----------------------------------------------------------- | ===================== | | 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 12:34:32.279 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node305 coordinate file : orca.xyz omp threads : 12 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 255 : : # atomic orbitals 254 : : # shells 146 : : # electrons 263 : : 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 -142.1723827 -0.142172E+03 0.597E+00 0.13 0.0 T 2 -141.0591748 0.111321E+01 0.616E+00 0.01 1.0 T 3 -143.4250591 -0.236588E+01 0.301E+00 0.48 1.0 T 4 -143.4993305 -0.742714E-01 0.225E+00 0.01 1.0 T 5 -143.6142248 -0.114894E+00 0.150E+00 0.66 1.0 T 6 -143.6669197 -0.526949E-01 0.661E-01 0.21 1.0 T 7 -143.6718819 -0.496227E-02 0.372E-01 0.10 1.0 T 8 -143.6737994 -0.191742E-02 0.220E-01 0.15 1.0 T 9 -143.6661729 0.762641E-02 0.253E-01 0.05 1.0 T 10 -143.6736143 -0.744133E-02 0.160E-01 0.19 1.0 T 11 -143.6744832 -0.868918E-03 0.130E-01 0.16 1.0 T 12 -143.6756674 -0.118417E-02 0.496E-02 0.14 1.0 T 13 -143.6759037 -0.236359E-03 0.258E-02 0.12 1.0 T 14 -143.6759435 -0.398162E-04 0.158E-02 0.12 1.0 T 15 -143.6759614 -0.178426E-04 0.852E-03 0.11 1.2 T 16 -143.6759691 -0.776686E-05 0.445E-03 0.11 2.3 T 17 -143.6759702 -0.110029E-05 0.194E-03 0.11 5.3 T 18 -143.6759704 -0.142627E-06 0.660E-04 0.11 15.7 T 19 -143.6759704 -0.358784E-08 0.524E-04 0.11 19.8 T *** convergence criteria satisfied after 19 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6958852 -18.9360 ... ... ... ... 126 2.0000 -0.3787824 -10.3072 127 2.0000 -0.3763429 -10.2408 128 2.0000 -0.3734274 -10.1615 129 2.0000 -0.3541517 -9.6370 130 2.0000 -0.3477727 -9.4634 131 1.9950 -0.3220539 -8.7635 132 0.8746 -0.3119566 -8.4888 (HOMO) 133 0.0730 -0.3077380 -8.3740 (LUMO) 134 0.0574 -0.3074930 -8.3673 135 -0.2661980 -7.2436 136 -0.2659488 -7.2368 137 -0.2639536 -7.1825 ... ... ... 254 1.4597671 39.7223 ------------------------------------------------------------- HL-Gap 0.0042186 Eh 0.1148 eV Fermi-level -0.3135841 Eh -8.5331 eV SCC (total) 0 d, 0 h, 0 min, 0.283 sec SCC setup ... 0 min, 0.003 sec ( 1.073%) Dispersion ... 0 min, 0.003 sec ( 1.109%) classical contributions ... 0 min, 0.000 sec ( 0.091%) integral evaluation ... 0 min, 0.010 sec ( 3.650%) iterations ... 0 min, 0.223 sec ( 78.667%) molecular gradient ... 0 min, 0.042 sec ( 14.898%) printout ... 0 min, 0.001 sec ( 0.493%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -141.674287895271 Eh :: :: total w/o Gsasa/hb -141.630780938865 Eh :: :: gradient norm 0.082802864368 Eh/a0 :: :: HOMO-LUMO gap 0.114793221862 eV :: ::.................................................:: :: SCC energy -143.675970393890 Eh :: :: -> isotropic ES 0.149242415980 Eh :: :: -> anisotropic ES 0.023977004221 Eh :: :: -> anisotropic XC 0.113093218310 Eh :: :: -> dispersion -0.143899153459 Eh :: :: -> Gsolv -0.077422886403 Eh :: :: -> Gelec -0.033915929998 Eh :: :: -> Gsasa -0.048030836277 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.993209288149 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000002 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 279 : : ANC micro-cycles 20 : : degrees of freedom 273 : :.................................................: : 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 9.9593997827234163E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010041 0.010089 0.010283 0.010419 0.010446 0.010564 0.010686 0.010841 0.010960 0.011116 0.011355 Highest eigenvalues 2.066211 2.074375 2.074439 2.131642 2.134268 2.210875 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -143.6759704 -0.143676E+03 0.324E-04 0.11 0.0 T 2 -143.6759703 0.742874E-07 0.856E-04 0.12 12.1 T 3 -143.6759704 -0.568845E-07 0.385E-04 0.11 26.9 T SCC iter. ... 0 min, 0.036 sec gradient ... 0 min, 0.042 sec * total energy : -141.6742879 Eh change 0.1295504E-07 Eh gradient norm : 0.0828000 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4071353 α lambda -0.1980327E-01 maximum displ.: 0.1001583 α in ANC's #19, #38, #63, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -143.7918101 -0.143792E+03 0.188E-01 0.11 0.0 T 2 -143.7904916 0.131843E-02 0.225E-01 0.09 1.0 T 3 -143.7908866 -0.394943E-03 0.116E-01 0.14 1.0 T 4 -143.7840860 0.680061E-02 0.229E-01 0.05 1.0 T 5 -143.7914680 -0.738203E-02 0.749E-02 0.13 1.0 T 6 -143.7920219 -0.553915E-03 0.468E-02 0.13 1.0 T 7 -143.7921451 -0.123228E-03 0.286E-02 0.13 1.0 T 8 -143.7922289 -0.837494E-04 0.142E-02 0.12 1.0 T 9 -143.7922527 -0.238330E-04 0.700E-03 0.11 1.5 T 10 -143.7922585 -0.580535E-05 0.222E-03 0.11 4.7 T 11 -143.7922587 -0.127545E-06 0.157E-03 0.11 6.6 T 12 -143.7922588 -0.101451E-06 0.501E-04 0.11 20.7 T 13 -143.7922588 -0.222358E-07 0.282E-04 0.11 36.8 T SCC iter. ... 0 min, 0.146 sec gradient ... 0 min, 0.042 sec * total energy : -141.6880459 Eh change -0.1375804E-01 Eh gradient norm : 0.0290596 Eh/α predicted -0.1154518E-01 ( -16.08%) displ. norm : 0.4517482 α lambda -0.6988098E-02 maximum displ.: 0.1718033 α in ANC's #36, #19, #34, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -143.8545428 -0.143855E+03 0.156E-01 0.09 0.0 T 2 -143.8523849 0.215783E-02 0.198E-01 0.17 1.0 T 3 -143.8504372 0.194772E-02 0.175E-01 0.07 1.0 T 4 -143.8534375 -0.300033E-02 0.114E-01 0.15 1.0 T 5 -143.8547368 -0.129925E-02 0.556E-02 0.11 1.0 T 6 -143.8548729 -0.136147E-03 0.379E-02 0.13 1.0 T 7 -143.8550340 -0.161072E-03 0.159E-02 0.11 1.0 T 8 -143.8550607 -0.267359E-04 0.859E-03 0.11 1.2 T 9 -143.8550673 -0.656344E-05 0.310E-03 0.11 3.3 T 10 -143.8550674 -0.148484E-06 0.155E-03 0.11 6.7 T 11 -143.8550676 -0.132043E-06 0.104E-03 0.11 10.0 T 12 -143.8550676 -0.428720E-07 0.435E-04 0.11 23.9 T 13 -143.8550676 -0.101337E-07 0.292E-04 0.11 35.5 T SCC iter. ... 0 min, 0.145 sec gradient ... 0 min, 0.042 sec * total energy : -141.6920441 Eh change -0.3998197E-02 Eh gradient norm : 0.0180284 Eh/α predicted -0.4210136E-02 ( 5.30%) displ. norm : 0.5336927 α lambda -0.5114286E-02 maximum displ.: 0.2313708 α in ANC's #19, #38, #9, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -143.8797580 -0.143880E+03 0.317E-01 0.06 0.0 T 2 -143.8726741 0.708391E-02 0.450E-01 0.27 1.0 T 3 -143.8790722 -0.639814E-02 0.164E-01 0.08 1.0 T 4 -143.8807199 -0.164763E-02 0.125E-01 0.11 1.0 T 5 -143.8687107 0.120091E-01 0.286E-01 0.01 1.0 T 6 -143.8820056 -0.132949E-01 0.675E-02 0.11 1.0 T 7 -143.8823650 -0.359324E-03 0.401E-02 0.09 1.0 T 8 -143.8824956 -0.130618E-03 0.223E-02 0.09 1.0 T 9 -143.8825647 -0.691547E-04 0.388E-03 0.10 2.7 T 10 -143.8825644 0.343453E-06 0.348E-03 0.10 3.0 T 11 -143.8825648 -0.373529E-06 0.268E-03 0.10 3.9 T 12 -143.8825649 -0.176780E-06 0.170E-03 0.10 6.1 T 13 -143.8825652 -0.307548E-06 0.941E-04 0.10 11.0 T 14 -143.8825654 -0.110747E-06 0.274E-04 0.10 37.8 T SCC iter. ... 0 min, 0.158 sec gradient ... 0 min, 0.042 sec * total energy : -141.6917074 Eh change 0.3367518E-03 Eh gradient norm : 0.0371505 Eh/α predicted -0.3285529E-02 (*******%) displ. norm : 0.2352701 α lambda -0.5114377E-02 maximum displ.: 0.0950088 α in ANC's #36, #19, #20, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -143.8677398 -0.143868E+03 0.141E-01 0.09 0.0 T 2 -143.8663086 0.143123E-02 0.198E-01 0.14 1.0 T 3 -143.8644422 0.186641E-02 0.152E-01 0.06 1.0 T 4 -143.8659664 -0.152420E-02 0.122E-01 0.16 1.0 T 5 -143.8678060 -0.183956E-02 0.540E-02 0.12 1.0 T 6 -143.8678377 -0.317369E-04 0.309E-02 0.11 1.0 T 7 -143.8679328 -0.950971E-04 0.156E-02 0.11 1.0 T 8 -143.8679610 -0.282415E-04 0.814E-03 0.10 1.3 T 9 -143.8679697 -0.869211E-05 0.219E-03 0.10 4.7 T 10 -143.8679698 -0.689476E-07 0.169E-03 0.10 6.1 T 11 -143.8679699 -0.127646E-06 0.485E-04 0.10 21.4 T 12 -143.8679699 -0.755284E-08 0.322E-04 0.10 32.2 T SCC iter. ... 0 min, 0.135 sec gradient ... 0 min, 0.042 sec * total energy : -141.6947959 Eh change -0.3088533E-02 Eh gradient norm : 0.0141604 Eh/α predicted -0.2698735E-02 ( -12.62%) displ. norm : 0.3477619 α lambda -0.1453048E-02 maximum displ.: 0.1522007 α in ANC's #19, #9, #8, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -143.8587143 -0.143859E+03 0.965E-02 0.08 0.0 T 2 -143.8538084 0.490586E-02 0.209E-01 0.21 1.0 T 3 -143.8589541 -0.514568E-02 0.562E-02 0.09 1.0 T 4 -143.8589443 0.975461E-05 0.527E-02 0.10 1.0 T 5 -143.8592828 -0.338464E-03 0.164E-02 0.10 1.0 T 6 -143.8592696 0.132248E-04 0.164E-02 0.09 1.0 T 7 -143.8592963 -0.266948E-04 0.529E-03 0.10 2.0 T 8 -143.8592950 0.125408E-05 0.526E-03 0.09 2.0 T 9 -143.8592982 -0.320782E-05 0.257E-03 0.10 4.0 T 10 -143.8592987 -0.435292E-06 0.184E-03 0.10 5.6 T 11 -143.8592991 -0.406190E-06 0.441E-04 0.10 23.5 T 12 -143.8592991 0.560533E-08 0.313E-04 0.10 33.2 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.042 sec * total energy : -141.6959216 Eh change -0.1125683E-02 Eh gradient norm : 0.0103758 Eh/α predicted -0.8144044E-03 ( -27.65%) displ. norm : 0.5641763 α lambda -0.1605698E-02 maximum displ.: 0.2526518 α in ANC's #9, #19, #8, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -143.8504083 -0.143850E+03 0.152E-01 0.06 0.0 T 2 -143.8417930 0.861526E-02 0.291E-01 0.30 1.0 T 3 -143.8517430 -0.995000E-02 0.728E-02 0.12 1.0 T 4 -143.8502261 0.151692E-02 0.114E-01 0.05 1.0 T 5 -143.8521586 -0.193248E-02 0.376E-02 0.10 1.0 T 6 -143.8519251 0.233508E-03 0.480E-02 0.08 1.0 T 7 -143.8522489 -0.323811E-03 0.110E-02 0.09 1.0 T 8 -143.8522558 -0.693023E-05 0.627E-03 0.09 1.7 T 9 -143.8522584 -0.253521E-05 0.375E-03 0.09 2.8 T 10 -143.8522598 -0.147935E-05 0.212E-03 0.09 4.9 T 11 -143.8522602 -0.368080E-06 0.759E-04 0.09 13.7 T 12 -143.8522602 0.410029E-07 0.686E-04 0.09 15.1 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.042 sec * total energy : -141.6971346 Eh change -0.1213004E-02 Eh gradient norm : 0.0086661 Eh/α predicted -0.1058393E-02 ( -12.75%) displ. norm : 0.5518992 α lambda -0.1192277E-02 maximum displ.: 0.2563649 α in ANC's #9, #8, #11, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -143.8459616 -0.143846E+03 0.217E-01 0.04 0.0 T 2 -143.8360062 0.995538E-02 0.400E-01 0.27 1.0 T 3 -143.8456156 -0.960936E-02 0.152E-01 0.10 1.0 T 4 -143.8483122 -0.269656E-02 0.718E-02 0.10 1.0 T 5 -143.8402833 0.802886E-02 0.227E-01 0.02 1.0 T 6 -143.8488448 -0.856152E-02 0.300E-02 0.09 1.0 T 7 -143.8484785 0.366336E-03 0.515E-02 0.07 1.0 T 8 -143.8487846 -0.306110E-03 0.230E-02 0.07 1.0 T 9 -143.8488710 -0.863714E-04 0.451E-03 0.08 2.3 T 10 -143.8488671 0.384238E-05 0.596E-03 0.09 1.7 T 11 -143.8488714 -0.425665E-05 0.302E-03 0.08 3.4 T 12 -143.8488724 -0.106413E-05 0.139E-03 0.08 7.5 T 13 -143.8488727 -0.263349E-06 0.325E-04 0.08 31.9 T 14 -143.8488727 -0.602805E-08 0.181E-04 0.08 57.4 T SCC iter. ... 