----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 09:48:58.972 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 1 --ohess -- orca.xyz hostname : node066 coordinate file : orca.xyz omp threads : 8 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 254 : : # atomic orbitals 250 : : # shells 144 : : # electrons 245 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? true : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -134.4904927 -0.134490E+03 0.903E-05 0.84 0.0 T 2 -134.4904927 0.175504E-09 0.117E-04 0.84 87.8 T 3 -134.4904927 -0.362149E-09 0.485E-05 0.84 211.7 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0633467 -28.9351 ... ... ... ... 117 2.0000 -0.4135512 -11.2533 118 2.0000 -0.4128879 -11.2353 119 2.0000 -0.4111646 -11.1884 120 2.0000 -0.3944151 -10.7326 121 2.0000 -0.3907822 -10.6337 122 2.0000 -0.3712751 -10.1029 123 1.0000 -0.3319530 -9.0329 (HOMO) 124 -0.3011025 -8.1934 (LUMO) 125 -0.2549404 -6.9373 126 -0.2536303 -6.9016 127 -0.2525924 -6.8734 128 -0.2432821 -6.6200 ... ... ... 250 1.8378314 50.0099 ------------------------------------------------------------- HL-Gap 0.0308505 Eh 0.8395 eV Fermi-level -0.3340709 Eh -9.0905 eV SCC (total) 0 d, 0 h, 0 min, 0.079 sec SCC setup ... 0 min, 0.002 sec ( 2.775%) Dispersion ... 0 min, 0.001 sec ( 1.901%) classical contributions ... 0 min, 0.000 sec ( 0.226%) integral evaluation ... 0 min, 0.009 sec ( 11.633%) iterations ... 0 min, 0.026 sec ( 33.478%) molecular gradient ... 0 min, 0.038 sec ( 48.657%) printout ... 0 min, 0.001 sec ( 1.301%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -132.786593824264 Eh :: :: total w/o Gsasa/hb -132.743326586255 Eh :: :: gradient norm 0.069916143031 Eh/a0 :: :: HOMO-LUMO gap 0.839484734181 eV :: ::.................................................:: :: SCC energy -134.490492667161 Eh :: :: -> isotropic ES 0.141561995536 Eh :: :: -> anisotropic ES -0.000290936256 Eh :: :: -> anisotropic XC 0.076239638249 Eh :: :: -> dispersion -0.128559116697 Eh :: :: -> Gsolv -0.096262870121 Eh :: :: -> Gelec -0.052995632113 Eh :: :: -> Gsasa -0.047791117880 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.698558614154 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000002676088 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 285 : : ANC micro-cycles 20 : : degrees of freedom 279 : :.................................................: : 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 9.9669877164629012E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010043 0.010086 0.010126 0.010213 0.010277 0.010357 0.010547 0.010642 0.010747 0.010859 0.010917 Highest eigenvalues 1.888566 1.890974 1.891273 1.949672 1.950083 1.951368 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -134.4904927 -0.134490E+03 0.433E-05 0.84 0.0 T 2 -134.4904927 0.187867E-10 0.531E-05 0.84 193.2 T 3 -134.4904927 -0.536886E-10 0.281E-05 0.84 365.5 T SCC iter. ... 0 min, 0.025 sec gradient ... 0 min, 0.038 sec * total energy : -132.7865938 Eh change -0.2935963E-10 Eh gradient norm : 0.0699161 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3288109 α lambda -0.1410716E-01 maximum displ.: 0.1041739 α in ANC's #169, #66, #21, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -134.5743124 -0.134574E+03 0.128E-01 0.89 0.0 T 2 -134.5742544 0.580171E-04 0.103E-01 0.90 1.0 T 3 -134.5744169 -0.162472E-03 0.758E-02 0.89 1.0 T 4 -134.5744819 -0.650014E-04 0.563E-02 0.88 1.0 T 5 -134.5745107 -0.287747E-04 0.118E-02 0.89 1.0 T 6 -134.5745117 -0.101123E-05 0.109E-02 0.89 1.0 T 7 -134.5745125 -0.864825E-06 0.542E-03 0.89 1.9 T 8 -134.5745130 -0.428886E-06 0.412E-03 0.89 2.5 T 9 -134.5745132 -0.217495E-06 0.323E-03 0.89 3.2 T 10 -134.5745133 -0.150591E-06 0.246E-03 0.89 4.2 T 11 -134.5745135 -0.221925E-06 0.105E-03 0.89 9.8 T 12 -134.5745136 -0.413766E-07 0.689E-04 0.89 14.9 T 13 -134.5745136 -0.112723E-08 0.528E-04 0.89 19.4 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.039 sec * total energy : -132.7961465 Eh change -0.9552680E-02 Eh gradient norm : 0.0267681 Eh/α predicted -0.7817074E-02 ( -18.17%) displ. norm : 0.3323452 α lambda -0.4078482E-02 maximum displ.: 0.1104113 α in ANC's #21, #66, #24, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -134.6141686 -0.134614E+03 0.764E-02 0.94 0.0 T 2 -134.6141571 0.114889E-04 0.625E-02 0.94 1.0 T 3 -134.6142171 -0.599841E-04 0.506E-02 0.94 1.0 T 4 -134.6142329 -0.158757E-04 0.304E-02 0.93 1.0 T 5 -134.6142467 -0.137674E-04 0.105E-02 0.94 1.0 T 6 -134.6142486 -0.185613E-05 0.811E-03 0.94 1.3 T 7 -134.6142491 -0.542613E-06 0.332E-03 0.94 3.1 T 8 -134.6142493 -0.156514E-06 0.273E-03 0.94 3.8 T 9 -134.6142493 -0.521781E-07 0.218E-03 0.94 4.7 T 10 -134.6142494 -0.113363E-06 0.140E-03 0.94 7.3 T 11 -134.6142495 -0.682460E-07 0.810E-04 0.94 12.7 T 12 -134.6142495 -0.234753E-07 0.586E-04 0.94 17.5 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.038 sec * total energy : -132.7986430 Eh change -0.2496541E-02 Eh gradient norm : 0.0080590 Eh/α predicted -0.2265969E-02 ( -9.24%) displ. norm : 0.2552065 α lambda -0.8904187E-03 maximum displ.: 0.1064833 α in ANC's #21, #24, #17, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -134.6179205 -0.134618E+03 0.484E-02 0.96 0.0 T 2 -134.6179175 0.299927E-05 0.546E-02 0.96 1.0 T 3 -134.6179260 -0.854981E-05 0.273E-02 0.96 1.0 T 4 -134.6179258 0.273975E-06 0.139E-02 0.96 1.0 T 5 -134.6179273 -0.154063E-05 0.419E-03 0.96 2.4 T 6 -134.6179274 -0.688218E-07 0.228E-03 0.96 4.5 T 7 -134.6179274 -0.725913E-07 0.147E-03 0.96 7.0 T 8 -134.6179275 -0.209178E-07 0.116E-03 0.96 8.8 T 9 -134.6179275 -0.138784E-07 0.770E-04 0.96 13.3 T 10 -134.6179275 -0.170205E-07 0.562E-04 0.96 18.2 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.038 sec * total energy : -132.7992937 Eh change -0.6506084E-03 Eh gradient norm : 0.0053445 Eh/α predicted -0.4742112E-03 ( -27.11%) displ. norm : 0.3346872 α lambda -0.6769727E-03 maximum displ.: 0.1351816 α in ANC's #10, #21, #17, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -134.6152337 -0.134615E+03 0.666E-02 0.98 0.0 T 2 -134.6152240 0.973356E-05 0.843E-02 0.97 1.0 T 3 -134.6152403 -0.163914E-04 0.344E-02 0.98 1.0 T 4 -134.6152384 0.198192E-05 0.212E-02 0.98 1.0 T 5 -134.6152418 -0.348120E-05 0.507E-03 0.98 2.0 T 6 -134.6152421 -0.275619E-06 0.182E-03 0.98 5.6 T 7 -134.6152421 -0.207101E-07 0.164E-03 0.98 6.2 T 8 -134.6152422 -0.321550E-07 0.105E-03 0.98 9.8 T 9 -134.6152422 -0.680780E-08 0.719E-04 0.98 14.3 T 10 -134.6152422 -0.186656E-07 0.461E-04 0.98 22.2 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.039 sec * total energy : -132.7997426 Eh change -0.4489106E-03 Eh gradient norm : 0.0050758 Eh/α predicted -0.3764047E-03 ( -16.15%) displ. norm : 0.2932741 α lambda -0.3781318E-03 maximum displ.: 0.1434172 α in ANC's #10, #21, #17, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -134.6122694 -0.134612E+03 0.580E-02 0.98 0.0 T 2 -134.6122658 0.358321E-05 0.559E-02 0.97 1.0 T 3 -134.6122752 -0.931111E-05 0.369E-02 0.98 1.0 T 4 -134.6122724 0.280896E-05 0.164E-02 0.98 1.0 T 5 -134.6122775 -0.513939E-05 0.631E-03 0.98 1.6 T 6 -134.6122776 -0.135466E-06 0.174E-03 0.98 5.9 T 7 -134.6122777 -0.754419E-07 0.997E-04 0.98 10.3 T 8 -134.6122777 -0.271953E-07 0.832E-04 0.98 12.3 T SCC iter. ... 0 min, 0.062 sec gradient ... 0 min, 0.038 sec * total energy : -132.7999520 Eh change -0.2094510E-03 Eh gradient norm : 0.0053800 Eh/α predicted -0.2053747E-03 ( -1.95%) displ. norm : 0.2226975 α lambda -0.2629918E-03 maximum displ.: 0.1241889 α in ANC's #10, #5, #1, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -134.6119715 -0.134612E+03 0.503E-02 0.98 0.0 T 2 -134.6119640 0.749216E-05 0.666E-02 0.97 1.0 T 3 -134.6119772 -0.131989E-04 0.250E-02 0.98 1.0 T 4 -134.6119725 0.474136E-05 0.171E-02 0.98 1.0 T 5 -134.6119780 -0.553949E-05 0.347E-03 0.98 3.0 T 6 -134.6119782 -0.118055E-06 0.142E-03 0.98 7.2 T 7 -134.6119782 -0.422533E-07 0.767E-04 0.98 13.4 T 8 -134.6119782 -0.142602E-07 0.671E-04 0.98 15.3 T SCC iter. ... 0 min, 0.062 sec gradient ... 0 min, 0.038 sec * total energy : -132.8001265 Eh change -0.1745039E-03 Eh gradient norm : 0.0034321 Eh/α predicted -0.1380204E-03 ( -20.91%) displ. norm : 0.1921794 α lambda -0.1771469E-03 maximum displ.: 0.1147018 α in ANC's #10, #5, #1, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -134.6141149 -0.134614E+03 0.395E-02 0.97 0.0 T 2 -134.6141122 0.267949E-05 0.418E-02 0.97 1.0 T 3 -134.6141159 -0.373827E-05 0.257E-02 0.97 1.0 T 4 -134.6141154 0.515079E-06 0.102E-02 0.97 1.0 T 5 -134.6141171 -0.171835E-05 0.145E-03 0.97 7.1 T 6 -134.6141172 -0.467180E-07 0.112E-03 0.97 9.2 T 7 -134.6141172 -0.349521E-07 0.736E-04 0.97 13.9 T 8 -134.6141172 -0.837159E-08 0.560E-04 0.97 18.3 T SCC iter. ... 