----------------------------------------------------------- | ===================== | | 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 12:35:05.494 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 1 --ohess -- orca.xyz hostname : node069 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 271 : : # atomic orbitals 270 : : # shells 156 : : # electrons 287 : : 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 -158.3880278 -0.158388E+03 0.571E+00 0.18 0.0 T 2 -157.7729423 0.615086E+00 0.546E+00 0.18 1.0 T 3 -159.9292034 -0.215626E+01 0.266E+00 0.07 1.0 T 4 -159.9489324 -0.197291E-01 0.192E+00 0.52 1.0 T 5 -159.9719826 -0.230502E-01 0.517E-01 0.37 1.0 T 6 -159.9710769 0.905741E-03 0.564E-01 0.07 1.0 T 7 -159.9790413 -0.796445E-02 0.171E-01 0.33 1.0 T 8 -159.9812866 -0.224530E-02 0.863E-02 0.15 1.0 T 9 -159.9811666 0.120027E-03 0.621E-02 0.12 1.0 T 10 -159.9812900 -0.123470E-03 0.410E-02 0.15 1.0 T 11 -159.9813165 -0.264982E-04 0.180E-02 0.13 1.0 T 12 -159.9813452 -0.286822E-04 0.109E-02 0.15 1.0 T 13 -159.9813601 -0.148826E-04 0.330E-03 0.14 3.0 T 14 -159.9813602 -0.138274E-06 0.234E-03 0.14 4.3 T 15 -159.9813601 0.145343E-06 0.144E-03 0.14 7.0 T 16 -159.9813603 -0.158990E-06 0.557E-04 0.14 18.0 T 17 -159.9813603 -0.202196E-07 0.376E-04 0.14 26.6 T *** convergence criteria satisfied after 17 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7880742 -21.4446 ... ... ... ... 138 2.0000 -0.4216050 -11.4725 139 2.0000 -0.4182506 -11.3812 140 2.0000 -0.4131230 -11.2417 141 2.0000 -0.4125329 -11.2256 142 2.0000 -0.4000021 -10.8846 143 2.0000 -0.3978395 -10.8258 144 0.9384 -0.3538673 -9.6292 (HOMO) 145 0.0616 -0.3486919 -9.4884 (LUMO) 146 0.0000 -0.3418171 -9.3013 147 -0.3152977 -8.5797 148 -0.3133423 -8.5265 149 -0.3118317 -8.4854 ... ... ... 270 1.5247994 41.4919 ------------------------------------------------------------- HL-Gap 0.0051754 Eh 0.1408 eV Fermi-level -0.3635444 Eh -9.8925 eV SCC (total) 0 d, 0 h, 0 min, 0.199 sec SCC setup ... 0 min, 0.002 sec ( 1.053%) Dispersion ... 0 min, 0.002 sec ( 0.901%) classical contributions ... 0 min, 0.000 sec ( 0.083%) integral evaluation ... 0 min, 0.010 sec ( 5.030%) iterations ... 0 min, 0.151 sec ( 75.936%) molecular gradient ... 0 min, 0.033 sec ( 16.491%) printout ... 0 min, 0.001 sec ( 0.488%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -158.061565252248 Eh :: :: total w/o Gsasa/hb -158.016284676889 Eh :: :: gradient norm 0.102165521811 Eh/a0 :: :: HOMO-LUMO gap 0.140829062199 eV :: ::.................................................:: :: SCC energy -159.981360282876 Eh :: :: -> isotropic ES 0.237289661037 Eh :: :: -> anisotropic ES 0.000055404221 Eh :: :: -> anisotropic XC 0.113095313406 Eh :: :: -> dispersion -0.145275431353 Eh :: :: -> Gsolv -0.094160554346 Eh :: :: -> Gelec -0.048879978987 Eh :: :: -> Gsasa -0.049804455231 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.911765704683 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000006 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 300 : : ANC micro-cycles 20 : : degrees of freedom 294 : :.................................................: : 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 9.9844760812664284E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010106 0.010138 0.010225 0.010257 0.010488 0.010583 0.010628 0.010710 0.010811 0.010926 0.011309 Highest eigenvalues 2.161473 2.165042 2.179426 2.204908 2.207508 2.210144 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -159.9813603 -0.159981E+03 0.181E-04 0.14 0.0 T 2 -159.9813603 0.222348E-07 0.421E-04 0.14 23.7 T 3 -159.9813603 -0.226425E-07 0.122E-04 0.14 82.2 T SCC iter. ... 0 min, 0.026 sec gradient ... 0 min, 0.032 sec * total energy : -158.0615653 Eh change -0.4291309E-08 Eh gradient norm : 0.1021695 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3438301 α lambda -0.2108379E-01 maximum displ.: 0.1270446 α in ANC's #66, #61, #184, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -160.0820755 -0.160082E+03 0.207E-01 0.17 0.0 T 2 -160.0730178 0.905772E-02 0.430E-01 0.08 1.0 T 3 -160.0824303 -0.941252E-02 0.107E-01 0.23 1.0 T 4 -160.0825268 -0.964964E-04 0.956E-02 0.11 1.0 T 5 -160.0830372 -0.510407E-03 0.589E-02 0.18 1.0 T 6 -160.0833948 -0.357575E-03 0.229E-02 0.16 1.0 T 7 -160.0834324 -0.376315E-04 0.829E-03 0.15 1.2 T 8 -160.0834353 -0.288596E-05 0.462E-03 0.15 2.2 T 9 -160.0834350 0.248967E-06 0.291E-03 0.15 3.4 T 10 -160.0834354 -0.354739E-06 0.108E-03 0.15 9.2 T 11 -160.0834354 -0.463721E-07 0.565E-04 0.15 17.7 T 12 -160.0834354 -0.328288E-08 0.269E-04 0.15 37.2 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.032 sec * total energy : -158.0762041 Eh change -0.1463888E-01 Eh gradient norm : 0.0396635 Eh/α predicted -0.1178963E-01 ( -19.46%) displ. norm : 0.3558405 α lambda -0.6827977E-02 maximum displ.: 0.1547426 α in ANC's #66, #57, #36, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -160.1382508 -0.160138E+03 0.162E-01 0.17 0.0 T 2 -160.1347479 0.350292E-02 0.325E-01 0.11 1.0 T 3 -160.1388036 -0.405570E-02 0.706E-02 0.19 1.0 T 4 -160.1376595 0.114410E-02 0.996E-02 0.11 1.0 T 5 -160.1388119 -0.115241E-02 0.558E-02 0.19 1.0 T 6 -160.1391071 -0.295249E-03 0.180E-02 0.16 1.0 T 7 -160.1391300 -0.228909E-04 0.826E-03 0.15 1.2 T 8 -160.1391336 -0.363062E-05 0.430E-03 0.15 2.3 T 9 -160.1391335 0.106637E-06 0.250E-03 0.15 4.0 T 10 -160.1391337 -0.186473E-06 0.109E-03 0.15 9.2 T 11 -160.1391338 -0.101821E-06 0.579E-04 0.15 17.3 T 12 -160.1391338 -0.160154E-07 0.171E-04 0.15 58.4 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.032 sec * total energy : -158.0801593 Eh change -0.3955141E-02 Eh gradient norm : 0.0118088 Eh/α predicted -0.3848261E-02 ( -2.70%) displ. norm : 0.2805120 α lambda -0.1445150E-02 maximum displ.: 0.0845841 α in ANC's #12, #15, #66, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -160.1455165 -0.160146E+03 0.981E-02 0.16 0.0 T 2 -160.1445031 0.101342E-02 0.171E-01 0.13 1.0 T 3 -160.1457430 -0.123989E-02 0.478E-02 0.17 1.0 T 4 -160.1455263 0.216738E-03 0.519E-02 0.13 1.0 T 5 -160.1455936 -0.673133E-04 0.400E-02 0.18 1.0 T 6 -160.1458170 -0.223438E-03 0.105E-02 0.16 1.0 T 7 -160.1458211 -0.407564E-05 0.366E-03 0.16 2.7 T 8 -160.1458218 -0.688328E-06 0.291E-03 0.15 3.4 T 9 -160.1458218 0.285763E-07 0.120E-03 0.15 8.3 T 10 -160.1458219 -0.893149E-07 0.569E-04 0.15 17.6 T 11 -160.1458219 -0.542499E-08 0.392E-04 0.15 25.5 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.033 sec * total energy : -158.0807506 Eh change -0.5912808E-03 Eh gradient norm : 0.0134070 Eh/α predicted -0.7794890E-03 ( 31.83%) displ. norm : 0.3257313 α lambda -0.1410686E-02 maximum displ.: 0.1261392 α in ANC's #12, #39, #16, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -160.1435402 -0.160144E+03 0.991E-02 0.15 0.0 T 2 -160.1432092 0.330923E-03 0.123E-01 0.18 1.0 T 3 -160.1436115 -0.402248E-03 0.554E-02 0.14 1.0 T 4 -160.1435909 0.206413E-04 0.467E-02 0.17 1.0 T 5 -160.1435428 0.480492E-04 0.314E-02 0.14 1.0 T 6 -160.1436824 -0.139555E-03 0.142E-02 0.16 1.0 T 7 -160.1436987 -0.163647E-04 0.252E-03 0.15 4.0 T 8 -160.1436990 -0.306220E-06 0.189E-03 0.15 5.3 T 9 -160.1436990 -0.566152E-08 0.877E-04 0.15 11.4 T 10 -160.1436991 -0.379974E-07 0.411E-04 0.15 24.4 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.033 sec * total energy : -158.0814415 Eh change -0.6909085E-03 Eh gradient norm : 0.0088763 Eh/α predicted -0.7801833E-03 ( 12.92%) displ. norm : 0.1915983 α lambda -0.4737239E-03 maximum displ.: 0.0982514 α in ANC's #12, #11, #9, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -160.1395213 -0.160140E+03 0.321E-02 0.15 0.0 T 2 -160.1394580 0.633589E-04 0.319E-02 0.17 1.0 T 3 -160.1394328 0.252021E-04 0.277E-02 0.14 1.0 T 4 -160.1394751 -0.422986E-04 0.236E-02 0.17 1.0 T 5 -160.1395324 -0.573500E-04 0.416E-03 0.16 2.4 T 6 -160.1395334 -0.933787E-06 0.178E-03 0.15 5.6 T 7 -160.1395335 -0.170453E-06 0.103E-03 0.15 9.7 T 8 -160.1395335 -0.123634E-07 0.463E-04 0.15 21.6 T 9 -160.1395335 -0.669115E-08 0.304E-04 0.15 32.8 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.033 sec * total energy : -158.0818302 Eh change -0.3887357E-03 Eh gradient norm : 0.0052928 Eh/α predicted -0.2455580E-03 ( -36.83%) displ. norm : 0.4572019 α lambda -0.7684298E-03 maximum displ.: 0.2326131 α in ANC's #12, #11, #9, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -160.1353310 -0.160135E+03 0.694E-02 0.15 0.0 T 2 -160.1351509 0.180153E-03 0.643E-02 0.18 1.0 T 3 -160.1349621 0.188765E-03 0.613E-02 0.13 1.0 T 4 -160.1351156 -0.153554E-03 0.494E-02 0.19 1.0 T 5 -160.1353730 -0.257368E-03 0.150E-02 0.16 1.0 T 6 -160.1353694 0.364731E-05 0.775E-03 0.16 1.3 T 7 -160.1353763 -0.690361E-05 0.238E-03 0.16 4.2 T 8 -160.1353768 -0.483902E-06 0.105E-03 0.16 9.5 T 9 -160.1353767 0.117870E-07 0.840E-04 0.16 11.9 T 10 -160.1353768 -0.434952E-07 0.321E-04 0.16 31.1 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.033 sec * total energy : -158.0823844 Eh change -0.5542203E-03 Eh gradient norm : 0.0058577 Eh/α predicted -0.4645307E-03 ( -16.18%) displ. norm : 0.4207950 α lambda -0.4328942E-03 maximum displ.: 0.2170297 α in ANC's #12, #11, #9, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -160.1355836 -0.160136E+03 0.559E-02 0.16 0.0 T 2 -160.1355316 0.519750E-04 0.462E-02 0.17 1.0 T 3 -160.1353665 0.165166E-03 0.513E-02 0.14 1.0 T 4 -160.1354106 -0.441782E-04 0.401E-02 0.18 1.0 T 5 -160.1355995 -0.188827E-03 0.748E-03 0.16 1.3 T 6 -160.1355978 0.164324E-05 0.540E-03 0.16 1.9 T 7 -160.1356005 -0.268634E-05 0.126E-03 