----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 12:33:59.305 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 1 --ohess -- orca.xyz hostname : node317 coordinate file : orca.xyz omp threads : 12 molecular fragmentation (1/2 indicates fragments): 111111111111111111111111111111111111111111111111111111112111111111111112 22 # atoms in fragment 1/2: 70 4 fragment masses (1/2) : 868.24 30.03 CMA distance (Bohr) : 10.302 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 ................................................... : SETUP : :.................................................: : # basis functions 236 : : # atomic orbitals 232 : : # shells 124 : : # electrons 237 : : 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 -131.4444809 -0.131444E+03 0.711E+00 1.78 0.0 T 2 -130.7690513 0.675430E+00 0.728E+00 1.41 1.0 T 3 -132.6537565 -0.188471E+01 0.330E+00 1.16 1.0 T 4 -132.6600934 -0.633689E-02 0.273E+00 1.25 1.0 T 5 -132.5730448 0.870486E-01 0.157E+00 1.27 1.0 T 6 -132.7287924 -0.155748E+00 0.441E-01 1.20 1.0 T 7 -132.7309474 -0.215503E-02 0.382E-01 1.20 1.0 T 8 -132.7328409 -0.189350E-02 0.205E-01 1.18 1.0 T 9 -132.7324847 0.356210E-03 0.175E-01 1.19 1.0 T 10 -132.7330562 -0.571475E-03 0.123E-01 1.20 1.0 T 11 -132.7332385 -0.182296E-03 0.727E-02 1.19 1.0 T 12 -132.7332947 -0.562364E-04 0.588E-02 1.19 1.0 T 13 -132.7333197 -0.250351E-04 0.338E-02 1.19 1.0 T 14 -132.7333352 -0.154276E-04 0.140E-02 1.19 1.0 T 15 -132.7333377 -0.255431E-05 0.788E-03 1.19 1.5 T 16 -132.7333379 -0.175830E-06 0.470E-03 1.19 2.5 T 17 -132.7333381 -0.182925E-06 0.268E-03 1.19 4.3 T 18 -132.7333382 -0.159293E-06 0.168E-03 1.19 6.9 T 19 -132.7333383 -0.411445E-07 0.103E-03 1.19 11.3 T 20 -132.7333383 -0.145703E-07 0.554E-04 1.19 21.0 T 21 -132.7333383 -0.473824E-08 0.334E-04 1.19 34.8 T *** convergence criteria satisfied after 21 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8682448 -23.6261 ... ... ... ... 113 2.0000 -0.4346130 -11.8264 114 2.0000 -0.4300011 -11.7009 115 2.0000 -0.4263531 -11.6017 116 1.9998 -0.4247864 -11.5590 117 1.9997 -0.4242864 -11.5454 118 1.9900 -0.4210559 -11.4575 119 1.0106 -0.4123754 -11.2213 (HOMO) 120 -0.3684700 -10.0266 (LUMO) 121 -0.3493371 -9.5059 122 -0.3285158 -8.9394 123 -0.3197393 -8.7005 124 -0.3144095 -8.5555 ... ... ... 232 1.3841745 37.6653 ------------------------------------------------------------- HL-Gap 0.0439054 Eh 1.1947 eV Fermi-level -0.4035557 Eh -10.9813 eV SCC (total) 0 d, 0 h, 0 min, 0.258 sec SCC setup ... 0 min, 0.003 sec ( 0.999%) Dispersion ... 0 min, 0.002 sec ( 0.763%) classical contributions ... 0 min, 0.000 sec ( 0.087%) integral evaluation ... 0 min, 0.010 sec ( 3.797%) iterations ... 0 min, 0.214 sec ( 82.937%) molecular gradient ... 0 min, 0.028 sec ( 10.932%) printout ... 0 min, 0.001 sec ( 0.464%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -131.164414632495 Eh :: :: total w/o Gsasa/hb -131.116444766700 Eh :: :: gradient norm 0.094665798375 Eh/a0 :: :: HOMO-LUMO gap 1.194725563409 eV :: ::.................................................:: :: SCC energy -132.733338290695 Eh :: :: -> isotropic ES 0.269149734169 Eh :: :: -> anisotropic ES -0.020752132059 Eh :: :: -> anisotropic XC 0.072381142273 Eh :: :: -> dispersion -0.109994149255 Eh :: :: -> Gsolv -0.118750722234 Eh :: :: -> Gelec -0.070780856440 Eh :: :: -> Gsasa -0.052493745666 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.565394011169 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 222 : : ANC micro-cycles 20 : : degrees of freedom 216 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9407531629148831E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010054 0.010133 0.010210 0.010258 0.010372 0.010550 0.010610 0.010708 0.010775 0.011001 0.011186 Highest eigenvalues 2.077417 2.084627 2.187957 2.213910 2.225665 2.233014 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -132.7333383 -0.132733E+03 0.148E-04 1.19 0.0 T 2 -132.7333383 -0.796945E-10 0.151E-04 1.19 76.8 T 3 -132.7333383 -0.246473E-09 0.869E-05 1.19 133.8 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.040 sec * total energy : -131.1644146 Eh change -0.2087177E-08 Eh gradient norm : 0.0946683 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3887416 α lambda -0.2059851E-01 maximum displ.: 0.1543656 α in ANC's #48, #52, #77, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -132.8234341 -0.132823E+03 0.321E-01 1.27 0.0 T 2 -132.8225206 0.913494E-03 0.519E-01 1.27 1.0 T 3 -132.8241565 -0.163589E-02 0.991E-02 1.27 1.0 T 4 -132.8241700 -0.134688E-04 0.961E-02 1.28 1.0 T 5 -132.8241769 -0.687206E-05 0.289E-02 1.28 1.0 T 6 -132.8241946 -0.177321E-04 0.177E-02 1.28 1.0 T 7 -132.8241960 -0.134757E-05 0.662E-03 1.28 1.8 T 8 -132.8241963 -0.318423E-06 0.436E-03 1.28 2.7 T 9 -132.8241964 -0.101856E-06 0.365E-03 1.28 3.2 T 10 -132.8241964 -0.756781E-07 0.222E-03 1.28 5.2 T 11 -132.8241965 -0.387975E-07 0.152E-03 1.28 7.7 T 12 -132.8241965 0.800151E-08 0.124E-03 1.28 9.4 T 13 -132.8241965 -0.468359E-07 0.628E-04 1.28 18.5 T 14 -132.8241965 -0.897558E-08 0.365E-04 1.28 31.9 T SCC iter. ... 0 min, 0.242 sec gradient ... 0 min, 0.038 sec * total energy : -131.1794362 Eh change -0.1502154E-01 Eh gradient norm : 0.0441766 Eh/α predicted -0.1185571E-01 ( -21.08%) displ. norm : 0.4425953 α lambda -0.9925281E-02 maximum displ.: 0.1443545 α in ANC's #48, #35, #31, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -132.8815957 -0.132882E+03 0.322E-01 1.33 0.0 T 2 -132.8809018 0.693889E-03 0.512E-01 1.33 1.0 T 3 -132.8822740 -0.137223E-02 0.862E-02 1.33 1.0 T 4 -132.8822790 -0.498575E-05 0.910E-02 1.34 1.0 T 5 -132.8822909 -0.118620E-04 0.251E-02 1.34 1.0 T 6 -132.8823013 -0.104377E-04 0.141E-02 1.34 1.0 T 7 -132.8823024 -0.103461E-05 0.730E-03 1.34 1.6 T 8 -132.8823027 -0.328535E-06 0.441E-03 1.34 2.6 T 9 -132.8823028 -0.955221E-07 0.368E-03 1.34 3.2 T 10 -132.8823029 -0.120642E-06 0.223E-03 1.34 5.2 T 11 -132.8823029 -0.185839E-07 0.168E-03 1.34 6.9 T 12 -132.8823030 -0.302066E-07 0.109E-03 1.34 10.6 T 13 -132.8823030 -0.213688E-07 0.504E-04 1.34 23.1 T 14 -132.8823030 0.359023E-09 0.396E-04 1.34 29.3 T SCC iter. ... 0 min, 0.230 sec gradient ... 0 min, 0.042 sec * total energy : -131.1851433 Eh change -0.5707133E-02 Eh gradient norm : 0.0208803 Eh/α predicted -0.5934774E-02 ( 3.99%) displ. norm : 0.4228942 α lambda -0.3905100E-02 maximum displ.: 0.1703910 α in ANC's #33, #15, #34, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -132.8918806 -0.132892E+03 0.356E-01 1.24 0.0 T 2 -132.8910081 0.872501E-03 0.551E-01 1.27 1.0 T 3 -132.8927960 -0.178784E-02 0.127E-01 1.26 1.0 T 4 -132.8928143 -0.182847E-04 0.107E-01 1.26 1.0 T 5 -132.8928415 -0.272632E-04 0.412E-02 1.26 1.0 T 6 -132.8928510 -0.952387E-05 0.158E-02 1.27 1.0 T 7 -132.8928517 -0.609841E-06 0.629E-03 1.27 1.8 T 8 -132.8928516 0.671637E-07 0.604E-03 1.27 1.9 T 9 -132.8928519 -0.354308E-06 0.197E-03 1.27 5.9 T 10 -132.8928520 -0.375321E-07 0.144E-03 1.27 8.1 T 11 -132.8928520 -0.342069E-08 0.118E-03 1.27 9.8 T 12 -132.8928520 -0.160631E-07 0.596E-04 1.27 19.5 T 13 -132.8928520 -0.256935E-08 0.342E-04 1.27 34.0 T SCC iter. ... 0 min, 0.201 sec gradient ... 0 min, 0.035 sec * total energy : -131.1846277 Eh change 0.5156231E-03 Eh gradient norm : 0.0340806 Eh/α predicted -0.2301785E-02 (-546.41%) displ. norm : 0.2638758 α lambda -0.5127028E-02 maximum displ.: 0.1280997 α in ANC's #31, #34, #32, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -132.8884224 -0.132888E+03 0.279E-01 1.31 0.0 T 2 -132.8868904 0.153197E-02 0.499E-01 1.32 1.0 T 3 -132.8891270 -0.223663E-02 0.911E-02 1.32 1.0 T 4 -132.8891152 0.118788E-04 0.657E-02 1.32 1.0 T 5 -132.8891431 -0.279730E-04 0.192E-02 1.31 1.0 T 6 -132.8891518 -0.866112E-05 0.115E-02 1.31 1.0 T 7 -132.8891552 -0.341675E-05 0.419E-03 1.31 2.8 T 8 -132.8891552 -0.192339E-07 0.333E-03 1.31 3.5 T 9 -132.8891553 -0.430510E-07 0.804E-04 1.31 14.5 T 10 -132.8891553 -0.556463E-08 0.612E-04 1.31 19.0 T SCC iter. ... 0 min, 0.170 sec gradient ... 0 min, 0.042 sec * total energy : -131.1874273 Eh change -0.2799588E-02 Eh gradient norm : 0.0123217 Eh/α predicted -0.2742011E-02 ( -2.06%) displ. norm : 0.2023360 α lambda -0.8559460E-03 maximum displ.: 0.0766510 α in ANC's #15, #18, #33, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -132.8859687 -0.132886E+03 0.789E-02 1.31 0.0 T 2 -132.8859442 0.244411E-04 0.982E-02 1.31 1.0 T 3 -132.8860084 -0.641453E-04 0.287E-02 1.31 1.0 T 4 -132.8860033 0.511001E-05 0.373E-02 1.31 1.0 T 5 -132.8860109 -0.760445E-05 0.645E-03 1.31 1.8 T 6 -132.8860115 -0.659341E-06 0.353E-03 1.31 3.3 T 7 -132.8860116 -0.447167E-07 0.208E-03 1.31 5.6 T 8 -132.8860116 -0.107466E-07 0.120E-03 1.31 9.7 T 9 -132.8860116 -0.726169E-08 0.741E-04 1.31 15.7 T 10 -132.8860116 -0.251245E-08 0.602E-04 1.31 19.3 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.031 sec * total energy : -131.1879809 Eh change -0.5536463E-03 Eh gradient norm : 0.0062764 Eh/α predicted -0.4454950E-03 ( -19.53%) displ. norm : 0.3160772 α lambda -0.6423988E-03 maximum displ.: 0.1319984 α in ANC's #15, #18, #33, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -132.8842100 -0.132884E+03 0.746E-02 1.30 0.0 T 2 -132.8841955 0.145500E-04 0.841E-02 1.31 1.0 T 3 -132.8842399 -0.444363E-04 0.387E-02 1.30 1.0 T 4 -132.8842384 0.149078E-05 0.217E-02 1.30 1.0 T 5 -132.8842456 -0.716877E-05 0.132E-02 1.30 1.0 T 6 -132.8842462 -0.598502E-06 0.309E-03 1.30 3.8 T 7 -132.8842463 -0.680760E-07 0.278E-03 1.30 4.2 T 8 -132.8842463 -0.291396E-07 0.146E-03 1.30 7.9 T 9 -132.8842463 -0.143081E-07 0.104E-03 1.30 11.1 T 10 -132.8842463 -0.719970E-08 0.878E-04 1.30 13.2 T 11 -132.8842463 -0.155856E-08 0.439E-04 1.30 26.5 T SCC iter. ... 