0 min, 0.062 sec gradient ... 0 min, 0.038 sec * total energy : -132.8002686 Eh change -0.1420945E-03 Eh gradient norm : 0.0026122 Eh/α predicted -0.9184669E-04 ( -35.36%) displ. norm : 0.2773407 α lambda -0.2077860E-03 maximum displ.: 0.1612119 α in ANC's #10, #5, #1, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -134.6163477 -0.134616E+03 0.561E-02 0.97 0.0 T 2 -134.6163433 0.444865E-05 0.556E-02 0.96 1.0 T 3 -134.6163477 -0.442795E-05 0.392E-02 0.97 1.0 T 4 -134.6163490 -0.128624E-05 0.135E-02 0.97 1.0 T 5 -134.6163507 -0.167554E-05 0.207E-03 0.96 5.0 T 6 -134.6163507 -0.557070E-07 0.114E-03 0.96 9.0 T 7 -134.6163508 -0.265314E-07 0.863E-04 0.96 11.9 T 8 -134.6163508 -0.122333E-07 0.674E-04 0.96 15.2 T SCC iter. ... 0 min, 0.062 sec gradient ... 0 min, 0.038 sec * total energy : -132.8004370 Eh change -0.1683622E-03 Eh gradient norm : 0.0033397 Eh/α predicted -0.1118876E-03 ( -33.54%) displ. norm : 0.3650641 α lambda -0.2220273E-03 maximum displ.: 0.2086971 α in ANC's #10, #5, #1, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -134.6170894 -0.134617E+03 0.724E-02 0.96 0.0 T 2 -134.6170828 0.655140E-05 0.683E-02 0.96 1.0 T 3 -134.6170869 -0.411194E-05 0.545E-02 0.96 1.0 T 4 -134.6170917 -0.481505E-05 0.136E-02 0.96 1.0 T 5 -134.6170931 -0.137576E-05 0.355E-03 0.96 2.9 T 6 -134.6170932 -0.119013E-06 0.102E-03 0.96 10.0 T 7 -134.6170933 -0.740729E-08 0.916E-04 0.96 11.2 T 8 -134.6170933 -0.113257E-07 0.699E-04 0.96 14.7 T SCC iter. ... 0 min, 0.062 sec gradient ... 0 min, 0.038 sec * total energy : -132.8006243 Eh change -0.1872785E-03 Eh gradient norm : 0.0039801 Eh/α predicted -0.1258117E-03 ( -32.82%) displ. norm : 0.4636063 α lambda -0.2551035E-03 maximum displ.: 0.2607870 α in ANC's #10, #5, #1, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -134.6163590 -0.134616E+03 0.903E-02 0.96 0.0 T 2 -134.6163511 0.786554E-05 0.804E-02 0.96 1.0 T 3 -134.6163533 -0.217398E-05 0.714E-02 0.96 1.0 T 4 -134.6163620 -0.875528E-05 0.175E-02 0.96 1.0 T 5 -134.6163643 -0.227206E-05 0.518E-03 0.96 2.0 T 6 -134.6163646 -0.246366E-06 0.116E-03 0.96 8.9 T 7 -134.6163646 -0.529420E-08 0.117E-03 0.96 8.7 T 8 -134.6163646 -0.105495E-07 0.523E-04 0.96 19.6 T 9 -134.6163646 -0.346981E-08 0.385E-04 0.96 26.6 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.038 sec * total energy : -132.8008373 Eh change -0.2130580E-03 Eh gradient norm : 0.0039634 Eh/α predicted -0.1549670E-03 ( -27.27%) displ. norm : 0.5406729 α lambda -0.2643429E-03 maximum displ.: 0.2987771 α in ANC's #10, #5, #1, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -134.6148007 -0.134615E+03 0.102E-01 0.96 0.0 T 2 -134.6147934 0.728590E-05 0.838E-02 0.95 1.0 T 3 -134.6147894 0.403963E-05 0.850E-02 0.96 1.0 T 4 -134.6148042 -0.147999E-04 0.225E-02 0.96 1.0 T 5 -134.6148072 -0.305172E-05 0.630E-03 0.95 1.6 T 6 -134.6148076 -0.359899E-06 0.130E-03 0.95 7.9 T 7 -134.6148076 -0.174430E-08 0.137E-03 0.95 7.5 T 8 -134.6148076 -0.133772E-07 0.469E-04 0.95 21.9 T 9 -134.6148076 -0.367288E-08 0.345E-04 0.95 29.7 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.038 sec * total energy : -132.8010451 Eh change -0.2077855E-03 Eh gradient norm : 0.0036352 Eh/α predicted -0.1708122E-03 ( -17.79%) displ. norm : 0.4583440 α lambda -0.1973856E-03 maximum displ.: 0.2424251 α in ANC's #5, #10, #1, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -134.6144835 -0.134614E+03 0.803E-02 0.95 0.0 T 2 -134.6144805 0.295804E-05 0.615E-02 0.95 1.0 T 3 -134.6144755 0.505635E-05 0.657E-02 0.95 1.0 T 4 -134.6144857 -0.102321E-04 0.205E-02 0.95 1.0 T 5 -134.6144877 -0.199198E-05 0.537E-03 0.95 1.9 T 6 -134.6144879 -0.234538E-06 0.116E-03 0.95 8.9 T 7 -134.6144879 0.394465E-09 0.115E-03 0.95 8.9 T 8 -134.6144880 -0.150849E-07 0.481E-04 0.95 21.3 T 9 -134.6144880 -0.405248E-08 0.360E-04 0.95 28.5 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.038 sec * total energy : -132.8011963 Eh change -0.1511574E-03 Eh gradient norm : 0.0028889 Eh/α predicted -0.1194271E-03 ( -20.99%) displ. norm : 0.3877461 α lambda -0.1392106E-03 maximum displ.: 0.2111419 α in ANC's #5, #10, #1, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -134.6147181 -0.134615E+03 0.647E-02 0.95 0.0 T 2 -134.6147164 0.164858E-05 0.473E-02 0.95 1.0 T 3 -134.6147124 0.404177E-05 0.501E-02 0.95 1.0 T 4 -134.6147199 -0.754697E-05 0.103E-02 0.95 1.0 T 5 -134.6147208 -0.826140E-06 0.410E-03 0.95 2.5 T 6 -134.6147208 -0.821495E-07 0.102E-03 0.95 10.0 T 7 -134.6147208 -0.393845E-08 0.743E-04 0.95 13.8 T 8 -134.6147209 -0.133691E-07 0.505E-04 0.95 20.3 T SCC iter. ... 0 min, 0.062 sec gradient ... 0 min, 0.038 sec * total energy : -132.8013035 Eh change -0.1072556E-03 Eh gradient norm : 0.0024008 Eh/α predicted -0.8007183E-04 ( -25.34%) displ. norm : 0.3299571 α lambda -0.1033175E-03 maximum displ.: 0.1850452 α in ANC's #5, #1, #10, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -134.6156788 -0.134616E+03 0.524E-02 0.94 0.0 T 2 -134.6156774 0.137510E-05 0.397E-02 0.94 1.0 T 3 -134.6156756 0.179981E-05 0.410E-02 0.94 1.0 T 4 -134.6156798 -0.415536E-05 0.108E-02 0.94 1.0 T 5 -134.6156806 -0.776807E-06 0.205E-03 0.94 5.0 T 6 -134.6156806 -0.383783E-07 0.931E-04 0.94 11.0 T 7 -134.6156806 -0.949635E-08 0.580E-04 0.94 17.7 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.038 sec * total energy : -132.8013824 Eh change -0.7884164E-04 Eh gradient norm : 0.0020942 Eh/α predicted -0.5728507E-04 ( -27.34%) displ. norm : 0.2712143 α lambda -0.7425078E-04 maximum displ.: 0.1554482 α in ANC's #5, #1, #10, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -134.6162675 -0.134616E+03 0.430E-02 0.93 0.0 T 2 -134.6162661 0.147079E-05 0.358E-02 0.93 1.0 T 3 -134.6162658 0.232844E-06 0.346E-02 0.93 1.0 T 4 -134.6162679 -0.212265E-05 0.103E-02 0.93 1.0 T 5 -134.6162687 -0.785848E-06 0.127E-03 0.93 8.1 T 6 -134.6162687 -0.175843E-07 0.855E-04 0.93 12.0 T 7 -134.6162688 -0.109323E-07 0.495E-04 0.93 20.7 T SCC iter. ... 0 min, 0.055 sec gradient ... 0 min, 0.039 sec * total energy : -132.8014413 Eh change -0.5891031E-04 Eh gradient norm : 0.0018125 Eh/α predicted -0.3985789E-04 ( -32.34%) displ. norm : 0.3612053 α lambda -0.7331769E-04 maximum displ.: 0.2045662 α in ANC's #5, #1, #8, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -134.6186187 -0.134619E+03 0.578E-02 0.93 0.0 T 2 -134.6186088 0.984979E-05 0.705E-02 0.93 1.0 T 3 -134.6186204 -0.115776E-04 0.343E-02 0.93 1.0 T 4 -134.6186209 -0.483712E-06 0.125E-02 0.93 1.0 T 5 -134.6186222 -0.125659E-05 0.184E-03 0.93 5.6 T 6 -134.6186222 -0.485496E-07 0.110E-03 0.93 9.3 T 7 -134.6186222 -0.147295E-07 0.766E-04 0.93 13.4 T 8 -134.6186222 -0.481873E-08 0.459E-04 0.93 22.3 T SCC iter. ... 0 min, 0.062 sec gradient ... 0 min, 0.038 sec * total energy : -132.8015172 Eh change -0.7593291E-04 Eh gradient norm : 0.0028303 Eh/α predicted -0.3878526E-04 ( -48.92%) displ. norm : 0.2495889 α lambda -0.7394997E-04 maximum displ.: 0.1417444 α in ANC's #5, #1, #8, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -134.6167402 -0.134617E+03 0.423E-02 0.93 0.0 T 2 -134.6167374 0.272699E-05 0.397E-02 0.93 1.0 T 3 -134.6167389 -0.149463E-05 0.322E-02 0.93 1.0 T 4 -134.6167408 -0.185722E-05 0.105E-02 0.93 1.0 T 5 -134.6167414 -0.644445E-06 0.109E-03 0.93 9.4 T 6 -134.6167414 -0.155205E-07 0.884E-04 0.93 11.6 T 7 -134.6167414 -0.133026E-07 0.706E-04 0.93 14.5 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.038 sec * total energy : -132.8015704 Eh change -0.5325385E-04 Eh gradient norm : 0.0026152 Eh/α predicted -0.3928077E-04 ( -26.24%) displ. norm : 0.2750223 α lambda -0.8715182E-04 maximum displ.: 0.1474052 α in ANC's #5, #1, #8, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -134.6169523 -0.134617E+03 0.467E-02 0.93 0.0 T 2 -134.6169418 0.104864E-04 0.657E-02 0.93 1.0 T 3 -134.6169544 -0.126326E-04 0.243E-02 0.93 1.0 T 4 -134.6169543 0.834036E-07 0.145E-02 0.93 1.0 T 5 -134.6169552 -0.861838E-06 0.101E-03 0.93 10.2 T 6 -134.6169552 -0.218911E-07 0.627E-04 0.93 16.4 T 7 -134.6169552 -0.707362E-08 0.521E-04 0.93 19.7 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.038 sec * total energy : -132.8016405 Eh change -0.7004419E-04 Eh gradient norm : 0.0022008 Eh/α predicted -0.4687620E-04 ( -33.08%) displ. norm : 0.3409515 α lambda -0.8873036E-04 maximum displ.: 0.1818389 α in ANC's #5, #1, #8, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -134.6170493 -0.134617E+03 0.583E-02 0.94 0.0 T 2 -134.6170333 0.159915E-04 0.810E-02 0.93 1.0 T 3 -134.6170526 -0.192866E-04 0.306E-02 0.94 1.0 T 4 -134.6170524 0.223456E-06 0.196E-02 0.94 1.0 T 5 -134.6170539 -0.147998E-05 0.108E-03 0.94 9.5 T 6 -134.6170539 -0.323050E-07 0.710E-04 0.94 14.5 T 7 -134.6170539 -0.101858E-07 0.556E-04 0.94 18.5 T SCC iter. ... 