0.16 7.9 T 8 -160.1356006 -0.650682E-07 0.826E-04 0.16 12.1 T 9 -160.1356006 -0.259732E-08 0.647E-04 0.16 15.5 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.033 sec * total energy : -158.0827274 Eh change -0.3429714E-03 Eh gradient norm : 0.0068190 Eh/α predicted -0.2547773E-03 ( -25.71%) displ. norm : 0.4267892 α lambda -0.4101210E-03 maximum displ.: 0.2174584 α in ANC's #12, #11, #9, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -160.1382238 -0.160138E+03 0.525E-02 0.16 0.0 T 2 -160.1382187 0.516270E-05 0.366E-02 0.17 1.0 T 3 -160.1381128 0.105890E-03 0.468E-02 0.15 1.0 T 4 -160.1381304 -0.176578E-04 0.265E-02 0.18 1.0 T 5 -160.1382287 -0.982857E-04 0.424E-03 0.16 2.4 T 6 -160.1382305 -0.180590E-05 0.198E-03 0.16 5.0 T 7 -160.1382309 -0.335632E-06 0.123E-03 0.16 8.2 T 8 -160.1382309 0.607201E-08 0.576E-04 0.16 17.4 T 9 -160.1382309 -0.164424E-07 0.263E-04 0.16 38.0 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.033 sec * total energy : -158.0830587 Eh change -0.3312560E-03 Eh gradient norm : 0.0052191 Eh/α predicted -0.2424122E-03 ( -26.82%) displ. norm : 0.4504837 α lambda -0.3811400E-03 maximum displ.: 0.2217592 α in ANC's #12, #11, #9, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -160.1408976 -0.160141E+03 0.549E-02 0.17 0.0 T 2 -160.1408934 0.420900E-05 0.392E-02 0.16 1.0 T 3 -160.1408564 0.370054E-04 0.438E-02 0.18 1.0 T 4 -160.1408480 0.843816E-05 0.198E-02 0.16 1.0 T 5 -160.1408929 -0.449092E-04 0.880E-03 0.17 1.1 T 6 -160.1409049 -0.119817E-04 0.222E-03 0.17 4.5 T 7 -160.1409049 0.375709E-08 0.112E-03 0.17 8.9 T 8 -160.1409049 -0.268678E-07 0.508E-04 0.17 19.7 T 9 -160.1409049 -0.122964E-07 0.398E-04 0.17 25.1 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.033 sec * total energy : -158.0833470 Eh change -0.2883590E-03 Eh gradient norm : 0.0031374 Eh/α predicted -0.2292452E-03 ( -20.50%) displ. norm : 0.3867193 α lambda -0.2350163E-03 maximum displ.: 0.1914376 α in ANC's #11, #12, #9, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -160.1415904 -0.160142E+03 0.485E-02 0.17 0.0 T 2 -160.1415847 0.572690E-05 0.378E-02 0.17 1.0 T 3 -160.1415733 0.113806E-04 0.353E-02 0.18 1.0 T 4 -160.1415574 0.158678E-04 0.173E-02 0.16 1.0 T 5 -160.1415908 -0.333580E-04 0.600E-03 0.18 1.7 T 6 -160.1415961 -0.533686E-05 0.226E-03 0.17 4.4 T 7 -160.1415962 -0.438341E-07 0.926E-04 0.17 10.8 T 8 -160.1415962 -0.298459E-07 0.475E-04 0.17 21.0 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.033 sec * total energy : -158.0835219 Eh change -0.1749042E-03 Eh gradient norm : 0.0032321 Eh/α predicted -0.1350835E-03 ( -22.77%) displ. norm : 0.3123042 α lambda -0.1442793E-03 maximum displ.: 0.1625886 α in ANC's #11, #9, #12, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -160.1413380 -0.160141E+03 0.412E-02 0.17 0.0 T 2 -160.1413373 0.767191E-06 0.365E-02 0.17 1.0 T 3 -160.1413393 -0.200469E-05 0.274E-02 0.18 1.0 T 4 -160.1413393 0.343249E-09 0.689E-03 0.17 1.5 T 5 -160.1413405 -0.125630E-05 0.308E-03 0.18 3.2 T 6 -160.1413410 -0.490814E-06 0.173E-03 0.17 5.8 T 7 -160.1413413 -0.291296E-06 0.997E-04 0.17 10.0 T 8 -160.1413414 -0.620394E-07 0.524E-04 0.17 19.1 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.033 sec * total energy : -158.0836299 Eh change -0.1080341E-03 Eh gradient norm : 0.0030878 Eh/α predicted -0.7917935E-04 ( -26.71%) displ. norm : 0.2501799 α lambda -0.1028208E-03 maximum displ.: 0.1361084 α in ANC's #11, #9, #8, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -160.1410130 -0.160141E+03 0.357E-02 0.18 0.0 T 2 -160.1410101 0.294416E-05 0.369E-02 0.18 1.0 T 3 -160.1410140 -0.389219E-05 0.222E-02 0.17 1.0 T 4 -160.1410126 0.137244E-05 0.100E-02 0.18 1.0 T 5 -160.1410150 -0.237837E-05 0.326E-03 0.17 3.1 T 6 -160.1410158 -0.788254E-06 0.160E-03 0.18 6.2 T 7 -160.1410161 -0.278527E-06 0.101E-03 0.18 9.9 T 8 -160.1410161 -0.563421E-07 0.355E-04 0.18 28.2 T 9 -160.1410161 -0.253777E-08 0.230E-04 0.18 43.5 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.033 sec * total energy : -158.0837082 Eh change -0.7829377E-04 Eh gradient norm : 0.0022343 Eh/α predicted -0.5462897E-04 ( -30.23%) displ. norm : 0.2274460 α lambda -0.8604551E-04 maximum displ.: 0.1242544 α in ANC's #11, #9, #8, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -160.1406258 -0.160141E+03 0.352E-02 0.18 0.0 T 2 -160.1406169 0.885048E-05 0.395E-02 0.18 1.0 T 3 -160.1406270 -0.100833E-04 0.214E-02 0.18 1.0 T 4 -160.1406252 0.175385E-05 0.117E-02 0.18 1.0 T 5 -160.1406283 -0.307899E-05 0.379E-03 0.17 2.6 T 6 -160.1406298 -0.143699E-05 0.172E-03 0.18 5.8 T 7 -160.1406301 -0.293956E-06 0.887E-04 0.18 11.3 T 8 -160.1406301 -0.303945E-07 0.298E-04 0.18 33.6 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.033 sec * total energy : -158.0837732 Eh change -0.6497747E-04 Eh gradient norm : 0.0017734 Eh/α predicted -0.4525034E-04 ( -30.36%) displ. norm : 0.3201874 α lambda -0.7212593E-04 maximum displ.: 0.1674083 α in ANC's #11, #10, #9, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -160.1400440 -0.160140E+03 0.523E-02 0.18 0.0 T 2 -160.1400209 0.230121E-04 0.560E-02 0.18 1.0 T 3 -160.1400441 -0.231835E-04 0.341E-02 0.17 1.0 T 4 -160.1400430 0.108289E-05 0.177E-02 0.18 1.0 T 5 -160.1400505 -0.750368E-05 0.517E-03 0.17 1.9 T 6 -160.1400531 -0.251139E-05 0.247E-03 0.18 4.0 T 7 -160.1400537 -0.601685E-06 0.119E-03 0.18 8.4 T 8 -160.1400537 -0.559210E-07 0.536E-04 0.18 18.7 T 9 -160.1400537 -0.391191E-08 0.279E-04 0.18 35.9 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.033 sec * total energy : -158.0838423 Eh change -0.6904598E-04 Eh gradient norm : 0.0029039 Eh/α predicted -0.3771091E-04 ( -45.38%) displ. norm : 0.1167994 α lambda -0.4414933E-04 maximum displ.: 0.0543351 α in ANC's #11, #10, #5, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -160.1404072 -0.160140E+03 0.204E-02 0.18 0.0 T 2 -160.1404068 0.406544E-06 0.154E-02 0.18 1.0 T 3 -160.1404059 0.879723E-06 0.168E-02 0.18 1.0 T 4 -160.1404075 -0.162228E-05 0.477E-03 0.18 2.1 T 5 -160.1404077 -0.229198E-06 0.905E-04 0.18 11.1 T 6 -160.1404078 -0.827029E-08 0.513E-04 0.18 19.5 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.033 sec * total energy : -158.0838807 Eh change -0.3842269E-04 Eh gradient norm : 0.0024903 Eh/α predicted -0.2237639E-04 ( -41.76%) displ. norm : 0.2709197 α lambda -0.1004249E-03 maximum displ.: 0.1184105 α in ANC's #11, #10, #5, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -160.1408450 -0.160141E+03 0.487E-02 0.18 0.0 T 2 -160.1408416 0.340406E-05 0.337E-02 0.17 1.0 T 3 -160.1408091 0.325606E-04 0.391E-02 0.19 1.0 T 4 -160.1408296 -0.205685E-04 0.120E-02 0.17 1.0 T 5 -160.1408472 -0.175549E-04 0.322E-03 0.18 3.1 T 6 -160.1408485 -0.128910E-05 0.150E-03 0.18 6.7 T 7 -160.1408485 -0.454237E-07 0.915E-04 0.18 10.9 T 8 -160.1408486 -0.156074E-07 0.387E-04 0.18 25.8 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.033 sec * total energy : -158.0839482 Eh change -0.6748608E-04 Eh gradient norm : 0.0016905 Eh/α predicted -0.5390032E-04 ( -20.13%) displ. norm : 0.2713744 α lambda -0.3700550E-04 maximum displ.: 0.1262253 α in ANC's #11, #5, #10, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -160.1408779 -0.160141E+03 0.465E-02 0.18 0.0 T 2 -160.1408594 0.185180E-04 0.338E-02 0.17 1.0 T 3 -160.1407709 0.884714E-04 0.408E-02 0.20 1.0 T 4 -160.1408707 -0.997898E-04 0.155E-02 0.17 1.0 T 5 -160.1408816 -0.109163E-04 0.375E-03 0.18 2.7 T 6 -160.1408835 -0.189947E-05 0.159E-03 0.18 6.3 T 7 -160.1408836 -0.426901E-07 0.983E-04 0.18 10.2 T 8 -160.1408836 -0.372779E-08 0.447E-04 0.18 22.4 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.033 sec * total energy : -158.0839798 Eh change -0.3159913E-04 Eh gradient norm : 0.0018482 Eh/α predicted -0.1911101E-04 ( -39.52%) displ. norm : 0.1216277 α lambda -0.2175772E-04 maximum displ.: 0.0574263 α in ANC's #5, #11, #10, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -160.1414620 -0.160141E+03 0.184E-02 0.18 0.0 T 2 -160.1414527 0.926654E-05 0.144E-02 0.17 1.0 T 3 -160.1414306 0.220595E-04 0.176E-02 0.19 1.0 T 4 -160.1414631 -0.324547E-04 0.634E-03 0.18 1.6 T 5 -160.1414638 -0.659548E-06 0.195E-03 0.18 5.1 T 6 -160.1414641 -0.369504E-06 0.851E-04 0.18 11.8 T 7 -160.1414641 -0.114952E-07 0.466E-04 0.18 21.5 T SCC iter. ... 0 min, 0.061 sec gradient ... 0 min, 0.033 sec * total energy : -158.0840055 Eh change -0.2574186E-04 Eh gradient norm : 0.0013257 Eh/α predicted -0.1095123E-04 ( -57.46%) displ. norm : 0.2326037 α lambda -0.3869721E-04 maximum displ.: 0.1097794 α in ANC's #5, #11, #1, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -160.1412316 -0.160141E+03 0.310E-02 0.19 0.0 T 2 -160.1412020 0.296144E-04 0.236E-02 0.17 1.0 T 3 -160.1411181 0.838859E-04 0.304E-02 0.20 1.0 T 4 -160.1412360 -0.117850E-03 0.735E-03 0.18 1.4 T 5 -160.1412373 -0.134288E-05 0.257E-03 0.18 3.9 T 6 -160.1412378 -0.489080E-06 0.985E-04 0.18 10.1 T 7 -160.1412378 -0.105083E-07 0.682E-04 0.18 14.7 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.033 sec * total energy : -158.0840428 Eh change -0.3730940E-04 Eh gradient norm : 0.0017192 Eh/α predicted -0.1981583E-04 ( -46.89%) displ. norm : 0.2117954 α lambda -0.2309203E-04 maximum displ.: 0.1047610 α in ANC's #5, #11, #10, ... * RMSD in coord.: 0.4391930 α energy gain -0.2247757E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9942874818163344E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010120 0.010218 0.010295 0.010456 0.010525 0.010690 0.010800 0.010847 0.011053 0.011158 0.011472 Highest eigenvalues 2.260591 2.262872 2.270035 2.286258 2.297151 2.301381 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -160.1409513 -0.160141E+03 0.292E-02 0.18 0.0 T 2 -160.1409489 0.234980E-05 0.186E-02 0.18 1.0 T 3 -160.1409027 0.462341E-04 0.261E-02 0.20 1.0 T 4 -160.1409498 -0.471511E-04 0.525E-03 0.18 1.9 T 5 -160.1409524 -0.253759E-05 0.212E-03 0.18 4.7 T 6 -160.1409528 -0.458899E-06 0.688E-04 0.18 14.5 T 7 -160.1409529 -0.177967E-07 0.500E-04 0.18 20.0 T SCC iter. ... 