0 min, 0.228 sec gradient ... 0 min, 0.042 sec * total energy : -131.1884124 Eh change -0.4315106E-03 Eh gradient norm : 0.0062677 Eh/α predicted -0.3532966E-03 ( -18.13%) displ. norm : 0.2686134 α lambda -0.3540215E-03 maximum displ.: 0.1109809 α in ANC's #15, #18, #10, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -132.8863527 -0.132886E+03 0.635E-02 1.29 0.0 T 2 -132.8863009 0.518027E-04 0.690E-02 1.30 1.0 T 3 -132.8863806 -0.796760E-04 0.353E-02 1.30 1.0 T 4 -132.8863829 -0.236270E-05 0.309E-02 1.29 1.0 T 5 -132.8863907 -0.780409E-05 0.784E-03 1.29 1.5 T 6 -132.8863914 -0.706249E-06 0.315E-03 1.30 3.7 T 7 -132.8863915 -0.874095E-07 0.225E-03 1.30 5.2 T 8 -132.8863915 -0.373879E-07 0.137E-03 1.30 8.5 T 9 -132.8863916 -0.247131E-07 0.108E-03 1.30 10.7 T 10 -132.8863916 -0.203175E-07 0.791E-04 1.30 14.7 T 11 -132.8863916 0.489791E-09 0.470E-04 1.29 24.7 T SCC iter. ... 0 min, 0.170 sec gradient ... 0 min, 0.037 sec * total energy : -131.1886670 Eh change -0.2545231E-03 Eh gradient norm : 0.0053742 Eh/α predicted -0.1897845E-03 ( -25.44%) displ. norm : 0.2929915 α lambda -0.2968322E-03 maximum displ.: 0.0982088 α in ANC's #18, #15, #10, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -132.8887291 -0.132889E+03 0.683E-02 1.29 0.0 T 2 -132.8887213 0.779792E-05 0.689E-02 1.30 1.0 T 3 -132.8887409 -0.196014E-04 0.389E-02 1.29 1.0 T 4 -132.8887399 0.104929E-05 0.149E-02 1.29 1.0 T 5 -132.8887446 -0.475096E-05 0.559E-03 1.29 2.1 T 6 -132.8887448 -0.168693E-06 0.322E-03 1.29 3.6 T 7 -132.8887449 -0.409678E-07 0.213E-03 1.29 5.5 T 8 -132.8887449 -0.357977E-07 0.125E-03 1.29 9.3 T 9 -132.8887449 -0.576372E-08 0.116E-03 1.29 10.1 T 10 -132.8887449 -0.767466E-08 0.657E-04 1.29 17.7 T 11 -132.8887449 -0.345170E-08 0.360E-04 1.29 32.3 T SCC iter. ... 0 min, 0.185 sec gradient ... 0 min, 0.044 sec * total energy : -131.1888769 Eh change -0.2099839E-03 Eh gradient norm : 0.0047119 Eh/α predicted -0.1611579E-03 ( -23.25%) displ. norm : 0.2920954 α lambda -0.2331654E-03 maximum displ.: 0.0963801 α in ANC's #10, #12, #4, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -132.8905275 -0.132891E+03 0.662E-02 1.30 0.0 T 2 -132.8905289 -0.136007E-05 0.543E-02 1.30 1.0 T 3 -132.8905321 -0.320044E-05 0.516E-02 1.30 1.0 T 4 -132.8905364 -0.432475E-05 0.174E-02 1.30 1.0 T 5 -132.8905402 -0.375821E-05 0.591E-03 1.30 2.0 T 6 -132.8905403 -0.174826E-06 0.341E-03 1.30 3.4 T 7 -132.8905404 -0.399396E-07 0.260E-03 1.30 4.5 T 8 -132.8905404 -0.366849E-07 0.128E-03 1.30 9.1 T 9 -132.8905404 -0.495817E-08 0.115E-03 1.30 10.1 T 10 -132.8905404 -0.610012E-08 0.876E-04 1.30 13.3 T 11 -132.8905404 -0.931473E-08 0.234E-04 1.30 49.6 T SCC iter. ... 0 min, 0.226 sec gradient ... 0 min, 0.035 sec * total energy : -131.1890318 Eh change -0.1549047E-03 Eh gradient norm : 0.0043446 Eh/α predicted -0.1265358E-03 ( -18.31%) displ. norm : 0.2501509 α lambda -0.1566210E-03 maximum displ.: 0.0970749 α in ANC's #10, #12, #4, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -132.8911549 -0.132891E+03 0.600E-02 1.30 0.0 T 2 -132.8911534 0.141511E-05 0.530E-02 1.30 1.0 T 3 -132.8911598 -0.633124E-05 0.346E-02 1.30 1.0 T 4 -132.8911606 -0.841816E-06 0.226E-02 1.30 1.0 T 5 -132.8911622 -0.156951E-05 0.413E-03 1.30 2.8 T 6 -132.8911623 -0.762109E-07 0.347E-03 1.30 3.4 T 7 -132.8911623 -0.543633E-07 0.153E-03 1.30 7.6 T 8 -132.8911623 -0.194984E-07 0.123E-03 1.30 9.4 T 9 -132.8911623 -0.794199E-08 0.102E-03 1.30 11.4 T 10 -132.8911624 -0.970948E-08 0.608E-04 1.30 19.1 T 11 -132.8911624 -0.190042E-08 0.414E-04 1.30 28.1 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.035 sec * total energy : -131.1891376 Eh change -0.1057989E-03 Eh gradient norm : 0.0033590 Eh/α predicted -0.8321167E-04 ( -21.35%) displ. norm : 0.2082774 α lambda -0.1047211E-03 maximum displ.: 0.0794234 α in ANC's #10, #12, #4, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -132.8909309 -0.132891E+03 0.472E-02 1.30 0.0 T 2 -132.8909305 0.390691E-06 0.370E-02 1.30 1.0 T 3 -132.8909325 -0.197952E-05 0.283E-02 1.30 1.0 T 4 -132.8909335 -0.999909E-06 0.229E-02 1.30 1.0 T 5 -132.8909355 -0.206180E-05 0.252E-03 1.30 4.6 T 6 -132.8909356 -0.372461E-07 0.209E-03 1.30 5.6 T 7 -132.8909356 -0.263949E-07 0.145E-03 1.30 8.0 T 8 -132.8909356 -0.193294E-07 0.932E-04 1.30 12.5 T 9 -132.8909356 -0.406561E-08 0.784E-04 1.30 14.8 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.037 sec * total energy : -131.1892131 Eh change -0.7541310E-04 Eh gradient norm : 0.0027005 Eh/α predicted -0.5463615E-04 ( -27.55%) displ. norm : 0.1938955 α lambda -0.8283767E-04 maximum displ.: 0.0830789 α in ANC's #10, #12, #4, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -132.8905428 -0.132891E+03 0.443E-02 1.29 0.0 T 2 -132.8905439 -0.107332E-05 0.359E-02 1.29 1.0 T 3 -132.8905461 -0.219045E-05 0.265E-02 1.29 1.0 T 4 -132.8905465 -0.400001E-06 0.179E-02 1.29 1.0 T 5 -132.8905474 -0.889167E-06 0.300E-03 1.29 3.9 T 6 -132.8905474 -0.496225E-07 0.217E-03 1.29 5.3 T 7 -132.8905474 -0.890094E-08 0.131E-03 1.29 8.8 T 8 -132.8905474 -0.123287E-07 0.949E-04 1.29 12.3 T 9 -132.8905474 -0.423290E-08 0.650E-04 1.29 17.9 T SCC iter. ... 0 min, 0.188 sec gradient ... 0 min, 0.040 sec * total energy : -131.1892716 Eh change -0.5851450E-04 Eh gradient norm : 0.0024163 Eh/α predicted -0.4297676E-04 ( -26.55%) displ. norm : 0.1761575 α lambda -0.6084581E-04 maximum displ.: 0.0766584 α in ANC's #10, #3, #4, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -132.8902719 -0.132890E+03 0.401E-02 1.29 0.0 T 2 -132.8902720 -0.992766E-07 0.350E-02 1.29 1.0 T 3 -132.8902744 -0.242940E-05 0.244E-02 1.29 1.0 T 4 -132.8902749 -0.431433E-06 0.136E-02 1.29 1.0 T 5 -132.8902756 -0.705004E-06 0.289E-03 1.29 4.0 T 6 -132.8902756 -0.350042E-07 0.166E-03 1.29 7.0 T 7 -132.8902756 -0.183226E-08 0.104E-03 1.29 11.1 T 8 -132.8902756 -0.757376E-08 0.760E-04 1.29 15.3 T 9 -132.8902756 -0.247906E-08 0.470E-04 1.29 24.7 T SCC iter. ... 0 min, 0.190 sec gradient ... 0 min, 0.040 sec * total energy : -131.1893147 Eh change -0.4310380E-04 Eh gradient norm : 0.0024780 Eh/α predicted -0.3136758E-04 ( -27.23%) displ. norm : 0.1715835 α lambda -0.5082684E-04 maximum displ.: 0.0758137 α in ANC's #10, #3, #4, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -132.8902243 -0.132890E+03 0.392E-02 1.29 0.0 T 2 -132.8902238 0.448204E-06 0.351E-02 1.29 1.0 T 3 -132.8902270 -0.320048E-05 0.240E-02 1.29 1.0 T 4 -132.8902274 -0.391756E-06 0.110E-02 1.29 1.1 T 5 -132.8902284 -0.105000E-05 0.286E-03 1.29 4.1 T 6 -132.8902285 -0.388803E-07 0.160E-03 1.29 7.3 T 7 -132.8902285 -0.522553E-08 0.111E-03 1.29 10.4 T 8 -132.8902285 -0.642493E-08 0.720E-04 1.29 16.1 T 9 -132.8902285 -0.199853E-08 0.382E-04 1.29 30.5 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.039 sec * total energy : -131.1893507 Eh change -0.3605817E-04 Eh gradient norm : 0.0024205 Eh/α predicted -0.2616468E-04 ( -27.44%) displ. norm : 0.1663054 α lambda -0.4323040E-04 maximum displ.: 0.0740890 α in ANC's #10, #3, #4, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -132.8905465 -0.132891E+03 0.365E-02 1.29 0.0 T 2 -132.8905442 0.222768E-05 0.312E-02 1.29 1.0 T 3 -132.8905469 -0.265017E-05 0.233E-02 1.29 1.0 T 4 -132.8905489 -0.204195E-05 0.127E-02 1.29 1.0 T 5 -132.8905501 -0.114927E-05 0.381E-03 1.29 3.1 T 6 -132.8905501 -0.568037E-07 0.149E-03 1.29 7.8 T 7 -132.8905501 -0.360478E-08 0.106E-03 1.29 11.0 T 8 -132.8905501 -0.407499E-08 0.621E-04 1.29 18.7 T 9 -132.8905501 -0.143439E-08 0.351E-04 1.29 33.2 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.035 sec * total energy : -131.1893818 Eh change -0.3109220E-04 Eh gradient norm : 0.0022118 Eh/α predicted -0.2221583E-04 ( -28.55%) displ. norm : 0.1582131 α lambda -0.3689981E-04 maximum displ.: 0.0698207 α in ANC's #10, #3, #7, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -132.8909552 -0.132891E+03 0.343E-02 1.29 0.0 T 2 -132.8909506 0.455008E-05 0.310E-02 1.29 1.0 T 3 -132.8909550 -0.434153E-05 0.230E-02 1.29 1.0 T 4 -132.8909580 -0.305070E-05 0.133E-02 1.29 1.0 T 5 -132.8909588 -0.821084E-06 0.313E-03 1.29 3.7 T 6 -132.8909589 -0.419933E-07 0.138E-03 1.29 8.4 T 7 -132.8909589 -0.366126E-08 0.917E-04 1.29 12.7 T 8 -132.8909589 -0.452820E-08 0.628E-04 1.29 18.5 T SCC iter. ... 0 min, 0.158 sec gradient ... 0 min, 0.039 sec * total energy : -131.1894086 Eh change -0.2680331E-04 Eh gradient norm : 0.0018883 Eh/α predicted -0.1891511E-04 ( -29.43%) displ. norm : 0.2248142 α lambda -0.3161672E-04 maximum displ.: 0.0985086 α in ANC's #10, #3, #4, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -132.8913863 -0.132891E+03 0.488E-02 1.29 0.0 T 2 -132.8913780 0.832087E-05 0.453E-02 1.29 1.0 T 3 -132.8913864 -0.840285E-05 0.341E-02 1.29 1.0 T 4 -132.8913908 -0.447591E-05 0.156E-02 1.29 1.0 T 5 -132.8913928 -0.191106E-05 0.429E-03 1.29 2.7 T 6 -132.8913928 -0.973170E-07 0.197E-03 1.29 5.9 T 7 -132.8913929 -0.500418E-08 0.112E-03 1.29 10.4 T 8 -132.8913929 -0.954995E-08 0.818E-04 1.29 14.2 T 9 -132.8913929 -0.418495E-08 0.505E-04 1.29 23.0 T SCC iter. ... 0 min, 0.160 sec gradient ... 