0 min, 0.157 sec gradient ... 0 min, 0.043 sec * total energy : -141.6979008 Eh change -0.7662261E-03 Eh gradient norm : 0.0173890 Eh/α predicted -0.7777234E-03 ( 1.50%) displ. norm : 0.5433266 α lambda -0.1457639E-02 maximum displ.: 0.2840651 α in ANC's #9, #8, #11, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -143.8538365 -0.143854E+03 0.159E-01 0.07 0.0 T 2 -143.8446696 0.916686E-02 0.314E-01 0.22 1.0 T 3 -143.8488172 -0.414756E-02 0.201E-01 0.02 1.0 T 4 -143.8538895 -0.507228E-02 0.102E-01 0.12 1.0 T 5 -143.8542488 -0.359368E-03 0.894E-02 0.09 1.0 T 6 -143.8549838 -0.734995E-03 0.425E-02 0.08 1.0 T 7 -143.8551857 -0.201876E-03 0.156E-02 0.08 1.0 T 8 -143.8552147 -0.289866E-04 0.460E-03 0.08 2.3 T 9 -143.8552142 0.495146E-06 0.374E-03 0.08 2.8 T 10 -143.8552151 -0.952603E-06 0.216E-03 0.08 4.8 T 11 -143.8552156 -0.442540E-06 0.737E-04 0.08 14.1 T 12 -143.8552156 -0.539297E-07 0.254E-04 0.08 40.8 T SCC iter. ... 0 min, 0.135 sec gradient ... 0 min, 0.042 sec * total energy : -141.6983635 Eh change -0.4626753E-03 Eh gradient norm : 0.0196033 Eh/α predicted -0.9439707E-03 ( 104.02%) displ. norm : 0.2358311 α lambda -0.8066733E-03 maximum displ.: 0.1099959 α in ANC's #9, #8, #11, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -143.8577263 -0.143858E+03 0.105E-01 0.07 0.0 T 2 -143.8543503 0.337601E-02 0.214E-01 0.14 1.0 T 3 -143.8547826 -0.432280E-03 0.141E-01 0.04 1.0 T 4 -143.8576358 -0.285322E-02 0.544E-02 0.10 1.0 T 5 -143.8579750 -0.339263E-03 0.271E-02 0.08 1.0 T 6 -143.8579990 -0.239553E-04 0.203E-02 0.07 1.0 T 7 -143.8580621 -0.630621E-04 0.602E-03 0.08 1.7 T 8 -143.8580640 -0.190960E-05 0.282E-03 0.08 3.7 T 9 -143.8580648 -0.791205E-06 0.183E-03 0.08 5.7 T 10 -143.8580647 0.870362E-07 0.152E-03 0.08 6.8 T 11 -143.8580649 -0.239468E-06 0.769E-04 0.08 13.5 T 12 -143.8580650 -0.794766E-07 0.267E-04 0.08 38.9 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.043 sec * total energy : -141.6989443 Eh change -0.5808034E-03 Eh gradient norm : 0.0054539 Eh/α predicted -0.4257689E-03 ( -26.69%) displ. norm : 0.3662931 α lambda -0.5342682E-03 maximum displ.: 0.1853696 α in ANC's #9, #8, #11, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -143.8592382 -0.143859E+03 0.914E-02 0.07 0.0 T 2 -143.8567015 0.253670E-02 0.179E-01 0.14 1.0 T 3 -143.8554231 0.127839E-02 0.156E-01 0.04 1.0 T 4 -143.8589757 -0.355255E-02 0.601E-02 0.10 1.0 T 5 -143.8593465 -0.370801E-03 0.343E-02 0.08 1.0 T 6 -143.8593821 -0.355807E-04 0.178E-02 0.08 1.0 T 7 -143.8594318 -0.497015E-04 0.551E-03 0.08 1.9 T 8 -143.8594330 -0.125040E-05 0.198E-03 0.08 5.2 T 9 -143.8594331 -0.486882E-07 0.145E-03 0.08 7.1 T 10 -143.8594332 -0.162687E-06 0.741E-04 0.08 14.0 T 11 -143.8594333 -0.399945E-07 0.325E-04 0.08 32.0 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.043 sec * total energy : -141.6993218 Eh change -0.3775055E-03 Eh gradient norm : 0.0076725 Eh/α predicted -0.3029760E-03 ( -19.74%) displ. norm : 0.3782331 α lambda -0.4363798E-03 maximum displ.: 0.1885039 α in ANC's #9, #8, #11, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -143.8610912 -0.143861E+03 0.625E-02 0.08 0.0 T 2 -143.8609840 0.107118E-03 0.796E-02 0.08 1.0 T 3 -143.8611219 -0.137885E-03 0.403E-02 0.08 1.0 T 4 -143.8602230 0.898936E-03 0.759E-02 0.11 1.0 T 5 -143.8609151 -0.692100E-03 0.396E-02 0.07 1.0 T 6 -143.8611387 -0.223599E-03 0.138E-02 0.08 1.0 T 7 -143.8611651 -0.263874E-04 0.386E-03 0.08 2.7 T 8 -143.8611663 -0.125736E-05 0.216E-03 0.08 4.8 T 9 -143.8611667 -0.381269E-06 0.794E-04 0.08 13.1 T 10 -143.8611668 -0.390009E-07 0.460E-04 0.08 22.5 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.043 sec * total energy : -141.6996525 Eh change -0.3307289E-03 Eh gradient norm : 0.0058312 Eh/α predicted -0.2494061E-03 ( -24.59%) displ. norm : 0.3790953 α lambda -0.3422943E-03 maximum displ.: 0.1797907 α in ANC's #9, #8, #11, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -143.8586834 -0.143859E+03 0.720E-02 0.08 0.0 T 2 -143.8580458 0.637652E-03 0.118E-01 0.06 1.0 T 3 -143.8584183 -0.372561E-03 0.609E-02 0.10 1.0 T 4 -143.8561700 0.224829E-02 0.128E-01 0.04 1.0 T 5 -143.8586763 -0.250629E-02 0.378E-02 0.09 1.0 T 6 -143.8587692 -0.928845E-04 0.217E-02 0.08 1.0 T 7 -143.8588334 -0.641471E-04 0.756E-03 0.08 1.4 T 8 -143.8588382 -0.482014E-05 0.297E-03 0.08 3.5 T 9 -143.8588391 -0.886761E-06 0.138E-03 0.08 7.5 T 10 -143.8588393 -0.217805E-06 0.647E-04 0.08 16.0 T 11 -143.8588393 -0.128231E-07 0.253E-04 0.08 41.1 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.042 sec * total energy : -141.6998999 Eh change -0.2473695E-03 Eh gradient norm : 0.0043585 Eh/α predicted -0.1957441E-03 ( -20.87%) displ. norm : 0.3019824 α lambda -0.1948064E-03 maximum displ.: 0.1354878 α in ANC's #9, #8, #7, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -143.8578273 -0.143858E+03 0.604E-02 0.08 0.0 T 2 -143.8574385 0.388742E-03 0.998E-02 0.07 1.0 T 3 -143.8578665 -0.428024E-03 0.363E-02 0.09 1.0 T 4 -143.8566854 0.118114E-02 0.875E-02 0.05 1.0 T 5 -143.8576312 -0.945752E-03 0.473E-02 0.09 1.0 T 6 -143.8578545 -0.223294E-03 0.238E-02 0.08 1.0 T 7 -143.8579394 -0.849915E-04 0.716E-03 0.08 1.4 T 8 -143.8579433 -0.380653E-05 0.237E-03 0.08 4.4 T 9 -143.8579438 -0.499334E-06 0.119E-03 0.08 8.7 T 10 -143.8579439 -0.142732E-06 0.601E-04 0.08 17.3 T 11 -143.8579439 -0.206891E-07 0.228E-04 0.08 45.4 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.043 sec * total energy : -141.7000271 Eh change -0.1271636E-03 Eh gradient norm : 0.0042704 Eh/α predicted -0.1062877E-03 ( -16.42%) displ. norm : 0.1551649 α lambda -0.9791584E-04 maximum displ.: 0.0593740 α in ANC's #7, #2, #9, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -143.8585583 -0.143859E+03 0.357E-02 0.08 0.0 T 2 -143.8583736 0.184730E-03 0.559E-02 0.07 1.0 T 3 -143.8581969 0.176674E-03 0.498E-02 0.10 1.0 T 4 -143.8584913 -0.294332E-03 0.259E-02 0.07 1.0 T 5 -143.8585185 -0.272246E-04 0.236E-02 0.08 1.0 T 6 -143.8585697 -0.512067E-04 0.733E-03 0.08 1.4 T 7 -143.8585770 -0.727368E-05 0.278E-03 0.08 3.7 T 8 -143.8585774 -0.431064E-06 0.902E-04 0.08 11.5 T 9 -143.8585775 -0.835153E-07 0.473E-04 0.08 21.9 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.042 sec * total energy : -141.7001014 Eh change -0.7438346E-04 Eh gradient norm : 0.0038003 Eh/α predicted -0.5013765E-04 ( -32.60%) displ. norm : 0.2038427 α lambda -0.1108549E-03 maximum displ.: 0.0768729 α in ANC's #7, #12, #2, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -143.8587228 -0.143859E+03 0.416E-02 0.08 0.0 T 2 -143.8583971 0.325785E-03 0.648E-02 0.09 1.0 T 3 -143.8576070 0.790041E-03 0.827E-02 0.06 1.0 T 4 -143.8586323 -0.102524E-02 0.305E-02 0.09 1.0 T 5 -143.8586930 -0.606934E-04 0.173E-02 0.08 1.0 T 6 -143.8587332 -0.402803E-04 0.545E-03 0.08 1.9 T 7 -143.8587369 -0.366029E-05 0.251E-03 0.08 4.1 T 8 -143.8587375 -0.569519E-06 0.137E-03 0.08 7.6 T 9 -143.8587377 -0.203421E-06 0.614E-04 0.08 16.9 T 10 -143.8587377 -0.200888E-07 0.192E-04 0.08 53.9 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.042 sec * total energy : -141.7001821 Eh change -0.8070467E-04 Eh gradient norm : 0.0031513 Eh/α predicted -0.5773232E-04 ( -28.46%) displ. norm : 0.2204444 α lambda -0.9111636E-04 maximum displ.: 0.0878376 α in ANC's #12, #3, #2, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -143.8590962 -0.143859E+03 0.416E-02 0.08 0.0 T 2 -143.8587530 0.343137E-03 0.645E-02 0.10 1.0 T 3 -143.8578754 0.877645E-03 0.866E-02 0.05 1.0 T 4 -143.8590300 -0.115459E-02 0.286E-02 0.09 1.0 T 5 -143.8590964 -0.664627E-04 0.163E-02 0.08 1.0 T 6 -143.8591045 -0.809168E-05 0.511E-03 0.08 2.0 T 7 -143.8591078 -0.325543E-05 0.278E-03 0.08 3.7 T 8 -143.8591085 -0.723570E-06 0.122E-03 0.08 8.5 T 9 -143.8591087 -0.216464E-06 0.333E-04 0.08 31.1 T 10 -143.8591087 -0.584799E-08 0.205E-04 0.08 50.6 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.043 sec * total energy : -141.7002518 Eh change -0.6967598E-04 Eh gradient norm : 0.0029795 Eh/α predicted -0.4777564E-04 ( -31.43%) displ. norm : 0.2675537 α lambda -0.9559524E-04 maximum displ.: 0.1100887 α in ANC's #3, #12, #2, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -143.8589266 -0.143859E+03 0.476E-02 0.07 0.0 T 2 -143.8574344 0.149219E-02 0.105E-01 0.12 1.0 T 3 -143.8577527 -0.318305E-03 0.887E-02 0.05 1.0 T 4 -143.8589268 -0.117411E-02 0.278E-02 0.08 1.0 T 5 -143.8589068 0.200051E-04 0.254E-02 0.07 1.0 T 6 -143.8589633 -0.564596E-04 0.791E-03 0.08 1.3 T 7 -143.8589720 -0.869592E-05 0.282E-03 0.08 3.7 T 8 -143.8589723 -0.393228E-06 0.130E-03 0.08 8.0 T 9 -143.8589726 -0.214004E-06 0.580E-04 0.08 17.9 T 10 -143.8589726 -0.135884E-07 0.245E-04 0.08 42.3 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.042 sec * total energy : -141.7003230 Eh change -0.7116766E-04 Eh gradient norm : 0.0028854 Eh/α predicted -0.5122177E-04 ( -28.03%) displ. norm : 0.2349034 α lambda -0.7108698E-04 maximum displ.: 0.1061814 α in ANC's #3, #2, #12, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -143.8590196 -0.143859E+03 0.391E-02 0.08 0.0 T 2 -143.8582634 0.756270E-03 0.756E-02 0.10 1.0 T 3 -143.8579790 0.284370E-03 0.819E-02 0.06 1.0 T 4 -143.8589955 -0.101647E-02 0.249E-02 0.08 1.0 T 5 -143.8588886 0.106922E-03 0.320E-02 0.07 1.0 T 6 -143.8590398 -0.151255E-03 0.557E-03 0.08 1.9 T 7 -143.8590416 -0.177503E-05 0.254E-03 0.08 4.1 T 8 -143.8590420 -0.468378E-06 0.108E-03 0.08 9.6 T 9 -143.8590422 -0.146600E-06 0.484E-04 0.08 21.4 T 10 -143.8590422 -0.114142E-07 0.214E-04 0.08 48.5 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.042 