----------------------------------------------------------- | ===================== | | 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 09:48:34.800 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 0 --ohess -- orca.xyz hostname : node069 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 315 : : # atomic orbitals 314 : : # shells 188 : : # electrons 316 : : 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 -170.8301853 -0.170830E+03 0.585E-05 2.35 0.0 T 2 -170.8301853 0.460005E-09 0.102E-04 2.35 87.2 T 3 -170.8301853 -0.621498E-09 0.327E-05 2.35 272.6 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7110728 -19.3493 ... ... ... ... 152 2.0000 -0.3987848 -10.8515 153 2.0000 -0.3977021 -10.8220 154 2.0000 -0.3968585 -10.7991 155 2.0000 -0.3892044 -10.5908 156 2.0000 -0.3885670 -10.5734 157 2.0000 -0.3791178 -10.3163 158 2.0000 -0.3706993 -10.0872 (HOMO) 159 -0.2843274 -7.7369 (LUMO) 160 -0.2741140 -7.4590 161 -0.2376847 -6.4677 162 -0.2365560 -6.4370 163 -0.2355365 -6.4093 ... ... ... 314 1.4618033 39.7777 ------------------------------------------------------------- HL-Gap 0.0863719 Eh 2.3503 eV Fermi-level -0.3275134 Eh -8.9121 eV SCC (total) 0 d, 0 h, 0 min, 0.127 sec SCC setup ... 0 min, 0.003 sec ( 2.585%) Dispersion ... 0 min, 0.003 sec ( 2.046%) classical contributions ... 0 min, 0.000 sec ( 0.261%) integral evaluation ... 0 min, 0.012 sec ( 9.830%) iterations ... 0 min, 0.040 sec ( 31.337%) molecular gradient ... 0 min, 0.067 sec ( 53.106%) printout ... 0 min, 0.001 sec ( 0.818%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -168.246279099737 Eh :: :: total w/o Gsasa/hb -168.188913671874 Eh :: :: gradient norm 0.082994749044 Eh/a0 :: :: HOMO-LUMO gap 2.350299656809 eV :: ::.................................................:: :: SCC energy -170.830185250877 Eh :: :: -> isotropic ES 0.112823138797 Eh :: :: -> anisotropic ES 0.021109924825 Eh :: :: -> anisotropic XC 0.116111416482 Eh :: :: -> dispersion -0.169096287871 Eh :: :: -> Gsolv -0.097859039557 Eh :: :: -> Gelec -0.040493611694 Eh :: :: -> Gsasa -0.061889307735 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.576890952298 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.999999632405 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 378 : : ANC micro-cycles 20 : : degrees of freedom 372 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0017082636829664E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010032 0.010055 0.010106 0.010147 0.010196 0.010277 0.010338 0.010380 0.010435 0.010477 0.010584 Highest eigenvalues 1.932454 1.932557 1.945687 1.947377 1.947626 2.030493 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -170.8301853 -0.170830E+03 0.212E-05 2.35 0.0 T 2 -170.8301853 0.203784E-10 0.259E-05 2.35 343.7 T 3 -170.8301853 -0.279670E-10 0.111E-05 2.35 803.9 T SCC iter. ... 0 min, 0.040 sec gradient ... 