0 min, 0.041 sec * total energy : -131.1894379 Eh change -0.2925315E-04 Eh gradient norm : 0.0021247 Eh/α predicted -0.1616823E-04 ( -44.73%) displ. norm : 0.0895688 α lambda -0.2142793E-04 maximum displ.: 0.0353836 α in ANC's #10, #2, #4, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -132.8914123 -0.132891E+03 0.211E-02 1.29 0.0 T 2 -132.8914122 0.256970E-07 0.168E-02 1.29 1.0 T 3 -132.8914124 -0.131827E-06 0.164E-02 1.29 1.0 T 4 -132.8914127 -0.316390E-06 0.371E-03 1.29 3.1 T 5 -132.8914130 -0.360586E-06 0.155E-03 1.29 7.5 T 6 -132.8914130 -0.814904E-08 0.107E-03 1.29 10.9 T 7 -132.8914131 -0.602989E-08 0.495E-04 1.29 23.5 T 8 -132.8914131 -0.209849E-08 0.289E-04 1.29 40.2 T SCC iter. ... 0 min, 0.168 sec gradient ... 0 min, 0.046 sec * total energy : -131.1894567 Eh change -0.1878332E-04 Eh gradient norm : 0.0019379 Eh/α predicted -0.1080425E-04 ( -42.48%) displ. norm : 0.4172809 α lambda -0.6497440E-04 maximum displ.: 0.1606200 α in ANC's #2, #10, #1, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -132.8906682 -0.132891E+03 0.993E-02 1.29 0.0 T 2 -132.8906664 0.180367E-05 0.755E-02 1.29 1.0 T 3 -132.8906692 -0.283220E-05 0.769E-02 1.29 1.0 T 4 -132.8906758 -0.660092E-05 0.152E-02 1.29 1.0 T 5 -132.8906872 -0.113650E-04 0.562E-03 1.29 2.1 T 6 -132.8906875 -0.289752E-06 0.319E-03 1.29 3.6 T 7 -132.8906875 -0.527478E-07 0.200E-03 1.29 5.8 T 8 -132.8906876 -0.756501E-07 0.118E-03 1.29 9.8 T 9 -132.8906876 -0.792625E-08 0.102E-03 1.29 11.4 T 10 -132.8906876 -0.722676E-08 0.749E-04 1.29 15.5 T 11 -132.8906876 -0.437174E-08 0.372E-04 1.29 31.3 T SCC iter. ... 0 min, 0.149 sec gradient ... 0 min, 0.039 sec * total energy : -131.1895081 Eh change -0.5144763E-04 Eh gradient norm : 0.0034748 Eh/α predicted -0.3500632E-04 ( -31.96%) displ. norm : 0.1102102 α lambda -0.2427692E-04 maximum displ.: 0.0448547 α in ANC's #2, #10, #1, ... * RMSD in coord.: 0.3855743 α energy gain -0.2509348E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9109733959817647E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010050 0.010157 0.010205 0.010304 0.010371 0.010568 0.010659 0.010678 0.011010 0.011270 0.011365 Highest eigenvalues 2.183303 2.184100 2.294983 2.324880 2.398469 2.402857 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -132.8906008 -0.132891E+03 0.237E-02 1.29 0.0 T 2 -132.8905997 0.108063E-05 0.155E-02 1.29 1.0 T 3 -132.8905923 0.737668E-05 0.228E-02 1.29 1.0 T 4 -132.8906011 -0.872511E-05 0.590E-03 1.29 2.0 T 5 -132.8906019 -0.799757E-06 0.161E-03 1.29 7.2 T 6 -132.8906019 -0.739396E-08 0.109E-03 1.29 10.6 T 7 -132.8906019 -0.169955E-07 0.522E-04 1.29 22.3 T 8 -132.8906019 -0.222602E-08 0.307E-04 1.29 37.8 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.041 sec * total energy : -131.1895294 Eh change -0.2130610E-04 Eh gradient norm : 0.0027136 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0294395 α lambda -0.1701191E-04 maximum displ.: 0.0096783 α in ANC's #16, #6, #10, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -132.8911234 -0.132891E+03 0.110E-02 1.29 0.0 T 2 -132.8911218 0.159461E-05 0.189E-02 1.29 1.0 T 3 -132.8911244 -0.259659E-05 0.414E-03 1.29 2.8 T 4 -132.8911243 0.630226E-07 0.326E-03 1.29 3.6 T 5 -132.8911244 -0.875206E-07 0.144E-03 1.29 8.1 T 6 -132.8911244 -0.176998E-07 0.565E-04 1.29 20.6 T 7 -132.8911244 -0.111237E-08 0.265E-04 1.29 43.9 T SCC iter. ... 0 min, 0.148 sec gradient ... 0 min, 0.047 sec * total energy : -131.1895459 Eh change -0.1649954E-04 Eh gradient norm : 0.0016285 Eh/α predicted -0.1071104E-04 ( -35.08%) displ. norm : 0.1840120 α lambda -0.6216682E-04 maximum displ.: 0.0701771 α in ANC's #16, #6, #10, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -132.8927345 -0.132893E+03 0.525E-02 1.31 0.0 T 2 -132.8927161 0.184072E-04 0.572E-02 1.30 1.0 T 3 -132.8927514 -0.353448E-04 0.297E-02 1.30 1.0 T 4 -132.8927537 -0.223573E-05 0.226E-02 1.30 1.0 T 5 -132.8927567 -0.299700E-05 0.543E-03 1.30 2.1 T 6 -132.8927570 -0.303328E-06 0.254E-03 1.30 4.6 T 7 -132.8927570 -0.483239E-07 0.146E-03 1.30 8.0 T 8 -132.8927570 -0.969905E-08 0.883E-04 1.30 13.2 T 9 -132.8927570 -0.849556E-08 0.555E-04 1.30 20.9 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.032 sec * total energy : -131.1895239 Eh change 0.2204737E-04 Eh gradient norm : 0.0064537 Eh/α predicted -0.3155136E-04 (-243.11%) displ. norm : 0.0279035 α lambda -0.8115680E-04 maximum displ.: 0.0114236 α in ANC's #36, #39, #35, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -132.8920358 -0.132892E+03 0.252E-02 1.29 0.0 T 2 -132.8920327 0.311862E-05 0.256E-02 1.30 1.0 T 3 -132.8920407 -0.804706E-05 0.100E-02 1.30 1.2 T 4 -132.8920405 0.216569E-06 0.991E-03 1.30 1.2 T 5 -132.8920419 -0.145789E-05 0.305E-03 1.30 3.8 T 6 -132.8920420 -0.661627E-07 0.118E-03 1.30 9.9 T 7 -132.8920420 -0.790956E-08 0.494E-04 1.30 23.5 T 8 -132.8920420 0.608202E-08 0.425E-04 1.30 27.3 T SCC iter. ... 0 min, 0.167 sec gradient ... 0 min, 0.046 sec * total energy : -131.1895745 Eh change -0.5066852E-04 Eh gradient norm : 0.0032821 Eh/α predicted -0.4061538E-04 ( -19.84%) displ. norm : 0.0324309 α lambda -0.2695358E-04 maximum displ.: 0.0168873 α in ANC's #19, #28, #16, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -132.8910058 -0.132891E+03 0.120E-02 1.29 0.0 T 2 -132.8910033 0.249886E-05 0.175E-02 1.29 1.0 T 3 -132.8910074 -0.411080E-05 0.564E-03 1.29 2.1 T 4 -132.8910072 0.229787E-06 0.486E-03 1.29 2.4 T 5 -132.8910075 -0.286865E-06 0.149E-03 1.29 7.8 T 6 -132.8910075 -0.245403E-07 0.566E-04 1.29 20.5 T 7 -132.8910075 -0.458778E-08 0.365E-04 1.29 31.9 T SCC iter. ... 0 min, 0.147 sec gradient ... 0 min, 0.040 sec * total energy : -131.1895901 Eh change -0.1554198E-04 Eh gradient norm : 0.0008034 Eh/α predicted -0.1349764E-04 ( -13.15%) displ. norm : 0.0592382 α lambda -0.9753574E-05 maximum displ.: 0.0284581 α in ANC's #10, #9, #2, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -132.8906181 -0.132891E+03 0.123E-02 1.29 0.0 T 2 -132.8906182 -0.144134E-06 0.819E-03 1.29 1.4 T 3 -132.8906182 0.523267E-07 0.797E-03 1.29 1.5 T 4 -132.8906184 -0.161720E-06 0.249E-03 1.29 4.7 T 5 -132.8906184 -0.391518E-07 0.979E-04 1.29 11.9 T 6 -132.8906184 -0.258706E-08 0.573E-04 1.29 20.3 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.041 sec * total energy : -131.1896020 Eh change -0.1196847E-04 Eh gradient norm : 0.0009683 Eh/α predicted -0.4887469E-05 ( -59.16%) displ. norm : 0.2018431 α lambda -0.2675578E-04 maximum displ.: 0.0937389 α in ANC's #10, #9, #2, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -132.8899811 -0.132890E+03 0.398E-02 1.30 0.0 T 2 -132.8899819 -0.810084E-06 0.265E-02 1.30 1.0 T 3 -132.8899763 0.563506E-05 0.324E-02 1.30 1.0 T 4 -132.8899837 -0.746833E-05 0.873E-03 1.30 1.3 T 5 -132.8899845 -0.753558E-06 0.397E-03 1.30 2.9 T 6 -132.8899845 -0.622504E-07 0.139E-03 1.30 8.4 T 7 -132.8899845 -0.114637E-07 0.939E-04 1.30 12.4 T 8 -132.8899846 -0.452690E-08 0.625E-04 1.30 18.6 T SCC iter. ... 0 min, 0.168 sec gradient ... 0 min, 0.039 sec * total energy : -131.1896350 Eh change -0.3295968E-04 Eh gradient norm : 0.0018436 Eh/α predicted -0.1362191E-04 ( -58.67%) displ. norm : 0.4219198 α lambda -0.4689987E-04 maximum displ.: 0.1948993 α in ANC's #10, #9, #2, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -132.8886019 -0.132889E+03 0.840E-02 1.31 0.0 T 2 -132.8885924 0.952283E-05 0.598E-02 1.31 1.0 T 3 -132.8885571 0.353015E-04 0.682E-02 1.31 1.0 T 4 -132.8886166 -0.595342E-04 0.287E-02 1.31 1.0 T 5 -132.8886217 -0.506391E-05 0.828E-03 1.31 1.4 T 6 -132.8886222 -0.504244E-06 0.299E-03 1.31 3.9 T 7 -132.8886222 -0.373616E-07 0.232E-03 1.31 5.0 T 8 -132.8886223 -0.288350E-07 0.133E-03 1.31 8.7 T 9 -132.8886223 -0.787207E-08 0.851E-04 1.31 13.7 T 10 -132.8886223 -0.155546E-08 0.625E-04 1.31 18.6 T SCC iter. ... 0 min, 0.206 sec gradient ... 0 min, 0.038 sec * total energy : -131.1896879 Eh change -0.5286324E-04 Eh gradient norm : 0.0028074 Eh/α predicted -0.2531058E-04 ( -52.12%) displ. norm : 0.3708283 α lambda -0.5761949E-04 maximum displ.: 0.1718072 α in ANC's #10, #9, #2, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -132.8876013 -0.132888E+03 0.747E-02 1.31 0.0 T 2 -132.8876037 -0.247833E-05 0.471E-02 1.31 1.0 T 3 -132.8875760 0.277515E-04 0.577E-02 1.31 1.0 T 4 -132.8876084 -0.324384E-04 0.149E-02 1.31 1.0 T 5 -132.8876111 -0.264243E-05 0.734E-03 1.31 1.6 T 6 -132.8876113 -0.185434E-06 0.257E-03 1.31 4.5 T 7 -132.8876113 -0.423470E-07 0.167E-03 1.31 7.0 T 8 -132.8876113 -0.135315E-07 0.108E-03 1.31 10.7 T 9 -132.8876113 -0.538392E-08 0.768E-04 1.31 15.1 T 10 -132.8876113 -0.254587E-08 0.495E-04 1.31 23.5 T SCC iter. ... 0 min, 0.207 sec gradient ... 0 min, 0.042 sec * total energy : -131.1897382 Eh change -0.5028131E-04 Eh gradient norm : 0.0033950 Eh/α predicted -0.3277632E-04 ( -34.81%) displ. norm : 0.4214831 α lambda -0.7903804E-04 maximum displ.: 0.1928859 α in ANC's #10, #9, #2, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -132.8871922 -0.132887E+03 0.862E-02 1.32 0.0 T 2 -132.8871980 -0.577551E-05 0.532E-02 1.32 1.0 T 3 -132.8871840 0.139888E-04 0.669E-02 1.32 1.0 T 4 -132.8872000 -0.160296E-04 0.128E-02 1.32 1.0 T 5 -132.8872029 -0.288514E-05 0.559E-03 1.32 2.1 T 6 -132.8872030 -0.643334E-07 0.350E-03 1.32 3.3 T 7 -132.8872031 -0.823269E-07 0.185E-03 1.32 6.3 T 8 -132.8872031 -0.310686E-07 0.117E-03 1.32 10.0 T 9 -132.8872031 -0.483499E-08 0.878E-04 1.32 13.2 T 10 -132.8872031 -0.413021E-08 0.564E-04 1.32 20.6 T SCC iter. ... 0 min, 0.199 sec gradient ... 