sec * total energy : -141.7003738 Eh change -0.5080768E-04 Eh gradient norm : 0.0023418 Eh/α predicted -0.3750856E-04 ( -26.18%) displ. norm : 0.1616604 α lambda -0.4023607E-04 maximum displ.: 0.0808015 α in ANC's #3, #2, #12, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -143.8590492 -0.143859E+03 0.262E-02 0.08 0.0 T 2 -143.8584421 0.607100E-03 0.639E-02 0.09 1.0 T 3 -143.8587776 -0.335555E-03 0.440E-02 0.06 1.0 T 4 -143.8590043 -0.226698E-03 0.230E-02 0.08 1.0 T 5 -143.8590128 -0.851777E-05 0.205E-02 0.07 1.0 T 6 -143.8590670 -0.541934E-04 0.242E-03 0.08 4.3 T 7 -143.8590674 -0.415451E-06 0.126E-03 0.08 8.2 T 8 -143.8590676 -0.113521E-06 0.600E-04 0.08 17.3 T 9 -143.8590676 -0.285306E-07 0.204E-04 0.08 50.9 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.043 sec * total energy : -141.7004030 Eh change -0.2916158E-04 Eh gradient norm : 0.0017748 Eh/α predicted -0.2064461E-04 ( -29.21%) displ. norm : 0.1763231 α lambda -0.2839655E-04 maximum displ.: 0.0981177 α in ANC's #3, #2, #1, ... * RMSD in coord.: 0.4834947 α energy gain -0.2611506E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9715624321541751E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010082 0.010163 0.010443 0.010480 0.010569 0.010819 0.011036 0.011106 0.011165 0.011420 0.011739 Highest eigenvalues 2.154837 2.170765 2.232573 2.251717 2.254611 2.305255 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -143.8592287 -0.143859E+03 0.262E-02 0.08 0.0 T 2 -143.8589849 0.243734E-03 0.447E-02 0.08 1.0 T 3 -143.8590769 -0.919277E-04 0.344E-02 0.07 1.0 T 4 -143.8589753 0.101545E-03 0.416E-02 0.09 1.0 T 5 -143.8592311 -0.255779E-03 0.141E-02 0.08 1.0 T 6 -143.8592453 -0.141666E-04 0.400E-03 0.08 2.6 T 7 -143.8592468 -0.150893E-05 0.189E-03 0.08 5.5 T 8 -143.8592470 -0.203790E-06 0.692E-04 0.08 15.0 T 9 -143.8592470 -0.499948E-07 0.254E-04 0.08 40.9 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.042 sec * total energy : -141.7004299 Eh change -0.2694123E-04 Eh gradient norm : 0.0016985 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0411480 α lambda -0.1531885E-04 maximum displ.: 0.0241694 α in ANC's #3, #4, #7, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -143.8591986 -0.143859E+03 0.138E-02 0.08 0.0 T 2 -143.8591516 0.469957E-04 0.236E-02 0.08 1.0 T 3 -143.8590964 0.552387E-04 0.255E-02 0.08 1.0 T 4 -143.8591927 -0.963056E-04 0.802E-03 0.08 1.3 T 5 -143.8591814 0.112587E-04 0.111E-02 0.08 1.0 T 6 -143.8592008 -0.193325E-04 0.198E-03 0.08 5.2 T 7 -143.8592010 -0.209407E-06 0.109E-03 0.08 9.6 T 8 -143.8592010 -0.421485E-07 0.299E-04 0.08 34.7 T 9 -143.8592010 -0.271635E-08 0.183E-04 0.08 56.7 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.043 sec * total energy : -141.7004440 Eh change -0.1405102E-04 Eh gradient norm : 0.0011873 Eh/α predicted -0.7688663E-05 ( -45.28%) displ. norm : 0.0924733 α lambda -0.2392134E-04 maximum displ.: 0.0557985 α in ANC's #3, #4, #7, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -143.8590906 -0.143859E+03 0.295E-02 0.07 0.0 T 2 -143.8586314 0.459198E-03 0.658E-02 0.10 1.0 T 3 -143.8584258 0.205616E-03 0.640E-02 0.06 1.0 T 4 -143.8590826 -0.656814E-03 0.150E-02 0.08 1.0 T 5 -143.8590670 0.155715E-04 0.175E-02 0.08 1.0 T 6 -143.8590989 -0.318864E-04 0.755E-03 0.08 1.4 T 7 -143.8591058 -0.689613E-05 0.140E-03 0.08 7.4 T 8 -143.8591058 -0.288247E-07 0.526E-04 0.08 19.7 T 9 -143.8591058 -0.331730E-08 0.396E-04 0.08 26.2 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.042 sec * total energy : -141.7004551 Eh change -0.1119232E-04 Eh gradient norm : 0.0023547 Eh/α predicted -0.1200711E-04 ( 7.28%) displ. norm : 0.0335088 α lambda -0.1653688E-04 maximum displ.: 0.0223329 α in ANC's #3, #4, #7, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -143.8591520 -0.143859E+03 0.965E-03 0.08 0.0 T 2 -143.8591111 0.408821E-04 0.189E-02 0.07 1.0 T 3 -143.8590839 0.272010E-04 0.207E-02 0.08 1.0 T 4 -143.8591519 -0.679946E-04 0.462E-03 0.08 2.2 T 5 -143.8591484 0.347932E-05 0.543E-03 0.08 1.9 T 6 -143.8591527 -0.427292E-05 0.147E-03 0.08 7.0 T 7 -143.8591530 -0.284128E-06 0.462E-04 0.08 22.5 T 8 -143.8591530 -0.564290E-08 0.182E-04 0.08 56.8 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.042 sec * total energy : -141.7004672 Eh change -0.1210154E-04 Eh gradient norm : 0.0014687 Eh/α predicted -0.8279280E-05 ( -31.58%) displ. norm : 0.0795188 α lambda -0.1639409E-04 maximum displ.: 0.0549252 α in ANC's #3, #4, #7, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -143.8592758 -0.143859E+03 0.167E-02 0.08 0.0 T 2 -143.8592422 0.336570E-04 0.233E-02 0.08 1.0 T 3 -143.8591723 0.698532E-04 0.259E-02 0.08 1.0 T 4 -143.8592380 -0.657063E-04 0.169E-02 0.07 1.0 T 5 -143.8592320 0.600122E-05 0.168E-02 0.08 1.0 T 6 -143.8592772 -0.451755E-04 0.249E-03 0.08 4.2 T 7 -143.8592777 -0.514650E-06 0.115E-03 0.08 9.0 T 8 -143.8592778 -0.922100E-07 0.347E-04 0.08 29.9 T 9 -143.8592778 -0.495163E-08 0.200E-04 0.08 51.8 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.042 sec * total energy : -141.7004815 Eh change -0.1429663E-04 Eh gradient norm : 0.0012715 Eh/α predicted -0.8224580E-05 ( -42.47%) displ. norm : 0.0647038 α lambda -0.8284715E-05 maximum displ.: 0.0457018 α in ANC's #3, #4, #7, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -143.8592527 -0.143859E+03 0.117E-02 0.08 0.0 T 2 -143.8591947 0.580702E-04 0.218E-02 0.08 1.0 T 3 -143.8591718 0.228813E-04 0.227E-02 0.07 1.0 T 4 -143.8592434 -0.716064E-04 0.980E-03 0.08 1.1 T 5 -143.8592375 0.587835E-05 0.108E-02 0.08 1.0 T 6 -143.8592547 -0.171551E-04 0.107E-03 0.08 9.7 T 7 -143.8592548 -0.114930E-06 0.577E-04 0.08 18.0 T 8 -143.8592548 -0.180244E-07 0.248E-04 0.08 41.9 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.043 sec * total energy : -141.7004926 Eh change -0.1102589E-04 Eh gradient norm : 0.0010188 Eh/α predicted -0.4154019E-05 ( -62.32%) displ. norm : 0.1038543 α lambda -0.1321024E-04 maximum displ.: 0.0716268 α in ANC's #3, #4, #7, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -143.8592527 -0.143859E+03 0.167E-02 0.08 0.0 T 2 -143.8590624 0.190309E-03 0.352E-02 0.09 1.0 T 3 -143.8591640 -0.101674E-03 0.249E-02 0.07 1.0 T 4 -143.8592354 -0.714090E-04 0.160E-02 0.08 1.0 T 5 -143.8592489 -0.134716E-04 0.758E-03 0.08 1.4 T 6 -143.8592567 -0.775331E-05 0.192E-03 0.08 5.4 T 7 -143.8592570 -0.385483E-06 0.914E-04 0.08 11.3 T 8 -143.8592571 -0.483566E-07 0.407E-04 0.08 25.5 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.043 sec * total energy : -141.7005087 Eh change -0.1609685E-04 Eh gradient norm : 0.0005966 Eh/α predicted -0.6638712E-05 ( -58.76%) displ. norm : 0.1316438 α lambda -0.1251057E-04 maximum displ.: 0.0905668 α in ANC's #3, #4, #7, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -143.8592134 -0.143859E+03 0.203E-02 0.08 0.0 T 2 -143.8590977 0.115650E-03 0.302E-02 0.09 1.0 T 3 -143.8589387 0.159006E-03 0.415E-02 0.06 1.0 T 4 -143.8591661 -0.227424E-03 0.228E-02 0.08 1.0 T 5 -143.8591963 -0.302021E-04 0.119E-02 0.08 1.0 T 6 -143.8592157 -0.193534E-04 0.310E-03 0.08 3.3 T 7 -143.8592167 -0.100801E-05 0.128E-03 0.08 8.1 T 8 -143.8592168 -0.138456E-06 0.603E-04 0.08 17.2 T 9 -143.8592169 -0.437854E-07 0.233E-04 0.08 44.5 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.042 sec * total energy : -141.7005245 Eh change -0.1585045E-04 Eh gradient norm : 0.0008849 Eh/α predicted -0.6303747E-05 ( -60.23%) displ. norm : 0.1314861 α lambda -0.1111634E-04 maximum displ.: 0.0903073 α in ANC's #3, #4, #1, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -143.8592582 -0.143859E+03 0.197E-02 0.08 0.0 T 2 -143.8591258 0.132474E-03 0.318E-02 0.09 1.0 T 3 -143.8590281 0.976969E-04 0.383E-02 0.07 1.0 T 4 -143.8592466 -0.218566E-03 0.179E-02 0.08 1.0 T 5 -143.8592608 -0.141683E-04 0.311E-03 0.08 3.3 T 6 -143.8592609 -0.110754E-06 0.181E-03 0.08 5.7 T 7 -143.8592612 -0.234721E-06 0.125E-03 0.08 8.3 T 8 -143.8592614 -0.209066E-06 0.499E-04 0.08 20.8 T 9 -143.8592614 -0.276611E-07 0.166E-04 0.08 62.3 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.042 sec * total energy : -141.7005394 Eh change -0.1488629E-04 Eh gradient norm : 0.0008132 Eh/α predicted -0.5604240E-05 ( -62.35%) displ. norm : 0.1429189 α lambda -0.1191385E-04 maximum displ.: 0.0987729 α in ANC's #3, #4, #1, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -143.8594201 -0.143859E+03 0.207E-02 0.08 0.0 T 2 -143.8592933 0.126865E-03 0.319E-02 0.09 1.0 T 3 -143.8591245 0.168800E-03 0.431E-02 0.06 1.0 T 4 -143.8594014 -0.276947E-03 0.187E-02 0.08 1.0 T 5 -143.8594114 -0.994201E-05 0.931E-03 0.08 1.1 T 6 -143.8594220 -0.105896E-04 0.332E-03 0.08 3.1 T 7 -143.8594234 -0.145661E-05 0.119E-03 0.08 8.7 T 8 -143.8594235 -0.941823E-07 0.597E-04 0.08 17.4 T 9 -143.8594235 -0.442333E-07 0.239E-04 0.08 43.4 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.043 sec * total energy : -141.7005551 Eh change -0.1570967E-04 Eh gradient norm : 0.0005567 Eh/α predicted -0.6011768E-05 ( -61.73%) displ. norm : 0.1541362 α lambda -0.1221498E-04 maximum displ.: 0.1068318 α in ANC's #3, #4, #1, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -143.8595250 -0.143860E+03 0.204E-02 0.08 0.0 T 2 -143.8593827 0.142355E-03 0.326E-02 0.09 1.0 T 3 -143.8592576 0.125047E-03 0.413E-02 0.07 1.0 T 4 -143.8595177 -0.260107E-03 0.167E-02 0.08 1.0 T 5 -143.8595277 -0.992448E-05 0.394E-03 0.08 2.6 T 6 -143.8595278 -0.134023E-06 0.223E-03 0.08 4.7 T 7 -143.8595284 -0.559875E-06 0.109E-03 0.08 9.5 T 8 -143.8595285 -0.109572E-06 0.572E-04 0.08 18.1 T 9 -143.8595285 -0.431147E-07 0.222E-04 0.08 46.8 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.042 sec * total energy : -141.7005710 Eh change -0.1585951E-04 Eh gradient norm : 0.0004425 Eh/α predicted -0.6175858E-05 ( -61.06%) displ. norm : 0.1707102 α lambda -0.1277071E-04 maximum displ.: 0.1178841 α in ANC's #3, #4, #1, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -143.8595454 -0.143860E+03 0.245E-02 0.07 0.0 T 2 -143.8591070 0.438489E-03 0.553E-02 0.10 1.0 T 3 -143.8592184 -0.111411E-03 0.465E-02 0.06 1.0 T 4 -143.8595398 -0.321480E-03 0.160E-02 