0 min, 0.055 sec gradient ... 0 min, 0.039 sec * total energy : -132.8017063 Eh change -0.6576714E-04 Eh gradient norm : 0.0018460 Eh/α predicted -0.4952390E-04 ( -24.70%) displ. norm : 0.4212780 α lambda -0.5435698E-04 maximum displ.: 0.2315403 α in ANC's #5, #1, #8, ... * RMSD in coord.: 0.5351562 α energy gain -0.1511244E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9487405783815000E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010040 0.010093 0.010133 0.010225 0.010315 0.010420 0.010479 0.010681 0.010888 0.010960 0.011029 Highest eigenvalues 1.970503 1.971733 1.973971 2.027913 2.028853 2.029797 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -134.6166682 -0.134617E+03 0.673E-02 0.94 0.0 T 2 -134.6166529 0.152932E-04 0.829E-02 0.94 1.0 T 3 -134.6166703 -0.174247E-04 0.397E-02 0.94 1.0 T 4 -134.6166714 -0.103202E-05 0.203E-02 0.94 1.0 T 5 -134.6166729 -0.152112E-05 0.127E-03 0.94 8.1 T 6 -134.6166729 -0.482470E-07 0.822E-04 0.94 12.5 T 7 -134.6166729 -0.107803E-07 0.786E-04 0.94 13.0 T SCC iter. ... 0 min, 0.055 sec gradient ... 0 min, 0.039 sec * total energy : -132.8017604 Eh change -0.5418625E-04 Eh gradient norm : 0.0018760 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0531243 α lambda -0.3618645E-05 maximum displ.: 0.0259325 α in ANC's #14, #5, #19, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -134.6172117 -0.134617E+03 0.121E-02 0.94 0.0 T 2 -134.6172105 0.117598E-05 0.211E-02 0.94 1.0 T 3 -134.6172121 -0.153759E-05 0.486E-03 0.94 2.1 T 4 -134.6172120 0.890096E-07 0.478E-03 0.94 2.1 T 5 -134.6172121 -0.113566E-06 0.403E-04 0.94 25.5 T 6 -134.6172121 -0.396201E-08 0.279E-04 0.94 36.8 T SCC iter. ... 0 min, 0.047 sec gradient ... 0 min, 0.038 sec * total energy : -132.8017875 Eh change -0.2704201E-04 Eh gradient norm : 0.0006933 Eh/α predicted -0.1130961E-04 ( -58.18%) displ. norm : 0.1513456 α lambda -0.4025205E-04 maximum displ.: 0.0738361 α in ANC's #14, #5, #1, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -134.6168553 -0.134617E+03 0.321E-02 0.93 0.0 T 2 -134.6168453 0.100542E-04 0.597E-02 0.93 1.0 T 3 -134.6168581 -0.128202E-04 0.117E-02 0.93 1.0 T 4 -134.6168574 0.688754E-06 0.136E-02 0.93 1.0 T 5 -134.6168582 -0.806896E-06 0.140E-03 0.93 7.3 T 6 -134.6168582 -0.298573E-07 0.646E-04 0.93 15.9 T 7 -134.6168582 -0.499335E-08 0.544E-04 0.93 18.9 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.038 sec * total energy : -132.8018251 Eh change -0.3758280E-04 Eh gradient norm : 0.0015851 Eh/α predicted -0.2033414E-04 ( -45.90%) displ. norm : 0.1048817 α lambda -0.1618014E-04 maximum displ.: 0.0452270 α in ANC's #14, #5, #1, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -134.6166068 -0.134617E+03 0.267E-02 0.93 0.0 T 2 -134.6165992 0.766185E-05 0.542E-02 0.93 1.0 T 3 -134.6166087 -0.949247E-05 0.801E-03 0.93 1.3 T 4 -134.6166083 0.370652E-06 0.953E-03 0.93 1.1 T 5 -134.6166087 -0.413382E-06 0.573E-04 0.93 17.9 T 6 -134.6166087 -0.291539E-08 0.518E-04 0.93 19.8 T SCC iter. ... 0 min, 0.047 sec gradient ... 0 min, 0.038 sec * total energy : -132.8018398 Eh change -0.1476487E-04 Eh gradient norm : 0.0014487 Eh/α predicted -0.8131933E-05 ( -44.92%) displ. norm : 0.1332328 α lambda -0.1889876E-04 maximum displ.: 0.0613922 α in ANC's #5, #14, #1, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -134.6164659 -0.134616E+03 0.288E-02 0.93 0.0 T 2 -134.6164585 0.741176E-05 0.522E-02 0.93 1.0 T 3 -134.6164680 -0.954634E-05 0.110E-02 0.93 1.0 T 4 -134.6164673 0.680774E-06 0.106E-02 0.93 1.0 T 5 -134.6164681 -0.737397E-06 0.195E-03 0.93 5.3 T 6 -134.6164681 -0.519232E-07 0.437E-04 0.93 23.5 T 7 -134.6164681 -0.113687E-08 0.387E-04 0.93 26.5 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.039 sec * total energy : -132.8018562 Eh change -0.1641112E-04 Eh gradient norm : 0.0008681 Eh/α predicted -0.9528241E-05 ( -41.94%) displ. norm : 0.0829019 α lambda -0.1227531E-04 maximum displ.: 0.0433484 α in ANC's #5, #1, #10, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -134.6166314 -0.134617E+03 0.184E-02 0.93 0.0 T 2 -134.6166292 0.217118E-05 0.300E-02 0.93 1.0 T 3 -134.6166319 -0.269433E-05 0.806E-03 0.93 1.3 T 4 -134.6166318 0.104098E-06 0.532E-03 0.93 1.9 T 5 -134.6166319 -0.165446E-06 0.542E-04 0.93 18.9 T 6 -134.6166319 -0.287284E-08 0.429E-04 0.93 23.9 T SCC iter. ... 0 min, 0.047 sec gradient ... 0 min, 0.038 sec * total energy : -132.8018699 Eh change -0.1366732E-04 Eh gradient norm : 0.0006674 Eh/α predicted -0.6157210E-05 ( -54.95%) displ. norm : 0.1109376 α lambda -0.1295062E-04 maximum displ.: 0.0587570 α in ANC's #5, #1, #10, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -134.6166597 -0.134617E+03 0.215E-02 0.93 0.0 T 2 -134.6166585 0.125047E-05 0.266E-02 0.93 1.0 T 3 -134.6166600 -0.153304E-05 0.123E-02 0.93 1.0 T 4 -134.6166600 -0.238341E-07 0.558E-03 0.93 1.8 T 5 -134.6166602 -0.203913E-06 0.850E-04 0.93 12.1 T 6 -134.6166602 -0.106901E-07 0.498E-04 0.93 20.6 T SCC iter. ... 0 min, 0.046 sec gradient ... 0 min, 0.038 sec * total energy : -132.8018840 Eh change -0.1403947E-04 Eh gradient norm : 0.0010601 Eh/α predicted -0.6511994E-05 ( -53.62%) displ. norm : 0.1177739 α lambda -0.1068909E-04 maximum displ.: 0.0637242 α in ANC's #5, #1, #27, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -134.6167515 -0.134617E+03 0.211E-02 0.93 0.0 T 2 -134.6167512 0.276499E-06 0.171E-02 0.93 1.0 T 3 -134.6167511 0.140374E-06 0.171E-02 0.93 1.0 T 4 -134.6167516 -0.509137E-06 0.490E-03 0.93 2.1 T 5 -134.6167518 -0.223287E-06 0.807E-04 0.93 12.7 T 6 -134.6167518 -0.127366E-07 0.442E-04 0.93 23.2 T SCC iter. ... 0 min, 0.047 sec gradient ... 0 min, 0.038 sec * total energy : -132.8018963 Eh change -0.1233208E-04 Eh gradient norm : 0.0009509 Eh/α predicted -0.5381173E-05 ( -56.36%) displ. norm : 0.1442940 α lambda -0.1189500E-04 maximum displ.: 0.0799071 α in ANC's #5, #1, #27, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -134.6168635 -0.134617E+03 0.252E-02 0.93 0.0 T 2 -134.6168634 0.954612E-07 0.168E-02 0.93 1.0 T 3 -134.6168616 0.179716E-05 0.218E-02 0.93 1.0 T 4 -134.6168637 -0.214683E-05 0.305E-03 0.93 3.4 T 5 -134.6168639 -0.144360E-06 0.174E-03 0.93 5.9 T 6 -134.6168639 -0.159371E-07 0.453E-04 0.93 22.7 T 7 -134.6168639 0.256705E-09 0.364E-04 0.93 28.2 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.037 sec * total energy : -132.8019100 Eh change -0.1373125E-04 Eh gradient norm : 0.0007463 Eh/α predicted -0.6003125E-05 ( -56.28%) displ. norm : 0.1533882 α lambda -0.1102842E-04 maximum displ.: 0.0872259 α in ANC's #5, #1, #27, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -134.6168381 -0.134617E+03 0.268E-02 0.93 0.0 T 2 -134.6168379 0.296974E-06 0.187E-02 0.93 1.0 T 3 -134.6168357 0.215999E-05 0.264E-02 0.93 1.0 T 4 -134.6168383 -0.257180E-05 0.540E-03 0.93 1.9 T 5 -134.6168385 -0.191297E-06 0.105E-03 0.93 9.8 T 6 -134.6168385 -0.152718E-07 0.357E-04 0.93 28.7 T 7 -134.6168385 -0.697838E-09 0.325E-04 0.93 31.6 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.038 sec * total energy : -132.8019221 Eh change -0.1209672E-04 Eh gradient norm : 0.0006538 Eh/α predicted -0.5574425E-05 ( -53.92%) displ. norm : 0.1182056 α lambda -0.7195780E-05 maximum displ.: 0.0694488 α in ANC's #5, #1, #6, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -134.6168881 -0.134617E+03 0.202E-02 0.93 0.0 T 2 -134.6168878 0.278268E-06 0.154E-02 0.93 1.0 T 3 -134.6168872 0.613261E-06 0.184E-02 0.93 1.0 T 4 -134.6168881 -0.970146E-06 0.390E-03 0.93 2.6 T 5 -134.6168882 -0.102528E-06 0.500E-04 0.93 20.5 T 6 -134.6168882 -0.456865E-08 0.320E-04 0.93 32.0 T SCC iter. ... 0 min, 0.046 sec gradient ... 0 min, 0.038 sec * total energy : -132.8019302 Eh change -0.8110858E-05 Eh gradient norm : 0.0005025 Eh/α predicted -0.3624449E-05 ( -55.31%) displ. norm : 0.1009571 α lambda -0.5801377E-05 maximum displ.: 0.0600406 α in ANC's #5, #1, #6, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -134.6168286 -0.134617E+03 0.165E-02 0.93 0.0 T 2 -134.6168285 0.127193E-06 0.122E-02 0.93 1.0 T 3 -134.6168281 0.392154E-06 0.146E-02 0.93 1.0 T 4 -134.6168287 -0.574269E-06 0.326E-03 0.93 3.1 T 5 -134.6168288 -0.967311E-07 0.913E-04 0.93 11.2 T 6 -134.6168288 -0.488939E-08 0.293E-04 0.93 35.0 T SCC iter. ... 0 min, 0.047 sec gradient ... 