0 min, 0.061 sec gradient ... 0 min, 0.033 sec * total energy : -158.0840690 Eh change -0.2621313E-04 Eh gradient norm : 0.0017188 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0377516 α lambda -0.1427264E-04 maximum displ.: 0.0135501 α in ANC's #9, #1, #4, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -160.1413808 -0.160141E+03 0.825E-03 0.18 0.0 T 2 -160.1413774 0.333954E-05 0.811E-03 0.18 1.2 T 3 -160.1413788 -0.134356E-05 0.622E-03 0.18 1.6 T 4 -160.1413810 -0.220365E-05 0.405E-03 0.18 2.5 T 5 -160.1413814 -0.454367E-06 0.130E-03 0.18 7.7 T 6 -160.1413816 -0.154728E-06 0.584E-04 0.18 17.1 T 7 -160.1413816 -0.183090E-07 0.194E-04 0.18 51.5 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.033 sec * total energy : -158.0840836 Eh change -0.1458232E-04 Eh gradient norm : 0.0008015 Eh/α predicted -0.7179597E-05 ( -50.77%) displ. norm : 0.0823646 α lambda -0.1711045E-04 maximum displ.: 0.0334194 α in ANC's #9, #1, #4, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -160.1418254 -0.160142E+03 0.124E-02 0.18 0.0 T 2 -160.1418187 0.671368E-05 0.124E-02 0.18 1.0 T 3 -160.1418221 -0.340799E-05 0.908E-03 0.18 1.1 T 4 -160.1418258 -0.369197E-05 0.623E-03 0.18 1.6 T 5 -160.1418268 -0.923122E-06 0.215E-03 0.18 4.7 T 6 -160.1418273 -0.507714E-06 0.893E-04 0.18 11.2 T 7 -160.1418273 -0.456519E-07 0.313E-04 0.18 31.9 T SCC iter. ... 0 min, 0.061 sec gradient ... 0 min, 0.033 sec * total energy : -158.0840992 Eh change -0.1559317E-04 Eh gradient norm : 0.0011807 Eh/α predicted -0.8594441E-05 ( -44.88%) displ. norm : 0.0762030 α lambda -0.9444660E-05 maximum displ.: 0.0329148 α in ANC's #1, #4, #9, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -160.1418163 -0.160142E+03 0.104E-02 0.18 0.0 T 2 -160.1418160 0.293644E-06 0.944E-03 0.18 1.1 T 3 -160.1418163 -0.324639E-06 0.678E-03 0.18 1.5 T 4 -160.1418164 -0.690568E-07 0.480E-03 0.18 2.1 T 5 -160.1418166 -0.221298E-06 0.129E-03 0.18 7.8 T 6 -160.1418167 -0.852213E-07 0.468E-04 0.18 21.4 T 7 -160.1418167 -0.145809E-07 0.313E-04 0.18 31.9 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.034 sec * total energy : -158.0841100 Eh change -0.1077354E-04 Eh gradient norm : 0.0012121 Eh/α predicted -0.4734855E-05 ( -56.05%) displ. norm : 0.1669404 α lambda -0.1938945E-04 maximum displ.: 0.0741865 α in ANC's #4, #1, #9, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -160.1417223 -0.160142E+03 0.216E-02 0.18 0.0 T 2 -160.1417217 0.585769E-06 0.152E-02 0.17 1.0 T 3 -160.1417151 0.659257E-05 0.219E-02 0.18 1.0 T 4 -160.1417229 -0.780959E-05 0.439E-03 0.17 2.3 T 5 -160.1417231 -0.168255E-06 0.237E-03 0.18 4.2 T 6 -160.1417238 -0.698173E-06 0.698E-04 0.17 14.3 T 7 -160.1417238 -0.260906E-07 0.605E-04 0.18 16.5 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.033 sec * total energy : -158.0841250 Eh change -0.1504256E-04 Eh gradient norm : 0.0017900 Eh/α predicted -0.9815326E-05 ( -34.75%) displ. norm : 0.1972139 α lambda -0.2563465E-04 maximum displ.: 0.0905991 α in ANC's #4, #1, #9, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -160.1417644 -0.160142E+03 0.263E-02 0.18 0.0 T 2 -160.1417466 0.178211E-04 0.231E-02 0.16 1.0 T 3 -160.1417393 0.728712E-05 0.192E-02 0.18 1.0 T 4 -160.1417434 -0.409531E-05 0.149E-02 0.16 1.0 T 5 -160.1417671 -0.237336E-04 0.355E-03 0.17 2.8 T 6 -160.1417685 -0.135577E-05 0.114E-03 0.17 8.7 T 7 -160.1417685 -0.203825E-07 0.597E-04 0.17 16.7 T 8 -160.1417685 -0.198025E-08 0.243E-04 0.17 41.2 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.033 sec * total energy : -158.0841507 Eh change -0.2569037E-04 Eh gradient norm : 0.0013630 Eh/α predicted -0.1304029E-04 ( -49.24%) displ. norm : 0.1723363 α lambda -0.1713768E-04 maximum displ.: 0.0845969 α in ANC's #4, #1, #9, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -160.1418687 -0.160142E+03 0.223E-02 0.17 0.0 T 2 -160.1418642 0.448009E-05 0.158E-02 0.17 1.0 T 3 -160.1418391 0.251099E-04 0.210E-02 0.18 1.0 T 4 -160.1418663 -0.271538E-04 0.778E-03 0.17 1.3 T 5 -160.1418696 -0.333024E-05 0.214E-03 0.17 4.7 T 6 -160.1418701 -0.554928E-06 0.920E-04 0.17 10.9 T 7 -160.1418702 -0.183504E-07 0.534E-04 0.17 18.7 T SCC iter. ... 0 min, 0.061 sec gradient ... 0 min, 0.033 sec * total energy : -158.0841707 Eh change -0.1997361E-04 Eh gradient norm : 0.0010715 Eh/α predicted -0.8683570E-05 ( -56.52%) displ. norm : 0.1914429 α lambda -0.1774891E-04 maximum displ.: 0.0982341 α in ANC's #4, #1, #9, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -160.1417935 -0.160142E+03 0.266E-02 0.17 0.0 T 2 -160.1417876 0.587526E-05 0.179E-02 0.16 1.0 T 3 -160.1417254 0.622273E-04 0.264E-02 0.18 1.0 T 4 -160.1417919 -0.664950E-04 0.686E-03 0.17 1.5 T 5 -160.1417950 -0.306949E-05 0.150E-03 0.17 6.6 T 6 -160.1417952 -0.216227E-06 0.102E-03 0.17 9.8 T 7 -160.1417952 -0.178834E-07 0.437E-04 0.17 22.9 T 8 -160.1417952 0.166909E-08 0.262E-04 0.17 38.2 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.032 sec * total energy : -158.0841902 Eh change -0.1953726E-04 Eh gradient norm : 0.0007502 Eh/α predicted -0.9022871E-05 ( -53.82%) displ. norm : 0.1611837 α lambda -0.1268520E-04 maximum displ.: 0.0857323 α in ANC's #4, #1, #9, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -160.1417691 -0.160142E+03 0.237E-02 0.17 0.0 T 2 -160.1417659 0.317785E-05 0.159E-02 0.16 1.0 T 3 -160.1417280 0.379113E-04 0.230E-02 0.18 1.0 T 4 -160.1417660 -0.380382E-04 0.653E-03 0.16 1.5 T 5 -160.1417700 -0.401071E-05 0.134E-03 0.17 7.5 T 6 -160.1417702 -0.156671E-06 0.969E-04 0.17 10.3 T 7 -160.1417702 -0.257491E-07 0.375E-04 0.17 26.6 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.033 sec * total energy : -158.0842046 Eh change -0.1435137E-04 Eh gradient norm : 0.0007505 Eh/α predicted -0.6419479E-05 ( -55.27%) displ. norm : 0.1609467 α lambda -0.1263821E-04 maximum displ.: 0.0862943 α in ANC's #4, #1, #3, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -160.1418201 -0.160142E+03 0.247E-02 0.17 0.0 T 2 -160.1418150 0.511231E-05 0.175E-02 0.16 1.0 T 3 -160.1417801 0.348775E-04 0.233E-02 0.18 1.0 T 4 -160.1418150 -0.348830E-04 0.768E-03 0.16 1.3 T 5 -160.1418213 -0.628275E-05 0.142E-03 0.17 7.0 T 6 -160.1418215 -0.230206E-06 0.835E-04 0.17 12.0 T 7 -160.1418215 -0.766215E-08 0.477E-04 0.17 21.0 T SCC iter. ... 0 min, 0.061 sec gradient ... 0 min, 0.033 sec * total energy : -158.0842200 Eh change -0.1539337E-04 Eh gradient norm : 0.0008041 Eh/α predicted -0.6396682E-05 ( -58.45%) displ. norm : 0.2265996 α lambda -0.1801595E-04 maximum displ.: 0.1200954 α in ANC's #4, #1, #3, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -160.1417883 -0.160142E+03 0.345E-02 0.17 0.0 T 2 -160.1417747 0.136186E-04 0.265E-02 0.16 1.0 T 3 -160.1417335 0.411730E-04 0.308E-02 0.18 1.0 T 4 -160.1417797 -0.461829E-04 0.118E-02 0.16 1.0 T 5 -160.1417902 -0.104942E-04 0.328E-03 0.17 3.0 T 6 -160.1417917 -0.154951E-05 0.140E-03 0.16 7.2 T 7 -160.1417917 -0.397884E-08 0.829E-04 0.16 12.1 T 8 -160.1417917 -0.576381E-08 0.338E-04 0.16 29.6 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.033 sec * total energy : -158.0842408 Eh change -0.2079087E-04 Eh gradient norm : 0.0009070 Eh/α predicted -0.9215452E-05 ( -55.68%) displ. norm : 0.2555650 α lambda -0.1735988E-04 maximum displ.: 0.1364291 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -160.1417975 -0.160142E+03 0.372E-02 0.17 0.0 T 2 -160.1417815 0.160235E-04 0.280E-02 0.16 1.0 T 3 -160.1417234 0.580424E-04 0.336E-02 0.18 1.0 T 4 -160.1417876 -0.642179E-04 0.124E-02 0.16 1.0 T 5 -160.1418000 -0.124056E-04 0.313E-03 0.17 3.2 T 6 -160.1418014 -0.138262E-05 0.147E-03 0.16 6.8 T 7 -160.1418014 0.586098E-08 0.933E-04 0.16 10.7 T 8 -160.1418014 -0.117787E-07 0.381E-04 0.16 26.2 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.033 sec * total energy : -158.0842601 Eh change -0.1935075E-04 Eh gradient norm : 0.0009249 Eh/α predicted -0.8934710E-05 ( -53.83%) displ. norm : 0.2156612 α lambda -0.1352454E-04 maximum displ.: 0.1164081 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -160.1421923 -0.160142E+03 0.298E-02 0.16 0.0 T 2 -160.1421835 0.876841E-05 0.235E-02 0.16 1.0 T 3 -160.1421635 0.200369E-04 0.249E-02 0.17 1.0 T 4 -160.1421794 -0.159141E-04 0.121E-02 0.16 1.0 T 5 -160.1421937 -0.143285E-04 0.282E-03 0.16 3.5 T 6 -160.1421948 -0.108914E-05 0.124E-03 0.16 8.0 T 7 -160.1421948 0.434142E-09 0.801E-04 0.16 12.5 T 8 -160.1421948 -0.911635E-08 0.283E-04 0.16 35.3 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.033 sec * total energy : -158.0842758 Eh change -0.1564319E-04 Eh gradient norm : 0.0007844 Eh/α predicted -0.6903515E-05 ( -55.87%) displ. norm : 0.2276670 α lambda -0.1428168E-04 maximum displ.: 0.1241097 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -160.1423899 -0.160142E+03 0.303E-02 0.16 0.0 T 2 -160.1423837 0.625728E-05 0.240E-02 0.16 1.0 T 3 -160.1423707 0.129677E-04 0.231E-02 0.17 1.0 T 4 -160.1423671 0.366759E-05 0.136E-02 0.15 1.0 T 5 -160.1423916 -0.245767E-04 0.228E-03 0.16 4.4 T 6 -160.1423922 -0.600187E-06 0.122E-03 0.16 8.2 T 7 -160.1423922 -0.941100E-09 0.709E-04 0.16 14.1 T 8 -160.1423922 -0.991335E-08 0.324E-04 