0.08 1.0 T 5 -143.8594908 0.490610E-04 0.206E-02 0.08 1.0 T 6 -143.8595568 -0.659639E-04 0.230E-03 0.08 4.5 T 7 -143.8595574 -0.621975E-06 0.125E-03 0.08 8.3 T 8 -143.8595574 -0.596979E-07 0.626E-04 0.08 16.6 T 9 -143.8595575 -0.443349E-07 0.291E-04 0.08 35.6 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.042 sec * total energy : -141.7005877 Eh change -0.1668381E-04 Eh gradient norm : 0.0005974 Eh/α predicted -0.6469793E-05 ( -61.22%) displ. norm : 0.1929807 α lambda -0.1369290E-04 maximum displ.: 0.1322063 α in ANC's #3, #4, #1, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -143.8596137 -0.143860E+03 0.257E-02 0.07 0.0 T 2 -143.8590256 0.588087E-03 0.624E-02 0.10 1.0 T 3 -143.8593459 -0.320299E-03 0.431E-02 0.06 1.0 T 4 -143.8596173 -0.271356E-03 0.160E-02 0.08 1.0 T 5 -143.8595908 0.264621E-04 0.154E-02 0.08 1.0 T 6 -143.8596277 -0.368645E-04 0.231E-03 0.08 4.5 T 7 -143.8596283 -0.623204E-06 0.133E-03 0.08 7.8 T 8 -143.8596284 -0.988278E-07 0.671E-04 0.08 15.4 T 9 -143.8596284 -0.484394E-07 0.272E-04 0.08 38.1 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.043 sec * total energy : -141.7006057 Eh change -0.1806521E-04 Eh gradient norm : 0.0005771 Eh/α predicted -0.6961805E-05 ( -61.46%) displ. norm : 0.2265239 α lambda -0.1531777E-04 maximum displ.: 0.1539201 α in ANC's #3, #4, #1, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -143.8594587 -0.143859E+03 0.359E-02 0.07 0.0 T 2 -143.8583358 0.112295E-02 0.897E-02 0.11 1.0 T 3 -143.8587150 -0.379169E-03 0.701E-02 0.06 1.0 T 4 -143.8594678 -0.752867E-03 0.191E-02 0.08 1.0 T 5 -143.8593527 0.115082E-03 0.296E-02 0.08 1.0 T 6 -143.8594915 -0.138758E-03 0.402E-03 0.07 2.6 T 7 -143.8594936 -0.210823E-05 0.176E-03 0.08 5.9 T 8 -143.8594936 -0.446606E-07 0.739E-04 0.08 14.0 T 9 -143.8594937 -0.651252E-07 0.226E-04 0.08 45.9 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.042 sec * total energy : -141.7006259 Eh change -0.2015443E-04 Eh gradient norm : 0.0006501 Eh/α predicted -0.7834239E-05 ( -61.13%) displ. norm : 0.2640164 α lambda -0.1671377E-04 maximum displ.: 0.1788135 α in ANC's #3, #4, #1, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -143.8593127 -0.143859E+03 0.417E-02 0.07 0.0 T 2 -143.8577658 0.154696E-02 0.105E-01 0.11 1.0 T 3 -143.8583652 -0.599456E-03 0.793E-02 0.05 1.0 T 4 -143.8593296 -0.964386E-03 0.216E-02 0.08 1.0 T 5 -143.8592175 0.112108E-03 0.296E-02 0.08 1.0 T 6 -143.8593572 -0.139636E-03 0.457E-03 0.07 2.3 T 7 -143.8593600 -0.286024E-05 0.184E-03 0.07 5.6 T 8 -143.8593601 -0.112169E-06 0.923E-04 0.07 11.2 T 9 -143.8593602 -0.799649E-07 0.640E-04 0.07 16.2 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.042 sec * total energy : -141.7006476 Eh change -0.2175034E-04 Eh gradient norm : 0.0005055 Eh/α predicted -0.8617003E-05 ( -60.38%) displ. norm : 0.2844109 α lambda -0.1659321E-04 maximum displ.: 0.1926586 α in ANC's #3, #4, #1, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -143.8591359 -0.143859E+03 0.494E-02 0.07 0.0 T 2 -143.8572409 0.189499E-02 0.119E-01 0.12 1.0 T 3 -143.8575301 -0.289145E-03 0.102E-01 0.05 1.0 T 4 -143.8591554 -0.162535E-02 0.243E-02 0.08 1.0 T 5 -143.8590103 0.145120E-03 0.342E-02 0.08 1.0 T 6 -143.8591944 -0.184106E-03 0.622E-03 0.07 1.7 T 7 -143.8592000 -0.554547E-05 0.233E-03 0.07 4.5 T 8 -143.8592002 -0.184495E-06 0.104E-03 0.07 9.9 T 9 -143.8592003 -0.939841E-07 0.796E-04 0.07 13.0 T 10 -143.8592003 -0.157709E-07 0.300E-04 0.07 34.5 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.043 sec * total energy : -141.7006690 Eh change -0.2138008E-04 Eh gradient norm : 0.0006739 Eh/α predicted -0.8595779E-05 ( -59.80%) displ. norm : 0.2778539 α lambda -0.1546838E-04 maximum displ.: 0.1891968 α in ANC's #3, #4, #1, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -143.8591205 -0.143859E+03 0.476E-02 0.07 0.0 T 2 -143.8573335 0.178693E-02 0.115E-01 0.11 1.0 T 3 -143.8575736 -0.240026E-03 0.995E-02 0.05 1.0 T 4 -143.8591388 -0.156523E-02 0.233E-02 0.07 1.0 T 5 -143.8590500 0.887383E-04 0.282E-02 0.08 1.0 T 6 -143.8591706 -0.120577E-03 0.616E-03 0.07 1.7 T 7 -143.8591758 -0.520414E-05 0.248E-03 0.07 4.2 T 8 -143.8591759 -0.127621E-06 0.107E-03 0.07 9.7 T 9 -143.8591760 -0.928903E-07 0.808E-04 0.07 12.8 T 10 -143.8591761 -0.195293E-07 0.245E-04 0.07 42.3 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.042 sec * total energy : -141.7006884 Eh change -0.1942560E-04 Eh gradient norm : 0.0005979 Eh/α predicted -0.8001129E-05 ( -58.81%) displ. norm : 0.2500379 α lambda -0.1361609E-04 maximum displ.: 0.1707492 α in ANC's #3, #4, #1, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -143.8591767 -0.143859E+03 0.472E-02 0.07 0.0 T 2 -143.8577155 0.146118E-02 0.108E-01 0.11 1.0 T 3 -143.8572296 0.485936E-03 0.110E-01 0.04 1.0 T 4 -143.8591921 -0.196254E-02 0.214E-02 0.07 1.0 T 5 -143.8591002 0.919457E-04 0.288E-02 0.07 1.0 T 6 -143.8592156 -0.115397E-03 0.738E-03 0.07 1.4 T 7 -143.8592227 -0.708044E-05 0.271E-03 0.07 3.8 T 8 -143.8592228 -0.126294E-06 0.106E-03 0.07 9.7 T 9 -143.8592229 -0.739190E-07 0.755E-04 0.07 13.7 T 10 -143.8592229 -0.177038E-07 0.260E-04 0.07 39.9 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.042 sec * total energy : -141.7007046 Eh change -0.1615751E-04 Eh gradient norm : 0.0008337 Eh/α predicted -0.7000245E-05 ( -56.67%) displ. norm : 0.1911619 α lambda -0.1126537E-04 maximum displ.: 0.1305720 α in ANC's #3, #4, #7, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -143.8595981 -0.143860E+03 0.336E-02 0.07 0.0 T 2 -143.8589906 0.607462E-03 0.703E-02 0.09 1.0 T 3 -143.8585208 0.469792E-03 0.812E-02 0.05 1.0 T 4 -143.8596025 -0.108163E-02 0.162E-02 0.07 1.0 T 5 -143.8595946 0.786814E-05 0.160E-02 0.07 1.0 T 6 -143.8596097 -0.150792E-04 0.606E-03 0.07 1.7 T 7 -143.8596148 -0.517215E-05 0.197E-03 0.07 5.3 T 8 -143.8596151 -0.215507E-06 0.795E-04 0.07 13.0 T 9 -143.8596151 -0.375153E-07 0.502E-04 0.07 20.6 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.043 sec * total energy : -141.7007173 Eh change -0.1268211E-04 Eh gradient norm : 0.0005019 Eh/α predicted -0.5726028E-05 ( -54.85%) displ. norm : 0.1674201 α lambda -0.1002048E-04 maximum displ.: 0.1100085 α in ANC's #3, #7, #4, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -143.8595229 -0.143860E+03 0.400E-02 0.07 0.0 T 2 -143.8591518 0.371070E-03 0.704E-02 0.09 1.0 T 3 -143.8580572 0.109459E-02 0.933E-02 0.04 1.0 T 4 -143.8595170 -0.145983E-02 0.169E-02 0.07 1.0 T 5 -143.8594441 0.729645E-04 0.260E-02 0.07 1.0 T 6 -143.8595319 -0.878699E-04 0.825E-03 0.07 1.3 T 7 -143.8595393 -0.736371E-05 0.211E-03 0.07 4.9 T 8 -143.8595394 -0.988856E-07 0.101E-03 0.07 10.2 T 9 -143.8595394 -0.534898E-07 0.536E-04 0.07 19.3 T 10 -143.8595395 -0.576821E-08 0.181E-04 0.07 57.4 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.042 sec * total energy : -141.7007274 Eh change -0.1009442E-04 Eh gradient norm : 0.0010548 Eh/α predicted -0.5073081E-05 ( -49.74%) displ. norm : 0.1160407 α lambda -0.8426070E-05 maximum displ.: 0.0672591 α in ANC's #3, #7, #6, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -143.8598248 -0.143860E+03 0.202E-02 0.07 0.0 T 2 -143.8598163 0.845779E-05 0.227E-02 0.07 1.0 T 3 -143.8597931 0.232822E-04 0.183E-02 0.07 1.0 T 4 -143.8595687 0.224343E-03 0.393E-02 0.08 1.0 T 5 -143.8598216 -0.252871E-03 0.102E-02 0.07 1.0 T 6 -143.8598274 -0.580978E-05 0.202E-03 0.07 5.1 T 7 -143.8598276 -0.249325E-06 0.781E-04 0.07 13.3 T 8 -143.8598277 -0.235607E-07 0.493E-04 0.07 21.0 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.042 sec * total energy : -141.7007350 Eh change -0.7671947E-05 Eh gradient norm : 0.0009303 Eh/α predicted -0.4242711E-05 ( -44.70%) displ. norm : 0.0915020 α lambda -0.6545759E-05 maximum displ.: 0.0524825 α in ANC's #7, #3, #6, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -143.8596727 -0.143860E+03 0.205E-02 0.07 0.0 T 2 -143.8596635 0.920592E-05 0.279E-02 0.07 1.0 T 3 -143.8596642 -0.630480E-06 0.116E-02 0.07 1.0 T 4 -143.8595184 0.145748E-03 0.304E-02 0.08 1.0 T 5 -143.8596371 -0.118643E-03 0.167E-02 0.07 1.0 T 6 -143.8596725 -0.353861E-04 0.494E-03 0.07 2.1 T 7 -143.8596755 -0.305009E-05 0.113E-03 0.07 9.2 T 8 -143.8596756 -0.864126E-07 0.526E-04 0.07 19.7 T 9 -143.8596756 -0.113903E-07 0.264E-04 0.07 39.2 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.043 sec * total energy : -141.7007419 Eh change -0.6876180E-05 Eh gradient norm : 0.0005095 Eh/α predicted -0.3287495E-05 ( -52.19%) displ. norm : 0.0886769 α lambda -0.6250947E-05 maximum displ.: 0.0496257 α in ANC's #7, #6, #3, ... * RMSD in coord.: 0.2987902 α energy gain -0.3389530E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9573259459583893E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010062 0.010152 0.010210 0.010424 0.010486 0.010539 0.010789 0.011021 0.011162 0.011219 0.011441 Highest eigenvalues 2.156382 2.172289 2.223773 2.248443 2.254847 2.309758 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -143.8596124 -0.143860E+03 0.142E-02 0.07 0.0 T 2 -143.8595997 0.126743E-04 0.185E-02 0.07 1.0 T 3 -143.8595462 0.535258E-04 0.205E-02 0.08 1.0 T 4 -143.8595522 -0.604867E-05 0.201E-02 0.06 1.0 T 5 -143.8596125 -0.602406E-04 0.636E-03 0.07 1.6 T 6 -143.8596133 -0.821842E-06 0.168E-03 0.07 6.2 T 7 -143.8596135 -0.197910E-06 0.931E-04 0.07 11.1 T 8 -143.8596136 -0.101093E-06 0.369E-04 0.07 28.1 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.042 sec * total energy : -141.7007495 Eh change -0.7559291E-05 Eh gradient norm : 0.0004317 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0213929 α lambda -0.2142613E-06 maximum displ.: 0.0075566 α in ANC's #3, #5, #7, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -143.8595585 -0.143860E+03 0.647E-03 0.07 0.0 T 2 -143.8595464 0.120812E-04 0.119E-02 0.07 1.0 T 3 -143.8595184 0.279814E-04 0.156E-02 0.06 1.0 T 4 -143.8595586 -0.401477E-04 0.259E-03 0.07 4.0 T 5 -143.8595575 0.107285E-05 0.368E-03 0.07 2.8 T 6 -143.8595586 -0.113471E-05 0.164E-03 0.07 6.3 T 7 -143.8595590 -0.343162E-06 0.451E-04 0.07 23.0 T 8 -143.8595590 -0.144222E-07 0.144E-04 0.07 72.1 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.042 sec * total energy : -141.7007529 Eh change -0.3436126E-05 Eh gradient norm : 0.0003005 Eh/α predicted -0.1492515E-05 ( -56.56%) displ. norm : 0.0768358 α lambda -0.7482861E-05 maximum displ.: 0.0279812 α in ANC's #3, #5, #7, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 44 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0264650 Eh -16.6070 kcal/mol total RMSD : 0.6126703 a0 0.3242 Å total power (kW/mol): -1.5791791 (step) -8.6803 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 8.005 sec optimizer setup ... 