0 min, 0.069 sec * total energy : -168.2462791 Eh change -0.5684342E-11 Eh gradient norm : 0.0829946 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3692904 α lambda -0.2070997E-01 maximum displ.: 0.1253228 α in ANC's #84, #220, #215, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -170.9683321 -0.170968E+03 0.146E-01 2.47 0.0 T 2 -170.9673955 0.936529E-03 0.194E-01 2.41 1.0 T 3 -170.9687364 -0.134085E-02 0.812E-02 2.44 1.0 T 4 -170.9684994 0.236950E-03 0.700E-02 2.46 1.0 T 5 -170.9687671 -0.267631E-03 0.147E-02 2.44 1.0 T 6 -170.9687773 -0.102538E-04 0.547E-03 2.44 1.6 T 7 -170.9687777 -0.381637E-06 0.333E-03 2.44 2.7 T 8 -170.9687778 -0.130324E-06 0.194E-03 2.44 4.6 T 9 -170.9687779 -0.677666E-07 0.999E-04 2.44 8.9 T 10 -170.9687779 -0.718967E-08 0.283E-04 2.44 31.5 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.069 sec * total energy : -168.2601297 Eh change -0.1385065E-01 Eh gradient norm : 0.0278487 Eh/α predicted -0.1176860E-01 ( -15.03%) displ. norm : 0.3758433 α lambda -0.5672564E-02 maximum displ.: 0.1353559 α in ANC's #84, #45, #56, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -171.0362475 -0.171036E+03 0.105E-01 2.55 0.0 T 2 -171.0360006 0.246946E-03 0.139E-01 2.52 1.0 T 3 -171.0364098 -0.409164E-03 0.531E-02 2.53 1.0 T 4 -171.0363847 0.250734E-04 0.412E-02 2.54 1.0 T 5 -171.0364215 -0.368571E-04 0.149E-02 2.53 1.0 T 6 -171.0364265 -0.491462E-05 0.378E-03 2.53 2.4 T 7 -171.0364265 -0.225143E-07 0.286E-03 2.53 3.1 T 8 -171.0364265 -0.133373E-07 0.147E-03 2.53 6.1 T 9 -171.0364266 -0.646228E-07 0.362E-04 2.53 24.6 T 10 -171.0364266 -0.304465E-08 0.218E-04 2.53 40.9 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.069 sec * total energy : -168.2630238 Eh change -0.2894042E-02 Eh gradient norm : 0.0139964 Eh/α predicted -0.3240018E-02 ( 11.95%) displ. norm : 0.3458099 α lambda -0.2615473E-02 maximum displ.: 0.1021356 α in ANC's #69, #84, #32, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -171.0562856 -0.171056E+03 0.145E-01 2.53 0.0 T 2 -171.0561842 0.101453E-03 0.192E-01 2.52 1.0 T 3 -171.0564117 -0.227589E-03 0.594E-02 2.52 1.0 T 4 -171.0564110 0.731118E-06 0.448E-02 2.52 1.0 T 5 -171.0564266 -0.156165E-04 0.194E-02 2.52 1.0 T 6 -171.0564299 -0.331702E-05 0.330E-03 2.52 2.7 T 7 -171.0564298 0.150674E-06 0.337E-03 2.52 2.6 T 8 -171.0564300 -0.199980E-06 0.185E-03 2.52 4.8 T 9 -171.0564300 -0.499865E-07 0.905E-04 2.52 9.8 T 10 -171.0564301 -0.117248E-07 0.459E-04 2.52 19.4 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.069 sec * total energy : -168.2632382 Eh change -0.2144248E-03 Eh gradient norm : 0.0192682 Eh/α predicted -0.1464245E-02 ( 582.87%) displ. norm : 0.1593146 α lambda -0.1755862E-02 maximum displ.: 0.0473637 α in ANC's #69, #24, #36, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -171.0409842 -0.171041E+03 0.715E-02 2.55 0.0 T 2 -171.0409289 0.552414E-04 0.988E-02 2.56 1.0 T 3 -171.0410169 -0.879439E-04 0.291E-02 2.56 1.0 T 4 -171.0410142 0.263350E-05 0.286E-02 2.55 1.0 T 5 -171.0410213 -0.703580E-05 