0.16 30.9 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.033 sec * total energy : -158.0842919 Eh change -0.1616693E-04 Eh gradient norm : 0.0006326 Eh/α predicted -0.7309379E-05 ( -54.79%) displ. norm : 0.2024230 α lambda -0.1127354E-04 maximum displ.: 0.1126423 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -160.1425474 -0.160143E+03 0.257E-02 0.16 0.0 T 2 -160.1425470 0.428695E-06 0.208E-02 0.16 1.0 T 3 -160.1425466 0.431354E-06 0.175E-02 0.16 1.0 T 4 -160.1425449 0.167829E-05 0.616E-03 0.16 1.6 T 5 -160.1425482 -0.328702E-05 0.177E-03 0.16 5.6 T 6 -160.1425485 -0.326032E-06 0.112E-03 0.16 8.9 T 7 -160.1425486 -0.794132E-07 0.540E-04 0.16 18.5 T 8 -160.1425486 -0.121118E-07 0.275E-04 0.16 36.3 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.033 sec * total energy : -158.0843042 Eh change -0.1226413E-04 Eh gradient norm : 0.0006313 Eh/α predicted -0.5740494E-05 ( -53.19%) displ. norm : 0.1696815 α lambda -0.8485596E-05 maximum displ.: 0.0968948 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -160.1425548 -0.160143E+03 0.210E-02 0.16 0.0 T 2 -160.1425546 0.236972E-06 0.178E-02 0.16 1.0 T 3 -160.1425548 -0.255435E-06 0.136E-02 0.16 1.0 T 4 -160.1425541 0.676381E-06 0.498E-03 0.16 2.0 T 5 -160.1425554 -0.124013E-05 0.130E-03 0.16 7.7 T 6 -160.1425555 -0.915775E-07 0.100E-03 0.16 10.0 T 7 -160.1425556 -0.112828E-06 0.462E-04 0.16 21.7 T 8 -160.1425556 -0.888582E-08 0.216E-04 0.16 46.3 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.033 sec * total energy : -158.0843141 Eh change -0.9918670E-05 Eh gradient norm : 0.0006112 Eh/α predicted -0.4298814E-05 ( -56.66%) displ. norm : 0.2053037 α lambda -0.9530142E-05 maximum displ.: 0.1191879 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -160.1423286 -0.160142E+03 0.244E-02 0.16 0.0 T 2 -160.1423278 0.801183E-06 0.212E-02 0.16 1.0 T 3 -160.1423277 0.763183E-07 0.161E-02 0.16 1.0 T 4 -160.1423249 0.285456E-05 0.848E-03 0.16 1.2 T 5 -160.1423293 -0.439760E-05 0.186E-03 0.16 5.4 T 6 -160.1423296 -0.364436E-06 0.116E-03 0.16 8.6 T 7 -160.1423298 -0.121713E-06 0.605E-04 0.16 16.5 T 8 -160.1423298 -0.116135E-07 0.218E-04 0.16 45.8 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.034 sec * total energy : -158.0843252 Eh change -0.1110671E-04 Eh gradient norm : 0.0006167 Eh/α predicted -0.4857604E-05 ( -56.26%) displ. norm : 0.2164713 α lambda -0.9769449E-05 maximum displ.: 0.1275772 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -160.1422511 -0.160142E+03 0.256E-02 0.15 0.0 T 2 -160.1422499 0.122414E-05 0.227E-02 0.16 1.0 T 3 -160.1422504 -0.462467E-06 0.174E-02 0.15 1.0 T 4 -160.1422496 0.779473E-06 0.100E-02 0.16 1.0 T 5 -160.1422519 -0.232710E-05 0.212E-03 0.15 4.7 T 6 -160.1422523 -0.355269E-06 0.134E-03 0.16 7.5 T 7 -160.1422525 -0.197428E-06 0.632E-04 0.16 15.8 T 8 -160.1422525 -0.126824E-07 0.248E-04 0.16 40.2 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.033 sec * total energy : -158.0843365 Eh change -0.1126785E-04 Eh gradient norm : 0.0006293 Eh/α predicted -0.4988590E-05 ( -55.73%) displ. norm : 0.1963992 α lambda -0.9055813E-05 maximum displ.: 0.1179524 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -160.1423769 -0.160142E+03 0.230E-02 0.15 0.0 T 2 -160.1423754 0.147924E-05 0.209E-02 0.15 1.0 T 3 -160.1423767 -0.130640E-05 0.160E-02 0.15 1.0 T 4 -160.1423778 -0.106483E-05 0.951E-03 0.15 1.1 T 5 -160.1423782 -0.421994E-06 0.149E-03 0.15 6.7 T 6 -160.1423782 -0.909944E-08 0.739E-04 0.15 13.5 T 7 -160.1423782 0.164048E-07 0.698E-04 0.15 14.3 T SCC iter. ... 0 min, 0.061 sec gradient ... 0 min, 0.033 sec * total energy : -158.0843469 Eh change -0.1042583E-04 Eh gradient norm : 0.0005879 Eh/α predicted -0.4606782E-05 ( -55.81%) displ. norm : 0.1602885 α lambda -0.7383652E-05 maximum displ.: 0.0987631 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -160.1424839 -0.160142E+03 0.190E-02 0.15 0.0 T 2 -160.1424796 0.428700E-05 0.171E-02 0.15 1.0 T 3 -160.1424790 0.559065E-06 0.144E-02 0.16 1.0 T 4 -160.1424792 -0.215822E-06 0.979E-03 0.15 1.0 T 5 -160.1424839 -0.462772E-05 0.311E-03 0.15 3.2 T 6 -160.1424854 -0.149337E-05 0.102E-03 0.15 9.8 T 7 -160.1424854 -0.310461E-07 0.391E-04 0.15 25.6 T 8 -160.1424854 -0.171028E-08 0.287E-04 0.15 34.9 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.033 sec * total energy : -158.0843554 Eh change -0.8496760E-05 Eh gradient norm : 0.0004579 Eh/α predicted -0.3734827E-05 ( -56.04%) displ. norm : 0.1188828 α lambda -0.5544654E-05 maximum displ.: 0.0752799 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -160.1427069 -0.160143E+03 0.137E-02 0.15 0.0 T 2 -160.1427053 0.155751E-05 0.117E-02 0.15 1.0 T 3 -160.1427047 0.636845E-06 0.105E-02 0.15 1.0 T 4 -160.1427049 -0.253072E-06 0.659E-03 0.15 1.5 T 5 -160.1427070 -0.206662E-05 0.198E-03 0.15 5.0 T 6 -160.1427076 -0.598281E-06 0.804E-04 0.15 12.4 T 7 -160.1427076 -0.312259E-07 0.254E-04 0.15 39.4 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.033 sec * total energy : -158.0843620 Eh change -0.6602084E-05 Eh gradient norm : 0.0004011 Eh/α predicted -0.2791174E-05 ( -57.72%) displ. norm : 0.1097407 α lambda -0.5293656E-05 maximum displ.: 0.0701908 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -160.1428249 -0.160143E+03 0.118E-02 0.15 0.0 T 2 -160.1428229 0.197423E-05 0.930E-03 0.15 1.1 T 3 -160.1428180 0.493341E-05 0.102E-02 0.16 1.0 T 4 -160.1428216 -0.359065E-05 0.614E-03 0.15 1.6 T 5 -160.1428253 -0.369228E-05 0.141E-03 0.15 7.1 T 6 -160.1428256 -0.253252E-06 0.674E-04 0.15 14.8 T 7 -160.1428256 -0.365242E-08 0.224E-04 0.15 44.6 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.033 sec * total energy : -158.0843686 Eh change -0.6555477E-05 Eh gradient norm : 0.0004516 Eh/α predicted -0.2662604E-05 ( -59.38%) displ. norm : 0.1249258 α lambda -0.6078969E-05 maximum displ.: 0.0802015 α in ANC's #1, #2, #4, ... * RMSD in coord.: 0.3289661 α energy gain -0.3257399E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0001245970995540E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010127 0.010216 0.010288 0.010425 0.010503 0.010687 0.010781 0.010805 0.011064 0.011138 0.011463 Highest eigenvalues 2.262668 2.265551 2.270430 2.287383 2.298905 2.301529 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -160.1429416 -0.160143E+03 0.129E-02 0.15 0.0 T 2 -160.1429401 0.149690E-05 0.949E-03 0.15 1.1 T 3 -160.1429328 0.729025E-05 0.111E-02 0.16 1.0 T 4 -160.1429366 -0.377792E-05 0.671E-03 0.15 1.5 T 5 -160.1429420 -0.542776E-05 0.124E-03 0.15 8.1 T 6 -160.1429422 -0.187763E-06 0.451E-04 0.15 22.2 T 7 -160.1429422 -0.115060E-08 0.296E-04 0.15 33.8 T SCC iter. ... 0 min, 0.061 sec gradient ... 0 min, 0.033 sec * total energy : -158.0843760 Eh change -0.7481651E-05 Eh gradient norm : 0.0005241 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0176637 α lambda -0.2329263E-05 maximum displ.: 0.0083703 α in ANC's #1, #9, #32, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -160.1428282 -0.160143E+03 0.362E-03 0.15 0.0 T 2 -160.1428274 0.826761E-06 0.348E-03 0.15 2.9 T 3 -160.1428274 -0.286017E-07 0.311E-03 0.15 3.2 T 4 -160.1428281 -0.724728E-06 0.194E-03 0.15 5.2 T 5 -160.1428283 -0.188552E-06 0.894E-04 0.15 11.2 T 6 -160.1428284 -0.682421E-07 0.292E-04 0.15 34.2 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.033 sec * total energy : -158.0843788 Eh change -0.2792115E-05 Eh gradient norm : 0.0003393 Eh/α predicted -0.1179108E-05 ( -57.77%) displ. norm : 0.0736871 α lambda -0.7359652E-05 maximum displ.: 0.0342027 α in ANC's #1, #9, #10, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 44 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0228136 Eh -14.3157 kcal/mol total RMSD : 0.6558761 a0 0.3471 Å total power (kW/mol): -1.3612969 (step) -11.2599 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 5.320 sec optimizer setup ... 0 min, 0.001 sec ( 0.021%) model hessian ... 0 min, 0.255 sec ( 4.801%) ANC generation ... 0 min, 0.021 sec ( 0.400%) coordinate transformation ... 0 min, 0.003 sec ( 0.052%) single point calculation ... 0 min, 5.004 sec ( 94.076%) optimization log ... 0 min, 0.014 sec ( 0.266%) hessian update ... 0 min, 0.002 sec ( 0.041%) rational function ... 