0 min, 0.001 sec ( 0.016%) model hessian ... 0 min, 0.395 sec ( 4.934%) ANC generation ... 0 min, 0.026 sec ( 0.321%) coordinate transformation ... 0 min, 0.003 sec ( 0.038%) single point calculation ... 0 min, 7.526 sec ( 94.018%) optimization log ... 0 min, 0.020 sec ( 0.255%) hessian update ... 0 min, 0.003 sec ( 0.039%) rational function ... 0 min, 0.017 sec ( 0.218%) ================ final structure: ================ 93 xtb: 6.5.1 (b24c23e) N -3.15756035163932 3.86432525751936 7.44473217025404 Mo -2.27437935565057 2.32044954775908 6.61579935072372 N -2.05675994285218 0.78725360649689 7.78211384050952 C -1.02317591297656 0.79772367608080 8.80183633625497 C -0.65860651534050 2.25396565813401 9.10049458914157 N -0.63772758839398 3.00939381203258 7.84361946284471 C -0.87378508431785 4.43463371762210 8.06578729737713 C -2.35607645553452 4.67659754937977 8.33943594956793 C 0.61874354345551 2.79119271148559 7.12260434389166 C 0.39761996687896 3.04507534030415 5.62975082197738 N -0.89769050394568 2.50330794367548 5.26799433045881 H -2.56997178647333 5.74909188704067 8.19176999180399 H -2.60897181118112 4.44981043949745 9.39275873085096 H -0.60880974651125 4.96566392250856 7.14524414055203 H -0.25561473845524 4.82254357101512 8.88884561440881 H 1.20552291031603 2.56225786697084 5.06303446350325 H 0.44440130194721 4.12430725580581 5.39685382467771 H 0.90027709881085 1.74095143976765 7.24773932609391 H 1.42377165026878 3.42409595120828 7.52212652354567 H -1.36455142134012 0.31652460229782 9.72803962224754 H -0.14077978557759 0.23056852833712 8.45244623093950 H -1.44349364164833 2.67562113378556 9.73600154250658 H 0.30241196038596 2.32887806980999 9.62840658913801 C -4.54520376976129 4.29254395367547 7.51832747267448 C -5.41680825974161 3.56192492723390 6.55673988787729 C -6.30148941854751 4.16450048814829 5.73450154367676 C -7.06315141007330 3.50625198278781 4.72396777003410 N -6.63473144025928 2.29095075763326 4.26798756252384 C -7.23932311243114 1.67375072639999 3.24399509764258 N -8.25483648463422 2.12792688380670 2.59099322706168 C -8.78146935698174 3.33066878382189 3.00519538640173 C -9.89904258760621 3.83014105713960 2.33720203230650 C -10.47528891894247 5.02111115338888 2.73336717927784 C -9.94572699606735 5.72789142016821 3.80895432452159 C -8.83700737027425 5.25870155761974 4.47984179747761 C -8.21832496502051 4.05967071876030 4.09138414259391 C -0.98199478901299 2.05130683247173 3.89171988641967 C -0.57372378760822 0.61517451633199 3.80892718994464 C -1.26239294541822 -0.39113267640399 3.24460431809406 C -2.52205935127214 -0.28425813761603 2.54734118935662 N -2.88186600378852 0.90768850994793 2.05504217485978 C -4.11463032959265 1.04227761331861 1.58491718932683 N -5.05774698579736 0.13987592930860 1.52985383427842 C -4.70409929346627 -1.11886712903997 1.90365481065404 C -5.64958256143064 -2.14889881669044 1.76565802534501 C -5.31923181167434 -3.43564150519855 2.10686066117277 C -4.04480133508237 -3.72726809027120 2.60442458724481 C -3.10874874196506 -2.73513925567199 2.76364576690050 C -3.40707806577958 -1.40629736447458 2.41489139204516 C -2.92956638923327 -0.37134382190244 7.83908806204689 C -4.03071402923593 -0.07109817360658 8.80700783902567 C -5.33606375809683 0.01315571590486 8.52265076125844 C -5.95893951999808 -0.31310176450924 7.25420993130412 N -5.39180526302724 -1.23980063315535 6.48695025550893 C -5.97479674499010 -1.52464993483698 5.32842782974483 N -7.10242934688552 -1.06472604299056 4.85810040749892 C -7.73519650882278 -0.14161701737907 5.62352926975176 C -8.97194510425987 0.37189355551924 5.18792359880476 C -9.59216454947340 1.36320653824731 5.90111578937112 C -9.00739218777778 1.86734837554009 7.07003069407818 C -7.82755359193962 1.35200754861032 7.54029839886862 C -7.17272589080373 0.31860134688373 6.84403681735615 H -4.61486981286950 5.37793722049261 7.32561809926050 H -4.92264502484220 4.12161056403372 8.54864881220974 H -5.29614788999713 2.49248246145983 6.56075008543063 H -6.45723872390765 5.23153677095088 5.82290974775162 H -6.80992614958633 0.73407036069457 2.94021223350249 H -10.29481414425963 3.25589077326523 1.51444865525845 H -11.34059704942822 5.40001808084866 2.21212129310150 H -10.40744015804446 6.65157980398644 4.12289503840111 H -8.44589291848528 5.81173821640201 5.31906683113889 H -0.34853249582366 2.66374517355647 3.22986822720936 H -2.01524599299916 2.13971625201188 3.54749834150284 H 0.33833702987860 0.36664449790090 4.34093009528318 H -0.87504299422563 -1.39407994782996 3.35346384293693 H -4.37252051047428 2.03275932840517 1.22229202830920 H -6.62251039958298 -1.89156587117068 1.37742983360951 H -6.04271140721539 -4.22812881308695 1.99230346717616 H -3.79688061070903 -4.74445493093945 2.86706735637895 H -2.13249446880591 -2.98645338101833 3.14718776820153 H -2.38143072059421 -1.27607130718312 8.14352526025301 H -3.36583045474539 -0.53493898554384 6.85189337754906 H -3.70736562029616 0.21250245091032 9.80265081670700 H -6.01415688420783 0.35886600198342 9.29164008651094 H -5.45858034406554 -2.25407435038221 4.71373733861199 H -9.39363268523421 -0.02170395767194 4.27606612488852 H -10.53312643218915 1.76748747951229 5.55917612933846 H -9.50011923711051 2.66400173600612 7.60616386636737 H -7.39498417713488 1.74794271721935 8.44545243785559 N -3.48646613230949 1.65480005831702 5.55470958802093 N -4.37753451830790 1.17081383629317 4.83843979096466 H -4.07137086189931 0.58825202635743 4.07397548468351 H -5.71534902397752 1.85794571670400 4.61497574397276 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9623 N1-C8=1.4501 N1-C24=1.4541 Mo2-N1=1.9623 Mo2-N3=1.9386 Mo2-N6=2.1589 Mo2-N11=1.9353 Mo2-N90=1.7430 N3-Mo2=1.9386 N3-C4=1.4520 N3-C50=1.4517 C4-N3=1.4520 C4-C5=1.5306 C4-H20=1.0982 C4-H21=1.1056 C5-C4=1.5306 C5-N6=1.4666 C5-H22=1.0944 C5-H23=1.0990 N6-Mo2=2.1589 N6-C5=1.4666 N6-C7=1.4616 N6-C9=1.4650 C7-N6=1.4616 C7-C8=1.5266 C7-H14=1.0953 C7-H15=1.1000 C8-N1=1.4501 C8-C7=1.5266 C8-H12=1.1035 C8-H13=1.1067 C9-N6=1.4650 C9-C10=1.5303 C9-H18=1.0945 C9-H19=1.0992 C10-C9=1.5303 C10-N11=1.4499 C10-H16=1.0986 C10-H17=1.1051 N11-Mo2=1.9353 N11-C10=1.4499 N11-C37=1.4510 H12-C8=1.1035 H13-C8=1.1067 H14-C7=1.0953 H15-C7=1.1000 H16-C10=1.0986 H17-C10=1.1051 H18-C9=1.0945 H19-C9=1.0992 H20-C4=1.0982 H21-C4=1.1056 H22-C5=1.0944 H23-C5=1.0990 C24-N1=1.4541 C24-C25=1.4893 C24-H63=1.1046 C24-H64=1.1105 C25-C24=1.4893 C25-C26=1.3498 C25-H65=1.0762 C26-C25=1.3498 C26-C27=1.4264 C26-H66=1.0820 C27-C26=1.4264 C27-N28=1.3669 C27-C36=1.4286 N28-C27=1.3669 N28-C29=1.3398 N28-H93=1.0739 C29-N28=1.3398 C29-N30=1.2899 C29-H67=1.0769 N30-C29=1.2899 N30-C31=1.3768 C31-N30=1.3768 C31-C32=1.3945 C31-C36=1.4242 C32-C31=1.3945 C32-C33=1.3811 C32-H68=1.0786 C33-C32=1.3811 C33-C34=1.3917 C33-H69=1.0789 C34-C33=1.3917 C34-C35=1.3782 C34-H70=1.0793 C35-C34=1.3782 C35-C36=1.4040 C35-H71=1.0785 C36-C27=1.4286 C36-C31=1.4242 C36-C35=1.4040 C37-N11=1.4510 C37-C38=1.4953 C37-H72=1.1020 C37-H73=1.0927 C38-C37=1.4953 C38-C39=1.3436 C38-H74=1.0847 C39-C38=1.3436 C39-C40=1.4437 C39-H75=1.0806 C40-C39=1.4437 C40-N41=1.3389 C40-C49=1.4352 N41-C40=1.3389 N41-C42=1.3262 C42-N41=1.3262 C42-N43=1.3065 C42-H76=1.0858 N43-C42=1.3065 N43-C44=1.3599 C44-N43=1.3599 C44-C45=1.4050 C44-C49=1.4235 C45-C44=1.4050 C45-C46=1.3716 C45-H77=1.0787 C46-C45=1.3716 C46-C47=1.3989 C46-H78=1.0792 C47-C46=1.3989 C47-C48=1.3733 C47-H79=1.0794 C48-C47=1.3733 C48-C49=1.4059 C48-H80=1.0786 C49-C40=1.4352 C49-C44=1.4235 C49-C48=1.4059 C50-N3=1.4517 C50-C51=1.4965 C50-H81=1.1008 C50-H82=1.0916 C51-C50=1.4965 C51-C52=1.3386 C51-H83=1.0846 C52-C51=1.3386 C52-C53=1.4503 C52-H84=1.0820 C53-C52=1.4503 C53-N54=1.3301 C53-C62=1.4285 N54-C53=1.3301 N54-C55=1.3279 C55-N54=1.3279 C55-N56=1.3055 C55-H85=1.0846 N56-C55=1.3055 N56-C57=1.3559 C57-N56=1.3559 C57-C58=1.4082 C57-C62=1.4205 C58-C57=1.4082 C58-C59=1.3697 C58-H86=1.0790 C59-C58=1.3697 C59-C60=1.4009 C59-H87=1.0797 C60-C59=1.4009 C60-C61=1.3707 C60-H88=1.0793 C61-C60=1.3707 C61-C62=1.4077 C61-H89=1.0785 C62-C53=1.4285 C62-C57=1.4205 C62-C61=1.4077 H63-C24=1.1046 H64-C24=1.1105 H65-C25=1.0762 H66-C26=1.0820 H67-C29=1.0769 H68-C32=1.0786 H69-C33=1.0789 H70-C34=1.0793 H71-C35=1.0785 H72-C37=1.1020 H73-C37=1.0927 H74-C38=1.0847 H75-C39=1.0806 H76-C42=1.0858 H77-C45=1.0787 H78-C46=1.0792 H79-C47=1.0794 H80-C48=1.0786 H81-C50=1.1008 H82-C50=1.0916 H83-C51=1.0846 H84-C52=1.0820 H85-C55=1.0846 H86-C58=1.0790 H87-C59=1.0797 H88-C60=1.0793 H89-C61=1.0785 N90-Mo2=1.7430 N90-N91=1.2415 N91-N90=1.2415 N91-H92=1.0087 H92-N91=1.0087 H93-N28=1.0739 C H Rav=1.0894 sigma=0.0107 Rmin=1.0762 Rmax=1.1105 39 C C Rav=1.4195 sigma=0.0515 Rmin=1.3386 Rmax=1.5306 33 N H Rav=1.0413 sigma=0.0326 Rmin=1.0087 Rmax=1.0739 2 N C Rav=1.3870 sigma=0.0627 Rmin=1.2899 Rmax=1.4666 21 N N Rav=1.2415 sigma=0.0000 Rmin=1.2415 Rmax=1.2415 1 Mo N Rav=1.9476 sigma=0.1319 Rmin=1.7430 Rmax=2.1589 5 selected bond angles (degree) -------------------- C8-N1-Mo2=116.91 C24-N1-Mo2=133.05 C24-N1-C8=109.35 N3-Mo2-N1=114.75 N6-Mo2-N1= 81.37 N6-Mo2-N3= 79.93 N11-Mo2-N1=122.69 N11-Mo2-N3=114.45 N11-Mo2-N6= 80.02 N90-Mo2-N1=104.16 N90-Mo2-N3= 98.18 N90-Mo2-N6=174.42 N90-Mo2-N11= 96.13 C4-N3-Mo2=119.78 C50-N3-Mo2=125.97 C50-N3-C4=113.97 C5-C4-N3=108.27 H20-C4-N3=111.59 H20-C4-C5=109.05 H21-C4-N3=110.03 H21-C4-C5=111.08 H21-C4-H20=106.85 N6-C5-C4=109.04 H22-C5-C4=108.00 H22-C5-N6=108.02 H23-C5-C4=111.52 H23-C5-N6=111.35 H23-C5-H22=108.78 C5-N6-Mo2=108.19 C7-N6-Mo2=105.97 C7-N6-C5=111.70 C9-N6-Mo2=108.83 C9-N6-C5=110.93 C9-N6-C7=111.01 C8-C7-N6=109.79 