0 min, 0.038 sec * total energy : -132.8019370 Eh change -0.6751744E-05 Eh gradient norm : 0.0003903 Eh/α predicted -0.2916073E-05 ( -56.81%) displ. norm : 0.1073905 α lambda -0.5974635E-05 maximum displ.: 0.0627055 α in ANC's #5, #1, #6, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -134.6167396 -0.134617E+03 0.165E-02 0.93 0.0 T 2 -134.6167396 0.245179E-07 0.110E-02 0.93 1.0 T 3 -134.6167388 0.733289E-06 0.153E-02 0.93 1.0 T 4 -134.6167396 -0.823222E-06 0.266E-03 0.93 3.9 T 5 -134.6167397 -0.722413E-07 0.116E-03 0.93 8.8 T 6 -134.6167397 -0.679492E-08 0.266E-04 0.93 38.6 T 7 -134.6167397 -0.788333E-09 0.223E-04 0.93 46.1 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.038 sec * total energy : -132.8019440 Eh change -0.6999209E-05 Eh gradient norm : 0.0004668 Eh/α predicted -0.3003061E-05 ( -57.09%) displ. norm : 0.1261538 α lambda -0.6383551E-05 maximum displ.: 0.0718717 α in ANC's #5, #1, #6, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -134.6166192 -0.134617E+03 0.190E-02 0.93 0.0 T 2 -134.6166192 -0.158534E-07 0.118E-02 0.93 1.0 T 3 -134.6166180 0.121165E-05 0.166E-02 0.93 1.0 T 4 -134.6166193 -0.129633E-05 0.177E-03 0.93 5.8 T 5 -134.6166194 -0.406639E-07 0.836E-04 0.93 12.3 T 6 -134.6166194 -0.341822E-08 0.210E-04 0.93 48.8 T SCC iter. ... 0 min, 0.047 sec gradient ... 0 min, 0.037 sec * total energy : -132.8019513 Eh change -0.7362312E-05 Eh gradient norm : 0.0005259 Eh/α predicted -0.3218201E-05 ( -56.29%) displ. norm : 0.1278661 α lambda -0.5894915E-05 maximum displ.: 0.0709307 α in ANC's #5, #1, #6, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -134.6165512 -0.134617E+03 0.195E-02 0.93 0.0 T 2 -134.6165511 0.128957E-06 0.146E-02 0.92 1.0 T 3 -134.6165506 0.490445E-06 0.183E-02 0.93 1.0 T 4 -134.6165513 -0.714780E-06 0.285E-03 0.93 3.6 T 5 -134.6165514 -0.564614E-07 0.897E-04 0.93 11.4 T 6 -134.6165514 -0.699893E-08 0.255E-04 0.93 40.2 T SCC iter. ... 0 min, 0.046 sec gradient ... 0 min, 0.038 sec * total energy : -132.8019580 Eh change -0.6705635E-05 Eh gradient norm : 0.0004429 Eh/α predicted -0.2969970E-05 ( -55.71%) displ. norm : 0.1192088 α lambda -0.5032126E-05 maximum displ.: 0.0644521 α in ANC's #5, #1, #6, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -134.6166178 -0.134617E+03 0.192E-02 0.93 0.0 T 2 -134.6166174 0.433913E-06 0.183E-02 0.92 1.0 T 3 -134.6166176 -0.275418E-06 0.141E-02 0.93 1.0 T 4 -134.6166179 -0.269868E-06 0.330E-03 0.93 3.1 T 5 -134.6166180 -0.993304E-07 0.650E-04 0.92 15.8 T 6 -134.6166180 -0.445888E-08 0.304E-04 0.93 33.8 T SCC iter. ... 0 min, 0.047 sec gradient ... 0 min, 0.038 sec * total energy : -132.8019637 Eh change -0.5659802E-05 Eh gradient norm : 0.0003170 Eh/α predicted -0.2532337E-05 ( -55.26%) displ. norm : 0.1111736 α lambda -0.4193752E-05 maximum displ.: 0.0591573 α in ANC's #5, #1, #6, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -134.6166926 -0.134617E+03 0.190E-02 0.93 0.0 T 2 -134.6166920 0.593074E-06 0.199E-02 0.93 1.0 T 3 -134.6166926 -0.574633E-06 0.127E-02 0.93 1.0 T 4 -134.6166927 -0.125911E-06 0.364E-03 0.93 2.8 T 5 -134.6166929 -0.144721E-06 0.588E-04 0.93 17.4 T 6 -134.6166929 -0.844125E-09 0.383E-04 0.93 26.8 T SCC iter. ... 0 min, 0.046 sec gradient ... 0 min, 0.037 sec * total energy : -132.8019684 Eh change -0.4688234E-05 Eh gradient norm : 0.0002811 Eh/α predicted -0.2113262E-05 ( -54.92%) displ. norm : 0.0968058 α lambda -0.3491420E-05 maximum displ.: 0.0496399 α in ANC's #5, #1, #10, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 37 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0153746 Eh -9.6477 kcal/mol total RMSD : 0.6345996 a0 0.3358 Å total power (kW/mol): -1.0909709 (step) -9.4646 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 4.265 sec optimizer setup ... 0 min, 0.001 sec ( 0.022%) model hessian ... 0 min, 0.202 sec ( 4.735%) ANC generation ... 0 min, 0.014 sec ( 0.332%) coordinate transformation ... 0 min, 0.002 sec ( 0.053%) single point calculation ... 0 min, 3.989 sec ( 93.535%) optimization log ... 0 min, 0.026 sec ( 0.606%) hessian update ... 0 min, 0.002 sec ( 0.038%) rational function ... 0 min, 0.007 sec ( 0.165%) ================ final structure: ================ 95 xtb: 6.5.1 (b24c23e) N -3.37652917844943 -3.52387861891799 1.79490691431467 C -2.85439656988694 -4.42015441956420 0.77692479603676 C -2.53229867277743 -5.75232362758014 1.44815443840704 N -3.58259367337863 -6.04417334744122 2.42997352357257 C -4.75314011675001 -6.61332362585411 1.75234032713244 C -5.95929658113799 -6.48177981610898 2.67769631256009 N -5.79631399428799 -5.26256033955859 3.44616710721047 Mo -4.21578917617589 -4.17210630949682 3.39247185649565 N -2.86275194340471 -4.82451330613658 4.60558094317713 C -2.24636715604209 -6.13281709122772 4.45574047184957 C -3.08004830599666 -6.94983736504814 3.47201542793803 H -2.20439571342429 -6.66610565763283 5.41079694770053 H -1.21323566857090 -6.02935128487345 4.09088533840219 H -3.93393790023820 -7.37653639966496 4.00391142309899 H -2.49336497712631 -7.76838119222283 3.03696151214170 H -6.87561569434846 -6.46361640914529 2.07554561736574 H -6.02724672376113 -7.35060313023710 3.34947070929972 H -4.93487951023125 -6.02652292505265 0.84669745139318 H -4.57876682074274 -7.65881592680672 1.46766077928693 H -1.93411331877257 -4.02650577225643 0.33565012865891 H -3.58156619899777 -4.55382552413646 -0.03822338785121 H -1.58022943041501 -5.65137533100248 1.97391849569817 H -2.44212821861814 -6.56021066509630 0.71119632679088 C -3.21401682599896 -1.72501227979567 0.04724720349630 C -3.14198352697421 -2.10862504608414 1.52945679930104 C -1.82475399944921 -1.61007329396864 2.18927674366158 C -0.59190152197486 -2.31102245831757 1.70629916554226 C -0.12620595062111 -3.43622063959637 2.37815308367051 C 1.00005046792974 -4.10937257326946 1.94294489318635 C 1.69016553754256 -3.67226394120829 0.81709674878471 C 2.91881847850857 -4.38138970151060 0.35503864441567 Cl 4.38796209250020 -3.61471502987584 1.10331995021239 C 1.23701236227225 -2.53704979990339 0.15326587226942 C 0.11337619891596 -1.86234213580026 0.59430381368638 C -7.85338557931766 -5.92865424239950 4.73898289401062 C -7.01550811625953 -4.81417209232771 4.10383247782504 C -7.88001252476559 -4.00484292396019 3.09882384076246 C -8.98686798955690 -3.26398200140955 3.79062476554890 C -10.30492471932576 -3.69398337010403 3.69638719385735 C -11.31722938411302 -3.02678442974543 4.36161577417102 C -11.03676581056239 -1.90881732421694 5.13859793888978 C -12.12324386668860 -1.20604647676568 5.88128464290775 Cl -12.29392128496859 -1.92762561768997 7.53746521279189 C -9.71848888973406 -1.47580773474220 5.23553869595529 C -8.71048916732457 -2.14483304811820 4.56871703455686 C -1.02969245095737 -4.35787317232643 6.28246669523839 C -2.45001817435767 -4.07581095689462 5.78339675461023 C -3.48159808125523 -4.25797917048917 6.93500273936500 C -3.60085269393548 -5.67698217192967 7.40224896463097 C -2.84846519498706 -6.16042005325451 8.46657955999679 C -2.95570802563738 -7.48147187541799 8.86333865591225 C -3.82476825949086 -8.34885494624517 8.21136877142614 C -3.92334383854546 -9.77981786267371 8.62119947685257 Cl -2.76052385479242 -10.77333159849326 7.64624351909709 C -4.58437033347682 -7.86541917215879 7.15053517260867 C -4.47479959239056 -6.54587146577924 6.75621544101343 H -4.13140536592728 -2.10801665000471 -0.39498327284642 H -3.22653154680745 -0.64096820679705 -0.03631926722264 H -2.36619740014323 -2.09785376768345 -0.51862678900710 H -3.95030276495509 -1.55251908334383 2.02841813056093 H -1.74152741089477 -0.53956477088723 1.99547569688814 H -1.92714512375847 -1.76447403134405 3.26929960109739 H -0.66018187051333 -3.77018237803048 3.25756265538582 H 1.36040793373383 -4.97539982456643 2.47889147171484 H 3.06067314556421 -4.30167108160216 -0.72137408607211 H 2.93777790684850 -5.42369722627226 0.66785838684589 H 1.77608096252852 -2.17580989326899 -0.71029437041960 H -0.20948758028820 -0.97258256897333 0.07428414495186 H -8.65473445222115 -5.47527554923192 5.31703212719113 H -8.30216870648150 -6.57286662122711 3.98809024505669 H -7.25174482690858 -6.53346180496698 5.41239527145278 H -6.71371879108162 -4.13183719253022 4.91269570271507 H -7.21694188733382 -3.29778327851500 2.58010852221774 H -8.30512217811573 -4.68469852000662 2.35924627257201 H -10.54712398962580 -4.55936220380296 3.09718761115763 H -12.33604457293199 -3.37583680735675 4.27888207737004 H -11.90212819661537 -0.15172641590547 6.03902700820903 H -13.09434400408049 -1.32632003747049 5.40416557327238 H -9.48641092266594 -0.60924439647171 5.83716148134094 H -7.69295189572118 -1.79010203720289 4.65499810618957 H -0.78847031624250 -3.64944080029385 7.07115702170599 H -0.30274447001370 -4.22677062910650 5.48544342293402 H -0.93409727566180 -5.36083800506187 6.68682916113581 H -2.48255131638413 -3.01060484975402 5.50216460957664 H -4.45654889253730 -3.92430560190035 6.56139890867298 H -3.18237975944114 -3.61660422297692 7.76480139446165 H -2.17675400398274 -5.50043149654173 