0 min, 0.010 sec ( 0.180%) ================ final structure: ================ 100 xtb: 6.5.1 (b24c23e) N -3.38912253945666 2.94643214004071 4.15997919563143 Mo -3.99176976762939 1.34066813342018 5.02921876914711 N -5.27705313464031 1.58552205164246 6.40987885438262 C -4.94078434231832 2.14121029309260 7.71046806368765 C -3.65986085726391 2.95160464221094 7.52583714114028 N -2.78962858827906 2.22308306162523 6.58631116539511 C -1.81820209523519 3.14515655565062 5.97261380089348 C -2.52311436297243 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-6.88816095184239 -2.86274467202364 1.14761762785042 N -7.13170855459714 -2.28848691070057 2.36483778869766 C -8.39299398645490 -2.31811279486677 2.90568434214551 H -3.01618737225706 3.90228008085645 2.32613962311384 H -4.24290321743728 2.61768918776511 2.29955320127980 H -4.57284369426127 5.41878982520240 3.47879382995506 H -5.31187128301247 4.76527690056639 2.01291343649131 H -6.87658271649609 4.83019851108443 3.99176704667554 H -5.81390648095520 3.66995042320197 4.83594736910974 H -10.33605634855401 3.65316420796064 5.56144164804326 H -11.96853445101233 0.57964648459937 2.54508354019857 H -10.86577861640843 -0.69117651430103 0.68323665047698 H -8.41723649456746 -0.44147364716577 0.35416146956608 H -1.57164483583773 -1.68162128022143 4.60215610842507 H -3.21984149600267 -1.49036972074272 3.97058472558678 H -0.70415904263712 0.00442576000175 3.07893771769238 H -2.34619437580517 0.57815788114852 2.70822936059444 H -2.81933696402091 -1.67839987693563 1.64745762073645 H -1.09205540457375 -2.09057663564109 1.87009369287266 H -5.39087283133071 1.05061999336772 -0.12862410471671 H -3.18437464534609 2.51376219169033 -3.89611098547611 H -0.81454053109878 2.21128901571593 -4.67104014917844 H 0.75600511481448 0.90891612253167 -3.23816353574157 H -6.93755937519143 1.05889584831910 5.29600043318268 H -7.32113948511987 1.73749962123356 6.89489155985724 H -5.83429498685504 -0.90190561558291 6.58902447508524 H -6.82774607991774 -0.36328984535742 7.97456106279768 H -8.86073353552396 -0.46937611703269 6.40256350068408 H -8.11630758393501 -2.03618560800794 6.77304574482090 H -11.86226745310090 -2.36644981354007 4.30592519996167 H -9.98077491313845 -4.05017384664068 0.44317173098328 H -7.65454972349736 -3.98017402448979 -0.47727489085135 H -5.87795242455562 -2.78759587880432 0.78176438931429 N -4.87283743875061 0.63738257306923 3.71889785511303 N -5.45430514179250 0.07365636425784 2.66654787827047 H -6.44838151508866 -1.66058901327397 2.78772567308133 H -6.33883278701115 0.52553846773734 2.37945464748092 H -4.81426393903454 -0.01946897185061 1.86623349651105 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9228 N1-C8=1.4559 N1-C24=1.4467 Mo2-N1=1.9228 Mo2-N3=1.9021 Mo2-N6=2.1560 Mo2-N11=1.9078 Mo2-N96=1.7285 N3-Mo2=1.9021 N3-C4=1.4538 N3-C52=1.4452 C4-N3=1.4538 C4-C5=1.5270 C4-H20=1.0989 C4-H21=1.1007 C5-C4=1.5270 C5-N6=1.4733 C5-H22=1.0949 C5-H23=1.0967 N6-Mo2=2.1560 N6-C5=1.4733 N6-C7=1.4733 N6-C9=1.4734 C7-N6=1.4733 C7-C8=1.5262 C7-H14=1.0947 C7-H15=1.0967 C8-N1=1.4559 C8-C7=1.5262 C8-H12=1.0988 C8-H13=1.1009 C9-N6=1.4734 C9-C10=1.5256 C9-H18=1.0952 C9-H19=1.0968 C10-C9=1.5256 C10-N11=1.4523 C10-H16=1.0987 C10-H17=1.1014 N11-Mo2=1.9078 N11-C10=1.4523 N11-C38=1.4512 H12-C8=1.0988 H13-C8=1.1009 H14-C7=1.0947 H15-C7=1.0967 H16-C10=1.0987 H17-C10=1.1014 H18-C9=1.0952 H19-C9=1.0968 H20-C4=1.0989 H21-C4=1.1007 H22-C5=1.0949 H23-C5=1.0967 C24-N1=1.4467 C24-C25=1.5422 C24-H66=1.1002 C24-H67=1.0943 C25-C24=1.5422 C25-C26=1.5235 C25-H68=1.0899 C25-H69=1.0903 C26-C25=1.5235 C26-O27=1.4356 C26-H70=1.0944 C26-H71=1.1024 O27-C26=1.4356 O27-C28=1.3261 C28-O27=1.3261 C28-N29=1.3172 C28-C37=1.4319 N29-C28=1.3172 N29-C30=1.3377 C30-N29=1.3377 C30-N31=1.2990 C30-H72=1.0820 N31-C30=1.2990 N31-C32=1.3528 C32-N31=1.3528 C32-C33=1.4097 C32-C37=1.4160 C33-C32=1.4097 C33-C34=1.3730 C33-H73=1.0781 C34-C33=1.3730 C34-C35=1.4008 C34-H74=1.0779 C35-C34=1.4008 C35-N36=1.3144 C35-H75=1.0826 N36-C35=1.3144 N36-C37=1.3469 C37-C28=1.4319 C37-C32=1.4160 C37-N36=1.3469 C38-N11=1.4512 C38-C39=1.5394 C38-H76=1.0959 C38-H77=1.0986 C39-C38=1.5394 C39-C40=1.5290 C39-H78=1.0912 C39-H79=1.0987 C40-C39=1.5290 C40-O41=1.4252 C40-H80=1.0952 C40-H81=1.0919 O41-C40=1.4252 O41-C42=1.3156 C42-O41=1.3156 C42-N43=1.3215 C42-C51=1.4354 N43-C42=1.3215 N43-C44=1.3476 C44-N43=1.3476 C44-N45=1.2926 C44-H82=1.0839 N45-C44=1.2926 N45-C46=1.3580 C46-N45=1.3580 C46-C47=1.4095 C46-C51=1.4151 C47-C46=1.4095 C47-C48=1.3708 C47-H83=1.0787 C48-C47=1.3708 C48-C49=1.4079 C48-H84=1.0783 C49-C48=1.4079 C49-N50=1.3069 C49-H85=1.0815 N50-C49=1.3069 N50-C51=1.3410 C51-C42=1.4354 C51-C46=1.4151 C51-N50=1.3410 C52-N3=1.4452 C52-C53=1.5399 C52-H86=1.0953 C52-H87=1.0996 C53-C52=1.5399 C53-C54=1.5216 C53-H88=1.0988 C53-H89=1.0894 C54-C53=1.5216 C54-O55=1.4310 C54-H90=1.0949 C54-H91=1.0957 O55-C54=1.4310 O55-C56=1.3496 C56-O55=1.3496 C56-N57=1.3324 C56-C65=1.4000 N57-C56=1.3324 N57-C58=1.3254 C58-N57=1.3254 C58-N59=1.3091 C58-H92=1.0820 N59-C58=1.3091 N59-C60=1.3524 C60-N59=1.3524 C60-C61=1.4020 C60-C65=1.4200 C61-C60=1.4020 C61-C62=1.4028 C61-H93=1.0753 C62-C61=1.4028 C62-C63=1.3655 C62-H94=1.0774 C63-C62=1.3655 C63-N64=1.3677 C63-H95=1.0770 N64-C63=1.3677 N64-C65=1.3727 N64-H98=1.0198 C65-C56=1.4000 C65-C60=1.4200 C65-N64=1.3727 H66-C24=1.1002 H67-C24=1.0943 H68-C25=1.0899 H69-C25=1.0903 H70-C26=1.0944 H71-C26=1.1024 H72-C30=1.0820 H73-C33=1.0781 H74-C34=1.0779 H75-C35=1.0826 H76-C38=1.0959 H77-C38=1.0986 H78-C39=1.0912 H79-C39=1.0987 H80-C40=1.0952 H81-C40=1.0919 H82-C44=1.0839 H83-C47=1.0787 H84-C48=1.0783 H85-C49=1.0815 H86-C52=1.0953 H87-C52=1.0996 H88-C53=1.0988 H89-C53=1.0894 H90-C54=1.0949 H91-C54=1.0957 H92-C58=1.0820 H93-C61=1.0753 H94-C62=1.0774 H95-C63=1.0770 N96-Mo2=1.7285 N96-N97=1.3279 N97-N96=1.3279 N97-H99=1.0339 N97-H100=1.0290 H98-N64=1.0198 H99-N97=1.0339 H100-N97=1.0290 C H Rav=1.0916 sigma=0.0082 Rmin=1.0753 Rmax=1.1024 42 C C Rav=1.4514 sigma=0.0634 Rmin=1.3655 Rmax=1.5422 24 N H Rav=1.0276 sigma=0.0058 Rmin=1.0198 Rmax=1.0339 3 N C Rav=1.3748 sigma=0.0623 Rmin=1.2926 Rmax=1.4734 27 N N Rav=1.3279 sigma=0.0000 Rmin=1.3279 Rmax=1.3279 1 O C Rav=1.3805 sigma=0.0512 Rmin=1.3156 Rmax=1.4356 6 Mo N Rav=1.9235 sigma=0.1362 Rmin=1.7285 Rmax=2.1560 5 selected bond angles (degree) -------------------- C8-N1-Mo2=121.17 C24-N1-Mo2=126.23 C24-N1-C8=112.07 N3-Mo2-N1=115.62 N6-Mo2-N1= 79.04 N6-Mo2-N3= 78.45 N11-Mo2-N1=112.18 N11-Mo2-N3=120.67 N11-Mo2-N6= 78.23 N96-Mo2-N1= 99.02 N96-Mo2-N3=104.96 N96-Mo2-N6=176.57 N96-Mo2-N11=100.03 C4-N3-Mo2=122.84 C52-N3-Mo2=123.78 C52-N3-C4=112.89 C5-C4-N3=106.78 H20-C4-N3=110.66 H20-C4-C5=109.72 H21-C4-N3=110.97 H21-C4-C5=111.59 H21-C4-H20=107.15 N6-C5-C4=108.07 H22-C5-C4=108.68 H22-C5-N6=108.59 H23-C5-C4=111.66 H23-C5-N6=111.15 H23-C5-H22=108.63 C5-N6-Mo2=109.49 C7-N6-Mo2=108.84 C7-N6-C5=110.22 C9-N6-Mo2=108.14 C9-N6-C5=109.74 C9-N6-C7=110.37 C8-C7-N6=108.09 H14-C7-N6=108.60 H14-C7-C8=108.64 H15-C7-N6=111.18 H15-C7-C8=111.52 H15-C7-H14=108.73 C7-C8-N1=107.61 H12-C8-N1=110.45 H12-C8-C7=109.59 H13-C8-N1=110.91 H13-C8-C7=111.09 H13-C8-H12=107.21 C10-C9-N6=108.33 H18-C9-N6=108.30 H18-C9-C10=108.70 H19-C9-N6=111.10 H19-C9-C10=111.57 H19-C9-H18=108.76 N11-C10-C9=107.18 H16-C10-C9=109.56 H16-C10-N11=111.02 H17-C10-C9=111.54 H17-C10-N11=110.31 H17-C10-H16=107.27 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8= 71.28 N3-Mo2-N1-C24=260.27 N6-Mo2-N1-C8=359.88 N6-Mo2-N1-C24=188.87 N11-Mo2-N1-C8=287.54 N11-Mo2-N1-C24=116.53 N96-Mo2-N1-C8=182.76 N96-Mo2-N1-C24= 11.74 C4-N3-Mo2-N1=287.02 C4-N3-Mo2-N6=358.77 C4-N3-Mo2-N11= 67.47 C4-N3-Mo2-N96=179.07 C52-N3-Mo2-N1=115.69 C52-N3-Mo2-N6=187.44 C52-N3-Mo2-N11=256.14 C52-N3-Mo2-N96= 7.73 C5-C4-N3-Mo2= 22.56 C5-C4-N3-C52=194.75 H20-C4-N3-Mo2=141.93 H20-C4-N3-C52=314.11 H21-C4-N3-Mo2=260.75 H21-C4-N3-C52= 72.93 N6-C5-C4-N3=321.51 N6-C5-C4-H20=201.54 N6-C5-C4-H21= 82.93 H22-C5-C4-N3= 79.17 H22-C5-C4-H20=319.20 H22-C5-C4-H21=200.60 H23-C5-C4-N3=198.98 H23-C5-C4-H20= 79.00 H23-C5-C4-H21=320.40 C5-N6-Mo2-N1= 97.69 C5-N6-Mo2-N3=338.41 C5-N6-Mo2-N11=213.35 C5-N6-Mo2-N96=153.64 C7-N6-Mo2-N1=337.15 C7-N6-Mo2-N3=217.87 C7-N6-Mo2-N11= 92.81 C7-N6-Mo2-N96= 33.10 C9-N6-Mo2-N1=217.23 C9-N6-Mo2-N3= 97.95 C9-N6-Mo2-N11=332.89 C9-N6-Mo2-N96=273.18 Mo2-N6-C5-C4= 38.53 Mo2-N6-C5-H22=280.81 Mo2-N6-C5-H23=161.38 C7-N6-C5-C4=158.23 C7-N6-C5-H22= 40.51 C7-N6-C5-H23=281.08 C9-N6-C5-C4=279.99 C9-N6-C5-H22=162.27 C9-N6-C5-H23= 42.83 C8-C7-N6-Mo2= 39.91 C8-C7-N6-C5=279.82 C8-C7-N6-C9=158.43 H14-C7-N6-Mo2=282.21 H14-C7-N6-C5=162.13 H14-C7-N6-C9= 40.74 H15-C7-N6-Mo2=162.62 H15-C7-N6-C5= 42.54 H15-C7-N6-C9=281.15 C7-C8-N1-Mo2= 22.05 C7-C8-N1-C24=194.24 H12-C8-N1-Mo2=141.64 H12-C8-N1-C24=313.83 H13-C8-N1-Mo2=260.36 H13-C8-N1-C24= 72.55 N1-C8-C7-N6=320.36 N1-C8-C7-H14= 78.03 N1-C8-C7-H15=197.85 H12-C8-C7-N6=200.23 H12-C8-C7-H14=317.90 H12-C8-C7-H15= 77.72 H13-C8-C7-N6= 81.94 H13-C8-C7-H14=199.61 H13-C8-C7-H15=319.43 C10-C9-N6-Mo2= 41.71 C10-C9-N6-C5=161.08 C10-C9-N6-C7=282.75 H18-C9-N6-Mo2=283.98 H18-C9-N6-C5= 43.36 H18-C9-N6-C7=165.02 H19-C9-N6-Mo2=164.60 H19-C9-N6-C5=283.97 H19-C9-N6-C7= 45.64 N11-C10-C9-N6=323.46 N11-C10-C9-H18= 80.93 N11-C10-C9-H19=200.86 H16-C10-C9-N6=202.91 H16-C10-C9-H18=320.38 H16-C10-C9-H19= 80.31 H17-C10-C9-N6= 84.30 H17-C10-C9-H18=201.77 H17-C10-C9-H19=321.70 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 271 : : # atomic orbitals 270 : : # shells 156 : : # electrons 287 : : 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 -160.1428284 -0.160143E+03 0.682E-05 0.15 0.0 T 2 -160.1428284 0.135742E-09 0.849E-05 0.15 117.8 T 3 -160.1428284 -0.184713E-09 0.386E-05 0.15 258.8 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7919588 -21.5503 ... ... ... ... 138 2.0000 -0.4256456 -11.5824 139 2.0000 -0.4177450 -11.3674 140 2.0000 -0.4120660 -11.2129 141 2.0000 -0.4089809 -11.1289 142 2.0000 -0.4046367 -11.0107 143 2.0000 -0.4012821 -10.9194 144 0.9484 -0.3522815 -9.5861 (HOMO) 145 0.0516 -0.3467483 -9.4355 (LUMO) 146 0.0000 -0.3380226 -9.1981 147 -0.3121929 -8.4952 148 -0.3090803 -8.4105 149 -0.3037160 -8.2645 ... ... ... 270 1.6716438 45.4877 ------------------------------------------------------------- HL-Gap 0.0055332 Eh 0.1506 eV Fermi-level -0.3631431 Eh -9.8816 eV SCC (total) 0 d, 0 h, 0 min, 0.072 sec SCC setup ... 0 min, 0.002 sec ( 2.347%) Dispersion ... 0 min, 0.001 sec ( 1.996%) classical contributions ... 0 min, 0.000 sec ( 0.180%) integral evaluation ... 0 min, 0.007 sec ( 10.245%) iterations ... 0 min, 0.028 sec ( 38.165%) molecular gradient ... 0 min, 0.033 sec ( 45.720%) printout ... 