0.740E-03 2.56 1.2 T 6 -171.0410220 -0.747378E-06 0.160E-03 2.56 5.6 T 7 -171.0410220 0.362361E-07 0.170E-03 2.56 5.3 T 8 -171.0410220 -0.576636E-07 0.745E-04 2.56 12.0 T 9 -171.0410220 -0.119956E-07 0.370E-04 2.56 24.0 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.069 sec * total energy : -168.2643183 Eh change -0.1080075E-02 Eh gradient norm : 0.0047190 Eh/α predicted -0.9002209E-03 ( -16.65%) displ. norm : 0.2351116 α lambda -0.4990315E-03 maximum displ.: 0.0742935 α in ANC's #8, #24, #12, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -171.0358622 -0.171036E+03 0.269E-02 2.57 0.0 T 2 -171.0358622 -0.333456E-07 0.273E-02 2.57 1.0 T 3 -171.0358650 -0.272536E-05 0.139E-02 2.57 1.0 T 4 -171.0358649 0.913925E-07 0.729E-03 2.57 1.2 T 5 -171.0358654 -0.557434E-06 0.338E-03 2.57 2.6 T 6 -171.0358655 -0.817392E-07 0.524E-04 2.57 17.0 T 7 -171.0358655 -0.209440E-08 0.380E-04 2.57 23.4 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.069 sec * total energy : -168.2647130 Eh change -0.3947181E-03 Eh gradient norm : 0.0031401 Eh/α predicted -0.2633090E-03 ( -33.29%) displ. norm : 0.4665828 α lambda -0.6675581E-03 maximum displ.: 0.1663505 α in ANC's #8, #12, #24, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -171.0329428 -0.171033E+03 0.432E-02 2.59 0.0 T 2 -171.0329393 0.348956E-05 0.469E-02 2.60 1.0 T 3 -171.0329552 -0.159409E-04 0.251E-02 2.59 1.0 T 4 -171.0329559 -0.714062E-06 0.154E-02 2.59 1.0 T 5 -171.0329572 -0.125740E-05 0.948E-03 2.59 1.0 T 6 -171.0329581 -0.873568E-06 0.103E-03 2.59 8.7 T 7 -171.0329581 -0.415744E-08 0.109E-03 2.59 8.2 T 8 -171.0329581 -0.631090E-08 0.288E-04 2.59 30.9 T 9 -171.0329581 -0.158565E-09 0.290E-04 2.59 30.7 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.069 sec * total energy : -168.2652220 Eh change -0.5089673E-03 Eh gradient norm : 0.0054204 Eh/α predicted -0.4064509E-03 ( -20.14%) displ. norm : 0.4874417 α lambda -0.5238695E-03 maximum displ.: 0.1898014 α in ANC's #8, #12, #18, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -171.0345453 -0.171035E+03 0.405E-02 2.60 0.0 T 2 -171.0345378 0.745035E-05 0.493E-02 2.60 1.0 T 3 -171.0345564 -0.185854E-04 0.221E-02 2.60 1.0 T 4 -171.0345548 0.162131E-05 0.153E-02 2.60 1.0 T 5 -171.0345573 -0.249722E-05 0.793E-03 2.60 1.1 T 6 -171.0345579 -0.644107E-06 0.100E-03 2.60 8.9 T 7 -171.0345579 -0.608784E-08 0.110E-03 2.60 8.1 T 8 -171.0345579 -0.815299E-08 0.289E-04 2.60 30.8 T 9 -171.0345579 -0.320597E-09 0.255E-04 2.60 34.9 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.070 sec * total energy : -168.2656382 Eh change -0.4162154E-03 Eh gradient norm : 0.0054904 Eh/α predicted -0.3241708E-03 ( -22.11%) displ. norm : 0.4948477 α lambda -0.4804894E-03 maximum displ.: 0.2063729 α in ANC's #8, #12, #6, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -171.0392176 -0.171039E+03 0.412E-02 2.61 0.0 T 2 -171.0392045 0.131211E-04 0.552E-02 2.61 1.0 T 3 -171.0392283 -0.237683E-04 0.209E-02 2.61 