0 min, 0.040 sec * total energy : -131.1898085 Eh change -0.7035645E-04 Eh gradient norm : 0.0033800 Eh/α predicted -0.4654106E-04 ( -33.85%) displ. norm : 0.4555847 α lambda -0.1247913E-03 maximum displ.: 0.2175974 α in ANC's #9, #10, #5, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -132.8882203 -0.132888E+03 0.958E-02 1.32 0.0 T 2 -132.8882212 -0.930862E-06 0.623E-02 1.32 1.0 T 3 -132.8881662 0.550282E-04 0.959E-02 1.32 1.0 T 4 -132.8882275 -0.613380E-04 0.142E-02 1.32 1.0 T 5 -132.8882335 -0.599492E-05 0.586E-03 1.32 2.0 T 6 -132.8882338 -0.274303E-06 0.324E-03 1.32 3.6 T 7 -132.8882339 -0.475405E-07 0.243E-03 1.32 4.8 T 8 -132.8882339 -0.540152E-07 0.130E-03 1.32 8.9 T 9 -132.8882339 -0.311917E-08 0.100E-03 1.32 11.6 T 10 -132.8882339 -0.707979E-08 0.729E-04 1.32 15.9 T 11 -132.8882339 -0.636638E-08 0.272E-04 1.32 42.8 T SCC iter. ... 0 min, 0.151 sec gradient ... 0 min, 0.041 sec * total energy : -131.1899204 Eh change -0.1118650E-03 Eh gradient norm : 0.0037409 Eh/α predicted -0.7534443E-04 ( -32.65%) displ. norm : 0.4981530 α lambda -0.1617239E-03 maximum displ.: 0.2466012 α in ANC's #9, #10, #5, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -132.8892410 -0.132889E+03 0.108E-01 1.33 0.0 T 2 -132.8892469 -0.581583E-05 0.654E-02 1.33 1.0 T 3 -132.8892111 0.357192E-04 0.971E-02 1.33 1.0 T 4 -132.8892486 -0.374796E-04 0.116E-02 1.33 1.0 T 5 -132.8892529 -0.430627E-05 0.565E-03 1.33 2.1 T 6 -132.8892530 -0.536971E-07 0.407E-03 1.33 2.9 T 7 -132.8892531 -0.980595E-07 0.226E-03 1.33 5.1 T 8 -132.8892531 -0.412051E-07 0.134E-03 1.33 8.7 T 9 -132.8892531 -0.388911E-08 0.103E-03 1.33 11.3 T 10 -132.8892531 -0.597839E-08 0.907E-04 1.33 12.8 T 11 -132.8892531 -0.761079E-08 0.236E-04 1.33 49.3 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.045 sec * total energy : -131.1900444 Eh change -0.1240160E-03 Eh gradient norm : 0.0047353 Eh/α predicted -0.1009274E-03 ( -18.62%) displ. norm : 0.3282818 α lambda -0.1319584E-03 maximum displ.: 0.1632341 α in ANC's #9, #5, #10, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -132.8915797 -0.132892E+03 0.748E-02 1.33 0.0 T 2 -132.8915822 -0.248821E-05 0.454E-02 1.33 1.0 T 3 -132.8915608 0.214129E-04 0.642E-02 1.33 1.0 T 4 -132.8915840 -0.232673E-04 0.682E-03 1.33 1.7 T 5 -132.8915855 -0.149802E-05 0.447E-03 1.33 2.6 T 6 -132.8915857 -0.122554E-06 0.289E-03 1.33 4.0 T 7 -132.8915857 -0.262419E-07 0.163E-03 1.33 7.1 T 8 -132.8915857 -0.275706E-07 0.120E-03 1.33 9.7 T 9 -132.8915857 -0.367629E-08 0.898E-04 1.33 12.9 T 10 -132.8915857 0.223133E-08 0.650E-04 1.33 17.9 T SCC iter. ... 0 min, 0.139 sec gradient ... 0 min, 0.032 sec * total energy : -131.1901383 Eh change -0.9389989E-04 Eh gradient norm : 0.0048044 Eh/α predicted -0.7308927E-04 ( -22.16%) displ. norm : 0.3041795 α lambda -0.9252741E-04 maximum displ.: 0.1492682 α in ANC's #9, #5, #10, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -132.8891833 -0.132889E+03 0.698E-02 1.33 0.0 T 2 -132.8891707 0.125698E-04 0.456E-02 1.33 1.0 T 3 -132.8890454 0.125309E-03 0.733E-02 1.33 1.0 T 4 -132.8891825 -0.137101E-03 0.188E-02 1.33 1.0 T 5 -132.8891948 -0.122485E-04 0.487E-03 1.33 2.4 T 6 -132.8891948 -0.365826E-07 0.298E-03 1.33 3.9 T 7 -132.8891949 -0.132512E-06 0.166E-03 1.33 7.0 T 8 -132.8891950 -0.341668E-07 0.959E-04 1.33 12.1 T 9 -132.8891950 -0.671520E-08 0.789E-04 1.33 14.7 T SCC iter. ... 0 min, 0.187 sec gradient ... 0 min, 0.039 sec * total energy : -131.1901951 Eh change -0.5685132E-04 Eh gradient norm : 0.0029016 Eh/α predicted -0.5054643E-04 ( -11.09%) displ. norm : 0.1941275 α lambda -0.7417360E-04 maximum displ.: 0.0954126 α in ANC's #16, #14, #7, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -132.8908441 -0.132891E+03 0.391E-02 1.33 0.0 T 2 -132.8908313 0.128077E-04 0.374E-02 1.32 1.0 T 3 -132.8908500 -0.186827E-04 0.270E-02 1.33 1.0 T 4 -132.8908560 -0.602920E-05 0.174E-02 1.33 1.0 T 5 -132.8908585 -0.245855E-05 0.422E-03 1.33 2.8 T 6 -132.8908587 -0.211669E-06 0.256E-03 1.32 4.5 T 7 -132.8908587 -0.368973E-07 0.134E-03 1.32 8.7 T 8 -132.8908587 0.271967E-09 0.786E-04 1.33 14.8 T 9 -132.8908587 -0.127235E-07 0.550E-04 1.33 21.1 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.036 sec * total energy : -131.1902241 Eh change -0.2896458E-04 Eh gradient norm : 0.0047835 Eh/α predicted -0.3848446E-04 ( 32.87%) displ. norm : 0.0398811 α lambda -0.3789312E-04 maximum displ.: 0.0202694 α in ANC's #6, #3, #1, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -132.8893047 -0.132889E+03 0.140E-02 1.32 0.0 T 2 -132.8892989 0.577994E-05 0.201E-02 1.33 1.0 T 3 -132.8893081 -0.920849E-05 0.699E-03 1.33 1.7 T 4 -132.8893075 0.598355E-06 0.632E-03 1.32 1.8 T 5 -132.8893082 -0.701455E-06 0.259E-03 1.33 4.5 T 6 -132.8893083 -0.796899E-07 0.736E-04 1.33 15.8 T 7 -132.8893083 -0.102324E-07 0.480E-04 1.33 24.2 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.041 sec * total energy : -131.1902526 Eh change -0.2848567E-04 Eh gradient norm : 0.0020252 Eh/α predicted -0.1898119E-04 ( -33.37%) displ. norm : 0.1169413 α lambda -0.4140591E-04 maximum displ.: 0.0465688 α in ANC's #10, #11, #2, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -132.8884418 -0.132888E+03 0.288E-02 1.32 0.0 T 2 -132.8884343 0.749901E-05 0.334E-02 1.32 1.0 T 3 -132.8884479 -0.136241E-04 0.143E-02 1.32 1.0 T 4 -132.8884477 0.259411E-06 0.123E-02 1.32 1.0 T 5 -132.8884488 -0.112014E-05 0.508E-03 1.32 2.3 T 6 -132.8884490 -0.236356E-06 0.122E-03 1.32 9.5 T 7 -132.8884490 -0.132027E-07 0.834E-04 1.32 13.9 T 8 -132.8884490 -0.204022E-08 0.531E-04 1.32 21.9 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.041 sec * total energy : -131.1902796 Eh change -0.2702072E-04 Eh gradient norm : 0.0018781 Eh/α predicted -0.2098694E-04 ( -22.33%) displ. norm : 0.1433010 α lambda -0.1810564E-04 maximum displ.: 0.0521979 α in ANC's #11, #10, #2, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -132.8879454 -0.132888E+03 0.312E-02 1.32 0.0 T 2 -132.8879453 0.141743E-06 0.339E-02 1.32 1.0 T 3 -132.8879498 -0.452673E-05 0.165E-02 1.32 1.0 T 4 -132.8879494 0.418075E-06 0.110E-02 1.32 1.1 T 5 -132.8879502 -0.774803E-06 0.350E-03 1.32 3.3 T 6 -132.8879503 -0.759043E-07 0.140E-03 1.32 8.3 T 7 -132.8879503 -0.427264E-08 0.835E-04 1.32 13.9 T 8 -132.8879503 -0.287747E-08 0.779E-04 1.32 14.9 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.029 sec * total energy : -131.1902960 Eh change -0.1640987E-04 Eh gradient norm : 0.0020883 Eh/α predicted -0.9136161E-05 ( -44.33%) displ. norm : 0.0615336 α lambda -0.1344531E-04 maximum displ.: 0.0239836 α in ANC's #3, #11, #2, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -132.8885117 -0.132889E+03 0.135E-02 1.32 0.0 T 2 -132.8885113 0.337069E-06 0.162E-02 1.32 1.0 T 3 -132.8885123 -0.992605E-06 0.716E-03 1.32 1.6 T 4 -132.8885123 0.361133E-07 0.460E-03 1.32 2.5 T 5 -132.8885124 -0.132372E-06 0.133E-03 1.32 8.8 T 6 -132.8885124 -0.128135E-07 0.726E-04 1.32 16.0 T 7 -132.8885124 -0.134401E-08 0.472E-04 1.32 24.7 T SCC iter. ... 0 min, 0.146 sec gradient ... 0 min, 0.038 sec * total energy : -131.1903070 Eh change -0.1098749E-04 Eh gradient norm : 0.0014167 Eh/α predicted -0.6751902E-05 ( -38.55%) displ. norm : 0.2140660 α lambda -0.2712018E-04 maximum displ.: 0.0924136 α in ANC's #3, #6, #1, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -132.8895151 -0.132890E+03 0.454E-02 1.32 0.0 T 2 -132.8895082 0.694516E-05 0.501E-02 1.32 1.0 T 3 -132.8895205 -0.122664E-04 0.272E-02 1.32 1.0 T 4 -132.8895210 -0.483919E-06 0.168E-02 1.32 1.0 T 5 -132.8895224 -0.147950E-05 0.347E-03 1.32 3.3 T 6 -132.8895226 -0.122027E-06 0.214E-03 1.32 5.4 T 7 -132.8895226 -0.107454E-07 0.132E-03 1.32 8.8 T 8 -132.8895226 -0.169566E-07 0.966E-04 1.32 12.0 T 9 -132.8895226 -0.334509E-08 0.699E-04 1.32 16.6 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.039 sec * total energy : -131.1903281 Eh change -0.2108719E-04 Eh gradient norm : 0.0022659 Eh/α predicted -0.1384033E-04 ( -34.37%) displ. norm : 0.0537376 α lambda -0.9175719E-05 maximum displ.: 0.0248296 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -132.8893542 -0.132889E+03 0.115E-02 1.32 0.0 T 2 -132.8893541 0.101682E-06 0.772E-03 1.32 1.5 T 3 -132.8893532 0.867306E-06 0.102E-02 1.32 1.1 T 4 -132.8893543 -0.106857E-05 0.274E-03 1.32 4.2 T 5 -132.8893545 -0.189222E-06 0.909E-04 1.32 12.8 T 6 -132.8893545 -0.296723E-08 0.544E-04 1.32 21.4 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.045 sec * total energy : -131.1903362 Eh change -0.8089252E-05 Eh gradient norm : 0.0017095 Eh/α predicted -0.4603693E-05 ( -43.09%) displ. norm : 0.1856991 α lambda -0.2377280E-04 maximum displ.: 0.0888696 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -132.8891236 -0.132889E+03 0.401E-02 1.32 0.0 T 2 -132.8891171 0.651371E-05 0.349E-02 1.32 1.0 T 3 -132.8891214 -0.431194E-05 0.315E-02 1.32 1.0 T 4 -132.8891250 -0.355923E-05 0.108E-02 1.32 1.1 T 5 -132.8891292 -0.425026E-05 0.306E-03 1.32 3.8 T 6 -132.8891293 -0.589814E-07 0.162E-03 1.32 7.2 T 7 -132.8891294 -0.543102E-07 0.100E-03 1.32 11.6 T 8 -132.8891294 -0.912871E-08 0.602E-04 1.32 19.3 T 9 -132.8891294 -0.948006E-09 0.427E-04 1.32 27.2 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.038 sec * total energy : -131.1903545 Eh change -0.1832185E-04 Eh gradient norm : 0.0015555 Eh/α predicted -0.1207227E-04 ( -34.11%) displ. norm : 0.0645996 α lambda -0.5340205E-05 maximum displ.: 0.0365974 α in ANC's #3, #1, #5, ... * RMSD in coord.: 0.3742019 α energy gain -0.8463967E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9039263426486356E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010042 0.010088 0.010138 0.010268 0.010347 0.010508 0.010587 0.010659 0.010938 0.011268 0.011326 Highest eigenvalues 2.181555 2.188333 2.285237 2.321146 2.373792 2.395067 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -132.8891749 -0.132889E+03 0.124E-02 1.32 0.0 T 2 -132.8891745 0.427491E-06 0.916E-03 1.32 1.3 T 3 -132.8891737 0.732953E-06 0.115E-02 1.32 1.0 T 4 -132.8891751 -0.137895E-05 0.435E-03 1.32 2.7 T 5 -132.8891754 -0.259739E-06 0.846E-04 1.32 13.7 T 6 -132.8891754 -0.611433E-08 0.570E-04 1.32 20.4 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.041 sec * total energy : -131.1903611 Eh change -0.6606258E-05 Eh gradient norm : 0.0008557 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0240770 α lambda -0.4243536E-05 maximum displ.: 0.0146532 α in ANC's #3, #1, #7, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -132.8895824 -0.132890E+03 0.763E-03 1.32 0.0 T 2 -132.8895824 -0.112628E-07 0.585E-03 1.32 2.0 T 3 -132.8895826 -0.165168E-06 0.403E-03 1.32 2.9 T 4 -132.8895826 -0.206000E-07 0.355E-03 1.32 3.3 T 5 -132.8895827 -0.763705E-07 0.681E-04 1.32 17.1 T 6 -132.8895827 -0.156354E-08 0.449E-04 1.32 25.9 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.040 sec * total energy : -131.1903653 Eh change -0.4180977E-05 Eh gradient norm : 0.0006157 Eh/α predicted -0.2240373E-05 ( -46.42%) displ. norm : 0.0724801 α lambda -0.1018820E-04 maximum displ.: 0.0411547 α in ANC's #3, #1, #18, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 44 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0259507 Eh -16.2843 kcal/mol total RMSD : 0.6666835 a0 0.3528 Å total power (kW/mol): -1.5484876 (step) -7.0975 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 9.600 sec optimizer setup ... 0 min, 0.001 sec ( 0.012%) model hessian ... 0 min, 0.470 sec ( 4.898%) ANC generation ... 0 min, 0.029 sec ( 0.299%) coordinate transformation ... 0 min, 0.006 sec ( 0.063%) single point calculation ... 0 min, 9.022 sec ( 93.988%) optimization log ... 0 min, 0.018 sec ( 0.186%) hessian update ... 0 min, 0.004 sec ( 0.038%) rational function ... 0 min, 0.016 sec ( 0.165%) ================ final structure: ================ 74 xtb: 6.5.1 (b24c23e) N -1.97164152840489 1.11423870934430 6.67359636382466 Mo -3.12784180197354 2.27967678391679 5.44561287143613 N -4.63916035915160 2.47018165467375 6.70241534844683 C -4.51057591405886 3.47104903740229 7.75367965024310 C -3.05003841257885 3.48460316022175 8.17543211698797 N -2.19037589548217 3.56759210184814 6.96166947867153 C -0.83446400989124 3.07180146652317 7.32062815705296 C -0.88612313240914 1.54221705789773 7.51289088658419 C -2.12726242059566 4.98963557360626 6.50701728427928 C -2.55239678845352 5.09783191488894 5.03501211481742 N -3.55793294008415 4.07423151357352 4.78338558242426 H 0.05904952040152 1.07809595054644 7.20627693676216 H -1.07178114488555 1.26095702030990 8.55675538052417 H -0.15267458309939 3.31918972341911 6.50117937048343 H -0.48521279576862 3.56625512435689 8.23295132646018 H -2.96080582874395 6.09117501696832 4.81797254993281 H -1.70239215336706 4.92038896571605 4.36301215305553 H -2.80964015350945 5.59097018910900 7.11271558626174 H -1.11928253685877 5.38979807519332 6.63885583136010 H -5.16185996853721 3.22381372497142 8.59820738007914 H -4.83747857275359 4.44453632251355 7.35928335618824 H -2.84395559424612 2.55280514931424 8.70997676092834 H -2.83879385783471 4.31999453422998 8.84964227462240 C -2.39377545201370 -0.05555744477905 6.29135135927056 N -3.41992073329032 0.25541820645078 5.49556297365792 C -4.07197563280726 0.05580748244994 4.33651013569476 O -4.36270212401581 1.17087405591789 3.84448677853725 C -4.40666192511557 -1.22947070250245 3.74099700420790 C -4.92159561138482 -1.26704646882248 2.44048208476302 C -5.24657610408563 -2.48126303665708 1.86641402783145 C -5.06721980220201 -3.66200279673085 2.57159892841772 C -4.56048378996899 -3.61480477657613 3.86363337924241 Br -4.31167573822893 -5.23822676729092 4.84613069583355 C -4.22712515367014 -2.41414598781010 4.46036104530215 C -4.74969477527717 4.45977054312773 4.32006452696270 N -5.11812804720770 5.68335906942918 4.24189520570709 C -6.29556757517811 6.14794730009247 3.72446324297017 O -6.70667808185406 5.85067772935003 2.61556235081049 C -6.97970491997280 7.11514150885974 4.62388222838284 C -8.18233690228928 7.69906556535978 4.23366769950700 C -8.84397792890191 8.56382291003292 5.08748121607909 C -8.32550890180242 8.84670404286937 6.34170070932701 C -7.13206087561463 8.25476528471792 6.72066422063159 Br -6.40719658397087 8.59411468951303 8.45402514217457 C -6.44874471314683 7.40173593867121 5.87793163451860 C -5.86955667362295 2.01571721684538 6.50697648591534 N -6.90806200612889 2.47751126877810 7.12429530989571 C -8.13377530236887 1.90062870679213 6.89631362634869 O -8.27468055112241 0.73195797596933 6.56187973650387 C -9.27482831481005 2.81653091172440 7.14092792241529 C -9.10020732612425 4.06849941098930 7.72632651137028 C -10.19145002808154 4.89384357217239 7.92868423946882 C -11.46047428961948 4.48875356733741 7.54695958015683 C -11.62264300594388 3.24118013150712 6.96430876579651 Br -13.37365118717842 2.67456496482364 6.42862936477906 C -10.54816990971212 2.39883285592344 6.76070678138886 H -1.97365854018437 -1.03413954467304 6.53147224718843 H -5.05393537771133 -0.34065522293650 1.90286801823047 H -5.64362864515688 -2.51699145230343 0.86408569571585 H -5.32123327931725 -4.61061341467412 2.12459876570879 H -3.85772533751080 -2.39635376305636 5.47311448107742 H -5.43491518800098 3.62853354248746 4.08764589237415 H -8.58109925174260 7.46430670329111 3.25815715850137 H -9.77218733056465 9.02082606502161 4.78098332247633 H -8.84364967134603 9.51563216116056 7.01199202144190 H -5.51232404012165 6.96125960413309 6.17912210508783 H -5.98362206675446 1.24990386928960 5.72547806236107 H -8.11160717350746 4.37271925580125 8.02868469300039 H -10.06306598634773 5.85896333095367 8.39326731925695 H -12.31544194365192 5.12843611605280 7.70139622442639 H -10.67141798738633 1.42349081761585 6.31323042158646 N -1.75811578910006 2.14586056975223 4.30338131424003 N -0.93591857465752 1.87022949266440 3.49317124349582 H -0.10332303793689 2.42580972033605 3.28081494853295 Bond Distances (Angstroems) --------------------------- N1-Mo2=2.0501 N1-C8=1.4373 N1-C24=1.3011 Mo2-N1=2.0501 Mo2-N3=1.9748 Mo2-N6=2.1991 Mo2-N11=1.9606 Mo2-C24=2.5899 Mo2-N25=2.0458 Mo2-C26=2.6584 Mo2-O27=2.3061 Mo2-N72=1.7885 N3-Mo2=1.9748 N3-C4=1.4572 N3-C46=1.3261 C4-N3=1.4572 C4-C5=1.5203 C4-H20=1.0948 C4-H21=1.1000 C5-C4=1.5203 C5-N6=1.4897 C5-H22=1.0938 C5-H23=1.0941 N6-Mo2=2.1991 N6-C5=1.4897 N6-C7=1.4877 N6-C9=1.4943 C7-N6=1.4877 C7-C8=1.5425 C7-H14=1.0943 C7-H15=1.0949 C8-N1=1.4373 C8-C7=1.5425 C8-H12=1.0967 C8-H13=1.0969 C9-N6=1.4943 C9-C10=1.5360 C9-H18=1.0928 C9-H19=1.0925 C10-C9=1.5360 C10-N11=1.4568 C10-H16=1.0957 C10-H17=1.0980 N11-Mo2=1.9606 N11-C10=1.4568 N11-C35=1.3355 H12-C8=1.0967 H13-C8=1.0969 H14-C7=1.0943 H15-C7=1.0949 H16-C10=1.0957 H17-C10=1.0980 H18-C9=1.0928 H19-C9=1.0925 H20-C4=1.0948 H21-C4=1.1000 H22-C5=1.0938 H23-C5=1.0941 C24-N1=1.3011 C24-Mo2=2.5899 C24-N25=1.3353 C24-H57=1.0917 N25-Mo2=2.0458 N25-C24=1.3353 N25-C26=1.3448 C26-Mo2=2.6584 C26-N25=1.3448 C26-O27=1.2530 C26-C28=1.4555 O27-Mo2=2.3061 O27-C26=1.2530 C28-C26=1.4555 C28-C29=1.3993 C28-C34=1.3976 C29-C28=1.3993 C29-C30=1.3818 C29-H58=1.0792 C30-C29=1.3818 C30-C31=1.3869 C30-H59=1.0787 C31-C30=1.3869 C31-C32=1.3887 C31-H60=1.0790 C32-C31=1.3887 C32-Br33=1.9138 C32-C34=1.3816 Br33-C32=1.9138 C34-C28=1.3976 C34-C32=1.3816 C34-H61=1.0782 C35-N11=1.3355 C35-N36=1.2802 C35-H62=1.1020 N36-C35=1.2802 N36-C37=1.3675 C37-N36=1.3675 C37-O38=1.2194 C37-C39=1.4874 O38-C37=1.2194 C39-C37=1.4874 C39-C40=1.3927 C39-C45=1.3917 C40-C39=1.3927 C40-C41=1.3837 C40-H63=1.0797 C41-C40=1.3837 C41-C42=1.3863 C41-H64=1.0791 C42-C41=1.3863 C42-C43=1.3850 C42-H65=1.0795 C43-C42=1.3850 C43-Br44=1.9092 C43-C45=1.3801 Br44-C43=1.9092 C45-C39=1.3917 C45-C43=1.3801 C45-H66=1.0778 C46-N3=1.3261 C46-N47=1.2934 C46-H67=1.1001 N47-C46=1.2934 N47-C48=1.3737 C48-N47=1.3737 C48-O49=1.2237 C48-C50=1.4835 O49-C48=1.2237 C50-C48=1.4835 C50-C51=1.3931 C50-C56=1.3930 C51-C50=1.3931 C51-C52=1.3831 C51-H68=1.0776 C52-C51=1.3831 C52-C53=1.3857 C52-H69=1.0788 C53-C52=1.3857 C53-C54=1.3864 C53-H70=1.0789 C54-C53=1.3864 C54-Br55=1.9168 C54-C56=1.3804 Br55-C54=1.9168 C56-C50=1.3930 C56-C54=1.3804 C56-H71=1.0801 H57-C24=1.0917 H58-C29=1.0792 H59-C30=1.0787 H60-C31=1.0790 H61-C34=1.0782 H62-C35=1.1020 H63-C40=1.0797 H64-C41=1.0791 H65-C42=1.0795 H66-C45=1.0778 H67-C46=1.1001 H68-C51=1.0776 H69-C52=1.0788 H70-C53=1.0789 H71-C56=1.0801 N72-Mo2=1.7885 N72-N73=1.1868 N73-N72=1.1868 N73-H74=1.0232 H74-N73=1.0232 C H Rav=1.0883 sigma=0.0087 Rmin=1.0776 Rmax=1.1020 27 C C Rav=1.4168 sigma=0.0530 Rmin=1.3801 Rmax=1.5425 24 N H Rav=1.0232 sigma=0.0000 Rmin=1.0232 Rmax=1.0232 1 N C Rav=1.3854 sigma=0.0746 Rmin=1.2802 Rmax=1.4943 15 N N Rav=1.1868 sigma=0.0000 Rmin=1.1868 Rmax=1.1868 1 O C Rav=1.2321 sigma=0.0149 Rmin=1.2194 Rmax=1.2530 3 Br C Rav=1.9133 sigma=0.0031 Rmin=1.9092 Rmax=1.9168 3 Mo C Rav=2.6241 sigma=0.0343 Rmin=2.5899 Rmax=2.6584 2 Mo N Rav=2.0032 sigma=0.1232 Rmin=1.7885 Rmax=2.1991 6 Mo O Rav=2.3061 sigma=0.0000 Rmin=2.3061 Rmax=2.3061 1 selected bond angles (degree) -------------------- C8-N1-Mo2=127.33 