8.99525715148624 H -2.36198578793124 -7.84335651534830 9.69003549287525 H -4.90843332667370 -10.20015910787092 8.42532050392721 H -3.64451383552594 -9.93139657487243 9.66270321635552 H -5.26485052967175 -8.53390997762514 6.64388199591137 H -5.06843868455282 -6.16625644870785 5.93339180791843 N -4.82154773292620 -2.50990081225581 4.12594686556043 H -5.48308836165542 -1.87422356373755 3.66943433160881 H -4.59353410509924 -2.05350135494050 5.01051521431681 Bond Distances (Angstroems) --------------------------- N1-C2=1.4533 N1-Mo8=1.9175 N1-C25=1.4589 C2-N1=1.4533 C2-C3=1.5261 C2-H20=1.0939 C2-H21=1.1005 C3-C2=1.5261 C3-N4=1.4671 C3-H22=1.0923 C3-H23=1.0972 N4-C3=1.4671 N4-C5=1.4674 N4-Mo8=2.1982 N4-C11=1.4692 C5-N4=1.4674 C5-C6=1.5259 C5-H18=1.0943 C5-H19=1.0975 C6-C5=1.5259 C6-N7=1.4504 C6-H16=1.0966 C6-H17=1.1003 N7-C6=1.4504 N7-Mo8=1.9209 N7-C36=1.4560 Mo8-N1=1.9175 Mo8-N4=2.1982 Mo8-N7=1.9209 Mo8-N9=1.9308 Mo8-N93=1.9152 N9-Mo8=1.9308 N9-C10=1.4540 N9-C47=1.4554 C10-N9=1.4540 C10-C11=1.5265 C10-H12=1.0947 C10-H13=1.1005 C11-N4=1.4692 C11-C10=1.5265 C11-H14=1.0928 C11-H15=1.0970 H12-C10=1.0947 H13-C10=1.1005 H14-C11=1.0928 H15-C11=1.0970 H16-C6=1.0966 H17-C6=1.1003 H18-C5=1.0943 H19-C5=1.0975 H20-C2=1.0939 H21-C2=1.1005 H22-C3=1.0923 H23-C3=1.0972 C24-C25=1.5327 C24-H57=1.0881 C24-H58=1.0873 C24-H59=1.0854 C25-N1=1.4589 C25-C24=1.5327 C25-C26=1.5553 C25-H60=1.1007 C26-C25=1.5553 C26-C27=1.4982 C26-H61=1.0911 C26-H62=1.0958 C27-C26=1.4982 C27-C28=1.3908 C27-C34=1.3911 C28-C27=1.3908 C28-C29=1.3824 C28-H63=1.0817 C29-C28=1.3824 C29-C30=1.3910 C29-H64=1.0803 C30-C29=1.3910 C30-C31=1.4920 C30-C33=1.3909 C31-C30=1.4920 C31-Cl32=1.8183 C31-H65=1.0886 C31-H66=1.0884 Cl32-C31=1.8183 C33-C30=1.3909 C33-C34=1.3829 C33-H67=1.0802 C34-C27=1.3911 C34-C33=1.3829 C34-H68=1.0800 C35-C36=1.5322 C35-H69=1.0871 C35-H70=1.0864 C35-H71=1.0869 C36-N7=1.4560 C36-C35=1.5322 C36-C37=1.5532 C36-H72=1.1004 C37-C36=1.5532 C37-C38=1.5009 C37-H73=1.0994 C37-H74=1.0908 C38-C37=1.5009 C38-C39=1.3896 C38-C45=1.3908 C39-C38=1.3896 C39-C40=1.3829 C39-H75=1.0801 C40-C39=1.3829 C40-C41=1.3900 C40-H76=1.0801 C41-C40=1.3900 C41-C42=1.4919 C41-C44=1.3910 C42-C41=1.4919 C42-Cl43=1.8146 C42-H77=1.0887 C42-H78=1.0886 Cl43-C42=1.8146 C44-C41=1.3910 C44-C45=1.3814 C44-H79=1.0802 C45-C38=1.3908 C45-C44=1.3814 C45-H80=1.0810 C46-C47=1.5317 C46-H81=1.0872 C46-H82=1.0867 C46-H83=1.0856 C47-N9=1.4554 C47-C46=1.5317 C47-C48=1.5568 C47-H84=1.1022 C48-C47=1.5568 C48-C49=1.4987 C48-H85=1.0961 C48-H86=1.0906 C49-C48=1.4987 C49-C50=1.3902 C49-C56=1.3914 C50-C49=1.3902 C50-C51=1.3835 C50-H87=1.0799 C51-C50=1.3835 C51-C52=1.3902 C51-H88=1.0802 C52-C51=1.3902 C52-C53=1.4918 C52-C55=1.3914 C53-C52=1.4918 C53-Cl54=1.8138 C53-H89=1.0888 C53-H90=1.0888 Cl54-C53=1.8138 C55-C52=1.3914 C55-C56=1.3816 C55-H91=1.0801 C56-C49=1.3914 C56-C55=1.3816 C56-H92=1.0833 H57-C24=1.0881 H58-C24=1.0873 H59-C24=1.0854 H60-C25=1.1007 H61-C26=1.0911 H62-C26=1.0958 H63-C28=1.0817 H64-C29=1.0803 H65-C31=1.0886 H66-C31=1.0884 H67-C33=1.0802 H68-C34=1.0800 H69-C35=1.0871 H70-C35=1.0864 H71-C35=1.0869 H72-C36=1.1004 H73-C37=1.0994 H74-C37=1.0908 H75-C39=1.0801 H76-C40=1.0801 H77-C42=1.0887 H78-C42=1.0886 H79-C44=1.0802 H80-C45=1.0810 H81-C46=1.0872 H82-C46=1.0867 H83-C46=1.0856 H84-C47=1.1022 H85-C48=1.0961 H86-C48=1.0906 H87-C50=1.0799 H88-C51=1.0802 H89-C53=1.0888 H90-C53=1.0888 H91-C55=1.0801 H92-C56=1.0833 N93-Mo8=1.9152 N93-H94=1.0248 N93-H95=1.0212 H94-N93=1.0248 H95-N93=1.0212 C H Rav=1.0897 sigma=0.0069 Rmin=1.0799 Rmax=1.1022 48 C C Rav=1.4484 sigma=0.0681 Rmin=1.3814 Rmax=1.5568 33 N H Rav=1.0230 sigma=0.0018 Rmin=1.0212 Rmax=1.0248 2 N C Rav=1.4591 sigma=0.0066 Rmin=1.4504 Rmax=1.4692 9 Cl C Rav=1.8155 sigma=0.0020 Rmin=1.8138 Rmax=1.8183 3 Mo N Rav=1.9765 sigma=0.1110 Rmin=1.9152 Rmax=2.1982 5 selected bond angles (degree) -------------------- Mo8-N1-C2=122.16 C25-N1-C2=114.40 C25-N1-Mo8=123.36 C3-C2-N1=107.82 H20-C2-N1=111.28 H20-C2-C3=108.30 H21-C2-N1=110.88 H21-C2-C3=111.05 H21-C2-H20=107.51 N4-C3-C2=108.48 H22-C3-C2=108.36 H22-C3-N4=108.68 H23-C3-C2=111.39 H23-C3-N4=111.21 H23-C3-H22=108.65 C5-N4-C3=109.83 Mo8-N4-C3=109.26 Mo8-N4-C5=107.62 C11-N4-C3=110.63 C11-N4-C5=111.18 C11-N4-Mo8=108.24 C6-C5-N4=108.49 H18-C5-N4=107.86 H18-C5-C6=108.93 H19-C5-N4=111.26 H19-C5-C6=111.41 H19-C5-H18=108.82 N7-C6-C5=107.76 H16-C6-C5=109.20 H16-C6-N7=111.77 H17-C6-C5=110.55 H17-C6-N7=110.32 H17-C6-H16=107.26 Mo8-N7-C6=123.70 C36-N7-C6=113.83 C36-N7-Mo8=121.79 N4-Mo8-N1= 78.29 N7-Mo8-N1=125.12 N7-Mo8-N4= 76.46 N9-Mo8-N1=109.33 N9-Mo8-N4= 77.61 N9-Mo8-N7=111.54 N93-Mo8-N1= 99.45 N93-Mo8-N4=176.34 N93-Mo8-N7=102.81 N93-Mo8-N9=105.92 C10-N9-Mo8=122.44 C47-N9-Mo8=122.23 C47-N9-C10=115.22 C11-C10-N9=108.45 H12-C10-N9=111.39 H12-C10-C11=108.81 H13-C10-N9=110.34 H13-C10-C11=110.45 H13-C10-H12=107.40 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=335.29 C3-C2-N1-C25=152.14 H20-C2-N1-Mo8=216.66 H20-C2-N1-C25= 33.51 H21-C2-N1-Mo8= 97.06 H21-C2-N1-C25=273.90 N4-C3-C2-N1= 39.14 N4-C3-C2-H20=159.66 N4-C3-C2-H21=277.49 H22-C3-C2-N1=281.32 H22-C3-C2-H20= 41.84 H22-C3-C2-H21=159.67 H23-C3-C2-N1=161.87 H23-C3-C2-H20=282.39 H23-C3-C2-H21= 40.21 C5-N4-C3-C2= 80.95 C5-N4-C3-H22=198.56 C5-N4-C3-H23=318.12 Mo8-N4-C3-C2=323.12 Mo8-N4-C3-H22= 80.73 Mo8-N4-C3-H23=200.29 C11-N4-C3-C2=204.05 C11-N4-C3-H22=321.67 C11-N4-C3-H23= 81.22 C6-C5-N4-C3=198.30 C6-C5-N4-Mo8=317.15 C6-C5-N4-C11= 75.52 H18-C5-N4-C3=316.14 H18-C5-N4-Mo8= 74.99 H18-C5-N4-C11=193.36 H19-C5-N4-C3= 75.41 H19-C5-N4-Mo8=194.26 H19-C5-N4-C11=312.63 N7-C6-C5-N4= 33.05 N7-C6-C5-H18=275.90 N7-C6-C5-H19=155.85 H16-C6-C5-N4=154.65 H16-C6-C5-H18= 37.49 H16-C6-C5-H19=277.45 H17-C6-C5-N4=272.43 H17-C6-C5-H18=155.27 H17-C6-C5-H19= 35.23 Mo8-N7-C6-C5=353.73 Mo8-N7-C6-H16=233.74 Mo8-N7-C6-H17=114.49 C36-N7-C6-C5=164.41 C36-N7-C6-H16= 44.43 C36-N7-C6-H17=285.18 N4-Mo8-N1-C2= 3.53 N4-Mo8-N1-C25=186.97 N7-Mo8-N1-C2=299.52 N7-Mo8-N1-C25=122.96 N9-Mo8-N1-C2= 75.78 N9-Mo8-N1-C25=259.22 N93-Mo8-N1-C2=186.45 N93-Mo8-N1-C25= 9.89 N1-Mo8-N4-C3= 19.52 N1-Mo8-N4-C5=260.32 N1-Mo8-N4-C11=140.07 N7-Mo8-N4-C3=150.39 N7-Mo8-N4-C5= 31.18 N7-Mo8-N4-C11=270.93 N9-Mo8-N4-C3=266.47 N9-Mo8-N4-C5=147.26 N9-Mo8-N4-C11= 27.01 N93-Mo8-N4-C3= 71.54 N93-Mo8-N4-C5=312.33 N93-Mo8-N4-C11=192.08 N1-Mo8-N7-C6= 51.10 N1-Mo8-N7-C36=241.13 N4-Mo8-N7-C6=346.24 N4-Mo8-N7-C36=176.26 N9-Mo8-N7-C6=275.65 N9-Mo8-N7-C36=105.68 N93-Mo8-N7-C6=162.56 N93-Mo8-N7-C36=352.58 C10-N9-Mo8-N1=280.47 C10-N9-Mo8-N4=353.18 C10-N9-Mo8-N7= 63.03 C10-N9-Mo8-N93=174.16 C47-N9-Mo8-N1=104.49 C47-N9-Mo8-N4=177.19 C47-N9-Mo8-N7=247.04 C47-N9-Mo8-N93=358.17 C11-C10-N9-Mo8=345.91 C11-C10-N9-C47=162.15 H12-C10-N9-Mo8=226.19 H12-C10-N9-C47= 42.43 H13-C10-N9-Mo8=107.00 H13-C10-N9-C47=283.25 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 254 : : # atomic orbitals 250 : : # shells 144 : : # electrons 245 : : 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 -134.6166929 -0.134617E+03 0.234E-04 0.93 0.0 T 2 -134.6166929 -0.995612E-10 0.273E-04 0.93 37.6 T 3 -134.6166929 -0.892157E-09 0.174E-04 0.93 59.1 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0628663 -28.9221 ... ... ... ... 117 2.0000 -0.4137111 -11.2577 118 2.0000 -0.4133360 -11.2474 119 2.0000 -0.4126759 -11.2295 120 2.0000 -0.3960012 -10.7757 121 2.0000 -0.3893465 -10.5947 122 2.0000 -0.3688674 -10.0374 123 1.0000 -0.3282840 -8.9331 (HOMO) 124 -0.2942651 -8.0074 (LUMO) 125 -0.2506624 -6.8209 126 -0.2500932 -6.8054 127 -0.2496182 -6.7925 128 -0.2398784 -6.5274 ... ... ... 250 1.9978400 54.3640 ------------------------------------------------------------- HL-Gap 0.0340189 Eh 0.9257 eV Fermi-level -0.3299251 Eh -8.9777 eV SCC (total) 0 d, 0 h, 0 min, 0.073 sec SCC setup ... 0 min, 0.002 sec ( 2.295%) Dispersion ... 0 min, 0.001 sec ( 1.412%) classical contributions ... 0 min, 0.000 sec ( 0.215%) integral evaluation ... 0 min, 0.008 sec ( 10.832%) iterations ... 0 min, 0.023 sec ( 32.215%) molecular gradient ... 0 min, 0.037 sec ( 51.706%) printout ... 