1.0 T 4 -171.0392250 0.329443E-05 0.161E-02 2.61 1.0 T 5 -171.0392288 -0.379470E-05 0.657E-03 2.61 1.4 T 6 -171.0392292 -0.467907E-06 0.102E-03 2.61 8.8 T 7 -171.0392292 -0.171679E-07 0.106E-03 2.61 8.4 T 8 -171.0392293 -0.138681E-07 0.248E-04 2.61 36.0 T 9 -171.0392293 -0.154898E-10 0.229E-04 2.61 38.8 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.069 sec * total energy : -168.2660269 Eh change -0.3887437E-03 Eh gradient norm : 0.0036842 Eh/α predicted -0.2990747E-03 ( -23.07%) displ. norm : 0.5112840 α lambda -0.4484315E-03 maximum displ.: 0.2240048 α in ANC's #8, #6, #12, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -171.0440660 -0.171044E+03 0.439E-02 2.62 0.0 T 2 -171.0440572 0.884415E-05 0.564E-02 2.62 1.0 T 3 -171.0440728 -0.155723E-04 0.230E-02 2.62 1.0 T 4 -171.0440716 0.111520E-05 0.137E-02 2.62 1.0 T 5 -171.0440736 -0.192096E-05 0.477E-03 2.62 1.9 T 6 -171.0440738 -0.202356E-06 0.732E-04 2.62 12.2 T 7 -171.0440738 -0.104525E-07 0.382E-04 2.62 23.3 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.070 sec * total energy : -168.2663897 Eh change -0.3627199E-03 Eh gradient norm : 0.0032748 Eh/α predicted -0.2828310E-03 ( -22.02%) displ. norm : 0.5318971 α lambda -0.4012289E-03 maximum displ.: 0.2408387 α in ANC's #8, #6, #23, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -171.0465740 -0.171047E+03 0.473E-02 2.63 0.0 T 2 -171.0465680 0.606372E-05 0.566E-02 2.63 1.0 T 3 -171.0465795 -0.115204E-04 0.264E-02 2.63 1.0 T 4 -171.0465789 0.539394E-06 0.148E-02 2.63 1.0 T 5 -171.0465807 -0.171840E-05 0.417E-03 2.63 2.1 T 6 -171.0465808 -0.150627E-06 0.892E-04 2.63 10.0 T 7 -171.0465808 -0.812170E-08 0.711E-04 2.63 12.5 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.071 sec * total energy : -168.2667165 Eh change -0.3268278E-03 Eh gradient norm : 0.0039306 Eh/α predicted -0.2573712E-03 ( -21.25%) displ. norm : 0.5405635 α lambda -0.3555130E-03 maximum displ.: 0.2533507 α in ANC's #8, #6, #7, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -171.0467286 -0.171047E+03 0.489E-02 2.63 0.0 T 2 -171.0467181 0.105482E-04 0.554E-02 2.64 1.0 T 3 -171.0467349 -0.168142E-04 0.294E-02 2.63 1.0 T 4 -171.0467326 0.230050E-05 0.200E-02 2.63 1.0 T 5 -171.0467372 -0.458726E-05 0.281E-03 2.63 3.2 T 6 -171.0467373 -0.125131E-06 0.917E-04 2.64 9.7 T 7 -171.0467373 -0.201594E-07 0.672E-04 2.64 13.3 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.071 sec * total energy : -168.2670036 Eh change -0.2871073E-03 Eh gradient norm : 0.0037504 Eh/α predicted -0.2297000E-03 ( -20.00%) displ. norm : 0.5208016 α lambda -0.2975268E-03 maximum displ.: 0.2538185 α in ANC's #8, #6, #7, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -171.0456867 -0.171046E+03 0.453E-02 2.64 0.0 T 2 -171.0456764 0.103422E-04 0.462E-02 2.64 1.0 T 3 -171.0456913 -0.148730E-04 0.304E-02 2.64 1.0 T 4 -171.0456897 0.155109E-05 0.208E-02 2.64 1.0 T 5 -171.0456953 -0.557768E-05 0.313E-03 2.64 2.9 T 6 -171.0456954 -0.139322E-06 0.970E-04 2.64 9.2 T 7 -171.0456955 -0.260063E-07 0.706E-04 2.64 12.6 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.071 sec * total energy : -168.2672445 Eh change -0.2408743E-03 Eh gradient norm : 0.0031420 Eh/α predicted -0.1891162E-03 ( -21.49%) displ. norm : 0.4939442 α lambda -0.2538084E-03 maximum displ.: 0.2475102 α in ANC's #8, #6, #7, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -171.0446675 -0.171045E+03 0.404E-02 2.64 0.0 T 2 -171.0446627 0.470952E-05 0.349E-02 2.64 1.0 T 3 -171.0446679 -0.511981E-05 0.288E-02 2.64 1.0 T 4 -171.0446715 -0.368114E-05 0.180E-02 2.64 1.0 T 5 -171.0446739 -0.235375E-05 0.401E-03 2.64 2.2 T 6 -171.0446741 -0.169462E-06 0.942E-04 2.64 9.5 T 7 -171.0446741 -0.914525E-08 0.751E-04 2.64 11.9 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.071 sec * total energy : -168.2674492 Eh change -0.2047242E-03 Eh gradient norm : 0.0027050 Eh/α predicted -0.1578664E-03 ( -22.89%) displ. norm : 0.4477440 α lambda -0.2192250E-03 maximum displ.: 0.2247541 α in ANC's #8, #6, #7, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -171.0444152 -0.171044E+03 0.361E-02 2.64 0.0 T 2 -171.0444135 0.171502E-05 0.324E-02 2.64 1.0 T 3 -171.0444180 -0.446256E-05 0.216E-02 2.64 1.0 T 4 -171.0444193 -0.129569E-05 0.632E-03 2.64 1.4 T 5 -171.0444199 -0.630744E-06 0.302E-03 2.64 2.9 T 6 -171.0444202 -0.283232E-06 0.104E-03 2.64 8.6 T 7 -171.0444202 -0.398472E-08 0.628E-04 2.64 14.2 T 8 -171.0444202 -0.362002E-08 0.221E-04 2.64 40.3 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.071 sec * total energy : -168.2676241 Eh change -0.1749346E-03 Eh gradient norm : 0.0025685 Eh/α predicted -0.1315876E-03 ( -24.78%) displ. norm : 0.4244600 α lambda -0.1967178E-03 maximum displ.: 0.2063275 α in ANC's #8, #6, #3, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -171.0447482 -0.171045E+03 0.353E-02 2.64 0.0 T 2 -171.0447455 0.264446E-05 0.389E-02 2.64 1.0 T 3 -171.0447517 -0.617733E-05 0.190E-02 2.64 1.0 T 4 -171.0447505 0.123185E-05 0.105E-02 2.64 1.0 T 5 -171.0447526 -0.214104E-05 0.428E-03 2.64 2.1 T 6 -171.0447529 -0.251936E-06 0.819E-04 2.64 10.9 T 7 -171.0447529 -0.400166E-08 0.627E-04 2.64 14.2 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.069 sec * total energy : -168.2677844 Eh change -0.1602535E-03 Eh gradient norm : 0.0026382 Eh/α predicted -0.1160824E-03 ( -27.56%) displ. norm : 0.4681765 α lambda -0.1974277E-03 maximum displ.: 0.2191114 α in ANC's #8, #6, #3, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -171.0452440 -0.171045E+03 0.386E-02 2.63 0.0 T 2 -171.0452391 0.485196E-05 0.470E-02 2.63 1.0 T 3 -171.0452486 -0.945764E-05 0.196E-02 2.63 1.0 T 4 -171.0452467 0.188235E-05 0.126E-02 2.63 1.0 T 5 -171.0452496 -0.289505E-05 0.425E-03 2.63 2.1 T 6 -171.0452498 -0.217448E-06 0.108E-03 2.63 8.3 T 7 -171.0452498 -0.748858E-08 0.763E-04 2.63 11.7 T 8 -171.0452498 -0.475978E-08 0.279E-04 2.63 31.9 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.070 