C24-N1-Mo2= 98.75 C24-N1-C8=133.18 N3-Mo2-N1= 96.04 N6-Mo2-N1= 71.31 N6-Mo2-N3= 80.27 N11-Mo2-N1=147.82 N11-Mo2-N3= 87.64 N11-Mo2-N6= 77.90 C24-Mo2-N1= 29.77 C24-Mo2-N3= 95.51 C24-Mo2-N6=100.49 C24-Mo2-N11=176.19 N25-Mo2-N1= 60.23 N25-Mo2-N3= 88.32 N25-Mo2-N6=128.57 N25-Mo2-N11=151.96 N25-Mo2-C24= 30.72 C26-Mo2-N1= 88.55 C26-Mo2-N3= 94.27 C26-Mo2-N6=158.27 C26-Mo2-N11=123.15 C26-Mo2-C24= 58.84 C26-Mo2-N25= 29.75 O27-Mo2-N1=116.39 O27-Mo2-N3= 94.50 O27-Mo2-N6=171.31 O27-Mo2-N11= 95.06 O27-Mo2-C24= 86.84 O27-Mo2-N25= 57.64 O27-Mo2-C26= 28.11 N72-Mo2-N1= 84.73 N72-Mo2-N3=178.75 N72-Mo2-N6= 99.07 N72-Mo2-N11= 91.19 N72-Mo2-C24= 85.64 N72-Mo2-N25= 92.92 N72-Mo2-C26= 86.73 N72-Mo2-O27= 86.03 C4-N3-Mo2=117.25 C46-N3-Mo2=125.68 C46-N3-C4=115.06 C5-C4-N3=106.92 H20-C4-N3=110.42 H20-C4-C5=111.07 H21-C4-N3=108.84 H21-C4-C5=112.15 H21-C4-H20=107.44 N6-C5-C4=109.20 H22-C5-C4=108.00 H22-C5-N6=109.69 H23-C5-C4=111.30 H23-C5-N6=110.37 H23-C5-H22=108.24 C5-N6-Mo2=106.44 C7-N6-Mo2=111.08 C7-N6-C5=108.11 C9-N6-Mo2=111.44 C9-N6-C5=108.98 C9-N6-C7=110.61 C8-C7-N6=109.27 H14-C7-N6=108.17 H14-C7-C8=109.78 H15-C7-N6=109.96 H15-C7-C8=110.77 H15-C7-H14=108.85 C7-C8-N1=104.35 H12-C8-N1=111.20 H12-C8-C7=110.85 H13-C8-N1=110.58 H13-C8-C7=112.24 H13-C8-H12=107.66 C10-C9-N6=110.30 H18-C9-N6=109.19 H18-C9-C10=108.64 H19-C9-N6=110.54 H19-C9-C10=110.20 H19-C9-H18=107.92 N11-C10-C9=107.88 H16-C10-C9=110.91 H16-C10-N11=110.21 H17-C10-C9=111.15 H17-C10-N11=108.37 H17-C10-H16=108.29 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=261.72 N3-Mo2-N1-C24= 90.55 N6-Mo2-N1-C8=339.30 N6-Mo2-N1-C24=168.12 N11-Mo2-N1-C8=356.91 N11-Mo2-N1-C24=185.73 C24-Mo2-N1-C8=171.18 N25-Mo2-N1-C8=177.15 N25-Mo2-N1-C24= 5.97 C26-Mo2-N1-C8=167.59 C26-Mo2-N1-C24=356.41 O27-Mo2-N1-C8=163.64 O27-Mo2-N1-C24=352.47 N72-Mo2-N1-C8= 80.74 N72-Mo2-N1-C24=269.56 C4-N3-Mo2-N1= 80.91 C4-N3-Mo2-N6= 11.10 C4-N3-Mo2-N11=292.98 C4-N3-Mo2-C24=110.83 C4-N3-Mo2-N25=140.74 C4-N3-Mo2-C26=169.90 C4-N3-Mo2-O27=198.09 C4-N3-Mo2-N72=312.98 C46-N3-Mo2-N1=243.90 C46-N3-Mo2-N6=174.09 C46-N3-Mo2-N11= 95.97 C46-N3-Mo2-C24=273.82 C46-N3-Mo2-N25=303.73 C46-N3-Mo2-C26=332.89 C46-N3-Mo2-O27= 1.08 C46-N3-Mo2-N72=115.97 C5-C4-N3-Mo2=324.34 C5-C4-N3-C46=159.55 H20-C4-N3-Mo2=203.39 H20-C4-N3-C46= 38.60 H21-C4-N3-Mo2= 85.69 H21-C4-N3-C46=280.90 N6-C5-C4-N3= 48.87 N6-C5-C4-H20=169.40 N6-C5-C4-H21=289.64 H22-C5-C4-N3=289.64 H22-C5-C4-H20= 50.18 H22-C5-C4-H21=170.41 H23-C5-C4-N3=170.97 H23-C5-C4-H20=291.50 H23-C5-C4-H21= 51.74 C5-N6-Mo2-N1=276.54 C5-N6-Mo2-N3= 16.37 C5-N6-Mo2-N11=106.03 C5-N6-Mo2-C24=282.51 C5-N6-Mo2-N25=296.44 C5-N6-Mo2-C26=299.45 C5-N6-Mo2-O27= 69.84 C5-N6-Mo2-N72=195.30 C7-N6-Mo2-N1= 34.00 C7-N6-Mo2-N3=133.83 C7-N6-Mo2-N11=223.49 C7-N6-Mo2-C24= 39.97 C7-N6-Mo2-N25= 53.90 C7-N6-Mo2-C26= 56.91 C7-N6-Mo2-O27=187.30 C7-N6-Mo2-N72=312.76 C9-N6-Mo2-N1=157.84 C9-N6-Mo2-N3=257.67 C9-N6-Mo2-N11=347.32 C9-N6-Mo2-C24=163.80 C9-N6-Mo2-N25=177.74 C9-N6-Mo2-C26=180.75 C9-N6-Mo2-O27=311.13 C9-N6-Mo2-N72= 76.59 Mo2-N6-C5-C4=320.52 Mo2-N6-C5-H22= 78.69 Mo2-N6-C5-H23=197.86 C7-N6-C5-C4=201.11 C7-N6-C5-H22=319.28 C7-N6-C5-H23= 78.45 C9-N6-C5-C4= 80.83 C9-N6-C5-H22=199.00 C9-N6-C5-H23=318.17 C8-C7-N6-Mo2=315.46 C8-C7-N6-C5= 71.90 C8-C7-N6-C9=191.16 H14-C7-N6-Mo2= 74.94 H14-C7-N6-C5=191.38 H14-C7-N6-C9=310.63 H15-C7-N6-Mo2=193.68 H15-C7-N6-C5=310.12 H15-C7-N6-C9= 69.38 C7-C8-N1-Mo2= 2.27 C7-C8-N1-C24=170.27 H12-C8-N1-Mo2=242.71 H12-C8-N1-C24= 50.71 H13-C8-N1-Mo2=123.16 H13-C8-N1-C24=291.16 N1-C8-C7-N6= 27.42 N1-C8-C7-H14=268.95 N1-C8-C7-H15=148.71 H12-C8-C7-N6=147.21 H12-C8-C7-H14= 28.74 H12-C8-C7-H15=268.50 H13-C8-C7-N6=267.65 H13-C8-C7-H14=149.17 H13-C8-C7-H15= 28.93 C10-C9-N6-Mo2=351.90 C10-C9-N6-C5=234.72 C10-C9-N6-C7=116.00 H18-C9-N6-Mo2=111.21 H18-C9-N6-C5=354.03 H18-C9-N6-C7=235.31 H19-C9-N6-Mo2=229.78 H19-C9-N6-C5=112.61 H19-C9-N6-C7=353.88 N11-C10-C9-N6= 32.62 N11-C10-C9-H18=272.97 N11-C10-C9-H19=154.93 H16-C10-C9-N6=153.41 H16-C10-C9-H18= 33.76 H16-C10-C9-H19=275.72 H17-C10-C9-N6=273.94 H17-C10-C9-H18=154.30 H17-C10-C9-H19= 36.26 CMA Distance (Angstroems) --------------------------- R(CMA): 5.1336 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 236 : : # atomic orbitals 232 : : # shells 124 : : # electrons 237 : : 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 -132.8895827 -0.132890E+03 0.294E-04 1.32 0.0 T 2 -132.8895827 0.997829E-09 0.399E-04 1.32 29.2 T 3 -132.8895827 -0.177445E-08 0.184E-04 1.32 63.2 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8656789 -23.5563 ... ... ... ... 113 2.0000 -0.4320180 -11.7558 114 2.0000 -0.4269858 -11.6189 115 2.0000 -0.4225054 -11.4970 116 1.9999 -0.4217708 -11.4770 117 1.9997 -0.4206545 -11.4466 118 1.9984 -0.4189480 -11.4002 119 1.0020 -0.4068909 -11.0721 (HOMO) 120 -0.3583986 -9.7525 (LUMO) 121 -0.3373690 -9.1803 122 -0.3179676 -8.6523 123 -0.3096348 -8.4256 124 -0.3085805 -8.3969 ... ... ... 232 1.4790953 40.2482 ------------------------------------------------------------- HL-Gap 0.0484923 Eh 1.3195 eV Fermi-level -0.3977306 Eh -10.8228 eV SCC (total) 0 d, 0 h, 0 min, 0.099 sec SCC setup ... 0 min, 0.002 sec ( 2.443%) Dispersion ... 0 min, 0.001 sec ( 1.217%) classical contributions ... 0 min, 0.000 sec ( 0.134%) integral evaluation ... 0 min, 0.009 sec ( 8.765%) iterations ... 0 min, 0.045 sec ( 45.804%) molecular gradient ... 0 min, 0.040 sec ( 40.288%) printout ... 0 min, 0.001 sec ( 1.274%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -131.190365295807 Eh :: :: total w/o Gsasa/hb -131.140941111789 Eh :: :: gradient norm 0.000614493531 Eh/a0 :: :: HOMO-LUMO gap 1.319541869523 eV :: ::.................................................:: :: SCC energy -132.889582665049 Eh :: :: -> isotropic ES 0.277983121303 Eh :: :: -> anisotropic ES -0.024929673761 Eh :: :: -> anisotropic XC 0.066516182290 Eh :: :: -> dispersion -0.109527227721 Eh :: :: -> Gsolv -0.129981468245 Eh :: :: -> Gelec -0.080557284227 Eh :: :: -> Gsasa -0.053948063890 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.695722532553 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 : 0.00061 estimated CPU time 29.05 min estimated wall time 2.42 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -4.21 4.28 6.93 8.93 14.68 19.94 eigval : 22.80 31.59 33.10 40.17 42.23 48.78 eigval : 66.99 76.13 80.22 86.00 98.99 107.44 eigval : 109.10 120.14 130.06 139.04 145.98 157.04 eigval : 158.86 167.59 170.65 173.31 179.66 188.34 eigval : 197.00 205.47 210.74 224.78 235.65 244.43 eigval : 259.30 266.98 269.44 272.80 280.46 284.13 eigval : 286.20 288.40 295.55 299.99 316.20 347.18 eigval : 360.02 371.64 378.27 380.39 382.90 386.81 eigval : 391.29 400.99 423.76 434.54 438.43 447.24 eigval : 454.87 458.14 459.29 484.71 487.16 497.45 eigval : 499.27 506.28 557.24 581.87 597.77 608.17 eigval : 609.64 615.76 621.15 628.15 633.85 634.59 eigval : 636.07 647.85 654.35 679.49 684.98 703.17 eigval : 709.92 728.50 729.19 793.25 794.75 796.60 eigval : 800.05 802.65 813.85 838.05 842.73 860.96 eigval : 864.50 867.60 873.86 891.29 897.13 902.36 eigval : 904.42 906.38 906.43 921.88 931.08 931.42 eigval : 933.32 938.71 955.35 966.39 977.68 980.00 eigval : 981.20 1020.86 1031.96 1043.55 1055.49 1060.25 eigval : 1067.84 1078.81 1087.96 1089.78 1090.42 1092.26 eigval : 1097.12 1105.79 1113.90 1114.59 1118.20 1129.83 eigval : 1138.98 1148.62 1157.32 1168.69 1170.87 1174.70 eigval : 1176.19 1180.88 1196.13 1201.90 1212.04 1218.74 eigval : 1228.60 1233.77 1244.62 1246.95 1265.91 1281.13 eigval : 1284.47 1290.35 1292.33 1308.82 1317.05 1322.01 eigval : 1323.88 1325.36 1328.18 1332.94 1384.10 1397.20 eigval : 1399.66 1407.28 1410.15 1426.60 1432.75 1436.65 eigval : 1437.60 1440.15 1449.30 1452.56 1459.21 1466.26 eigval : 1467.83 1501.70 1534.10 1547.82 1552.13 1560.11 eigval : 1562.45 1568.82 1577.29 1577.91 1604.83 1642.46 eigval : 1661.56 1845.11 2814.41 2842.96 2881.47 2898.64 eigval : 2911.63 2924.88 2931.97 2948.65 2954.62 2956.44 eigval : 2958.87 2962.26 2972.41 2976.10 2979.53 3091.54 eigval : 3092.83 3096.15 3097.50 3098.99 3104.08 3104.97 eigval : 3106.54 3111.58 3112.03 3112.09 3117.90 3176.43 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8656791 -23.5563 ... ... ... ... 107 2.0000 -0.4438916 -12.0789 108 2.0000 -0.4409896 -11.9999 109 2.0000 -0.4392534 -11.9527 110 2.0000 -0.4368978 -11.8886 111 2.0000 -0.4338675 -11.8061 112 2.0000 -0.4333249 -11.7914 113 2.0000 -0.4320184 -11.7558 114 2.0000 -0.4269859 -11.6189 115 2.0000 -0.4225059 -11.4970 116 1.9999 -0.4217715 -11.4770 117 1.9997 -0.4206548 -11.4466 118 1.9984 -0.4189481 -11.4002 119 1.0020 -0.4068913 -11.0721 (HOMO) 120 -0.3583990 -9.7525 (LUMO) 121 -0.3373695 -9.1803 122 -0.3179680 -8.6523 123 -0.3096353 -8.4256 124 -0.3085809 -8.3969 125 -0.2980658 -8.1108 126 -0.2870410 -7.8108 127 -0.2829730 -7.7001 128 -0.2685518 -7.3077 129 -0.2668395 -7.2611 130 -0.2597354 -7.0678 ... ... ... 