H14-C7-N6=107.81 H14-C7-C8=107.98 H15-C7-N6=111.52 H15-C7-C8=110.83 H15-C7-H14=108.78 C7-C8-N1=109.71 H12-C8-N1=110.78 H12-C8-C7=108.56 H13-C8-N1=110.25 H13-C8-C7=111.10 H13-C8-H12=106.39 C10-C9-N6=109.36 H18-C9-N6=107.89 H18-C9-C10=107.93 H19-C9-N6=111.31 H19-C9-C10=111.40 H19-C9-H18=108.82 N11-C10-C9=108.09 H16-C10-C9=108.91 H16-C10-N11=111.35 H17-C10-C9=111.19 H17-C10-N11=110.50 H17-C10-H16=106.82 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8= 77.18 N3-Mo2-N1-C24=267.94 N6-Mo2-N1-C8= 2.53 N6-Mo2-N1-C24=193.29 N11-Mo2-N1-C8=290.34 N11-Mo2-N1-C24=121.10 N90-Mo2-N1-C8=183.31 N90-Mo2-N1-C24= 14.07 C4-N3-Mo2-N1=283.94 C4-N3-Mo2-N6=359.48 C4-N3-Mo2-N11= 73.57 C4-N3-Mo2-N90=174.16 C50-N3-Mo2-N1= 97.42 C50-N3-Mo2-N6=172.95 C50-N3-Mo2-N11=247.04 C50-N3-Mo2-N90=347.64 C5-C4-N3-Mo2= 22.03 C5-C4-N3-C50=207.80 H20-C4-N3-Mo2=142.04 H20-C4-N3-C50=327.82 H21-C4-N3-Mo2=260.47 H21-C4-N3-C50= 86.24 N6-C5-C4-N3=320.26 N6-C5-C4-H20=198.67 N6-C5-C4-H21= 81.18 H22-C5-C4-N3= 77.41 H22-C5-C4-H20=315.82 H22-C5-C4-H21=198.33 H23-C5-C4-N3=196.89 H23-C5-C4-H20= 75.30 H23-C5-C4-H21=317.80 C5-N6-Mo2-N1= 95.11 C5-N6-Mo2-N3=337.92 C5-N6-Mo2-N11=220.66 C5-N6-Mo2-N90=267.30 C7-N6-Mo2-N1=335.19 C7-N6-Mo2-N3=217.99 C7-N6-Mo2-N11=100.73 C7-N6-Mo2-N90=147.38 C9-N6-Mo2-N1=215.74 C9-N6-Mo2-N3= 98.54 C9-N6-Mo2-N11=341.28 C9-N6-Mo2-N90= 27.93 Mo2-N6-C5-C4= 39.09 Mo2-N6-C5-H22=281.95 Mo2-N6-C5-H23=162.57 C7-N6-C5-C4=155.35 C7-N6-C5-H22= 38.22 C7-N6-C5-H23=278.83 C9-N6-C5-C4=279.78 C9-N6-C5-H22=162.65 C9-N6-C5-H23= 43.26 C8-C7-N6-Mo2= 41.57 C8-C7-N6-C5=283.97 C8-C7-N6-C9=159.58 H14-C7-N6-Mo2=284.17 H14-C7-N6-C5=166.56 H14-C7-N6-C9= 42.18 H15-C7-N6-Mo2=164.82 H15-C7-N6-C5= 47.21 H15-C7-N6-C9=282.82 C7-C8-N1-Mo2= 19.75 C7-C8-N1-C24=191.44 H12-C8-N1-Mo2=139.59 H12-C8-N1-C24=311.27 H13-C8-N1-Mo2=257.08 H13-C8-N1-C24= 68.77 N1-C8-C7-N6=318.65 N1-C8-C7-H14= 75.95 N1-C8-C7-H15=195.00 H12-C8-C7-N6=197.47 H12-C8-C7-H14=314.77 H12-C8-C7-H15= 73.82 H13-C8-C7-N6= 80.81 H13-C8-C7-H14=198.11 H13-C8-C7-H15=317.17 C10-C9-N6-Mo2= 36.44 C10-C9-N6-C5=155.36 C10-C9-N6-C7=280.18 H18-C9-N6-Mo2=279.29 H18-C9-N6-C5= 38.21 H18-C9-N6-C7=163.03 H19-C9-N6-Mo2=159.96 H19-C9-N6-C5=278.88 H19-C9-N6-C7= 43.70 N11-C10-C9-N6=320.37 N11-C10-C9-H18= 77.50 N11-C10-C9-H19=196.90 H16-C10-C9-N6=199.26 H16-C10-C9-H18=316.38 H16-C10-C9-H19= 75.79 H17-C10-C9-N6= 81.81 H17-C10-C9-H18=198.94 H17-C10-C9-H19=318.35 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 255 : : # atomic orbitals 254 : : # shells 146 : : # electrons 263 : : 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 -143.8595590 -0.143860E+03 0.810E-05 0.07 0.0 T 2 -143.8595590 0.211091E-08 0.165E-04 0.07 62.7 T 3 -143.8595590 -0.179986E-08 0.684E-05 0.07 151.6 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7157676 -19.4770 ... ... ... ... 126 2.0000 -0.3919095 -10.6644 127 2.0000 -0.3899619 -10.6114 128 2.0000 -0.3864966 -10.5171 129 2.0000 -0.3675556 -10.0017 130 2.0000 -0.3599123 -9.7937 131 1.9996 -0.3403284 -9.2608 132 0.7767 -0.3251958 -8.8490 (HOMO) 133 0.1941 -0.3226612 -8.7801 (LUMO) 134 0.0295 -0.3206962 -8.7266 135 -0.2766481 -7.5280 136 -0.2753209 -7.4919 137 -0.2729879 -7.4284 ... ... ... 254 1.6319507 44.4076 ------------------------------------------------------------- HL-Gap 0.0025346 Eh 0.0690 eV Fermi-level -0.3284057 Eh -8.9364 eV SCC (total) 0 d, 0 h, 0 min, 0.095 sec SCC setup ... 0 min, 0.002 sec ( 2.407%) Dispersion ... 0 min, 0.002 sec ( 2.024%) classical contributions ... 0 min, 0.000 sec ( 0.202%) integral evaluation ... 0 min, 0.011 sec ( 11.108%) iterations ... 0 min, 0.036 sec ( 37.964%) molecular gradient ... 0 min, 0.042 sec ( 44.844%) printout ... 0 min, 0.001 sec ( 1.394%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -141.700752907942 Eh :: :: total w/o Gsasa/hb -141.659428042992 Eh :: :: gradient norm 0.000298135739 Eh/a0 :: :: HOMO-LUMO gap 0.068970404213 eV :: ::.................................................:: :: SCC energy -143.859558982841 Eh :: :: -> isotropic ES 0.158473350808 Eh :: :: -> anisotropic ES 0.024712949961 Eh :: :: -> anisotropic XC 0.107778360969 Eh :: :: -> dispersion -0.153449684853 Eh :: :: -> Gsolv -0.091963743081 Eh :: :: -> Gelec -0.050638878131 Eh :: :: -> Gsasa -0.045848744822 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.149833278179 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000052 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00030 estimated CPU time 55.82 min estimated wall time 4.66 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 11.00 18.04 22.08 25.71 31.42 37.78 eigval : 44.91 47.02 55.62 60.12 62.82 72.40 eigval : 73.55 79.76 92.51 95.99 108.40 110.03 eigval : 118.23 124.85 154.17 159.28 166.92 168.90 eigval : 174.76 180.26 183.32 186.42 189.58 201.21 eigval : 209.11 226.37 232.77 238.65 248.70 250.97 eigval : 265.06 266.81 270.30 281.97 286.91 292.88 eigval : 303.07 308.40 319.19 349.35 362.42 365.63 eigval : 371.98 377.70 384.43 390.63 394.49 402.71 eigval : 423.41 427.03 431.15 434.33 436.84 438.12 eigval : 450.97 457.90 463.59 475.35 486.41 492.63 eigval : 496.39 496.77 500.12 509.80 512.46 517.23 eigval : 526.47 530.65 534.55 551.71 564.76 577.76 eigval : 585.55 594.48 599.43 620.59 626.97 636.47 eigval : 644.14 647.66 684.11 713.97 726.63 729.64 eigval : 738.45 756.54 761.58 762.61 766.34 769.33 eigval : 781.22 784.40 789.21 794.02 799.77 803.00 eigval : 805.03 856.61 860.97 861.69 865.55 866.16 eigval : 875.24 881.96 885.50 887.33 888.75 893.92 eigval : 903.14 903.72 904.07 905.11 909.82 915.50 eigval : 915.76 922.44 929.78 930.10 934.89 935.34 eigval : 953.09 958.18 976.96 981.54 1011.54 1015.01 eigval : 1028.22 1036.13 1040.33 1043.37 1051.69 1059.44 eigval : 1069.34 1073.59 1074.40 1079.05 1079.75 1081.23 eigval : 1092.25 1096.78 1107.51 1115.74 1124.80 1135.18 eigval : 1141.61 1142.50 1145.21 1147.17 1152.64 1170.99 eigval : 1175.20 1176.47 1177.86 1185.03 1186.90 1192.13 eigval : 1200.20 1205.59 1207.99 1213.28 1215.14 1216.47 eigval : 1220.02 1223.63 1227.21 1238.95 1239.33 1239.39 eigval : 1241.69 1246.57 1249.18 1263.95 1266.76 1270.64 eigval : 1271.64 1273.97 1281.62 1284.44 1288.79 1311.70 eigval : 1315.98 1318.60 1319.83 1321.18 1327.84 1331.75 eigval : 1337.28 1339.16 1341.20 1346.17 1348.40 1353.01 eigval : 1369.79 1372.05 1377.73 1381.00 1387.85 1389.32 eigval : 1418.45 1419.96 1421.72 1423.80 1425.99 1431.25 eigval : 1443.84 1447.02 1456.26 1458.65 1463.72 1465.36 eigval : 1490.40 1493.64 1498.07 1500.75 1504.14 1513.63 eigval : 1531.30 1534.18 1542.23 1567.01 1584.52 1586.68 eigval : 1592.47 1607.75 1632.84 1656.84 2144.27 2720.76 eigval : 2770.45 2791.46 2796.20 2814.65 2835.72 2838.35 eigval : 2850.09 2881.95 2889.11 2892.54 2895.15 2897.86 eigval : 2942.89 2953.16 2954.35 2962.64 2980.89 3004.40 eigval : 3024.98 3025.27 3027.38 3057.10 3058.30 3072.91 eigval : 3085.66 3087.40 3087.42 3091.25 3093.33 3094.51 eigval : 3099.99 3101.20 3101.29 3104.70 3107.40 3108.74 eigval : 3120.89 3127.94 3397.48 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7157677 -19.4770 ... ... ... ... 120 2.0000 -0.4250136 -11.5652 121 2.0000 -0.4229826 -11.5099 122 2.0000 -0.4208792 -11.4527 123 2.0000 -0.4157384 -11.3128 124 2.0000 -0.4010273 -10.9125 125 2.0000 -0.3934308 -10.7058 126 2.0000 -0.3919096 -10.6644 127 2.0000 -0.3899621 -10.6114 128 2.0000 -0.3864966 -10.5171 129 2.0000 -0.3675557 -10.0017 130 2.0000 -0.3599124 -9.7937 131 1.9996 -0.3403285 -9.2608 132 0.7766 -0.3251953 -8.8490 (HOMO) 133 0.1942 -0.3226614 -8.7801 (LUMO) 134 0.0296 -0.3206965 -8.7266 135 -0.2766483 -7.5280 136 -0.2753210 -7.4919 137 -0.2729876 -7.4284 138 -0.2604352 -7.0868 139 -0.2574426 -7.0054 140 -0.2533057 -6.8928 141 -0.2509386 -6.8284 142 -0.2353557 -6.4044 143 -0.2210270 -6.0145 ... ... ... 254 1.6319504 44.4076 ------------------------------------------------------------- HL-Gap 0.0025339 Eh 0.0690 eV Fermi-level -0.3284055 Eh -8.9364 eV # Z covCN q C6AA α(0) 1 7 N 2.674 -0.282 27.288 7.758 2 42 Mo 5.129 0.395 370.740 39.602 3 7 N 2.681 -0.256 26.655 7.668 4 6 C 3.855 0.014 20.296 6.407 5 6 C 3.857 -0.008 20.686 6.468 6 7 N 3.555 -0.107 23.329 7.174 7 6 C 3.890 -0.006 20.625 6.456 8 6 C 3.887 0.024 20.127 6.378 9 6 C 3.853 -0.008 20.689 6.469 10 6 C 3.859 0.017 20.247 6.399 11 7 N 2.679 -0.264 26.845 7.695 12 1 H 0.923 0.038 2.483 2.464 13 1 H 0.922 0.032 2.554 2.499 14 1 H 0.924 0.071 2.072 2.251 15 1 H 0.923 0.060 2.205 2.322 16 1 H 0.923 0.049 2.329 2.387 17 1 H 0.922 0.037 2.495 2.470 18 1 H 0.924 0.074 2.046 2.237 19 1 H 0.923 0.061 2.192 2.315 20 1 H 0.923 0.053 2.285 2.364 21 1 H 0.922 0.042 2.428 2.437 22 1 H 0.924 0.073 2.054 2.241 23 1 H 0.923 0.062 2.174 2.306 24 6 C 3.781 0.025 20.169 6.398 25 6 C 2.896 -0.068 29.693 8.934 26 6 C 2.898 -0.078 29.954 8.974 27 6 C 2.917 0.066 26.526 8.446 28 7 N 2.694 -0.216 25.701 7.529 29 6 C 2.844 0.144 24.858 8.171 30 7 N 1.838 -0.326 29.306 8.023 31 6 C 2.976 0.096 25.871 8.343 32 6 C 2.920 -0.053 29.326 8.881 33 6 C 2.916 -0.032 28.793 8.799 34 6 C 2.916 -0.033 28.822 8.804 35 6 C 2.917 -0.051 29.265 8.871 36 6 C 2.976 -0.019 28.467 8.752 37 6 C 3.807 -0.001 20.588 6.459 38 6 C 2.893 -0.028 28.695 8.783 39 6 C 2.897 -0.069 29.717 8.938 40 6 C 2.952 0.113 25.501 8.283 41 7 N 1.837 -0.329 29.384 8.033 42 6 C 2.890 0.176 24.231 8.070 43 7 N 1.837 -0.346 29.836 8.095 44 6 C 2.989 0.112 25.532 8.289 45 6 C 2.920 -0.054 29.352 8.884 46 6 C 2.916 -0.030 28.753 8.793 47 6 C 2.916 -0.035 28.881 8.813 48 6 C 2.915 -0.051 29.255 8.869 49 6 C 2.975 -0.029 28.708 8.789 50 6 C 3.806 -0.005 20.663 6.471 51 6 C 2.896 -0.024 28.605 8.769 52 6 C 2.898 -0.065 29.618 8.923 53 6 C 2.961 0.127 25.223 8.238 54 7 N 1.838 -0.309 28.869 7.962 55 6 C 2.901 0.180 24.151 8.058 56 7 N 1.837 -0.337 29.601 8.063 57 6 C 2.993 0.126 25.223 8.238 58 6 C 2.919 -0.055 29.362 8.886 59 6 C 2.916 -0.032 28.804 8.801 60 6 C 2.916 -0.037 28.918 8.818 61 6 C 2.915 -0.053 29.308 8.877 62 6 C 2.978 -0.020 28.506 8.758 63 1 H 0.923 0.033 2.550 2.497 64 1 H 0.922 0.034 2.533 2.489 65 1 H 0.926 0.098 1.804 2.100 66 1 H 0.925 0.050 2.322 2.383 67 1 H 0.926 0.108 