0 min, 0.001 sec ( 1.298%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -132.801968396993 Eh :: :: total w/o Gsasa/hb -132.759225270088 Eh :: :: gradient norm 0.000280331871 Eh/a0 :: :: HOMO-LUMO gap 0.925701948968 eV :: ::.................................................:: :: SCC energy -134.616692870764 Eh :: :: -> isotropic ES 0.143166740812 Eh :: :: -> anisotropic ES -0.002287324080 Eh :: :: -> anisotropic XC 0.073740816957 Eh :: :: -> dispersion -0.130782215351 Eh :: :: -> Gsolv -0.097688264102 Eh :: :: -> Gelec -0.054945137197 Eh :: :: -> Gsasa -0.047267006777 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.809635835465 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 : 0.00028 estimated CPU time 23.83 min estimated wall time 2.98 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 8.75 11.81 13.96 16.33 22.31 25.90 eigval : 28.07 31.18 35.89 36.54 45.39 47.22 eigval : 48.42 52.44 54.65 77.98 86.86 88.49 eigval : 99.10 106.85 107.85 121.20 125.07 141.38 eigval : 146.04 156.86 169.38 179.67 185.00 190.12 eigval : 198.62 205.92 211.82 216.68 220.58 246.54 eigval : 248.74 259.91 264.16 266.71 274.88 283.10 eigval : 291.16 296.36 308.30 314.96 322.53 324.13 eigval : 341.94 355.22 359.92 366.97 373.97 374.92 eigval : 379.18 383.89 386.22 390.11 391.98 400.87 eigval : 414.18 419.28 428.62 434.69 442.42 445.48 eigval : 473.97 480.24 503.02 524.33 543.40 544.86 eigval : 560.62 574.53 592.19 598.21 610.98 611.26 eigval : 611.49 622.25 643.36 647.03 651.39 661.72 eigval : 665.60 681.22 711.14 712.25 713.79 714.76 eigval : 762.97 770.58 785.84 802.85 815.49 823.00 eigval : 828.29 841.83 847.71 861.68 863.17 871.48 eigval : 875.30 875.96 878.78 881.46 890.52 893.33 eigval : 897.44 897.91 898.97 906.10 912.81 916.07 eigval : 916.87 918.65 920.02 927.89 931.90 933.61 eigval : 934.40 978.87 980.63 985.84 988.88 992.84 eigval : 1019.17 1019.45 1020.25 1032.86 1039.14 1040.16 eigval : 1058.64 1060.78 1067.31 1080.84 1083.22 1088.20 eigval : 1089.01 1097.00 1100.06 1102.66 1107.07 1107.85 eigval : 1108.54 1127.20 1129.23 1144.36 1145.28 1146.36 eigval : 1152.36 1155.19 1161.23 1184.91 1187.75 1196.79 eigval : 1197.05 1197.25 1198.98 1202.22 1204.75 1205.70 eigval : 1208.43 1212.55 1214.02 1216.96 1217.89 1218.54 eigval : 1230.49 1231.53 1239.26 1245.89 1247.69 1254.18 eigval : 1263.09 1263.72 1265.99 1279.22 1284.25 1285.27 eigval : 1302.73 1304.70 1304.96 1311.79 1320.74 1321.62 eigval : 1322.80 1327.89 1328.25 1328.30 1329.42 1332.23 eigval : 1337.59 1341.08 1344.57 1405.30 1406.77 1408.21 eigval : 1416.90 1417.49 1418.22 1427.30 1428.09 1428.37 eigval : 1447.36 1452.70 1453.08 1459.05 1459.65 1463.53 eigval : 1476.35 1476.81 1482.93 1485.76 1489.24 1489.92 eigval : 1492.69 1492.81 1494.11 1502.41 1504.53 1504.78 eigval : 1561.39 1578.90 1579.54 1581.07 1601.75 1602.10 eigval : 1604.87 2831.61 2852.99 2853.15 2856.21 2858.29 eigval : 2864.98 2880.82 2911.45 2914.08 2914.50 2917.86 eigval : 2923.26 2929.20 2941.25 2952.40 2954.78 2975.77 eigval : 2981.69 2986.13 2989.59 2990.23 2990.62 2990.87 eigval : 2990.94 2994.83 2995.84 2996.27 3028.85 3039.09 eigval : 3040.39 3040.83 3043.29 3045.46 3047.99 3051.25 eigval : 3059.31 3060.12 3063.29 3063.87 3077.01 3078.33 eigval : 3078.46 3080.20 3081.47 3083.67 3089.10 3090.00 eigval : 3090.38 3240.05 3303.95 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0628661 -28.9221 ... ... ... ... 111 2.0000 -0.4238034 -11.5323 112 2.0000 -0.4233514 -11.5200 113 2.0000 -0.4229433 -11.5089 114 2.0000 -0.4215169 -11.4701 115 2.0000 -0.4212737 -11.4634 116 2.0000 -0.4208331 -11.4515 117 2.0000 -0.4137106 -11.2576 118 2.0000 -0.4133357 -11.2474 119 2.0000 -0.4126756 -11.2295 120 2.0000 -0.3960011 -10.7757 121 2.0000 -0.3893465 -10.5947 122 2.0000 -0.3688674 -10.0374 123 1.0000 -0.3282840 -8.9331 (HOMO) 124 -0.2942650 -8.0074 (LUMO) 125 -0.2506613 -6.8208 126 -0.2500928 -6.8054 127 -0.2496180 -6.7925 128 -0.2398775 -6.5274 129 -0.2396245 -6.5205 130 -0.2395647 -6.5189 131 -0.2170463 -5.9061 132 -0.2042156 -5.5570 133 -0.1671656 -4.5488 134 -0.1664042 -4.5281 ... ... ... 250 1.9978400 54.3640 ------------------------------------------------------------- HL-Gap 0.0340190 Eh 0.9257 eV Fermi-level -0.3299251 Eh -8.9777 eV # Z covCN q C6AA α(0) 1 7 N 2.676 -0.249 26.470 7.641 2 6 C 3.844 0.004 20.489 6.439 3 6 C 3.831 -0.021 20.929 6.509 4 7 N 3.545 -0.114 23.468 7.195 5 6 C 3.846 -0.016 20.837 6.493 6 6 C 3.831 0.007 20.446 6.433 7 7 N 2.678 -0.256 26.651 7.667 8 42 Mo 5.025 0.507 363.587 39.218 9 7 N 2.676 -0.245 26.377 7.628 10 6 C 3.832 0.001 20.532 6.447 11 6 C 3.835 -0.020 20.901 6.504 12 1 H 0.924 0.070 2.083 2.257 13 1 H 0.923 0.062 2.182 2.310 14 1 H 0.924 0.090 1.877 2.142 15 1 H 0.924 0.075 2.029 2.227 16 1 H 0.924 0.064 2.157 2.297 17 1 H 0.923 0.062 2.177 2.307 18 1 H 0.924 0.086 1.918 2.166 19 1 H 0.924 0.074 2.038 2.233 20 1 H 0.924 0.069 2.098 2.265 21 1 H 0.923 0.057 2.231 2.336 22 1 H 0.924 0.091 1.871 2.139 23 1 H 0.924 0.074 2.046 2.237 24 6 C 3.752 -0.119 22.844 6.816 25 6 C 3.875 0.055 19.610 6.297 26 6 C 3.807 -0.076 21.942 6.668 27 6 C 2.967 0.020 27.565 8.612 28 6 C 2.924 -0.041 29.010 8.833 29 6 C 2.922 -0.036 28.894 8.815 30 6 C 3.000 0.010 27.792 8.648 31 6 C 3.718 0.024 20.289 6.434 32 17 Cl 0.916 -0.246 106.956 15.822 33 6 C 2.922 -0.032 28.810 8.802 34 6 C 2.922 -0.038 28.951 8.824 35 6 C 3.752 -0.120 22.852 6.817 36 6 C 3.892 0.057 19.578 6.290 37 6 C 3.808 -0.072 21.873 6.658 38 6 C 2.968 0.015 27.681 8.630 39 6 C 2.923 -0.036 28.908 8.817 40 6 C 2.923 -0.032 28.798 8.800 41 6 C 3.002 0.010 27.786 8.647 42 6 C 3.719 0.026 20.254 6.428 43 17 Cl 0.919 -0.240 106.749 15.807 44 6 C 2.922 -0.033 28.826 8.805 45 6 C 2.924 -0.040 28.987 8.829 46 6 C 3.752 -0.120 22.867 6.819 47 6 C 3.878 0.055 19.617 6.297 48 6 C 3.807 -0.078 21.985 6.675 49 6 C 2.968 0.021 27.545 8.609 50 6 C 2.922 -0.037 28.925 8.820 51 6 C 2.922 -0.032 28.809 8.802 52 6 C 3.002 0.009 27.799 8.649 53 6 C 3.719 0.026 20.249 6.428 54 17 Cl 0.919 -0.238 106.689 15.802 55 6 C 2.922 -0.035 28.870 8.811 56 6 C 2.924 -0.039 28.980 8.828 57 1 H 0.925 0.052 2.297 2.370 58 1 H 0.925 0.052 2.298 2.371 59 1 H 0.925 0.057 2.240 2.340 60 1 H 0.923 0.054 2.266 2.354 61 1 H 0.924 0.060 2.202 2.320 62 1 H 0.924 0.061 2.189 2.314 63 1 H 0.925 0.060 2.197 2.318 64 1 H 0.926 0.045 2.384 2.414 65 1 H 0.925 0.075 2.031 2.229 66 1 H 0.925 0.079 1.993 2.208 67 1 H 0.926 0.040 2.454 2.450 68 1 H 0.926 0.046 2.367 2.406 69 1 H 0.925 0.052 2.301 2.372 70 1 H 0.925 0.055 2.255 2.348 71 1 H 0.925 0.056 2.242 2.342 72 1 H 0.923 0.058 2.228 2.335 73 1 H 0.923 0.060 2.199 2.319 74 1 H 0.924 0.060 2.196 2.317 75 1 H 0.926 0.048 2.344 2.394 76 1 H 0.926 0.042 2.421 2.433 77 1 H 0.925 0.074 2.039 2.233 78 1 H 0.925 0.073 2.052 2.240 79 1 H 0.926 0.043 2.413 2.429 80 1 H 0.926 0.039 2.458 2.452 81 1 H 0.925 0.054 2.271 2.357 82 1 H 0.925 0.055 2.256 2.349 83 1 H 0.925 0.057 2.234 2.337 84 1 H 0.923 0.053 2.282 2.362 85 1 H 0.924 0.061 2.193 2.316 86 1 H 0.924 0.061 2.182 2.310 87 1 H 0.926 0.048 2.349 2.397 88 1 H 0.926 0.040 2.455 2.450 89 1 H 0.925 0.074 2.038 2.232 90 1 H 0.925 0.069 2.098 2.265 91 1 H 0.926 0.045 2.382 2.414 92 1 H 0.925 0.063 2.162 2.299 93 7 N 2.574 -0.417 30.876 8.252 94 1 H 0.861 0.169 1.277 1.770 95 1 H 0.860 0.173 1.255 1.755 Mol. C6AA /au·bohr⁶ : 107010.962077 Mol. C8AA /au·bohr⁸ : 3014282.498567 Mol. α(0) /au : 514.902298 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 3.346 -- 8 Mo 1.128 2 C 0.998 25 C 0.985 2 6 C 3.981 -- 1 N 0.998 3 C 0.987 20 H 0.952 21 H 0.945 3 6 C 3.965 -- 2 C 0.987 4 N 0.968 23 H 0.963 22 H 0.944 4 7 N 3.469 -- 5 C 0.968 3 C 0.968 11 C 0.963 8 Mo 0.408 5 6 C 3.966 -- 6 C 0.987 4 N 0.968 19 H 0.963 18 H 0.945 6 6 C 3.982 -- 7 N 1.001 5 C 0.987 16 H 0.953 17 H 0.947 7 7 N 3.304 -- 8 Mo 1.093 6 C 1.001 36 C 0.988 8 42 Mo 6.237 -- 93 N 1.244 9 N 1.134 1 N 1.128 7 N 1.093 4 N 0.408 9 7 N 3.366 -- 8 Mo 1.134 10 C 0.992 47 C 0.986 10 6 C 3.979 -- 9 N 0.992 11 C 0.987 12 H 0.951 13 H 0.943 11 6 C 3.964 -- 10 C 0.987 4 N 0.963 15 H 0.963 14 H 0.944 12 1 H 0.994 -- 10 C 0.951 13 1 H 0.995 -- 10 C 0.943 14 1 H 0.991 -- 11 C 0.944 15 1 H 0.993 -- 11 C 0.963 16 1 H 0.993 -- 6 C 0.953 17 1 H 0.992 -- 6 C 0.947 18 1 H 0.992 -- 5 C 0.945 19 1 H 0.993 -- 5 C 0.963 20 1 H 0.994 -- 2 C 0.952 21 1 H 0.993 -- 2 C 0.945 22 1 H 0.991 -- 3 C 0.944 23 1 H 0.993 -- 3 C 0.963 24 6 C 3.991 -- 25 C 0.998 58 H 0.983 57 H 0.980 59 H 0.978 25 6 C 3.976 -- 24 C 0.998 1 N 0.985 26 C 0.945 60 H 0.921 26 6 C 3.987 -- 27 C 1.020 61 H 0.967 62 H 0.946 25 C 0.945 27 6 C 3.989 -- 34 C 1.401 28 C 1.397 26 C 1.020 30 C 0.104 28 6 C 3.989 -- 29 C 1.454 27 C 1.397 63 H 0.944 33 C 0.106 29 6 C 3.990 -- 28 C 1.454 30 C 1.401 64 H 0.968 34 C 0.106 30 6 C 3.982 -- 33 C 1.404 29 C 1.401 31 C 1.027 27 C 0.104 31 6 C 3.918 -- 30 C 1.027 66 H 0.975 65 H 0.975 32 Cl 0.906 32 17 Cl 0.971 -- 31 C 0.906 33 6 C 3.991 -- 34 C 1.453 30 C 1.404 67 H 0.969 28 C 0.106 34 6 C 3.987 -- 33 C 1.453 27 C 1.401 68 H 0.967 29 C 0.106 35 6 C 3.987 -- 36 C 0.996 70 H 0.982 69 H 0.981 71 H 0.977 36 6 C 3.979 -- 35 C 0.996 7 N 0.988 37 C 0.947 72 H 0.920 37 6 C 3.984 -- 38 C 1.016 74 H 0.968 36 C 0.947 73 H 0.934 38 6 C 3.988 -- 39 C 1.408 45 C 1.402 37 C 1.016 41 C 0.104 39 6 C 3.987 -- 40 C 1.449 38 C 1.408 75 H 0.967 44 C 0.107 40 6 C 3.991 -- 39 C 1.449 41 C 1.407 76 H 0.968 45 C 0.108 41 6 C 