0 min, 0.001 sec ( 1.309%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -158.084378840340 Eh :: :: total w/o Gsasa/hb -158.039641067580 Eh :: :: gradient norm 0.000338986981 Eh/a0 :: :: HOMO-LUMO gap 0.150566131367 eV :: ::.................................................:: :: SCC energy -160.142828375579 Eh :: :: -> isotropic ES 0.249069026751 Eh :: :: -> anisotropic ES -0.005368051780 Eh :: :: -> anisotropic XC 0.109641189545 Eh :: :: -> dispersion -0.149284488289 Eh :: :: -> Gsolv -0.101721548924 Eh :: :: -> Gelec -0.056983776163 Eh :: :: -> Gsasa -0.049261652632 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.050291597239 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00034 estimated CPU time 48.85 min estimated wall time 4.07 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 0.00 0.00 0.00 0.00 0.00 eigval : 4.25 11.54 13.86 19.41 25.32 27.30 eigval : 31.91 35.84 39.36 45.24 50.79 52.89 eigval : 59.97 72.11 73.69 78.84 84.53 93.00 eigval : 100.47 113.63 118.26 127.41 138.81 142.94 eigval : 152.23 155.57 159.01 163.19 171.17 177.80 eigval : 183.73 192.71 196.10 200.81 214.51 218.56 eigval : 226.05 227.81 232.39 245.80 249.34 257.74 eigval : 264.69 273.93 277.57 288.17 294.17 305.04 eigval : 307.50 312.41 341.01 357.34 364.76 372.51 eigval : 378.68 386.04 389.65 397.02 414.05 424.52 eigval : 428.14 435.70 449.38 451.43 455.11 459.61 eigval : 461.15 469.97 477.00 489.43 494.38 498.72 eigval : 502.06 510.86 511.34 516.47 520.53 531.32 eigval : 538.95 554.18 560.02 573.49 576.51 579.21 eigval : 588.49 598.92 606.69 613.54 627.52 634.70 eigval : 642.71 648.47 655.77 666.45 711.87 739.52 eigval : 748.70 756.27 760.54 763.37 767.29 787.86 eigval : 794.23 794.70 797.37 798.28 800.59 805.47 eigval : 816.84 825.05 825.95 863.95 865.31 878.13 eigval : 878.55 882.49 892.45 895.31 896.05 898.07 eigval : 898.15 900.93 906.64 907.84 913.67 916.94 eigval : 922.40 928.20 936.75 944.95 955.47 983.30 eigval : 985.81 993.07 997.03 1028.26 1033.86 1038.94 eigval : 1040.72 1055.85 1063.91 1065.68 1066.83 1069.30 eigval : 1070.38 1074.64 1076.06 1079.25 1081.91 1086.52 eigval : 1088.75 1099.45 1105.28 1109.82 1113.38 1118.10 eigval : 1122.64 1123.84 1127.80 1128.92 1129.44 1134.36 eigval : 1144.85 1147.56 1170.24 1171.56 1178.57 1180.32 eigval : 1181.90 1185.99 1195.48 1198.58 1201.14 1205.71 eigval : 1209.34 1214.64 1214.99 1219.40 1219.71 1227.18 eigval : 1227.97 1229.56 1239.65 1246.96 1247.65 1251.54 eigval : 1252.53 1258.03 1261.00 1266.71 1278.65 1287.55 eigval : 1289.29 1294.02 1299.88 1309.93 1315.97 1317.60 eigval : 1319.13 1319.88 1321.38 1323.42 1325.93 1328.23 eigval : 1332.36 1333.97 1335.29 1337.05 1339.62 1342.26 eigval : 1343.89 1346.70 1348.93 1365.61 1371.85 1375.14 eigval : 1383.66 1390.26 1418.88 1422.77 1427.74 1431.36 eigval : 1435.80 1438.82 1442.27 1447.20 1449.44 1456.75 eigval : 1457.09 1458.47 1459.14 1461.01 1463.12 1465.14 eigval : 1467.40 1470.15 1472.77 1483.78 1485.84 1487.14 eigval : 1489.52 1514.75 1525.32 1528.40 1530.68 1559.71 eigval : 1562.65 1569.82 1588.12 2836.87 2850.88 2852.67 eigval : 2856.72 2869.12 2881.32 2884.47 2897.80 2898.88 eigval : 2899.66 2900.38 2905.70 2922.73 2926.16 2926.56 eigval : 2929.08 2929.35 2932.41 2937.26 2946.07 2947.43 eigval : 2948.74 2950.91 2954.60 2958.05 2983.57 2993.65 eigval : 3004.75 3007.23 3008.41 3037.58 3039.78 3056.14 eigval : 3060.94 3064.28 3069.91 3099.41 3107.59 3109.77 eigval : 3109.91 3117.46 3121.39 3129.29 3142.59 3206.59 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7919592 -21.5503 ... ... ... ... 132 2.0000 -0.4542971 -12.3621 133 2.0000 -0.4517043 -12.2915 134 2.0000 -0.4469944 -12.1633 135 2.0000 -0.4459487 -12.1349 136 2.0000 -0.4383151 -11.9272 137 2.0000 -0.4267459 -11.6123 138 2.0000 -0.4256456 -11.5824 139 2.0000 -0.4177452 -11.3674 140 2.0000 -0.4120657 -11.2129 141 2.0000 -0.4089809 -11.1289 142 2.0000 -0.4046368 -11.0107 143 2.0000 -0.4012822 -10.9194 144 0.9484 -0.3522810 -9.5861 (HOMO) 145 0.0516 -0.3467486 -9.4355 (LUMO) 146 0.0000 -0.3380226 -9.1981 147 -0.3121932 -8.4952 148 -0.3090803 -8.4105 149 -0.3037161 -8.2645 150 -0.2997822 -8.1575 151 -0.2946359 -8.0175 152 -0.2776840 -7.5562 153 -0.2721715 -7.4062 154 -0.2704213 -7.3585 155 -0.2292156 -6.2373 ... ... ... 270 1.6716437 45.4877 ------------------------------------------------------------- HL-Gap 0.0055323 Eh 0.1505 eV Fermi-level -0.3631429 Eh -9.8816 eV # Z covCN q C6AA α(0) 1 7 N 2.676 -0.245 26.385 7.629 2 42 Mo 5.131 0.509 363.429 39.210 3 7 N 2.679 -0.253 26.577 7.657 4 6 C 3.851 0.001 20.522 6.443 5 6 C 3.846 -0.019 20.874 6.499 6 7 N 3.557 -0.130 23.817 7.248 7 6 C 3.850 -0.021 20.914 6.505 8 6 C 3.855 -0.004 20.609 6.457 9 6 C 3.860 -0.020 20.893 6.500 10 6 C 3.848 -0.001 20.572 6.451 11 7 N 2.678 -0.237 26.187 7.600 12 1 H 0.923 0.075 2.028 2.227 13 1 H 0.923 0.066 2.126 2.280 14 1 H 0.924 0.094 1.842 2.122 15 1 H 0.924 0.091 1.872 2.139 16 1 H 0.923 0.076 2.018 2.221 17 1 H 0.923 0.071 2.076 2.253 18 1 H 0.924 0.092 1.860 2.133 19 1 H 0.924 0.091 1.871 2.139 20 1 H 0.923 0.068 2.106 2.269 21 1 H 0.923 0.066 2.134 2.284 22 1 H 0.924 0.089 1.888 2.149 23 1 H 0.924 0.089 1.885 2.147 24 6 C 3.814 0.007 20.450 6.436 25 6 C 3.799 -0.083 22.093 6.692 26 6 C 3.700 0.064 19.653 6.340 27 8 O 1.704 -0.236 17.911 5.714 28 6 C 2.863 0.241 22.981 7.858 29 7 N 1.833 -0.313 28.957 7.974 30 6 C 2.900 0.151 24.729 8.154 31 7 N 1.835 -0.279 28.093 7.855 32 6 C 2.991 0.096 25.855 8.341 33 6 C 2.924 -0.029 28.728 8.790 34 6 C 2.912 -0.042 29.042 8.837 35 6 C 2.905 0.061 26.629 8.461 36 7 N 1.835 -0.282 28.152 7.863 37 6 C 2.966 0.065 26.537 8.450 38 6 C 3.841 -0.001 20.567 6.451 39 6 C 3.799 -0.080 22.027 6.682 40 6 C 3.697 0.058 19.768 6.360 41 8 O 1.706 -0.214 17.561 5.658 42 6 C 2.854 0.249 22.830 7.831 43 7 N 1.831 -0.340 29.679 8.073 44 6 C 2.897 0.146 24.827 8.170 45 7 N 1.834 -0.276 28.006 7.842 46 6 C 2.990 0.087 26.052 8.373 47 6 C 2.922 -0.024 28.605 8.771 48 6 C 2.913 -0.029 28.727 8.789 49 6 C 2.911 0.066 26.514 8.443 50 7 N 1.836 -0.219 26.620 7.646 51 6 C 2.973 0.048 26.910 8.509 52 6 C 3.846 0.012 20.335 6.414 53 6 C 3.800 -0.079 22.000 6.678 54 6 C 3.700 0.070 19.557 6.324 55 8 O 1.704 -0.292 18.852 5.862 56 6 C 2.868 0.216 23.446 7.937 57 7 N 1.833 -0.336 29.579 8.059 58 6 C 2.899 0.150 24.746 8.156 59 7 N 1.837 -0.300 28.617 7.928 60 6 C 2.977 0.098 25.827 8.336 61 6 C 2.919 -0.065 29.627 8.926 62 6 C 2.908 -0.041 29.008 8.831 63 6 C 2.854 0.009 27.818 8.645 64 7 N 2.696 -0.128 23.775 7.242 65 6 C 2.919 0.031 27.316 8.571 66 1 H 0.923 0.058 2.221 2.331 67 1 H 0.924 0.054 2.274 2.358 68 1 H 0.925 0.088 1.894 2.152 69 1 H 0.924 0.076 2.023 2.224 70 1 H 0.924 0.080 1.980 2.200 71 1 H 0.923 0.084 1.937 2.176 72 1 H 0.925 0.063 2.165 2.301 73 1 H 0.926 0.078 2.003 2.213 74 1 H 0.926 0.071 2.080 2.255 75 1 H 0.925 0.038 2.469 2.457 76 1 H 0.924 0.075 2.032 2.229 77 1 H 0.923 0.058 2.225 2.332 78 1 H 0.924 0.089 1.887 2.148 79 1 H 0.923 0.070 2.083 2.257 80 1 H 0.924 0.052 2.299 2.371 81 1 H 0.924 0.099 1.790 2.092 82 1 H 0.925 0.036 2.508 2.477 83 1 H 0.926 0.081 1.970 2.195 84 1 H 0.926 0.083 1.945 2.181 85 1 H 0.925 0.075 2.034 2.230 86 1 H 0.924 0.052 2.290 2.367 87 1 H 0.923 0.049 2.331 2.388 88 1 H 0.923 0.085 1.933 2.174 89 1 H 0.925 0.084 1.936 2.176 90 1 H 0.924 0.056 2.252 2.347 91 1 H 0.924 0.064 2.154 2.295 92 1 H 0.925 0.049 2.336 2.390 93 1 H 0.926 0.076 2.016 2.220 94 1 H 0.926 0.081 1.971 2.195 95 1 H 0.926 0.056 2.249 2.345 96 7 N 1.837 -0.266 27.765 7.809 97 7 N 2.725 -0.203 25.408 7.486 98 1 H 0.860 0.221 1.005 1.571 99 1 H 0.859 0.204 1.088 1.634 100 1 H 0.859 0.197 1.121 1.659 Mol. C6AA /au·bohr⁶ : 121703.360758 Mol. C8AA /au·bohr⁸ : 3209654.656169 Mol. α(0) /au : 546.074244 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 3.376 -- 2 Mo 1.112 24 C 1.006 8 C 0.989 2 42 Mo 7.220 -- 96 N 2.013 11 N 1.141 1 N 1.112 3 N 1.109 6 N 0.420 97 N 0.244 3 7 N 3.368 -- 2 Mo 1.109 52 C 1.005 4 C 0.992 4 6 C 3.979 -- 3 N 0.992 5 C 0.991 20 H 0.956 21 H 0.946 5 6 C 3.963 -- 4 C 0.991 6 N 0.965 23 H 0.962 22 H 0.946 6 7 N 3.463 -- 5 C 0.965 9 C 0.963 7 C 0.963 2 Mo 0.420 7 6 C 3.962 -- 8 C 0.990 6 N 0.963 15 H 0.961 14 H 0.944 8 6 C 3.981 -- 7 C 0.990 1 N 0.989 12 H 0.955 13 H 0.943 9 6 C 3.962 -- 10 C 0.991 6 N 0.963 19 H 0.961 18 H 0.944 10 6 C 3.979 -- 11 N 0.993 9 C 0.991 16 H 0.954 17 H 0.944 11 7 N 3.390 -- 2 Mo 1.141 38 C 1.000 10 C 0.993 12 1 H 0.994 -- 8 C 0.955 13 1 H 0.995 -- 8 C 0.943 14 1 H 0.990 -- 7 C 0.944 15 1 H 0.991 -- 7 C 0.961 16 1 H 0.993 -- 10 C 0.954 17 1 H 0.994 -- 10 C 0.944 18 1 H 0.991 -- 9 C 0.944 19 1 H 0.991 -- 9 C 0.961 20 1 H 0.994 -- 4 C 0.956 21 1 H 0.994 -- 4 C 0.946 22 1 H 0.991 -- 5 C 0.946 23 1 H 0.991 -- 5 C 0.962 24 6 C 3.985 -- 1 N 1.006 25 C 0.981 66 H 0.957 67 H 0.938 25 6 C 3.983 -- 26 C 1.006 24 C 0.981 69 H 0.970 68 H 0.965 26 6 C 3.909 -- 25 C 1.006 70 H 0.963 27 O 0.921 71 H 0.916 27 8 O 2.331 -- 28 C 1.156 26 C 0.921 28 6 C 3.918 -- 29 N 1.415 37 C 1.161 27 O 1.156 29 7 N 3.031 -- 28 C 1.415 30 C 1.320 30 6 C 3.956 -- 31 N 1.540 29 N 1.320 72 H 0.954 31 7 N 3.040 -- 30 C 1.540 32 C 1.254 32 6 C 3.981 -- 33 C 1.275 37 C 1.258 31 N 1.254 33 6 C 3.951 -- 34 C 1.525 32 C 1.275 73 H 0.964 34 6 C 3.977 -- 33 C 1.525 35 C 1.337 74 H 0.966 35 6 C 3.965 -- 36 N 1.495 34 C 1.337 75 H 0.963 36 7 N 3.055 -- 35 C 1.495 37 C 1.291 37 6 C 3.978 -- 36 N 1.291 32 C 1.258 28 C 1.161 38 6 C 3.981 -- 11 N 1.000 39 C 0.981 76 H 0.963 77 H 0.938 39 6 C 3.982 -- 40 C 0.995 38 C 0.981 78 H 0.968 79 H 0.930 40 6 C 3.913 -- 39 C 0.995 80 H 0.966 81 H 0.964 41 O 0.936 41 8 O 2.361 -- 42 C 1.187 40 C 0.936 42 6 C 3.937 -- 43 N 1.409 41 O 1.187 51 C 1.150 43 7 N 3.046 -- 42 C 1.409 44 C 1.293 44 6 C 3.970 -- 45 N 1.574 43 N 1.293 82 H 0.954 45 7 N 3.054 -- 44 C 1.574 46 C 1.235 46 6 C 3.979 -- 47 C 1.278 51 C 1.264 45 N 1.235 47 6 C 3.983 -- 48 C 1.551 46 C 1.278 83 H 0.963 