232 1.4790945 40.2482 ------------------------------------------------------------- HL-Gap 0.0484923 Eh 1.3195 eV Fermi-level -0.3977310 Eh -10.8228 eV # Z covCN q C6AA α(0) 1 7 N 2.856 -0.166 24.583 7.364 2 42 Mo 7.450 0.525 362.440 39.156 3 7 N 2.686 -0.252 26.541 7.651 4 6 C 3.878 -0.002 20.576 6.449 5 6 C 3.846 -0.035 21.163 6.544 6 7 N 3.534 -0.108 23.357 7.178 7 6 C 3.806 -0.039 21.275 6.566 8 6 C 3.758 -0.012 20.845 6.509 9 6 C 3.792 -0.037 21.240 6.563 10 6 C 3.892 -0.022 20.915 6.501 11 7 N 2.685 -0.206 25.470 7.496 12 1 H 0.924 0.129 1.540 1.941 13 1 H 0.924 0.129 1.546 1.945 14 1 H 0.924 0.121 1.606 1.982 15 1 H 0.924 0.138 1.477 1.900 16 1 H 0.924 0.113 1.669 2.020 17 1 H 0.923 0.102 1.766 2.078 18 1 H 0.924 0.122 1.598 1.977 19 1 H 0.924 0.133 1.514 1.924 20 1 H 0.924 0.101 1.776 2.084 21 1 H 0.923 0.084 1.943 2.180 22 1 H 0.924 0.110 1.696 2.036 23 1 H 0.924 0.128 1.550 1.947 24 6 C 3.304 0.138 23.336 7.727 25 7 N 2.872 -0.206 25.461 7.494 26 6 C 3.213 0.289 21.600 7.563 27 8 O 1.514 -0.332 19.677 5.983 28 6 C 2.975 -0.002 28.070 8.691 29 6 C 2.921 -0.011 28.285 8.721 30 6 C 2.919 -0.014 28.358 8.733 31 6 C 2.982 -0.014 28.361 8.736 32 6 C 2.913 0.099 25.796 8.329 33 35 Br 1.057 -0.157 189.390 22.189 34 6 C 2.993 -0.027 28.661 8.782 35 6 C 2.902 0.174 24.257 8.076 36 7 N 1.840 -0.254 27.471 7.767 37 6 C 2.777 0.291 22.068 7.694 38 8 O 0.858 -0.446 22.626 6.377 39 6 C 2.981 -0.016 28.405 8.742 40 6 C 2.921 -0.019 28.478 8.751 41 6 C 2.922 -0.022 28.553 8.763 42 6 C 2.984 -0.026 28.639 8.778 43 6 C 2.916 0.088 26.039 8.368 44 35 Br 1.068 -0.166 189.641 22.204 45 6 C 3.002 -0.034 28.840 8.809 46 6 C 2.937 0.185 24.051 8.043 47 7 N 1.838 -0.304 28.722 7.942 48 6 C 2.807 0.294 22.025 7.689 49 8 O 0.858 -0.463 22.976 6.427 50 6 C 2.980 -0.016 28.399 8.742 51 6 C 2.920 -0.027 28.670 8.781 52 6 C 2.921 -0.023 28.575 8.766 53 6 C 2.984 -0.025 28.631 8.777 54 6 C 2.915 0.088 26.042 8.368 55 35 Br 1.056 -0.181 190.054 22.228 56 6 C 2.992 -0.025 28.621 8.776 57 1 H 0.924 0.116 1.649 2.008 58 1 H 0.926 0.085 1.933 2.174 59 1 H 0.926 0.082 1.954 2.186 60 1 H 0.926 0.085 1.926 2.170 61 1 H 0.926 0.081 1.966 2.193 62 1 H 0.923 0.050 2.322 2.383 63 1 H 0.926 0.060 2.198 2.318 64 1 H 0.926 0.063 2.167 2.302 65 1 H 0.926 0.068 2.107 2.270 66 1 H 0.926 0.075 2.035 2.231 67 1 H 0.923 0.032 2.554 2.499 68 1 H 0.926 0.073 2.048 2.238 69 1 H 0.926 0.070 2.086 2.259 70 1 H 0.926 0.072 2.059 2.244 71 1 H 0.926 0.063 2.165 2.301 72 7 N 1.837 -0.143 24.882 7.392 73 7 N 1.899 -0.030 22.529 7.037 74 1 H 0.859 0.204 1.085 1.632 Mol. C6AA /au·bohr⁶ : 95151.673338 Mol. C8AA /au·bohr⁸ : 3064026.217461 Mol. α(0) /au : 493.643646 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 3.519 -- 24 C 1.507 8 C 0.975 2 Mo 0.720 25 N 0.124 2 42 Mo 6.833 -- 72 N 1.402 11 N 0.830 1 N 0.720 3 N 0.705 25 N 0.630 6 N 0.594 27 O 0.455 73 N 0.433 3 7 N 3.340 -- 46 C 1.362 4 C 0.984 2 Mo 0.705 4 6 C 3.965 -- 5 C 0.997 3 N 0.984 20 H 0.952 21 H 0.930 5 6 C 3.941 -- 4 C 0.997 23 H 0.952 6 N 0.945 22 H 0.942 6 7 N 3.575 -- 7 C 0.954 5 C 0.945 9 C 0.944 2 Mo 0.594 7 6 C 3.937 -- 8 C 0.987 6 N 0.954 15 H 0.953 14 H 0.945 8 6 C 3.943 -- 7 C 0.987 1 N 0.975 12 H 0.936 13 H 0.932 9 6 C 3.932 -- 10 C 0.982 19 H 0.953 18 H 0.951 6 N 0.944 10 6 C 3.960 -- 9 C 0.982 11 N 0.977 16 H 0.949 17 H 0.930 11 7 N 3.406 -- 35 C 1.306 10 C 0.977 2 Mo 0.830 36 N 0.106 12 1 H 0.979 -- 8 C 0.936 13 1 H 0.977 -- 8 C 0.932 14 1 H 0.984 -- 7 C 0.945 15 1 H 0.980 -- 7 C 0.953 16 1 H 0.986 -- 10 C 0.949 17 1 H 0.982 -- 10 C 0.930 18 1 H 0.984 -- 9 C 0.951 19 1 H 0.982 -- 9 C 0.953 20 1 H 0.987 -- 4 C 0.952 21 1 H 0.985 -- 4 C 0.930 22 1 H 0.988 -- 5 C 0.942 23 1 H 0.982 -- 5 C 0.952 24 6 C 3.891 -- 1 N 1.507 25 N 1.246 57 H 0.912 25 7 N 3.456 -- 24 C 1.246 26 C 1.183 2 Mo 0.630 1 N 0.124 27 O 0.115 26 6 C 3.915 -- 27 O 1.470 25 N 1.183 28 C 1.057 27 8 O 2.299 -- 26 C 1.470 2 Mo 0.455 25 N 0.115 28 6 C 3.980 -- 34 C 1.354 29 C 1.351 26 C 1.057 29 6 C 3.975 -- 30 C 1.456 28 C 1.351 58 H 0.962 30 6 C 3.985 -- 29 C 1.456 31 C 1.428 59 H 0.963 34 C 0.101 31 6 C 3.970 -- 30 C 1.428 32 C 1.391 60 H 0.964 32 6 C 3.942 -- 34 C 1.433 31 C 1.391 33 Br 0.993 33 35 Br 1.132 -- 32 C 0.993 34 6 C 3.981 -- 32 C 1.433 28 C 1.354 61 H 0.960 30 C 0.101 35 6 C 3.965 -- 36 N 1.594 11 N 1.306 62 H 0.889 36 7 N 3.153 -- 35 C 1.594 37 C 1.163 38 O 0.131 11 N 0.106 37 6 C 3.933 -- 38 O 1.686 36 N 1.163 39 C 1.000 38 8 O 1.987 -- 37 C 1.686 36 N 0.131 39 6 C 3.985 -- 40 C 1.387 45 C 1.384 37 C 1.000 42 C 0.101 40 6 C 3.987 -- 41 C 1.447 39 C 1.387 63 H 0.966 41 6 C 3.988 -- 40 C 1.447 42 C 1.432 64 H 0.966 45 C 0.106 42 6 C 3.986 -- 41 C 1.432 43 C 1.404 65 H 0.967 39 C 0.101 43 6 C 3.941 -- 45 C 1.428 42 C 1.404 44 Br 0.977 44 35 Br 1.106 -- 43 C 0.977 45 6 C 3.985 -- 43 C 1.428 39 C 1.384 66 H 0.958 41 C 0.106 46 6 C 3.957 -- 47 N 1.533 3 N 1.362 67 H 0.900 47 7 N 3.035 -- 46 C 1.533 48 C 1.153 49 O 0.110 48 6 C 3.930 -- 49 O 1.675 47 N 1.153 50 C 1.011 49 8 O 1.965 -- 48 C 1.675 47 N 0.110 50 6 C 3.985 -- 51 C 1.383 56 C 1.382 48 C 1.011 51 6 C 3.984 -- 52 C 1.449 50 C 1.383 68 H 0.963 52 6 C 3.989 -- 51 C 1.449 53 C 1.432 69 H 0.965 56 C 0.105 53 6 C 3.982 -- 52 C 1.432 54 C 1.400 70 H 0.966 54 6 C 3.934 -- 56 C 1.428 53 C 1.400 55 Br 0.975 55 35 Br 1.107 -- 54 C 0.975 56 6 C 3.986 -- 54 C 1.428 50 C 1.382 71 H 0.964 52 C 0.105 57 1 H 0.984 -- 24 C 0.912 58 1 H 0.992 -- 29 C 0.962 59 1 H 0.993 -- 30 C 0.963 60 1 H 0.992 -- 31 C 0.964 61 1 H 0.993 -- 34 C 0.960 62 1 H 0.996 -- 35 C 0.889 63 1 H 0.995 -- 40 C 0.966 64 1 H 0.996 -- 41 C 0.966 65 1 H 0.995 -- 42 C 0.967 66 1 H 0.994 -- 45 C 0.958 67 1 H 0.997 -- 46 C 0.900 68 1 H 0.993 -- 51 C 0.963 69 1 H 0.995 -- 52 C 0.965 70 1 H 0.994 -- 53 C 0.966 71 1 H 0.996 -- 56 C 0.964 72 7 N 3.379 -- 73 N 1.813 2 Mo 1.402 73 7 N 3.189 -- 72 N 1.813 74 H 0.874 2 Mo 0.433 74 1 H 0.951 -- 73 N 0.874 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 0.717 5.640 13.169 full: -0.165 5.106 12.303 33.861 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -179.338 -25.709 -7.900 -7.207 148.001 187.238 q+dip: -156.798 -33.090 -5.395 -11.880 129.681 162.194 full: -156.448 -30.513 -7.535 -13.497 125.185 163.982 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 898.2733335 center of mass at/Å : -5.8804385 2.6109178 5.8107677 moments of inertia/u·Å² : 0.1027986E+05 0.1755472E+05 0.2436406E+05 rotational constants/cm⁻¹ : 0.1639870E-02 0.9602907E-03 0.6919057E-03 * 77 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 2.0501193 2 42 Mo 3 7 N 1.9748238 3 7 N 4 6 C 1.4571982 4 6 C 5 6 C 1.5202727 2 42 Mo 6 7 N 2.1990900 (max) 5 6 C 6 7 N 1.4896734 6 7 N 7 6 C 1.4876684 1 7 N 8 6 C 1.4373348 7 6 C 8 6 C 1.5424858 6 7 N 9 6 C 1.4942891 9 6 C 10 6 C 1.5359835 2 42 Mo 11 7 N 1.9605996 10 6 C 11 7 N 1.4567694 8 6 C 12 1 H 1.0967097 8 6 C 13 1 H 1.0969181 7 6 C 14 1 H 1.0943191 7 6 C 15 1 H 1.0948948 10 6 C 16 1 H 1.0957348 10 6 C 17 1 H 1.0979882 9 6 C 18 1 H 1.0927549 9 6 C 19 1 H 1.0924903 4 6 C 20 1 H 1.0947710 4 6 C 21 1 H 1.1000416 5 6 C 22 1 H 1.0938262 5 6 C 23 1 H 1.0941035 1 7 N 24 6 C 1.3010502 2 42 Mo 25 7 N 2.0458320 24 6 C 25 7 N 1.3352751 25 7 N 26 6 C 1.3447765 26 6 C 27 8 O 1.2529895 26 6 C 28 6 C 1.4555381 28 6 C 29 6 C 1.3992527 29 6 C 30 6 C 1.3818425 30 6 C 31 6 C 1.3869395 31 6 C 32 6 C 1.3886549 32 6 C 33 35 Br 1.9138198 28 6 C 34 6 C 1.3975600 32 6 C 34 6 C 1.3815910 11 7 N 35 6 C 1.3355161 35 6 C 36 7 N 1.2802432 36 7 N 37 6 C 1.3674583 37 6 C 38 8 O 1.2194435 39 6 C 40 6 C 1.3926804 40 6 C 41 6 C 1.3836806 41 6 C 42 6 C 1.3863256 42 6 C 43 6 C 1.3850355 43 6 C 44 35 Br 1.9092216 39 6 C 45 6 C 1.3916520 43 6 C 45 6 C 1.3801372 3 7 N 46 6 C 1.3261258 46 6 C 47 7 N 1.2933793 47 7 N 48 6 C 1.3737331 48 6 C 49 8 O 1.2237205 50 6 C 51 6 C 1.3930576 51 6 C 52 6 C 1.3830953 52 6 C 53 6 C 1.3857253 53 6 C 54 6 C 1.3864417 54 6 C 55 35 Br 1.9167774 50 6 C 56 6 C 1.3929964 54 6 C 56 6 C 1.3803969 24 6 C 57 1 H 1.0916865 29 6 C 58 1 H 1.0792329 30 6 C 59 1 H 1.0786981 31 6 C 60 1 H 1.0789784 34 6 C 61 1 H 1.0781663 35 6 C 62 1 H 1.1020438 40 6 C 63 1 H 1.0796963 41 6 C 64 1 H 1.0790578 42 6 C 65 1 H 1.0794560 45 6 C 66 1 H 1.0777843 46 6 C 67 1 H 1.1001005 51 6 C 68 1 H 1.0776366 (min) 52 6 C 69 1 H 1.0787846 53 6 C 70 1 H 1.0788950 56 6 C 71 1 H 1.0801470 2 42 Mo 72 7 N 1.7885049 72 7 N 73 7 N 1.1867693 * 7 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 27 1.0883302 1.1020438 1.0776366 6 C 6 C 22 1.4105157 1.5424858 1.3801372 6 C 7 N 15 1.3853661 1.4942891 1.2802432 7 N 7 N 1 1.1867693 1.1867693 1.1867693 6 C 8 O 3 1.2320512 1.2529895 1.2194435 6 C 35 Br 3 1.9132729 1.9167774 1.9092216 7 N 42 Mo 6 2.0031616 2.1990900 1.7885049 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -4.21 4.28 6.93 8.93 14.68 19.94 eigval : 22.80 31.59 33.10 40.17 42.23 48.78 eigval : 66.99 76.13 80.22 86.00 98.99 107.44 eigval : 109.10 120.14 130.06 139.04 145.98 157.04 eigval : 158.86 167.59 170.65 173.31 179.66 188.34 eigval : 197.00 205.47 210.74 224.78 235.65 244.43 eigval : 259.30 266.98 269.44 272.80 280.46 284.13 eigval : 286.20 288.40 295.55 299.99 316.20 347.18 eigval : 360.02 371.64 378.27 380.39 382.90 386.81 eigval : 391.29 400.99 423.76 434.54 438.43 447.24 eigval : 454.87 458.14 459.29 484.71 487.16 497.45 eigval : 499.27 506.28 557.24 581.87 597.77 608.17 eigval : 609.64 615.76 621.15 628.15 633.85 634.59 eigval : 636.07 647.85 654.35 679.49 684.98 703.17 eigval : 709.92 728.50 729.19 793.25 794.75 796.60 eigval : 800.05 802.65 813.85 838.05 842.73 860.96 eigval : 864.50 867.60 873.86 891.29 897.13 902.36 eigval : 904.42 906.38 906.43 921.88 931.08 931.42 eigval : 933.32 938.71 955.35 966.39 977.68 980.00 eigval : 981.20 1020.86 1031.96 1043.55 1055.49 1060.25 eigval : 1067.84 1078.81 1087.96 1089.78 1090.42 1092.26 eigval : 1097.12 1105.79 1113.90 1114.59 1118.20 1129.83 eigval : 1138.98 1148.62 1157.32 1168.69 1170.87 1174.70 eigval : 1176.19 1180.88 1196.13 1201.90 1212.04 1218.74 eigval : 1228.60 1233.77 1244.62 1246.95 1265.91 1281.13 eigval : 