3.983 -- 40 C 1.407 44 C 1.400 42 C 1.027 38 C 0.104 42 6 C 3.921 -- 41 C 1.027 78 H 0.976 77 H 0.975 43 Cl 0.909 43 17 Cl 0.974 -- 42 C 0.909 44 6 C 3.991 -- 45 C 1.457 41 C 1.400 79 H 0.968 39 C 0.107 45 6 C 3.990 -- 44 C 1.457 38 C 1.402 80 H 0.962 40 C 0.108 46 6 C 3.988 -- 47 C 0.999 81 H 0.982 83 H 0.979 82 H 0.978 47 6 C 3.974 -- 46 C 0.999 9 N 0.986 48 C 0.943 84 H 0.923 48 6 C 3.992 -- 49 C 1.019 86 H 0.969 47 C 0.943 85 H 0.939 49 6 C 3.989 -- 50 C 1.406 56 C 1.394 48 C 1.019 52 C 0.104 50 6 C 3.987 -- 51 C 1.449 49 C 1.406 87 H 0.967 55 C 0.107 51 6 C 3.991 -- 50 C 1.449 52 C 1.407 88 H 0.969 56 C 0.106 52 6 C 3.983 -- 51 C 1.407 55 C 1.398 53 C 1.027 49 C 0.104 53 6 C 3.922 -- 52 C 1.027 90 H 0.976 89 H 0.975 54 Cl 0.909 54 17 Cl 0.975 -- 53 C 0.909 55 6 C 3.991 -- 56 C 1.458 52 C 1.398 91 H 0.968 50 C 0.107 56 6 C 3.989 -- 55 C 1.458 49 C 1.394 92 H 0.935 51 C 0.106 57 1 H 0.997 -- 24 C 0.980 58 1 H 0.997 -- 24 C 0.983 59 1 H 0.997 -- 24 C 0.978 60 1 H 0.995 -- 25 C 0.921 61 1 H 0.995 -- 26 C 0.967 62 1 H 0.995 -- 26 C 0.946 63 1 H 0.995 -- 28 C 0.944 64 1 H 0.998 -- 29 C 0.968 65 1 H 0.994 -- 31 C 0.975 66 1 H 0.993 -- 31 C 0.975 67 1 H 0.998 -- 33 C 0.969 68 1 H 0.997 -- 34 C 0.967 69 1 H 0.997 -- 35 C 0.981 70 1 H 0.996 -- 35 C 0.982 71 1 H 0.996 -- 35 C 0.977 72 1 H 0.995 -- 36 C 0.920 73 1 H 0.995 -- 37 C 0.934 74 1 H 0.996 -- 37 C 0.968 75 1 H 0.997 -- 39 C 0.967 76 1 H 0.998 -- 40 C 0.968 77 1 H 0.994 -- 42 C 0.975 78 1 H 0.994 -- 42 C 0.976 79 1 H 0.998 -- 44 C 0.968 80 1 H 0.998 -- 45 C 0.962 81 1 H 0.996 -- 46 C 0.982 82 1 H 0.997 -- 46 C 0.978 83 1 H 0.996 -- 46 C 0.979 84 1 H 0.996 -- 47 C 0.923 85 1 H 0.995 -- 48 C 0.939 86 1 H 0.995 -- 48 C 0.969 87 1 H 0.997 -- 50 C 0.967 88 1 H 0.998 -- 51 C 0.969 89 1 H 0.994 -- 53 C 0.975 90 1 H 0.995 -- 53 C 0.976 91 1 H 0.998 -- 55 C 0.968 92 1 H 0.995 -- 56 C 0.935 93 7 N 3.270 -- 8 Mo 1.244 95 H 0.918 94 H 0.908 94 1 H 0.959 -- 93 N 0.908 95 1 H 0.959 -- 93 N 0.918 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -8.608 -8.717 4.889 full: -8.553 -8.643 5.092 33.507 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -7.903 112.335 38.341 -46.570 -61.666 -30.438 q+dip: -0.254 109.290 35.519 -53.580 -66.293 -35.265 full: -0.534 108.928 34.231 -54.395 -65.828 -33.696 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 755.1356472 center of mass at/Å : -4.1027581 -4.5542208 4.0655268 moments of inertia/u·Å² : 0.7507910E+04 0.1491598E+05 0.1963514E+05 rotational constants/cm⁻¹ : 0.2245316E-02 0.1130173E-02 0.8585440E-03 * 89 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4533481 2 6 C 3 6 C 1.5260968 3 6 C 4 7 N 1.4670600 4 7 N 5 6 C 1.4674121 5 6 C 6 6 C 1.5259100 6 6 C 7 7 N 1.4503817 1 7 N 8 42 Mo 1.9174908 7 7 N 8 42 Mo 1.9209457 8 42 Mo 9 7 N 1.9307975 (max) 9 7 N 10 6 C 1.4539744 4 7 N 11 6 C 1.4692280 10 6 C 11 6 C 1.5265195 10 6 C 12 1 H 1.0946650 10 6 C 13 1 H 1.1005387 11 6 C 14 1 H 1.0927548 11 6 C 15 1 H 1.0970339 6 6 C 16 1 H 1.0966113 6 6 C 17 1 H 1.1003419 5 6 C 18 1 H 1.0943279 5 6 C 19 1 H 1.0974985 2 6 C 20 1 H 1.0938940 2 6 C 21 1 H 1.1005046 3 6 C 22 1 H 1.0922703 3 6 C 23 1 H 1.0972327 1 7 N 25 6 C 1.4589100 24 6 C 25 6 C 1.5327404 27 6 C 28 6 C 1.3908024 28 6 C 29 6 C 1.3823869 29 6 C 30 6 C 1.3909914 30 6 C 33 6 C 1.3909460 27 6 C 34 6 C 1.3911379 33 6 C 34 6 C 1.3828606 7 7 N 36 6 C 1.4560256 35 6 C 36 6 C 1.5321637 38 6 C 39 6 C 1.3896243 39 6 C 40 6 C 1.3829116 40 6 C 41 6 C 1.3900403 42 6 C 43 17 Cl 1.8145914 41 6 C 44 6 C 1.3909526 38 6 C 45 6 C 1.3907939 44 6 C 45 6 C 1.3814159 9 7 N 47 6 C 1.4553882 46 6 C 47 6 C 1.5316512 49 6 C 50 6 C 1.3901795 50 6 C 51 6 C 1.3835090 51 6 C 52 6 C 1.3902101 53 6 C 54 17 Cl 1.8137694 52 6 C 55 6 C 1.3914287 49 6 C 56 6 C 1.3914422 55 6 C 56 6 C 1.3815572 24 6 C 57 1 H 1.0880543 24 6 C 58 1 H 1.0873324 24 6 C 59 1 H 1.0853673 25 6 C 60 1 H 1.1007254 26 6 C 61 1 H 1.0910886 26 6 C 62 1 H 1.0957979 28 6 C 63 1 H 1.0816756 29 6 C 64 1 H 1.0803239 31 6 C 65 1 H 1.0886425 31 6 C 66 1 H 1.0884029 33 6 C 67 1 H 1.0801971 34 6 C 68 1 H 1.0799693 35 6 C 69 1 H 1.0871308 35 6 C 70 1 H 1.0863958 35 6 C 71 1 H 1.0868524 36 6 C 72 1 H 1.1004170 37 6 C 73 1 H 1.0993916 37 6 C 74 1 H 1.0908240 39 6 C 75 1 H 1.0800840 40 6 C 76 1 H 1.0801236 42 6 C 77 1 H 1.0887451 42 6 C 78 1 H 1.0886432 44 6 C 79 1 H 1.0801585 45 6 C 80 1 H 1.0810462 46 6 C 81 1 H 1.0872429 46 6 C 82 1 H 1.0866865 46 6 C 83 1 H 1.0856271 47 6 C 84 1 H 1.1021861 48 6 C 85 1 H 1.0961055 48 6 C 86 1 H 1.0906234 50 6 C 87 1 H 1.0799449 51 6 C 88 1 H 1.0802289 53 6 C 89 1 H 1.0887869 53 6 C 90 1 H 1.0887849 55 6 C 91 1 H 1.0801069 56 6 C 92 1 H 1.0833069 8 42 Mo 93 7 N 1.9151650 93 7 N 94 1 H 1.0247563 93 7 N 95 1 H 1.0211523 (min) * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 48 1.0896811 1.1021861 1.0799449 6 C 6 C 24 1.4232613 1.5327404 1.3814159 1 H 7 N 2 1.0229543 1.0247563 1.0211523 6 C 7 N 9 1.4590809 1.4692280 1.4503817 6 C 17 Cl 2 1.8141804 1.8145914 1.8137694 7 N 42 Mo 4 1.9210997 1.9307975 1.9151650 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 8.75 11.81 13.96 16.33 22.31 25.90 eigval : 28.07 31.18 35.89 36.54 45.39 47.22 eigval : 48.42 52.44 54.65 77.98 86.86 88.49 eigval : 99.10 106.85 107.85 121.20 125.07 141.38 eigval : 146.04 156.86 169.38 179.67 185.00 190.12 eigval : 198.62 205.92 211.82 216.68 220.58 246.54 eigval : 248.74 259.91 264.16 266.71 274.88 283.10 eigval : 291.16 296.36 308.30 314.96 322.53 324.13 eigval : 341.94 355.22 359.92 366.97 373.97 374.92 eigval : 379.18 383.89 386.22 390.11 391.98 400.87 eigval : 414.18 419.28 428.62 434.69 442.42 445.48 eigval : 473.97 480.24 503.02 524.33 543.40 544.86 eigval : 560.62 574.53 592.19 598.21 610.98 611.26 eigval : 611.49 622.25 643.36 647.03 651.39 661.72 eigval : 665.60 681.22 711.14 712.25 713.79 714.76 eigval : 762.97 770.58 785.84 802.85 815.49 823.00 eigval : 828.29 841.83 847.71 861.68 863.17 871.48 eigval : 875.30 875.96 878.78 881.46 890.52 893.33 eigval : 897.44 897.91 898.97 906.10 912.81 916.07 eigval : 916.87 918.65 920.02 927.89 931.90 933.61 eigval : 934.40 978.87 980.63 985.84 988.88 992.84 eigval : 1019.17 1019.45 1020.25 1032.86 1039.14 1040.16 eigval : 1058.64 1060.78 1067.31 1080.84 1083.22 1088.20 eigval : 1089.01 1097.00 1100.06 1102.66 1107.07 1107.85 eigval : 1108.54 1127.20 1129.23 1144.36 1145.28 1146.36 eigval : 1152.36 1155.19 1161.23 1184.91 1187.75 1196.79 eigval : 1197.05 1197.25 1198.98 1202.22 1204.75 1205.70 eigval : 1208.43 1212.55 1214.02 1216.96 1217.89 1218.54 eigval : 1230.49 1231.53 1239.26 1245.89 1247.69 1254.18 eigval : 1263.09 1263.72 1265.99 1279.22 1284.25 1285.27 eigval : 1302.73 1304.70 1304.96 1311.79 1320.74 1321.62 eigval : 1322.80 1327.89 1328.25 1328.30 1329.42 1332.23 eigval : 1337.59 1341.08 1344.57 1405.30 1406.77 1408.21 eigval : 1416.90 1417.49 1418.22 1427.30 1428.09 1428.37 eigval : 1447.36 1452.70 1453.08 1459.05 1459.65 1463.53 eigval : 1476.35 1476.81 1482.93 1485.76 1489.24 1489.92 eigval : 1492.69 1492.81 1494.11 1502.41 1504.53 1504.78 eigval : 1561.39 1578.90 1579.54 1581.07 1601.75 1602.10 eigval : 1604.87 2831.61 2852.99 2853.15 2856.21 2858.29 eigval : 2864.98 2880.82 2911.45 2914.08 2914.50 2917.86 eigval : 2923.26 2929.20 2941.25 2952.40 2954.78 2975.77 eigval : 2981.69 2986.13 2989.59 2990.23 2990.62 2990.87 eigval : 2990.94 2994.83 2995.84 2996.27 3028.85 3039.09 eigval : 3040.39 3040.83 3043.29 3045.46 3047.99 3051.25 eigval : 3059.31 3060.12 3063.29 3063.87 3077.01 3078.33 eigval : 3078.46 3080.20 3081.47 3083.67 3089.10 3090.00 eigval : 3090.38 3240.05 3303.95 reduced masses (amu) 1: 23.26 2: 23.59 3: 21.31 4: 22.47 5: 20.40 6: 25.05 7: 28.43 8: 25.26 9: 26.69 10: 24.94 11: 23.78 12: 20.84 13: 16.89 14: 16.18 15: 21.26 16: 18.82 17: 17.46 18: 18.25 19: 14.05 20: 13.15 21: 15.37 22: 12.98 23: 20.93 24: 16.59 25: 10.91 26: 16.38 27: 15.13 28: 15.75 29: 15.16 30: 19.13 31: 18.83 32: 13.79 33: 18.61 34: 14.25 35: 19.37 36: 14.24 37: 16.81 38: 19.79 39: 22.88 40: 15.50 41: 26.25 42: 3.56 43: 3.30 44: 9.32 45: 6.75 46: 11.30 47: 11.88 48: 7.84 49: 10.25 50: 12.61 51: 12.37 52: 7.06 53: 12.54 54: 13.99 55: 14.56 56: 13.56 57: 13.32 58: 11.23 59: 13.77 60: 9.37 61: 11.62 62: 10.00 63: 12.16 64: 9.80 65: 12.79 66: 11.28 67: 9.39 68: 9.13 69: 9.32 70: 11.56 71: 10.67 72: 10.52 73: 12.91 74: 10.70 75: 12.25 76: 10.71 77: 11.08 78: 11.72 79: 10.84 80: 27.06 81: 11.14 82: 10.98 83: 11.17 84: 11.11 85: 11.11 86: 6.68 87: 10.90 88: 10.02 89: 10.71 90: 13.31 91: 12.46 92: 13.15 93: 9.42 94: 11.37 95: 12.47 96: 7.27 97: 9.99 98: 10.05 99: 10.21 100: 5.98 101: 5.89 102: 6.42 103: 6.40 104: 8.13 105: 8.19 106: 6.88 107: 7.49 108: 3.38 109: 8.94 110: 3.76 111: 