50 N 0.106 48 6 C 3.983 -- 47 C 1.551 49 C 1.312 84 H 0.964 49 6 C 3.971 -- 50 N 1.536 48 C 1.312 85 H 0.959 50 7 N 3.067 -- 49 C 1.536 51 C 1.312 47 C 0.106 51 6 C 3.983 -- 50 N 1.312 46 C 1.264 42 C 1.150 52 6 C 3.986 -- 3 N 1.005 53 C 0.981 87 H 0.960 86 H 0.932 53 6 C 3.985 -- 54 C 1.007 52 C 0.981 89 H 0.970 88 H 0.940 54 6 C 3.920 -- 53 C 1.007 90 H 0.967 91 H 0.966 55 O 0.935 55 8 O 2.211 -- 56 C 1.081 54 C 0.935 56 6 C 3.842 -- 57 N 1.329 65 C 1.278 55 O 1.081 57 7 N 2.971 -- 58 C 1.381 56 C 1.329 58 6 C 3.948 -- 59 N 1.478 57 N 1.381 92 H 0.955 59 7 N 2.971 -- 58 C 1.478 60 C 1.260 60 6 C 3.976 -- 61 C 1.306 59 N 1.260 65 C 1.235 61 6 C 3.720 -- 62 C 1.338 60 C 1.306 93 H 0.966 62 6 C 3.953 -- 63 C 1.531 61 C 1.338 94 H 0.963 63 6 C 3.801 -- 62 C 1.531 64 N 1.195 95 H 0.965 64 7 N 3.389 -- 63 C 1.195 65 C 1.151 98 H 0.884 65 6 C 3.908 -- 56 C 1.278 60 C 1.235 64 N 1.151 66 1 H 0.996 -- 24 C 0.957 67 1 H 0.996 -- 24 C 0.938 68 1 H 0.991 -- 25 C 0.965 69 1 H 0.993 -- 25 C 0.970 70 1 H 0.993 -- 26 C 0.963 71 1 H 0.991 -- 26 C 0.916 72 1 H 0.995 -- 30 C 0.954 73 1 H 0.993 -- 33 C 0.964 74 1 H 0.994 -- 34 C 0.966 75 1 H 0.998 -- 35 C 0.963 76 1 H 0.994 -- 38 C 0.963 77 1 H 0.995 -- 38 C 0.938 78 1 H 0.992 -- 39 C 0.968 79 1 H 0.994 -- 39 C 0.930 80 1 H 0.997 -- 40 C 0.966 81 1 H 0.988 -- 40 C 0.964 82 1 H 0.998 -- 44 C 0.954 83 1 H 0.993 -- 47 C 0.963 84 1 H 0.993 -- 48 C 0.964 85 1 H 0.994 -- 49 C 0.959 86 1 H 0.996 -- 52 C 0.932 87 1 H 0.997 -- 52 C 0.960 88 1 H 0.992 -- 53 C 0.940 89 1 H 0.992 -- 53 C 0.970 90 1 H 0.994 -- 54 C 0.967 91 1 H 0.993 -- 54 C 0.966 92 1 H 0.997 -- 58 C 0.955 93 1 H 0.994 -- 61 C 0.966 94 1 H 0.993 -- 62 C 0.963 95 1 H 0.996 -- 63 C 0.965 96 7 N 3.394 -- 2 Mo 2.013 97 N 1.173 97 7 N 3.299 -- 96 N 1.173 100 H 0.883 99 H 0.869 2 Mo 0.244 98 1 H 0.950 -- 64 N 0.884 99 1 H 0.957 -- 97 N 0.869 100 1 H 0.960 -- 97 N 0.883 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -3.365 3.464 9.828 full: -3.480 3.686 9.482 27.329 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -102.591 -26.701 -35.179 -63.369 60.268 137.770 q+dip: -101.256 -31.721 -38.817 -59.660 60.632 140.073 full: -106.562 -31.349 -34.004 -57.745 58.877 140.566 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 831.8023776 center of mass at/Å : -5.4340086 0.6801982 3.1409314 moments of inertia/u·Å² : 0.8817175E+04 0.1109807E+05 0.1500718E+05 rotational constants/cm⁻¹ : 0.1911908E-02 0.1518970E-02 0.1123305E-02 * 107 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9228208 (max) 2 42 Mo 3 7 N 1.9021382 3 7 N 4 6 C 1.4537534 4 6 C 5 6 C 1.5269555 5 6 C 6 7 N 1.4733490 6 7 N 7 6 C 1.4732664 1 7 N 8 6 C 1.4558789 7 6 C 8 6 C 1.5261738 6 7 N 9 6 C 1.4733555 9 6 C 10 6 C 1.5256286 2 42 Mo 11 7 N 1.9077879 10 6 C 11 7 N 1.4522560 8 6 C 12 1 H 1.0987846 8 6 C 13 1 H 1.1009194 7 6 C 14 1 H 1.0946705 7 6 C 15 1 H 1.0966664 10 6 C 16 1 H 1.0987489 10 6 C 17 1 H 1.1014009 9 6 C 18 1 H 1.0951756 9 6 C 19 1 H 1.0967934 4 6 C 20 1 H 1.0989328 4 6 C 21 1 H 1.1006999 5 6 C 22 1 H 1.0949304 5 6 C 23 1 H 1.0967366 1 7 N 24 6 C 1.4467123 24 6 C 25 6 C 1.5422239 25 6 C 26 6 C 1.5234827 26 6 C 27 8 O 1.4355999 27 8 O 28 6 C 1.3260660 28 6 C 29 7 N 1.3171512 29 7 N 30 6 C 1.3376656 30 6 C 31 7 N 1.2989913 31 7 N 32 6 C 1.3528318 32 6 C 33 6 C 1.4096581 33 6 C 34 6 C 1.3730456 34 6 C 35 6 C 1.4007702 35 6 C 36 7 N 1.3144308 28 6 C 37 6 C 1.4318507 32 6 C 37 6 C 1.4159763 36 7 N 37 6 C 1.3469388 11 7 N 38 6 C 1.4511777 38 6 C 39 6 C 1.5393838 39 6 C 40 6 C 1.5289875 40 6 C 41 8 O 1.4252273 41 8 O 42 6 C 1.3156476 42 6 C 43 7 N 1.3215332 43 7 N 44 6 C 1.3475767 44 6 C 45 7 N 1.2925578 45 7 N 46 6 C 1.3579680 46 6 C 47 6 C 1.4095079 47 6 C 48 6 C 1.3708269 48 6 C 49 6 C 1.4079471 49 6 C 50 7 N 1.3069149 42 6 C 51 6 C 1.4354045 46 6 C 51 6 C 1.4150502 50 7 N 51 6 C 1.3410235 3 7 N 52 6 C 1.4451977 52 6 C 53 6 C 1.5398515 53 6 C 54 6 C 1.5216315 54 6 C 55 8 O 1.4309754 55 8 O 56 6 C 1.3496071 56 6 C 57 7 N 1.3324452 57 7 N 58 6 C 1.3254461 58 6 C 59 7 N 1.3091013 59 7 N 60 6 C 1.3523660 60 6 C 61 6 C 1.4020285 61 6 C 62 6 C 1.4028203 62 6 C 63 6 C 1.3654873 63 6 C 64 7 N 1.3677400 56 6 C 65 6 C 1.3999761 60 6 C 65 6 C 1.4199950 64 7 N 65 6 C 1.3726740 24 6 C 66 1 H 1.1002068 24 6 C 67 1 H 1.0943352 25 6 C 68 1 H 1.0898917 25 6 C 69 1 H 1.0902805 26 6 C 70 1 H 1.0943733 26 6 C 71 1 H 1.1023685 30 6 C 72 1 H 1.0820137 33 6 C 73 1 H 1.0780808 34 6 C 74 1 H 1.0779127 35 6 C 75 1 H 1.0825611 38 6 C 76 1 H 1.0959209 38 6 C 77 1 H 1.0986456 39 6 C 78 1 H 1.0911587 39 6 C 79 1 H 1.0986640 40 6 C 80 1 H 1.0951996 40 6 C 81 1 H 1.0919360 44 6 C 82 1 H 1.0838635 47 6 C 83 1 H 1.0787239 48 6 C 84 1 H 1.0782957 49 6 C 85 1 H 1.0815348 52 6 C 86 1 H 1.0953308 52 6 C 87 1 H 1.0995792 53 6 C 88 1 H 1.0988246 53 6 C 89 1 H 1.0893584 54 6 C 90 1 H 1.0948916 54 6 C 91 1 H 1.0957051 58 6 C 92 1 H 1.0820164 61 6 C 93 1 H 1.0753026 62 6 C 94 1 H 1.0774012 63 6 C 95 1 H 1.0770410 2 42 Mo 96 7 N 1.7285347 96 7 N 97 7 N 1.3279054 64 7 N 98 1 H 1.0198166 (min) 97 7 N 99 1 H 1.0339291 97 7 N 100 1 H 1.0289939 * 7 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 42 1.0915685 1.1023685 1.0753026 6 C 6 C 24 1.4514443 1.5422239 1.3654873 1 H 7 N 3 1.0275799 1.0339291 1.0198166 6 C 7 N 27 1.3748260 1.4733555 1.2925578 7 N 7 N 1 1.3279054 1.3279054 1.3279054 6 C 8 O 6 1.3805206 1.4355999 1.3156476 7 N 42 Mo 4 1.8653204 1.9228208 1.7285347 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 0.00 0.00 0.00 0.00 0.00 eigval : 4.25 11.54 13.86 19.41 25.32 27.30 eigval : 31.91 35.84 39.36 45.24 50.79 52.89 eigval : 59.97 72.11 73.69 78.84 84.53 93.00 eigval : 100.47 113.63 118.26 127.41 138.81 142.94 eigval : 152.23 155.57 159.01 163.19 171.17 177.80 eigval : 183.73 192.71 196.10 200.81 214.51 218.56 eigval : 226.05 227.81 232.39 245.80 249.34 257.74 eigval : 264.69 273.93 277.57 288.17 294.17 305.04 eigval : 307.50 312.41 341.01 357.34 364.76 372.51 eigval : 378.68 386.04 389.65 397.02 414.05 424.52 eigval : 428.14 435.70 449.38 451.43 455.11 459.61 eigval : 461.15 469.97 477.00 489.43 494.38 498.72 eigval : 502.06 510.86 511.34 516.47 520.53 531.32 eigval : 538.95 554.18 560.02 573.49 576.51 579.21 eigval : 588.49 598.92 606.69 613.54 627.52 634.70 eigval : 642.71 648.47 655.77 666.45 711.87 739.52 eigval : 748.70 756.27 760.54 763.37 767.29 787.86 eigval : 794.23 794.70 797.37 798.28 800.59 805.47 eigval : 816.84 825.05 825.95 863.95 865.31 878.13 eigval : 878.55 882.49 892.45 895.31 896.05 898.07 eigval : 898.15 900.93 906.64 907.84 913.67 916.94 eigval : 922.40 928.20 936.75 944.95 955.47 983.30 eigval : 985.81 993.07 997.03 1028.26 1033.86 1038.94 eigval : 1040.72 1055.85 1063.91 1065.68 1066.83 1069.30 eigval : 1070.38 1074.64 1076.06 1079.25 1081.91 1086.52 eigval : 1088.75 1099.45 1105.28 1109.82 1113.38 1118.10 eigval : 1122.64 1123.84 1127.80 1128.92 1129.44 1134.36 eigval : 1144.85 1147.56 1170.24 1171.56 1178.57 1180.32 eigval : 1181.90 1185.99 1195.48 1198.58 1201.14 1205.71 eigval : 1209.34 1214.64 1214.99 1219.40 1219.71 1227.18 eigval : 1227.97 1229.56 1239.65 1246.96 1247.65 1251.54 eigval : 1252.53 1258.03 1261.00 1266.71 1278.65 1287.55 eigval : 1289.29 1294.02 1299.88 1309.93 1315.97 1317.60 eigval : 1319.13 1319.88 1321.38 1323.42 1325.93 1328.23 eigval : 1332.36 1333.97 1335.29 1337.05 1339.62 1342.26 eigval : 1343.89 1346.70 1348.93 1365.61 1371.85 1375.14 eigval : 1383.66 1390.26 1418.88 1422.77 1427.74 1431.36 eigval : 1435.80 1438.82 1442.27 1447.20 1449.44 1456.75 eigval : 1457.09 1458.47 1459.14 1461.01 1463.12 1465.14 eigval : 1467.40 1470.15 1472.77 1483.78 1485.84 1487.14 eigval : 1489.52 1514.75 1525.32 1528.40 1530.68 1559.71 eigval : 1562.65 1569.82 1588.12 2836.87 2850.88 2852.67 eigval : 2856.72 2869.12 2881.32 2884.47 2897.80 2898.88 eigval : 2899.66 2900.38 2905.70 2922.73 2926.16 2926.56 eigval : 2929.08 2929.35 2932.41 2937.26 2946.07 2947.43 eigval : 2948.74 2950.91 2954.60 2958.05 2983.57 2993.65 eigval : 3004.75 3007.23 3008.41 3037.58 3039.78 3056.14 eigval : 3060.94 3064.28 3069.91 3099.41 3107.59 3109.77 eigval : 3109.91 3117.46 3121.39 3129.29 3142.59 3206.59 reduced masses (amu) 1: 14.50 2: 24.49 3: 12.93 4: 14.73 5: 21.31 6: 21.73 7: 14.03 8: 14.07 9: 13.22 10: 11.90 11: 12.62 12: 12.27 13: 11.97 14: 13.16 15: 16.80 16: 16.05 17: 11.57 18: 15.49 19: 16.92 20: 12.40 21: 12.81 22: 21.17 23: 23.79 24: 11.97 25: 14.26 26: 11.76 27: 12.55 28: 10.11 29: 13.30 30: 15.39 31: 13.79 32: 12.18 33: 11.48 34: 12.87 35: 12.07 36: 11.74 37: 13.78 38: 12.85 39: 15.96 40: 11.51 41: 13.60 42: 10.63 43: 20.07 44: 11.44 45: 12.98 46: 12.10 47: 13.03 48: 11.17 49: 13.18 50: 11.22 51: 13.80 52: 10.15 53: 14.30 54: 11.82 55: 21.77 56: 21.16 57: 11.05 58: 12.80 59: 11.19 60: 10.20 61: 10.66 62: 10.65 63: 10.56 64: 11.31 65: 16.10 66: 10.69 67: 14.53 68: 10.15 69: 10.68 70: 13.21 71: 10.26 72: 11.93 73: 12.15 74: 13.57 75: 17.30 76: 10.00 77: 10.90 78: 11.81 79: 11.45 80: 10.89 81: 12.25 82: 9.37 83: 11.86 84: 12.53 85: 11.82 86: 16.10 87: 15.50 88: 11.05 89: 11.24 90: 10.36 91: 10.80 92: 10.97 93: 11.72 94: 10.92 95: 11.28 96: 11.60 97: 11.61 98: 11.89 99: 11.62 100: 28.08 101: 11.42 102: 3.98 103: 10.17 104: 12.03 105: 9.64 106: 11.86 107: 10.29 108: 3.94 109: 6.07 110: 4.58 111: 4.14 112: 6.29 113: 7.63 114: 4.20 115: 11.50 116: 11.70 117: 11.76 118: 5.09 119: 5.22 120: 7.36 121: 9.42 122: 3.52 123: 4.33 124: 6.87 125: 4.44 126: 10.99 127: 9.21 128: 5.92 129: 9.25 130: 4.22 131: 4.55 132: 4.32 133: 3.66 134: 3.73 135: 9.01 136: 9.07 137: 9.20 138: 8.63 139: 8.82 