1.712 2.046 68 1 H 0.926 0.051 2.313 2.378 69 1 H 0.926 0.057 2.231 2.336 70 1 H 0.926 0.056 2.242 2.342 71 1 H 0.926 0.041 2.439 2.442 72 1 H 0.923 0.042 2.429 2.437 73 1 H 0.924 0.105 1.744 2.065 74 1 H 0.925 0.058 2.220 2.330 75 1 H 0.926 0.047 2.352 2.398 76 1 H 0.925 0.003 3.008 2.712 77 1 H 0.926 0.044 2.393 2.419 78 1 H 0.926 0.056 2.245 2.343 79 1 H 0.926 0.058 2.228 2.334 80 1 H 0.926 0.045 2.384 2.415 81 1 H 0.923 0.045 2.383 2.414 82 1 H 0.924 0.103 1.758 2.073 83 1 H 0.925 0.062 2.181 2.310 84 1 H 0.925 0.052 2.294 2.369 85 1 H 0.925 0.009 2.900 2.663 86 1 H 0.926 0.041 2.432 2.439 87 1 H 0.926 0.049 2.329 2.386 88 1 H 0.926 0.055 2.258 2.350 89 1 H 0.926 0.045 2.381 2.413 90 7 N 1.838 -0.160 25.254 7.447 91 7 N 2.002 -0.372 30.492 8.190 92 1 H 0.860 0.220 1.007 1.572 93 1 H 0.964 0.316 0.661 1.270 Mol. C6AA /au·bohr⁶ : 116676.300885 Mol. C8AA /au·bohr⁸ : 3169474.360753 Mol. α(0) /au : 546.016753 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 3.278 -- 2 Mo 1.043 8 C 1.004 24 C 0.992 2 42 Mo 6.977 -- 90 N 1.861 3 N 1.080 11 N 1.066 1 N 1.043 91 N 0.523 6 N 0.374 3 7 N 3.330 -- 2 Mo 1.080 4 C 0.996 50 C 0.985 4 6 C 3.990 -- 3 N 0.996 5 C 0.988 20 H 0.959 21 H 0.945 5 6 C 3.972 -- 4 C 0.988 6 N 0.971 23 H 0.965 22 H 0.950 6 7 N 3.439 -- 7 C 0.976 9 C 0.974 5 C 0.971 2 Mo 0.374 7 6 C 3.974 -- 8 C 0.989 6 N 0.976 15 H 0.963 14 H 0.948 8 6 C 3.988 -- 1 N 1.004 7 C 0.989 12 H 0.957 13 H 0.946 9 6 C 3.972 -- 10 C 0.987 6 N 0.974 19 H 0.965 18 H 0.951 10 6 C 3.989 -- 11 N 1.001 9 C 0.987 16 H 0.961 17 H 0.947 11 7 N 3.315 -- 2 Mo 1.066 10 C 1.001 37 C 0.990 12 1 H 0.998 -- 8 C 0.957 13 1 H 0.998 -- 8 C 0.946 14 1 H 0.995 -- 7 C 0.948 15 1 H 0.995 -- 7 C 0.963 16 1 H 0.996 -- 10 C 0.961 17 1 H 0.997 -- 10 C 0.947 18 1 H 0.994 -- 9 C 0.951 19 1 H 0.995 -- 9 C 0.965 20 1 H 0.996 -- 4 C 0.959 21 1 H 0.997 -- 4 C 0.945 22 1 H 0.994 -- 5 C 0.950 23 1 H 0.995 -- 5 C 0.965 24 6 C 3.988 -- 25 C 1.021 1 N 0.992 63 H 0.954 64 H 0.933 25 6 C 3.801 -- 26 C 1.696 24 C 1.021 65 H 0.919 26 6 C 3.970 -- 25 C 1.696 27 C 1.194 66 H 0.953 27 6 C 3.735 -- 36 C 1.209 28 N 1.198 26 C 1.194 28 7 N 3.457 -- 29 C 1.284 27 C 1.198 93 H 0.699 29 6 C 3.943 -- 30 N 1.568 28 N 1.284 67 H 0.937 30 7 N 2.937 -- 29 C 1.568 31 C 1.174 31 6 C 3.937 -- 32 C 1.352 36 C 1.241 30 N 1.174 32 6 C 3.953 -- 33 C 1.459 31 C 1.352 68 H 0.968 33 6 C 3.928 -- 32 C 1.459 34 C 1.385 69 H 0.969 34 6 C 3.970 -- 35 C 1.483 33 C 1.385 70 H 0.969 35 6 C 3.919 -- 34 C 1.483 36 C 1.317 71 H 0.965 36 6 C 3.981 -- 35 C 1.317 31 C 1.241 27 C 1.209 37 6 C 3.982 -- 38 C 1.016 11 N 0.990 72 H 0.942 73 H 0.913 38 6 C 3.914 -- 39 C 1.757 37 C 1.016 74 H 0.955 39 6 C 3.982 -- 38 C 1.757 40 C 1.138 75 H 0.956 40 6 C 3.892 -- 41 N 1.362 49 C 1.201 39 C 1.138 41 7 N 3.015 -- 42 C 1.369 40 C 1.362 42 6 C 3.958 -- 43 N 1.491 41 N 1.369 76 H 0.956 43 7 N 2.975 -- 42 C 1.491 44 C 1.241 44 6 C 3.967 -- 45 C 1.293 49 C 1.246 43 N 1.241 45 6 C 3.963 -- 46 C 1.520 44 C 1.293 77 H 0.968 48 C 0.108 46 6 C 3.966 -- 45 C 1.520 47 C 1.347 78 H 0.968 47 6 C 3.971 -- 48 C 1.519 46 C 1.347 79 H 0.968 48 6 C 3.958 -- 47 C 1.519 49 C 1.305 80 H 0.962 45 C 0.108 49 6 C 3.985 -- 48 C 1.305 44 C 1.246 40 C 1.201 50 6 C 3.982 -- 51 C 1.011 3 N 0.985 81 H 0.946 82 H 0.921 51 6 C 3.940 -- 52 C 1.790 50 C 1.011 83 H 0.955 52 6 C 3.984 -- 51 C 1.790 53 C 1.109 84 H 0.955 53 6 C 3.925 -- 54 N 1.399 62 C 1.215 52 C 1.109 54 7 N 3.029 -- 53 C 1.399 55 C 1.360 55 6 C 3.961 -- 56 N 1.502 54 N 1.360 85 H 0.954 56 7 N 2.999 -- 55 C 1.502 57 C 1.254 57 6 C 3.971 -- 58 C 1.277 56 N 1.254 62 C 1.248 58 6 C 3.974 -- 59 C 1.536 57 C 1.277 86 H 0.968 61 C 0.110 59 6 C 3.977 -- 58 C 1.536 60 C 1.335 87 H 0.969 60 6 C 3.978 -- 61 C 1.533 59 C 1.335 88 H 0.969 61 6 C 3.969 -- 60 C 1.533 62 C 1.292 89 H 0.963 58 C 0.110 62 6 C 3.988 -- 61 C 1.292 57 C 1.248 53 C 1.215 63 1 H 0.997 -- 24 C 0.954 64 1 H 0.986 -- 24 C 0.933 65 1 H 0.990 -- 25 C 0.919 66 1 H 0.994 -- 26 C 0.953 67 1 H 0.987 -- 29 C 0.937 68 1 H 0.997 -- 32 C 0.968 69 1 H 0.996 -- 33 C 0.969 70 1 H 0.996 -- 34 C 0.969 71 1 H 0.998 -- 35 C 0.965 72 1 H 0.994 -- 37 C 0.942 73 1 H 0.987 -- 37 C 0.913 74 1 H 0.995 -- 38 C 0.955 75 1 H 0.997 -- 39 C 0.956 76 1 H 0.999 -- 42 C 0.956 77 1 H 0.998 -- 45 C 0.968 78 1 H 0.996 -- 46 C 0.968 79 1 H 0.996 -- 47 C 0.968 80 1 H 0.998 -- 48 C 0.962 81 1 H 0.995 -- 50 C 0.946 82 1 H 0.988 -- 50 C 0.921 83 1 H 0.995 -- 51 C 0.955 84 1 H 0.996 -- 52 C 0.955 85 1 H 0.999 -- 55 C 0.954 86 1 H 0.998 -- 58 C 0.968 87 1 H 0.997 -- 59 C 0.969 88 1 H 0.996 -- 60 C 0.969 89 1 H 0.998 -- 61 C 0.963 90 7 N 3.492 -- 2 Mo 1.861 91 N 1.477 91 7 N 3.167 -- 90 N 1.477 92 H 0.862 2 Mo 0.523 93 H 0.162 92 1 H 0.949 -- 91 N 0.862 93 1 H 0.899 -- 28 N 0.699 91 N 0.162 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 3.618 2.221 4.432 full: 4.554 2.563 5.102 18.563 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -86.743 -17.453 -7.401 19.256 62.007 94.144 q+dip: -108.607 -19.278 -1.689 28.776 77.507 110.296 full: -110.736 -15.440 -2.864 21.906 74.621 113.600 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 773.7844979 center of mass at/Å : -4.5206319 1.5103038 5.3296454 moments of inertia/u·Å² : 0.6679203E+04 0.9749284E+04 0.1205713E+05 rotational constants/cm⁻¹ : 0.2523899E-02 0.1729115E-02 0.1398146E-02 * 94 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9623178 (max) 2 42 Mo 3 7 N 1.9386434 3 7 N 4 6 C 1.4519779 4 6 C 5 6 C 1.5306040 5 6 C 6 7 N 1.4665753 6 7 N 7 6 C 1.4616398 1 7 N 8 6 C 1.4500545 7 6 C 8 6 C 1.5266362 6 7 N 9 6 C 1.4649896 9 6 C 10 6 C 1.5303477 2 42 Mo 11 7 N 1.9352748 10 6 C 11 7 N 1.4498997 8 6 C 12 1 H 1.1035401 8 6 C 13 1 H 1.1067419 7 6 C 14 1 H 1.0952648 7 6 C 15 1 H 1.1000154 10 6 C 16 1 H 1.0986298 10 6 C 17 1 H 1.1050662 9 6 C 18 1 H 1.0944985 9 6 C 19 1 H 1.0992065 4 6 C 20 1 H 1.0981541 4 6 C 21 1 H 1.1056046 5 6 C 22 1 H 1.0943996 5 6 C 23 1 H 1.0990267 1 7 N 24 6 C 1.4540778 25 6 C 26 6 C 1.3497534 26 6 C 27 6 C 1.4263937 27 6 C 28 7 N 1.3669013 28 7 N 29 6 C 1.3397865 29 6 C 30 7 N 1.2899439 30 7 N 31 6 C 1.3767694 31 6 C 32 6 C 1.3945099 32 6 C 33 6 C 1.3810926 33 6 C 34 6 C 1.3917120 34 6 C 35 6 C 1.3782194 27 6 C 36 6 C 1.4285869 31 6 C 36 6 C 1.4242127 35 6 C 36 6 C 1.4040451 11 7 N 37 6 C 1.4510493 38 6 C 39 6 C 1.3436443 40 6 C 41 7 N 1.3388638 41 7 N 42 6 C 1.3262126 42 6 C 43 7 N 1.3064571 43 7 N 44 6 C 1.3598633 44 6 C 45 6 C 1.4049724 45 6 C 46 6 C 1.3715896 46 6 C 47 6 C 1.3988529 47 6 C 48 6 C 1.3732683 40 6 C 49 6 C 1.4351911 44 6 C 49 6 C 1.4234618 48 6 C 49 6 C 1.4058631 3 7 N 50 6 C 1.4516837 51 6 C 52 6 C 1.3386172 53 6 C 54 7 N 1.3300751 54 7 N 55 6 C 1.3278527 55 6 C 56 7 N 1.3054859 56 7 N 57 6 C 1.3558784 57 6 C 58 6 C 1.4081878 58 6 C 59 6 C 1.3696777 59 6 C 60 6 C 1.4008855 60 6 C 61 6 C 1.3706740 53 6 C 62 6 C 1.4284847 57 6 C 62 6 C 1.4204975 61 6 C 62 6 C 1.4076606 24 6 C 63 1 H 1.1045673 24 6 C 64 1 H 1.1105145 25 6 C 65 1 H 1.0762353 26 6 C 66 1 H 1.0819614 29 6 C 67 1 H 1.0768775 32 6 C 68 1 H 1.0785740 33 6 C 69 1 H 1.0789004 34 6 C 70 1 H 1.0793231 35 6 C 71 1 H 1.0784799 37 6 C 72 1 H 1.1019996 37 6 C 73 1 H 1.0926632 38 6 C 74 1 H 1.0847347 39 6 C 75 1 H 1.0806451 42 6 C 76 1 H 1.0858446 45 6 C 77 1 H 1.0786706 46 6 C 78 1 H 1.0791582 47 6 C 79 1 H 1.0794050 48 6 C 80 1 H 1.0785805 50 6 C 81 1 H 1.1007574 50 6 C 82 1 H 1.0916241 51 6 C 83 1 H 1.0845684 52 6 C 84 1 H 1.0819754 55 6 C 85 1 H 1.0846124 58 6 C 86 1 H 1.0789920 59 6 C 87 1 H 1.0797107 60 6 C 88 1 H 1.0792940 61 6 C 89 1 H 1.0785106 2 42 Mo 90 7 N 1.7430306 90 7 N 91 7 N 1.2414863 91 7 N 92 1 H 1.0087221 (min) * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 39 1.0894187 1.1105145 1.0762353 6 C 6 C 28 1.4095586 1.5306040 1.3386172 1 H 7 N 1 1.0087221 1.0087221 1.0087221 6 C 7 N 21 1.3869542 1.4665753 1.2899439 7 N 7 N 1 1.2414863 1.2414863 1.2414863 7 N 42 Mo 4 1.8948166 1.9623178 1.7430306 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 11.00 18.04 22.08 25.71 31.42 37.78 eigval : 44.91 47.02 55.62 60.12 62.82 72.40 eigval : 73.55 79.76 92.51 95.99 108.40 110.03 eigval : 118.23 124.85 154.17 159.28 166.92 168.90 eigval : 174.76 180.26 183.32 186.42 189.58 201.21 eigval : 209.11 226.37 232.77 238.65 248.70 250.97 eigval : 265.06 266.81 270.30 281.97 286.91 292.88 eigval : 303.07 308.40 319.19 349.35 362.42 365.63 eigval : 371.98 377.70 384.43 390.63 394.49 402.71 eigval : 423.41 427.03 431.15 434.33 436.84 438.12 eigval : 450.97 457.90 463.59 475.35 486.41 492.63 eigval : 496.39 496.77 500.12 509.80 512.46 517.23 eigval : 526.47 530.65 534.55 551.71 564.76 577.76 eigval : 585.55 594.48 599.43 620.59 626.97 636.47 eigval : 644.14 647.66 684.11 713.97 726.63 729.64 eigval : 738.45 756.54 761.58 762.61 766.34 769.33 eigval : 781.22 784.40 789.21 794.02 799.77 803.00 eigval : 805.03 856.61 860.97 861.69 865.55 866.16 eigval : 875.24 881.96 885.50 887.33 888.75 893.92 eigval : 903.14 903.72 904.07 905.11 909.82 915.50 eigval : 915.76 922.44 929.78 930.10 934.89 935.34 eigval : 953.09 958.18 976.96 981.54 1011.54 1015.01 eigval : 1028.22 1036.13 1040.33 1043.37 1051.69 1059.44 eigval : 1069.34 1073.59 1074.40 1079.05 1079.75 1081.23 eigval : 1092.25 1096.78 1107.51 1115.74 1124.80 1135.18 eigval : 1141.61 1142.50 1145.21 1147.17 1152.64 1170.99 eigval : 1175.20 1176.47 1177.86 1185.03 1186.90 1192.13 eigval : 1200.20 1205.59 1207.99 1213.28 1215.14 1216.47 eigval : 1220.02 1223.63 1227.21 1238.95 1239.33 1239.39 eigval : 1241.69 1246.57 1249.18 1263.95 1266.76 1270.64 eigval : 1271.64 1273.97 1281.62 1284.44 1288.79 1311.70 eigval : 1315.98 1318.60 1319.83 1321.18 1327.84 1331.75 eigval : 1337.28 1339.16 1341.20 1346.17 1348.40 1353.01 eigval : 1369.79 1372.05 1377.73 1381.00 1387.85 1389.32 eigval : 1418.45 1419.96 1421.72 1423.80 1425.99 1431.25 eigval : 1443.84 1447.02 1456.26 1458.65 1463.72 1465.36 eigval : 1490.40 1493.64 1498.07 1500.75 1504.14 1513.63 eigval : 1531.30 1534.18 1542.23 1567.01 1584.52 1586.68 eigval : 1592.47 1607.75 1632.84 1656.84 2144.27 2720.76 eigval : 2770.45 2791.46 2796.20 2814.65 2835.72 2838.35 eigval : 