3.60 112: 8.66 113: 8.57 114: 8.21 115: 5.42 116: 5.55 117: 5.62 118: 5.08 119: 5.57 120: 4.74 121: 3.53 122: 3.70 123: 3.59 124: 4.12 125: 3.94 126: 8.34 127: 3.94 128: 8.44 129: 8.07 130: 7.93 131: 8.03 132: 7.91 133: 8.65 134: 8.64 135: 8.65 136: 7.06 137: 6.81 138: 6.61 139: 5.88 140: 6.18 141: 5.15 142: 8.23 143: 6.81 144: 7.08 145: 8.11 146: 8.46 147: 6.22 148: 6.12 149: 2.12 150: 3.13 151: 2.95 152: 6.47 153: 6.68 154: 3.42 155: 2.94 156: 2.72 157: 8.51 158: 9.39 159: 10.21 160: 4.27 161: 3.83 162: 2.12 163: 2.11 164: 2.35 165: 4.86 166: 4.94 167: 4.59 168: 4.90 169: 4.96 170: 4.38 171: 4.73 172: 4.16 173: 4.37 174: 4.35 175: 5.27 176: 5.78 177: 3.17 178: 6.99 179: 7.42 180: 7.07 181: 6.77 182: 6.69 183: 7.17 184: 3.69 185: 3.22 186: 3.19 187: 4.23 188: 3.89 189: 4.17 190: 3.74 191: 4.19 192: 4.44 193: 4.68 194: 5.08 195: 11.00 196: 10.46 197: 10.50 198: 4.42 199: 4.20 200: 3.87 201: 3.98 202: 3.20 203: 3.30 204: 3.20 205: 9.52 206: 9.27 207: 9.05 208: 2.27 209: 2.26 210: 2.27 211: 1.92 212: 2.20 213: 2.19 214: 2.05 215: 1.93 216: 1.91 217: 1.97 218: 1.83 219: 1.77 220: 1.64 221: 2.86 222: 2.67 223: 8.17 224: 8.39 225: 9.53 226: 1.69 227: 1.69 228: 1.61 229: 2.12 230: 11.56 231: 11.55 232: 11.55 233: 11.51 234: 11.51 235: 11.53 236: 1.74 237: 1.78 238: 1.78 239: 1.74 240: 1.84 241: 1.74 242: 1.75 243: 1.69 244: 1.71 245: 1.69 246: 1.75 247: 1.74 248: 1.75 249: 1.64 250: 1.67 251: 1.71 252: 1.72 253: 1.73 254: 1.73 255: 1.49 256: 1.48 257: 1.52 258: 1.70 259: 1.73 260: 2.04 261: 2.02 262: 2.02 263: 1.84 264: 1.93 265: 1.70 266: 1.91 267: 1.81 268: 1.93 269: 1.66 270: 1.32 271: 1.57 272: 1.62 273: 1.78 274: 1.79 275: 1.78 276: 1.79 277: 1.79 278: 1.86 279: 1.84 280: 1.86 281: 1.88 282: 1.88 283: 1.88 284: 1.82 285: 1.76 IR intensities (km·mol⁻¹) 1: 0.99 2: 0.78 3: 0.13 4: 0.42 5: 0.91 6: 1.44 7: 1.36 8: 0.40 9: 0.82 10: 0.90 11: 1.84 12: 0.33 13: 0.25 14: 1.30 15: 0.51 16: 0.71 17: 1.70 18: 0.12 19: 0.70 20: 0.98 21: 0.04 22: 0.73 23: 2.38 24: 2.80 25: 0.58 26: 3.13 27: 1.67 28: 1.08 29: 1.46 30: 0.88 31: 1.86 32: 1.80 33: 4.69 34: 0.25 35: 2.35 36: 2.40 37: 0.18 38: 1.70 39: 0.47 40: 1.70 41: 0.84 42: 0.93 43: 1.52 44: 2.01 45: 4.49 46: 8.11 47: 2.37 48: 2.23 49: 6.65 50: 6.19 51: 2.65 52: 6.17 53: 5.92 54: 4.70 55: 6.28 56: 2.10 57: 5.63 58: 8.74 59: 16.05 60: 1.93 61: 10.46 62: 0.92 63: 11.87 64: 4.04 65: 8.95 66: 4.80 67: 2.92 68: 15.04 69: 7.74 70: 11.82 71: 8.53 72: 4.45 73: 16.25 74: 15.58 75: 12.82 76: 6.31 77: 19.94 78: 19.81 79: 11.80 80:105.30 81: 7.35 82: 10.03 83: 0.46 84: 0.22 85: 0.35 86: 61.82 87: 6.44 88: 3.70 89: 9.11 90: 8.41 91: 5.09 92: 15.45 93: 54.93 94: 20.39 95: 3.51 96:120.07 97: 6.93 98: 7.44 99: 7.83 100: 17.14 101: 10.97 102: 15.49 103: 17.01 104: 31.73 105: 21.23 106: 10.59 107: 3.72 108: 0.04 109: 5.89 110: 0.35 111: 0.22 112: 4.37 113: 1.62 114: 1.62 115: 1.09 116: 2.48 117: 3.42 118: 4.03 119: 2.65 120: 1.73 121: 0.63 122: 1.72 123: 1.38 124: 0.08 125: 0.33 126: 3.48 127: 0.03 128: 32.68 129: 25.67 130: 12.39 131: 26.78 132: 19.86 133: 2.67 134: 1.38 135: 0.86 136: 6.94 137: 6.92 138: 7.27 139: 10.34 140: 4.95 141: 8.55 142: 28.50 143: 55.63 144: 12.03 145: 47.29 146: 4.54 147: 5.25 148: 13.12 149: 1.33 150: 5.22 151: 4.13 152: 23.48 153: 8.61 154: 3.26 155: 6.39 156: 8.35 157: 47.18 158: 10.07 159: 71.56 160: 15.74 161: 4.64 162: 6.73 163: 2.94 164: 13.33 165: 45.20 166: 11.88 167: 24.15 168: 10.20 169: 40.69 170: 6.32 171: 5.85 172: 5.87 173: 8.91 174: 4.60 175: 29.75 176: 27.27 177: 22.42 178: 18.15 179: 24.64 180: 1.66 181: 0.45 182: 1.65 183: 7.54 184: 4.45 185: 0.24 186: 0.12 187: 39.09 188: 24.94 189: 6.88 190: 18.07 191: 7.16 192: 8.18 193: 5.12 194: 3.45 195: 1.38 196: 3.42 197: 3.80 198: 11.09 199: 2.49 200: 5.23 201: 1.72 202: 6.34 203: 3.27 204: 5.79 205: 0.16 206: 0.16 207: 0.17 208: 0.91 209: 0.77 210: 0.90 211: 6.00 212: 1.58 213: 1.38 214: 1.89 215: 2.29 216: 3.13 217: 1.27 218: 2.60 219: 5.23 220: 2.97 221: 3.87 222: 3.80 223: 6.14 224: 5.81 225: 12.31 226: 4.85 227: 2.13 228: 3.81 229: 57.00 230: 0.02 231: 0.18 232: 0.02 233: 12.55 234: 9.66 235: 14.07 236: 66.49 237: 13.28 238: 53.54 239: 60.85 240: 27.19 241: 29.94 242: 91.65 243: 4.10 244: 22.63 245: 72.95 246: 55.11 247: 64.60 248: 63.56 249: 30.60 250: 21.97 251: 22.24 252: 11.37 253: 4.16 254: 41.83 255: 8.08 256: 12.46 257: 15.36 258: 33.08 259: 23.93 260: 5.52 261: 4.34 262: 5.05 263: 30.29 264: 29.70 265: 37.87 266: 27.50 267: 42.13 268: 26.70 269: 29.97 270: 28.71 271: 25.93 272: 27.38 273: 25.61 274: 56.16 275: 24.92 276: 21.38 277: 25.33 278: 55.62 279: 59.36 280: 84.86 281: 33.17 282: 48.27 283: 57.77 284: 4.05 285: 15.40 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 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 279 : : # 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 8.75 -2.46774 ( 0.09%) -1.57293 ( 99.91%) -1.57376 2 11.81 -2.28999 ( 0.31%) -1.48404 ( 99.69%) -1.48654 3 13.96 -2.19075 ( 0.60%) -1.43441 ( 99.40%) -1.43898 4 16.33 -2.09810 ( 1.12%) -1.38807 ( 98.88%) -1.39605 5 22.31 -1.91320 ( 3.81%) -1.29556 ( 96.19%) -1.31912 6 25.90 -1.82488 ( 6.72%) -1.25135 ( 93.28%) -1.28989 7 28.07 -1.77740 ( 9.03%) -1.22758 ( 90.97%) -1.27725 8 31.18 -1.71530 ( 13.13%) -1.19648 ( 86.87%) -1.26460 9 35.89 -1.63205 ( 20.98%) -1.15476 ( 79.02%) -1.25489 10 36.54 -1.62140 ( 22.20%) -1.14942 ( 77.80%) -1.25419 11 45.39 -1.49340 ( 40.44%) -1.08522 ( 59.56%) -1.25028 12 47.22 -1.47004 ( 44.30%) -1.07349 ( 55.70%) -1.24918 13 48.42 -1.45523 ( 46.79%) -1.06605 ( 53.21%) -1.24817 14 52.44 -1.40820 ( 54.75%) -1.04242 ( 45.25%) -1.24270 15 54.65 -1.38385 ( 58.81%) -1.03018 ( 41.19%) -1.23816 16 77.98 -1.17505 ( 85.54%) -0.92490 ( 14.46%) -1.13888 17 86.86 -1.11198 ( 90.11%) -0.89295 ( 9.89%) -1.09031 18 88.49 -1.10112 ( 90.75%) -0.88743 ( 9.25%) -1.08135 19 99.10 -1.03513 ( 93.92%) -0.85387 ( 6.08%) -1.02410 20 106.85 -0.99147 ( 95.42%) -0.83159 ( 4.58%) -0.98415 21 107.85 -0.98604 ( 95.58%) -0.82881 ( 4.42%) -0.97910 22 121.20 -0.91864 ( 97.19%) -0.79425 ( 2.81%) -0.91514 23 125.07 -0.90056 ( 97.51%) -0.78494 ( 2.49%) -0.89768 24 141.38 -0.83040 ( 98.46%) -0.74864 ( 1.54%) -0.82914 25 146.04 -0.81192 ( 98.64%) -0.73902 ( 1.36%) -0.81093 26 156.86 -0.77139 ( 98.98%) -0.71784 ( 1.02%) -0.77084 27 169.38 -0.72819 ( 99.25%) -0.69510 ( 0.75%) -0.72794 28 179.67 -0.69522 ( 99.40%) -0.67762 ( 0.60%) -0.69512 29 185.00 -0.67900 ( 99.47%) -0.66897 ( 0.53%) -0.67894 30 190.12 -0.66389 ( 99.52%) -0.66088 ( 0.48%) -0.66387 31 198.62 -0.63978 ( 99.60%) -0.64792 ( 0.40%) -0.63981 32 205.92 -0.62000 ( 99.65%) -0.63722 ( 0.35%) -0.62006 33 211.82 -0.60464 ( 99.69%) -0.62886 ( 0.31%) -0.60471 34 216.68 -0.59232 ( 99.72%) -0.62214 ( 0.28%) -0.59240 35 220.58 -0.58268 ( 99.74%) -0.61685 ( 0.26%) -0.58277 36 246.54 -0.52331 ( 99.83%) -0.58390 ( 0.17%) -0.52342 37 248.74 -0.51863 ( 99.84%) -0.58126 ( 0.16%) -0.51873 38 259.91 -0.49563 ( 99.86%) -0.56825 ( 0.14%) -0.49573 39 264.16 -0.48721 ( 99.87%) -0.56345 ( 0.13%) -0.48731 40 266.71 -0.48223 ( 99.88%) -0.56059 ( 0.12%) -0.48233 41 274.88 -0.46669 ( 99.89%) -0.55166 ( 0.11%) -0.46679 42 283.10 -0.45165 ( 99.90%) -0.54293 ( 0.10%) -0.45174 43 291.16 -0.43745 ( 99.91%) -0.53462 ( 0.09%) -0.43754 44 296.36 -0.42855 ( 99.92%) -0.52937 ( 0.08%) -0.42863 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.391E+24 28074.414 164.885 178.409 ROT 0.113E+09 888.752 2.981 39.835 INT 0.443E+32 28963.166 167.866 218.244 TR 0.201E+29 1481.254 4.968 45.724 TOT 30444.4203 172.8340 263.9679 1104.4418 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.485163E-01 0.832378E+00 0.125420E+00 0.706959E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -132.095009788617 Eh :: ::.................................................:: :: total energy -132.801968397730 Eh :: :: zero point energy 0.783862012096 Eh :: :: G(RRHO) w/o ZPVE -0.076903402983 Eh :: :: G(RRHO) contrib. 0.706958609113 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -132.801968397730 Eh | | TOTAL ENTHALPY -131.969590113770 Eh | | TOTAL FREE ENERGY -132.095009788617 Eh | | GRADIENT NORM 0.000278494406 Eh/α | | HOMO-LUMO GAP 0.925704156324 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:49:27.293 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 28.321 sec * cpu-time: 0 d, 0 h, 3 min, 41.193 sec * ratio c/w: 7.810 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.079 sec * cpu-time: 0 d, 0 h, 0 min, 0.633 sec * ratio c/w: 7.980 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 4.347 sec * cpu-time: 0 d, 0 h, 0 min, 34.744 sec * ratio c/w: 7.992 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 23.679 sec * cpu-time: 0 d, 0 h, 3 min, 4.250 sec * ratio c/w: 7.781 speedup