140: 11.57 141: 7.01 142: 7.58 143: 7.98 144: 9.52 145: 7.72 146: 8.85 147: 9.07 148: 7.94 149: 7.52 150: 7.37 151: 7.56 152: 7.93 153: 7.42 154: 8.24 155: 8.81 156: 9.44 157: 8.48 158: 9.08 159: 6.94 160: 9.67 161: 8.96 162: 9.78 163: 8.24 164: 6.98 165: 7.77 166: 5.93 167: 6.94 168: 7.94 169: 8.75 170: 7.46 171: 2.77 172: 2.90 173: 3.29 174: 5.05 175: 4.32 176: 7.33 177: 7.84 178: 5.05 179: 6.35 180: 7.82 181: 8.99 182: 4.88 183: 4.14 184: 5.62 185: 5.48 186: 5.01 187: 5.03 188: 5.03 189: 3.14 190: 3.02 191: 6.02 192: 4.13 193: 2.63 194: 6.44 195: 4.26 196: 3.14 197: 6.56 198: 10.15 199: 4.59 200: 10.35 201: 6.81 202: 4.93 203: 3.82 204: 6.29 205: 9.33 206: 3.81 207: 3.95 208: 8.34 209: 4.32 210: 7.67 211: 5.75 212: 4.27 213: 4.88 214: 8.19 215: 5.72 216: 4.64 217: 4.07 218: 4.74 219: 8.75 220: 10.92 221: 10.60 222: 10.53 223: 11.17 224: 10.84 225: 11.07 226: 7.99 227: 2.42 228: 10.51 229: 2.99 230: 5.99 231: 3.94 232: 5.69 233: 5.65 234: 2.52 235: 2.09 236: 2.47 237: 2.20 238: 8.25 239: 8.75 240: 2.18 241: 9.90 242: 10.49 243: 2.77 244: 2.64 245: 1.91 246: 2.42 247: 1.89 248: 11.23 249: 11.95 250: 11.70 251: 11.99 252: 11.74 253: 12.12 254: 11.98 255: 12.06 256: 1.75 257: 1.87 258: 1.86 259: 1.88 260: 1.74 261: 1.73 262: 1.77 263: 1.62 264: 1.61 265: 1.63 266: 1.55 267: 1.71 268: 1.93 269: 1.77 270: 1.77 271: 1.77 272: 1.69 273: 1.71 274: 1.68 275: 1.70 276: 1.69 277: 1.53 278: 1.70 279: 1.70 280: 1.71 281: 1.74 282: 1.77 283: 1.99 284: 1.77 285: 1.51 286: 1.78 287: 1.77 288: 1.80 289: 1.79 290: 1.79 291: 1.81 292: 1.80 293: 1.80 294: 1.89 295: 1.79 296: 1.90 297: 1.88 298: 1.83 299: 1.85 300: 1.86 IR intensities (km·mol⁻¹) 1: 4.95 2: 0.57 3: 8.77 4: 1.84 5: 1.40 6: 1.19 7: 10.92 8: 0.45 9: 9.57 10: 31.62 11: 0.77 12: 1.00 13: 6.19 14: 5.82 15: 1.81 16: 3.65 17: 1.17 18: 1.39 19: 0.87 20: 3.21 21: 2.51 22: 9.07 23: 8.14 24: 34.58 25: 16.03 26: 1.63 27: 0.43 28: 57.20 29: 9.59 30: 14.54 31: 6.69 32: 2.19 33: 2.45 34: 9.97 35: 4.20 36: 12.04 37: 11.39 38: 22.83 39: 22.88 40: 2.52 41: 24.97 42: 9.11 43: 5.10 44: 4.17 45: 5.28 46: 0.34 47: 49.02 48: 40.82 49: 4.81 50: 40.98 51: 4.59 52: 5.27 53: 71.74 54: 24.10 55: 7.87 56: 5.11 57: 16.69 58: 20.11 59: 7.21 60: 3.06 61: 17.20 62: 26.06 63: 28.37 64: 9.32 65: 35.76 66: 19.94 67: 44.53 68: 2.56 69: 1.25 70: 26.68 71: 5.14 72: 2.65 73: 0.77 74:100.59 75:329.48 76:207.45 77: 63.73 78: 16.67 79:115.10 80:305.26 81: 78.81 82: 34.53 83: 20.23 84: 17.26 85: 6.45 86: 11.58 87: 83.69 88: 20.21 89: 21.85 90: 27.57 91: 59.83 92: 44.96 93: 11.39 94: 58.37 95:117.81 96: 32.45 97: 17.61 98: 37.39 99:114.72 100: 36.27 101: 16.99 102: 6.54 103: 64.17 104: 23.38 105:160.91 106: 13.02 107: 75.81 108: 10.79 109: 19.39 110: 33.61 111: 40.32 112: 27.58 113: 69.11 114: 9.18 115: 7.13 116: 21.34 117: 5.91 118: 9.00 119: 5.24 120: 40.97 121: 51.91 122: 11.96 123: 8.06 124: 37.85 125: 95.17 126: 21.27 127:194.26 128: 25.97 129: 50.60 130: 48.43 131:452.32 132: 34.63 133: 4.75 134: 0.50 135: 81.36 136: 41.60 137: 28.48 138: 16.54 139: 15.06 140: 13.61 141:162.08 142: 28.60 143: 32.31 144: 8.36 145: 0.73 146: 70.56 147: 5.77 148: 53.30 149:122.95 150: 56.58 151: 12.80 152: 8.29 153: 10.13 154: 14.61 155: 43.14 156:208.26 157: 15.21 158:316.58 159: 53.23 160: 74.86 161:166.75 162: 19.67 163: 30.15 164:101.23 165: 55.25 166: 37.76 167: 52.52 168:232.12 169: 16.90 170: 3.84 171: 69.60 172: 64.45 173: 37.28 174:152.74 175: 62.47 176: 10.38 177: 71.39 178: 62.51 179:131.81 180: 5.96 181: 9.28 182: 83.02 183: 28.29 184: 29.12 185: 22.06 186: 38.59 187: 19.26 188: 4.36 189: 25.56 190: 1.64 191:460.12 192: 39.74 193: 16.96 194:101.56 195: 13.18 196: 45.89 197: 5.07 198:108.67 199:459.74 200: 47.75 201:810.79 202:160.38 203: 40.66 204: 41.20 205:143.97 206: 3.26 207: 24.85 208: 15.95 209: 63.86 210: 32.21 211:195.19 212: 13.58 213: 44.81 214: 59.33 215: 89.46 216: 24.31 217: 2.88 218: 21.84 219:358.20 220:137.10 221: 56.48 222: 38.27 223: 7.75 224:100.51 225:357.98 226:356.16 227: 63.25 228:458.26 229: 44.07 230:183.06 231:163.41 232:111.24 233:227.85 234:215.44 235: 86.83 236: 35.18 237: 13.38 238:214.84 239:137.79 240: 27.54 241:534.14 242:280.77 243:118.12 244: 35.91 245: 43.59 246: 22.02 247: 13.14 248:253.38 249: 8.30 250:218.30 251:104.02 252:144.38 253: 76.15 254: 82.44 255:131.97 256: 23.89 257: 13.94 258: 12.05 259: 35.54 260:154.85 261: 64.17 262: 28.46 263: 69.10 264: 10.86 265: 52.31 266: 84.26 267:227.35 268: 21.70 269: 34.07 270: 4.70 271:230.74 272: 35.01 273:496.36 274:201.36 275: 15.81 276: 15.45 277:507.90 278: 16.44 279:233.58 280:120.42 281: 82.10 282: 9.43 283: 27.19 284: 21.52 285:479.38 286:184.33 287:651.06 288: 81.33 289:152.12 290: 6.46 291: 4.01 292: 4.70 293: 17.43 294: 19.92 295: 7.56 296: 9.80 297: 16.44 298:725.07 299: 28.09 300:****** Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 280: 0.00 281: 0.00 282: 0.00 283: 0.00 284: 0.00 285: 0.00 286: 0.00 287: 0.00 288: 0.00 289: 0.00 290: 0.00 291: 0.00 292: 0.00 293: 0.00 294: 0.00 295: 0.00 296: 0.00 297: 0.00 298: 0.00 299: 0.00 300: 0.00 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 294 : : # imaginary freq. 0 : : linear? false : : only rotor calc. false : : symmetry c1 : : rotational number 1 : : scaling factor 1.0000000 : : rotor cutoff 50.0000000 cm⁻¹ : : imag. cutoff -20.0000000 cm⁻¹ : :.................................................: mode ω/cm⁻¹ T·S(HO)/kcal·mol⁻¹ T·S(FR)/kcal·mol⁻¹ T·S(vib) ------------------------------------------------------------------------ 1 4.25 -2.89536 ( 0.01%) -1.78669 ( 99.99%) -1.78675 2 11.54 -2.30353 ( 0.28%) -1.49081 ( 99.72%) -1.49311 3 13.86 -2.19505 ( 0.59%) -1.43656 ( 99.41%) -1.44101 4 19.41 -1.99567 ( 2.22%) -1.33682 ( 97.78%) -1.35146 5 25.32 -1.83833 ( 6.17%) -1.25808 ( 93.83%) -1.29390 6 27.30 -1.79374 ( 8.17%) -1.23576 ( 91.83%) -1.28132 7 31.91 -1.70160 ( 14.22%) -1.18961 ( 85.78%) -1.26244 8 35.84 -1.63284 ( 20.89%) -1.15516 ( 79.11%) -1.25494 9 39.36 -1.57746 ( 27.75%) -1.12739 ( 72.25%) -1.25231 10 45.24 -1.49535 ( 40.12%) -1.08619 ( 59.88%) -1.25035 11 50.79 -1.42711 ( 51.56%) -1.05192 ( 48.44%) -1.24536 12 52.89 -1.40323 ( 55.59%) -1.03992 ( 44.41%) -1.24187 13 59.97 -1.32919 ( 67.42%) -1.00267 ( 32.58%) -1.22282 14 72.11 -1.22087 ( 81.23%) -0.94806 ( 18.77%) -1.16966 15 73.69 -1.20820 ( 82.51%) -0.94166 ( 17.49%) -1.16158 16 78.84 -1.16859 ( 86.08%) -0.92162 ( 13.92%) -1.13420 17 84.53 -1.12786 ( 89.09%) -0.90099 ( 10.91%) -1.10311 18 93.00 -1.07213 ( 92.29%) -0.87270 ( 7.71%) -1.05675 19 100.47 -1.02716 ( 94.22%) -0.84981 ( 5.78%) -1.01691 20 113.63 -0.95585 ( 96.39%) -0.81335 ( 3.61%) -0.95070 21 118.26 -0.93278 ( 96.90%) -0.80152 ( 3.10%) -0.92872 22 127.41 -0.88993 ( 97.68%) -0.77946 ( 2.32%) -0.88737 23 138.81 -0.84083 ( 98.34%) -0.75405 ( 1.66%) -0.83940 24 142.94 -0.82413 ( 98.52%) -0.74538 ( 1.48%) -0.82297 25 152.23 -0.78834 ( 98.85%) -0.72671 ( 1.15%) -0.78763 26 155.57 -0.77606 ( 98.94%) -0.72028 ( 1.06%) -0.77547 27 159.01 -0.76372 ( 99.03%) -0.71381 ( 0.97%) -0.76323 28 163.19 -0.74909 ( 99.13%) -0.70612 ( 0.87%) -0.74871 29 171.17 -0.72230 ( 99.28%) -0.69198 ( 0.72%) -0.72208 30 177.80 -0.70108 ( 99.38%) -0.68073 ( 0.62%) -0.70095 31 183.73 -0.68283 ( 99.45%) -0.67101 ( 0.55%) -0.68276 32 192.71 -0.65641 ( 99.55%) -0.65687 ( 0.45%) -0.65641 33 196.10 -0.64680 ( 99.58%) -0.65170 ( 0.42%) -0.64682 34 200.81 -0.63378 ( 99.62%) -0.64468 ( 0.38%) -0.63382 35 214.51 -0.59779 ( 99.71%) -0.62513 ( 0.29%) -0.59787 36 218.56 -0.58766 ( 99.73%) -0.61958 ( 0.27%) -0.58774 37 226.05 -0.56949 ( 99.76%) -0.60960 ( 0.24%) -0.56959 38 227.81 -0.56534 ( 99.77%) -0.60730 ( 0.23%) -0.56543 39 232.39 -0.55468 ( 99.79%) -0.60141 ( 0.21%) -0.55478 40 245.80 -0.52490 ( 99.83%) -0.58479 ( 0.17%) -0.52500 41 249.34 -0.51736 ( 99.84%) -0.58055 ( 0.16%) -0.51746 42 257.74 -0.50001 ( 99.86%) -0.57073 ( 0.14%) -0.50011 43 264.69 -0.48617 ( 99.87%) -0.56285 ( 0.13%) -0.48626 44 273.93 -0.46848 ( 99.89%) -0.55269 ( 0.11%) -0.46857 45 277.57 -0.46172 ( 99.89%) -0.54878 ( 0.11%) -0.46181 46 288.17 -0.44266 ( 99.91%) -0.53768 ( 0.09%) -0.44275 47 294.17 -0.43228 ( 99.92%) -0.53157 ( 0.08%) -0.43236 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.693E+24 29683.928 180.335 187.160 ROT 0.926E+08 888.752 2.981 39.434 INT 0.642E+32 30572.680 183.316 226.594 TR 0.232E+29 1481.254 4.968 46.012 TOT 32053.9338 188.2838 272.6056 1140.5818 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.510812E-01 0.838516E+00 0.129524E+00 0.708992E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -157.375386831326 Eh :: ::.................................................:: :: total energy -158.084378839035 Eh :: :: zero point energy 0.787434525021 Eh :: :: G(RRHO) w/o ZPVE -0.078442517312 Eh :: :: G(RRHO) contrib. 0.708992007709 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -158.084378839035 Eh | | TOTAL ENTHALPY -157.245863118997 Eh | | TOTAL FREE ENERGY -157.375386831326 Eh | | GRADIENT NORM 0.000339437290 Eh/α | | HOMO-LUMO GAP 0.150542557288 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:35:31.565 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 26.071 sec * cpu-time: 0 d, 0 h, 5 min, 8.469 sec * ratio c/w: 11.832 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.200 sec * cpu-time: 0 d, 0 h, 0 min, 2.349 sec * ratio c/w: 11.725 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 5.403 sec * cpu-time: 0 d, 0 h, 1 min, 4.797 sec * ratio c/w: 11.993 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 20.182 sec * cpu-time: 0 d, 0 h, 3 min, 58.759 sec * ratio c/w: 11.830 speedup