2850.09 2881.95 2889.11 2892.54 2895.15 2897.86 eigval : 2942.89 2953.16 2954.35 2962.64 2980.89 3004.40 eigval : 3024.98 3025.27 3027.38 3057.10 3058.30 3072.91 eigval : 3085.66 3087.40 3087.42 3091.25 3093.33 3094.51 eigval : 3099.99 3101.20 3101.29 3104.70 3107.40 3108.74 eigval : 3120.89 3127.94 3397.48 reduced masses (amu) 1: 18.15 2: 18.87 3: 14.63 4: 16.53 5: 21.12 6: 22.97 7: 13.51 8: 12.59 9: 12.79 10: 11.34 11: 11.68 12: 15.34 13: 12.32 14: 10.88 15: 16.74 16: 13.00 17: 11.54 18: 12.69 19: 13.92 20: 14.83 21: 12.81 22: 15.45 23: 16.71 24: 13.91 25: 18.14 26: 18.11 27: 15.81 28: 12.72 29: 11.21 30: 15.59 31: 11.28 32: 12.62 33: 10.61 34: 13.05 35: 15.66 36: 12.51 37: 14.13 38: 11.25 39: 10.97 40: 11.49 41: 13.79 42: 14.90 43: 14.56 44: 19.74 45: 13.29 46: 18.24 47: 12.71 48: 13.20 49: 11.96 50: 17.41 51: 16.75 52: 9.95 53: 10.08 54: 10.36 55: 9.62 56: 9.68 57: 9.44 58: 12.18 59: 12.73 60: 10.55 61: 10.09 62: 9.93 63: 11.09 64: 10.29 65: 9.99 66: 10.42 67: 11.22 68: 11.90 69: 10.82 70: 17.21 71: 13.59 72: 15.09 73: 12.63 74: 12.85 75: 11.87 76: 17.28 77: 15.49 78: 12.64 79: 11.49 80: 11.45 81: 10.56 82: 10.30 83: 10.91 84: 10.20 85: 10.89 86: 10.12 87: 10.47 88: 10.65 89: 10.85 90: 10.99 91: 10.31 92: 10.23 93: 34.66 94: 9.43 95: 8.04 96: 9.17 97: 9.30 98: 7.56 99: 5.97 100: 4.11 101: 7.59 102: 8.60 103: 10.57 104: 8.84 105: 9.99 106: 8.09 107: 8.23 108: 11.40 109: 11.23 110: 3.58 111: 5.73 112: 3.70 113: 5.50 114: 4.06 115: 10.91 116: 4.05 117: 9.85 118: 3.84 119: 11.07 120: 5.62 121: 3.98 122: 4.13 123: 3.92 124: 3.85 125: 4.03 126: 3.47 127: 7.83 128: 3.39 129: 5.50 130: 4.82 131: 3.00 132: 4.99 133: 7.04 134: 3.93 135: 8.41 136: 8.49 137: 9.09 138: 9.27 139: 9.11 140: 8.90 141: 8.92 142: 7.62 143: 7.67 144: 7.43 145: 9.66 146: 7.26 147: 7.66 148: 6.61 149: 8.03 150: 8.91 151: 7.75 152: 6.91 153: 8.48 154: 8.27 155: 8.40 156: 6.50 157: 8.28 158: 5.13 159: 7.32 160: 5.19 161: 7.30 162: 3.32 163: 3.47 164: 2.57 165: 2.62 166: 6.50 167: 5.27 168: 5.14 169: 5.84 170: 7.35 171: 7.44 172: 6.17 173: 5.78 174: 4.43 175: 5.05 176: 4.54 177: 4.66 178: 5.17 179: 4.50 180: 4.80 181: 4.75 182: 4.95 183: 4.03 184: 4.56 185: 4.71 186: 4.82 187: 7.18 188: 5.09 189: 5.80 190: 7.52 191: 5.46 192: 4.96 193: 6.60 194: 6.40 195: 6.77 196: 8.89 197: 7.75 198: 8.67 199: 5.00 200: 7.46 201: 7.83 202: 8.17 203: 5.06 204: 6.15 205: 6.83 206: 10.40 207: 9.09 208: 9.17 209: 8.61 210: 7.40 211: 5.28 212: 5.67 213: 5.12 214: 9.50 215: 9.08 216: 9.48 217: 7.75 218: 4.45 219: 2.07 220: 3.14 221: 2.28 222: 10.57 223: 1.91 224: 1.92 225: 11.40 226: 1.94 227: 11.01 228: 11.36 229: 11.55 230: 11.48 231: 11.65 232: 11.49 233: 11.47 234: 11.55 235: 11.45 236: 11.60 237: 11.67 238: 13.51 239: 3.05 240: 1.79 241: 1.86 242: 1.78 243: 1.78 244: 1.58 245: 1.71 246: 1.53 247: 1.71 248: 1.74 249: 1.73 250: 1.72 251: 1.64 252: 1.64 253: 1.71 254: 1.72 255: 1.72 256: 1.70 257: 1.72 258: 1.76 259: 1.77 260: 1.79 261: 1.79 262: 1.83 263: 1.80 264: 1.82 265: 1.76 266: 1.76 267: 1.76 268: 1.80 269: 1.80 270: 1.81 271: 1.86 272: 1.87 273: 1.86 274: 1.90 275: 1.89 276: 1.89 277: 1.82 278: 1.81 279: 1.79 IR intensities (km·mol⁻¹) 1: 3.83 2: 23.30 3: 9.70 4: 8.30 5: 0.91 6: 6.58 7: 11.54 8: 1.08 9: 3.64 10: 2.69 11: 1.06 12: 3.08 13: 10.42 14: 7.69 15: 2.38 16: 31.39 17: 1.97 18: 25.73 19: 0.41 20: 1.22 21: 5.78 22: 17.78 23: 7.77 24: 71.33 25: 0.39 26: 6.98 27: 60.02 28: 3.86 29: 56.65 30: 8.20 31: 1.75 32: 20.00 33: 11.11 34: 0.40 35: 16.76 36: 17.98 37: 1.78 38: 43.04 39: 3.55 40: 12.98 41: 32.49 42: 8.86 43: 28.54 44: 59.86 45: 21.38 46: 4.69 47: 23.47 48: 18.17 49: 47.77 50: 34.24 51: 32.41 52:237.17 53: 15.10 54: 32.30 55: 30.73 56: 13.95 57: 15.77 58: 9.52 59: 11.73 60: 45.84 61: 40.33 62: 43.29 63: 63.40 64: 26.70 65: 32.95 66: 3.46 67: 20.77 68: 11.33 69: 21.93 70: 55.58 71: 23.65 72: 39.67 73: 39.17 74: 12.82 75: 51.10 76: 22.71 77: 19.75 78: 67.79 79: 16.74 80: 26.27 81: 9.47 82: 65.39 83: 13.85 84: 8.10 85: 24.70 86: 21.77 87: 5.76 88: 35.26 89: 70.32 90: 1.76 91: 34.23 92: 20.96 93:152.71 94: 53.51 95: 24.40 96: 91.19 97: 3.32 98: 28.75 99: 81.93 100: 20.79 101: 43.59 102: 24.69 103: 42.23 104: 38.27 105: 71.17 106: 8.43 107: 38.00 108: 9.49 109: 1.77 110: 0.61 111: 18.44 112: 8.45 113:229.46 114: 3.04 115:136.47 116: 3.40 117:151.70 118: 3.70 119: 28.91 120: 23.28 121: 4.46 122: 15.51 123: 23.28 124: 30.88 125: 10.58 126: 11.02 127:139.24 128: 18.53 129: 25.43 130: 88.92 131: 17.16 132:112.38 133: 74.38 134: 13.13 135:113.65 136: 7.04 137: 78.40 138: 64.97 139: 19.34 140: 16.02 141: 62.66 142:238.61 143: 7.66 144: 90.54 145:120.86 146: 3.98 147: 58.34 148: 19.01 149: 68.18 150: 7.54 151:212.55 152: 82.70 153: 20.48 154:120.44 155: 97.23 156:147.09 157:135.10 158:201.62 159: 3.94 160:151.38 161: 70.43 162: 14.93 163: 78.68 164: 17.60 165: 12.38 166:184.90 167:272.48 168: 18.75 169: 25.91 170: 29.20 171: 49.09 172: 29.41 173: 43.65 174:328.91 175: 69.84 176:103.89 177:125.99 178: 15.13 179:143.67 180:262.32 181: 99.59 182:280.94 183:105.31 184: 27.04 185: 3.82 186: 1.59 187: 65.56 188: 90.25 189:633.86 190: 53.95 191:113.92 192:156.01 193:****** 194: 43.34 195:380.76 196:197.05 197: 19.52 198:635.67 199:112.58 200:557.96 201:128.33 202: 24.57 203: 83.38 204:212.60 205: 25.88 206: 43.92 207:179.90 208:143.48 209: 25.95 210: 39.26 211:744.46 212:275.79 213: 23.66 214:105.18 215:269.17 216:142.60 217:563.48 218:119.58 219: 19.41 220: 78.26 221: 17.85 222: 76.38 223: 86.93 224:105.04 225:362.52 226: 52.10 227:183.55 228: 58.41 229:517.97 230:267.95 231:446.75 232:239.43 233:101.79 234:211.81 235: 25.60 236: 61.71 237: 17.79 238:****** 239:823.34 240: 37.28 241:325.30 242:124.24 243:428.31 244:193.70 245: 28.34 246:193.29 247:232.01 248:126.84 249:****** 250:140.11 251:585.93 252:402.10 253:178.44 254: 16.21 255: 9.25 256:279.85 257: 20.00 258: 89.69 259:268.12 260: 79.71 261: 35.15 262: 55.30 263: 27.21 264: 41.84 265: 20.35 266: 7.81 267: 10.54 268: 10.19 269: 25.32 270: 22.15 271: 48.52 272:134.75 273: 60.39 274: 16.36 275:132.45 276: 75.51 277: 32.75 278:224.30 279: 23.11 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo ................................................... : SETUP : :.................................................: : # frequencies 273 : : # 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 11.00 -2.33195 ( 0.23%) -1.50501 ( 99.77%) -1.50694 2 18.04 -2.03895 ( 1.67%) -1.35847 ( 98.33%) -1.36982 3 22.08 -1.91936 ( 3.66%) -1.29863 ( 96.34%) -1.32138 4 25.71 -1.82931 ( 6.53%) -1.25356 ( 93.47%) -1.29119 5 31.42 -1.71072 ( 13.49%) -1.19418 ( 86.51%) -1.26385 6 37.78 -1.60167 ( 24.59%) -1.13953 ( 75.41%) -1.25317 7 44.91 -1.49961 ( 39.43%) -1.08833 ( 60.57%) -1.25050 8 47.02 -1.47248 ( 43.90%) -1.07471 ( 56.10%) -1.24932 9 55.62 -1.37353 ( 60.49%) -1.02499 ( 39.51%) -1.23583 10 60.12 -1.32771 ( 67.64%) -1.00193 ( 32.36%) -1.22230 11 62.82 -1.30194 ( 71.36%) -0.98895 ( 28.64%) -1.21228 12 72.40 -1.21851 ( 81.47%) -0.94686 ( 18.53%) -1.16818 13 73.55 -1.20926 ( 82.40%) -0.94219 ( 17.60%) -1.16227 14 79.76 -1.16183 ( 86.62%) -0.91821 ( 13.38%) -1.12924 15 92.51 -1.07523 ( 92.14%) -0.87428 ( 7.86%) -1.05943 16 95.99 -1.05373 ( 93.14%) -0.86334 ( 6.86%) -1.04067 17 108.40 -0.98313 ( 95.67%) -0.82732 ( 4.33%) -0.97638 18 110.03 -0.97446 ( 95.91%) -0.82289 ( 4.09%) -0.96826 19 118.23 -0.93296 ( 96.90%) -0.80161 ( 3.10%) -0.92888 20 124.85 -0.90157 ( 97.49%) -0.78546 ( 2.51%) -0.89866 21 154.17 -0.78119 ( 98.91%) -0.72297 ( 1.09%) -0.78055 22 159.28 -0.76276 ( 99.04%) -0.71331 ( 0.96%) -0.76229 23 166.92 -0.73641 ( 99.20%) -0.69944 ( 0.80%) -0.73611 24 168.90 -0.72978 ( 99.24%) -0.69594 ( 0.76%) -0.72952 25 174.76 -0.71068 ( 99.33%) -0.68583 ( 0.67%) -0.71052 26 180.26 -0.69342 ( 99.41%) -0.67666 ( 0.59%) -0.69332 27 183.32 -0.68406 ( 99.45%) -0.67167 ( 0.55%) -0.68399 28 186.42 -0.67474 ( 99.49%) -0.66669 ( 0.51%) -0.67470 29 189.58 -0.66545 ( 99.52%) -0.66172 ( 0.48%) -0.66543 30 201.21 -0.63267 ( 99.62%) -0.64408 ( 0.38%) -0.63272 31 209.11 -0.61164 ( 99.67%) -0.63268 ( 0.33%) -0.61171 32 226.37 -0.56874 ( 99.76%) -0.60918 ( 0.24%) -0.56884 33 232.77 -0.55380 ( 99.79%) -0.60092 ( 0.21%) -0.55390 34 238.65 -0.54052 ( 99.81%) -0.59353 ( 0.19%) -0.54062 35 248.70 -0.51872 ( 99.84%) -0.58131 ( 0.16%) -0.51882 36 250.97 -0.51393 ( 99.84%) -0.57861 ( 0.16%) -0.51403 37 265.06 -0.48545 ( 99.87%) -0.56244 ( 0.13%) -0.48555 38 266.81 -0.48205 ( 99.88%) -0.56049 ( 0.12%) -0.48214 39 270.30 -0.47533 ( 99.88%) -0.55663 ( 0.12%) -0.47543 40 281.97 -0.45369 ( 99.90%) -0.54411 ( 0.10%) -0.45378 41 286.91 -0.44488 ( 99.91%) -0.53898 ( 0.09%) -0.44497 42 292.88 -0.43448 ( 99.92%) -0.53287 ( 0.08%) -0.43456 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.101E+21 27183.672 170.779 167.930 ROT 0.677E+08 888.752 2.981 38.812 INT 0.686E+28 28072.424 173.760 206.742 TR 0.208E+29 1481.254 4.968 45.796 TOT 29553.6780 178.7285 252.5382 1056.6197 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.470968E-01 0.772028E+00 0.119989E+00 0.652039E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -141.048713912407 Eh :: ::.................................................:: :: total energy -141.700752908864 Eh :: :: zero point energy 0.724931245784 Eh :: :: G(RRHO) w/o ZPVE -0.072892249327 Eh :: :: G(RRHO) contrib. 0.652038996457 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -141.700752908864 Eh | | TOTAL ENTHALPY -140.928724879301 Eh | | TOTAL FREE ENERGY -141.048713912407 Eh | | GRADIENT NORM 0.000300076895 Eh/α | | HOMO-LUMO GAP 0.068951057625 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:35:04.186 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 31.907 sec * cpu-time: 0 d, 0 h, 6 min, 14.535 sec * ratio c/w: 11.738 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.285 sec * cpu-time: 0 d, 0 h, 0 min, 3.375 sec * ratio c/w: 11.846 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 8.128 sec * cpu-time: 0 d, 0 h, 1 min, 37.463 sec * ratio c/w: 11.991 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 23.184 sec * cpu-time: 0 d, 0 h, 4 min, 31.146 sec * ratio c/w: 11.696 speedup