1284.47 1290.35 1292.33 1308.82 1317.05 1322.01 eigval : 1323.88 1325.36 1328.18 1332.94 1384.10 1397.20 eigval : 1399.66 1407.28 1410.15 1426.60 1432.75 1436.65 eigval : 1437.60 1440.15 1449.30 1452.56 1459.21 1466.26 eigval : 1467.83 1501.70 1534.10 1547.82 1552.13 1560.11 eigval : 1562.45 1568.82 1577.29 1577.91 1604.83 1642.46 eigval : 1661.56 1845.11 2814.41 2842.96 2881.47 2898.64 eigval : 2911.63 2924.88 2931.97 2948.65 2954.62 2956.44 eigval : 2958.87 2962.26 2972.41 2976.10 2979.53 3091.54 eigval : 3092.83 3096.15 3097.50 3098.99 3104.08 3104.97 eigval : 3106.54 3111.58 3112.03 3112.09 3117.90 3176.43 reduced masses (amu) 1: 39.28 2: 45.17 3: 45.25 4: 44.32 5: 42.57 6: 44.84 7: 54.03 8: 52.52 9: 60.15 10: 48.83 11: 25.06 12: 27.48 13: 26.90 14: 25.04 15: 23.05 16: 17.15 17: 21.52 18: 33.48 19: 22.59 20: 15.38 21: 19.04 22: 29.44 23: 23.73 24: 27.62 25: 19.83 26: 14.62 27: 17.65 28: 17.80 29: 20.93 30: 15.54 31: 16.00 32: 15.42 33: 14.14 34: 18.99 35: 12.46 36: 20.82 37: 12.17 38: 12.48 39: 18.65 40: 14.88 41: 28.20 42: 16.33 43: 21.11 44: 15.09 45: 16.60 46: 25.84 47: 34.28 48: 32.72 49: 32.58 50: 29.16 51: 24.57 52: 20.88 53: 13.28 54: 22.37 55: 12.04 56: 11.86 57: 14.90 58: 6.98 59: 10.32 60: 9.39 61: 9.53 62: 10.81 63: 17.64 64: 13.93 65: 13.29 66: 11.60 67: 11.78 68: 12.08 69: 11.39 70: 12.84 71: 11.07 72: 19.04 73: 16.13 74: 20.79 75: 13.13 76: 12.07 77: 21.05 78: 23.26 79: 14.76 80: 12.21 81: 12.42 82: 10.88 83: 10.56 84: 11.33 85: 12.38 86: 13.05 87: 12.27 88: 12.49 89: 10.76 90: 10.59 91: 10.90 92: 11.40 93: 11.50 94: 4.92 95: 5.72 96: 5.29 97: 4.95 98: 5.85 99: 11.76 100: 6.15 101: 10.37 102: 5.10 103: 9.58 104: 3.62 105: 3.52 106: 3.44 107: 6.72 108: 7.93 109: 3.99 110: 3.98 111: 3.98 112: 7.34 113: 3.59 114: 3.57 115: 3.63 116: 6.38 117: 9.12 118: 10.87 119: 10.82 120: 9.51 121: 11.00 122: 8.10 123: 6.90 124: 7.96 125: 9.74 126: 9.58 127: 8.29 128: 9.73 129: 8.60 130: 6.15 131: 8.61 132: 6.67 133: 7.20 134: 7.75 135: 5.21 136: 5.91 137: 3.73 138: 7.71 139: 10.63 140: 4.18 141: 4.47 142: 4.46 143: 3.16 144: 2.55 145: 2.00 146: 3.87 147: 4.58 148: 7.45 149: 4.20 150: 8.72 151: 4.52 152: 4.34 153: 4.46 154: 3.99 155: 7.82 156: 5.48 157: 5.03 158: 3.85 159: 4.16 160: 4.90 161: 3.34 162: 11.98 163: 11.96 164: 11.97 165: 3.52 166: 3.88 167: 10.85 168: 10.38 169: 10.48 170: 9.56 171: 9.43 172: 9.26 173: 2.00 174: 9.18 175: 9.21 176: 2.03 177: 2.03 178: 3.66 179: 1.83 180: 4.91 181: 7.87 182: 12.92 183: 12.53 184: 11.76 185: 12.66 186: 11.67 187: 11.67 188: 11.87 189: 11.64 190: 11.65 191: 12.81 192: 13.32 193: 13.37 194: 13.89 195: 1.73 196: 1.72 197: 1.78 198: 1.78 199: 1.95 200: 1.82 201: 1.53 202: 1.68 203: 1.75 204: 1.74 205: 1.79 206: 1.77 207: 1.65 208: 2.00 209: 1.51 210: 1.77 211: 1.84 212: 1.79 213: 1.84 214: 1.79 215: 1.84 216: 1.91 217: 1.87 218: 1.83 219: 1.84 220: 1.91 221: 1.87 222: 1.80 IR intensities (km·mol⁻¹) 1: 5.27 2: 1.96 3: 0.18 4: 0.06 5: 2.18 6: 1.27 7: 0.36 8: 0.88 9: 0.05 10: 0.52 11: 1.17 12: 2.51 13: 4.85 14: 4.02 15: 2.59 16: 1.66 17: 1.47 18: 0.91 19: 1.17 20: 4.70 21: 3.28 22: 5.69 23: 2.00 24: 0.29 25: 0.95 26: 0.28 27: 1.63 28: 2.52 29: 6.36 30: 0.99 31: 2.71 32: 3.25 33: 2.00 34: 1.45 35: 0.83 36: 4.50 37: 4.11 38: 8.92 39: 2.36 40: 10.11 41: 15.48 42: 1.45 43: 5.83 44: 3.54 45: 1.69 46: 5.53 47: 2.12 48: 4.93 49: 4.66 50: 1.75 51: 11.99 52: 4.55 53: 17.18 54: 12.56 55: 39.13 56: 8.42 57: 13.59 58: 85.64 59: 1.34 60: 0.82 61: 1.49 62: 17.49 63: 6.12 64: 6.49 65: 8.66 66: 3.39 67: 0.65 68: 0.76 69: 1.55 70: 3.57 71: 9.60 72: 46.16 73: 8.43 74: 42.62 75: 20.04 76: 7.17 77: 1.49 78: 7.46 79: 48.26 80: 15.53 81: 2.73 82: 4.38 83: 0.88 84: 15.71 85: 33.93 86: 54.34 87: 36.01 88: 55.20 89: 25.98 90: 18.36 91: 24.56 92: 51.58 93: 69.94 94: 18.07 95: 41.42 96: 22.74 97: 12.76 98: 35.92 99: 18.81 100: 30.53 101: 16.59 102: 10.17 103: 12.62 104: 1.96 105: 2.27 106: 0.85 107: 83.13 108:182.74 109: 0.38 110: 2.02 111: 0.02 112:279.64 113: 0.11 114: 0.52 115: 1.49 116:345.45 117: 91.38 118: 12.01 119: 16.35 120: 39.93 121: 1.84 122: 12.00 123: 22.54 124: 19.20 125:142.46 126: 45.40 127: 32.13 128: 46.81 129: 26.93 130: 4.28 131: 14.71 132: 23.69 133: 38.09 134: 12.94 135: 6.07 136: 39.74 137: 18.60 138: 48.64 139: 20.87 140: 55.63 141: 15.07 142: 96.15 143: 53.42 144: 38.19 145: 18.49 146: 7.47 147: 4.51 148:443.07 149:205.84 150:773.48 151: 15.40 152:125.10 153: 84.70 154: 69.91 155:255.27 156: 89.53 157: 16.03 158: 5.25 159: 23.56 160: 14.26 161: 4.70 162: 0.13 163: 4.26 164: 1.05 165: 11.68 166: 6.81 167: 33.92 168: 63.12 169: 80.22 170: 46.43 171: 13.81 172:119.78 173: 19.53 174: 25.50 175: 81.78 176: 29.20 177: 73.19 178:254.89 179: 36.50 180:131.82 181: 75.77 182:940.84 183:802.82 184: 55.38 185: 91.47 186:137.01 187: 35.24 188: 10.39 189: 10.08 190: 62.35 191:****** 192:360.80 193:477.29 194:****** 195: 50.97 196: 57.90 197: 7.58 198: 1.92 199: 1.99 200: 18.13 201: 4.46 202: 3.40 203: 2.43 204: 1.27 205: 1.82 206: 11.36 207: 5.33 208: 2.48 209: 3.01 210: 3.77 211: 17.72 212: 13.75 213: 14.44 214: 1.54 215: 3.29 216: 20.39 217: 21.65 218: 8.47 219: 7.83 220: 2.79 221: 7.41 222:328.68 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 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 4.2106729705126966 ................................................... : SETUP : :.................................................: : # frequencies 216 : : # 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 4.21 -2.90092 ( 0.01%) -1.78950 ( 99.99%) -1.78956 2 4.28 -2.89096 ( 0.01%) -1.78453 ( 99.99%) -1.78459 3 6.93 -2.60550 ( 0.04%) -1.64181 ( 99.96%) -1.64217 4 8.93 -2.45554 ( 0.10%) -1.56683 ( 99.90%) -1.56774 5 14.68 -2.16113 ( 0.74%) -1.41960 ( 99.26%) -1.42507 6 19.94 -1.97972 ( 2.47%) -1.32885 ( 97.53%) -1.34491 7 22.80 -1.90031 ( 4.15%) -1.28911 ( 95.85%) -1.31446 8 31.59 -1.70752 ( 13.74%) -1.19258 ( 86.26%) -1.26334 9 33.10 -1.67992 ( 16.11%) -1.17875 ( 83.89%) -1.25949 10 40.17 -1.56552 ( 29.40%) -1.12141 ( 70.60%) -1.25200 11 42.23 -1.53590 ( 33.73%) -1.10655 ( 66.27%) -1.25138 12 48.78 -1.45083 ( 47.54%) -1.06384 ( 52.46%) -1.24781 13 66.99 -1.26412 ( 76.32%) -0.96989 ( 23.68%) -1.19444 14 76.13 -1.18906 ( 84.32%) -0.93198 ( 15.68%) -1.14874 15 80.22 -1.15843 ( 86.89%) -0.91648 ( 13.11%) -1.12671 16 86.00 -1.11776 ( 89.75%) -0.89588 ( 10.25%) -1.09501 17 98.99 -1.03582 ( 93.89%) -0.85423 ( 6.11%) -1.02472 18 107.44 -0.98828 ( 95.52%) -0.82996 ( 4.48%) -0.98119 19 109.10 -0.97937 ( 95.78%) -0.82540 ( 4.22%) -0.97286 20 120.14 -0.92371 ( 97.09%) -0.79686 ( 2.91%) -0.92001 21 130.06 -0.87809 ( 97.86%) -0.77334 ( 2.14%) -0.87585 22 139.04 -0.83991 ( 98.36%) -0.75357 ( 1.64%) -0.83849 23 145.98 -0.81214 ( 98.64%) -0.73913 ( 1.36%) -0.81115 24 157.04 -0.77076 ( 98.98%) -0.71750 ( 1.02%) -0.77021 25 158.86 -0.76424 ( 99.03%) -0.71409 ( 0.97%) -0.76375 26 167.59 -0.73416 ( 99.21%) -0.69825 ( 0.79%) -0.73388 27 170.65 -0.72399 ( 99.27%) -0.69288 ( 0.73%) -0.72376 28 173.31 -0.71533 ( 99.31%) -0.68830 ( 0.69%) -0.71515 29 179.66 -0.69526 ( 99.40%) -0.67764 ( 0.60%) -0.69515 30 188.34 -0.66909 ( 99.51%) -0.66367 ( 0.49%) -0.66906 31 197.00 -0.64427 ( 99.59%) -0.65034 ( 0.41%) -0.64430 32 205.47 -0.62122 ( 99.65%) -0.63788 ( 0.35%) -0.62128 33 210.74 -0.60741 ( 99.68%) -0.63038 ( 0.32%) -0.60748 34 224.78 -0.57253 ( 99.76%) -0.61127 ( 0.24%) -0.57263 35 235.65 -0.54726 ( 99.80%) -0.59728 ( 0.20%) -0.54736 36 244.43 -0.52784 ( 99.83%) -0.58644 ( 0.17%) -0.52794 37 259.30 -0.49687 ( 99.86%) -0.56895 ( 0.14%) -0.49697 38 266.98 -0.48172 ( 99.88%) -0.56030 ( 0.12%) -0.48182 39 269.44 -0.47698 ( 99.88%) -0.55758 ( 0.12%) -0.47707 40 272.80 -0.47060 ( 99.89%) -0.55391 ( 0.11%) -0.47070 41 280.46 -0.45643 ( 99.90%) -0.54571 ( 0.10%) -0.45652 42 284.13 -0.44981 ( 99.90%) -0.54185 ( 0.10%) -0.44990 43 286.20 -0.44613 ( 99.91%) -0.53971 ( 0.09%) -0.44622 44 288.40 -0.44226 ( 99.91%) -0.53744 ( 0.09%) -0.44235 45 295.55 -0.42992 ( 99.92%) -0.53018 ( 0.08%) -0.43000 46 299.99 -0.42246 ( 99.92%) -0.52576 ( 0.08%) -0.42254 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.102E+25 26514.897 150.924 172.341 ROT 0.160E+09 888.752 2.981 40.524 INT 0.164E+33 27403.649 153.905 212.865 TR 0.260E+29 1481.254 4.968 46.241 TOT 28884.9029 158.8729 259.1060 1084.0996 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.460310E-01 0.576635E+00 0.123110E+00 0.453525E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -130.736840357375 Eh :: ::.................................................:: :: total energy -131.190365296056 Eh :: :: zero point energy 0.530603545525 Eh :: :: G(RRHO) w/o ZPVE -0.077078606844 Eh :: :: G(RRHO) contrib. 0.453524938681 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -131.190365296056 Eh | | TOTAL ENTHALPY -130.613730727763 Eh | | TOTAL FREE ENERGY -130.736840357375 Eh | | GRADIENT NORM 0.000614425202 Eh/α | | HOMO-LUMO GAP 1.319543076660 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:34:22.181 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 22.875 sec * cpu-time: 0 d, 0 h, 4 min, 18.662 sec * ratio c/w: 11.308 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.259 sec * cpu-time: 0 d, 0 h, 0 min, 2.792 sec * ratio c/w: 10.771 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 9.735 sec * cpu-time: 0 d, 0 h, 1 min, 47.057 sec * ratio c/w: 10.997 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 12.456 sec * cpu-time: 0 d, 0 h, 2 min, 26.124 sec * ratio c/w: 11.731 speedup