sec * total energy : -168.2679408 Eh change -0.1563971E-03 Eh gradient norm : 0.0027889 Eh/α predicted -0.1203565E-03 ( -23.04%) displ. norm : 0.4432586 α lambda -0.1697802E-03 maximum displ.: 0.1999445 α in ANC's #6, #8, #3, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -171.0463541 -0.171046E+03 0.351E-02 2.63 0.0 T 2 -171.0463500 0.412263E-05 0.430E-02 2.63 1.0 T 3 -171.0463576 -0.762197E-05 0.178E-02 2.63 1.0 T 4 -171.0463560 0.160112E-05 0.114E-02 2.63 1.0 T 5 -171.0463584 -0.243344E-05 0.333E-03 2.63 2.7 T 6 -171.0463585 -0.133504E-06 0.108E-03 2.63 8.2 T 7 -171.0463585 -0.550591E-08 0.711E-04 2.63 12.5 T 8 -171.0463586 -0.362988E-08 0.257E-04 2.63 34.7 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.069 sec * total energy : -168.2680747 Eh change -0.1338928E-03 Eh gradient norm : 0.0026335 Eh/α predicted -0.1015699E-03 ( -24.14%) displ. norm : 0.4091700 α lambda -0.1536273E-03 maximum displ.: 0.1858626 α in ANC's #6, #8, #3, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -171.0473644 -0.171047E+03 0.313E-02 2.63 0.0 T 2 -171.0473625 0.193468E-05 0.327E-02 2.63 1.0 T 3 -171.0473666 -0.409025E-05 0.177E-02 2.63 1.0 T 4 -171.0473660 0.583067E-06 0.760E-03 2.63 1.2 T 5 -171.0473673 -0.128861E-05 0.331E-03 2.63 2.7 T 6 -171.0473675 -0.204891E-06 0.108E-03 2.63 8.3 T 7 -171.0473675 -0.160975E-08 0.658E-04 2.63 13.5 T 8 -171.0473675 -0.289810E-08 0.281E-04 2.63 31.7 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.069 sec * total energy : -168.2681964 Eh change -0.1216900E-03 Eh gradient norm : 0.0023223 Eh/α predicted -0.8967712E-04 ( -26.31%) displ. norm : 0.3946108 α lambda -0.1477443E-03 maximum displ.: 0.1789770 α in ANC's #6, #3, #8, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -171.0479798 -0.171048E+03 0.325E-02 2.63 0.0 T 2 -171.0479784 0.139108E-05 0.270E-02 2.63 1.0 T 3 -171.0479797 -0.131803E-05 0.231E-02 2.63 1.0 T 4 -171.0479814 -0.166268E-05 0.103E-02 2.63 1.0 T 5 -171.0479823 -0.900457E-06 0.275E-03 2.63 3.2 T 6 -171.0479823 -0.580383E-07 0.624E-04 2.63 14.3 T 7 -171.0479823 -0.247911E-08 0.475E-04 2.63 18.7 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.069 sec * total energy : -168.2683129 Eh change -0.1165940E-03 Eh gradient norm : 0.0022758 Eh/α predicted -0.8537574E-04 ( -26.78%) displ. norm : 0.3896597 α lambda -0.1330530E-03 maximum displ.: 0.1796417 α in ANC's #6, #3, #4, ... * RMSD in coord.: 0.5912551 α energy gain -0.2203385E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0013462432611414E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010039 0.010051 0.010129 0.010161 0.010211 0.010287 0.010410 0.010423 0.010452 0.010576 0.010680 Highest eigenvalues 2.021460 2.021958 2.029543 2.031384 2.032902 2.091594 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -171.0474636 -0.171047E+03 0.367E-02 2.63 0.0 T 2 -171.0474624 0.121910E-05 0.271E-02 2.63 1.0 T 3 -171.0474593 0.309204E-05 0.311E-02 2.63 1.0 T 4 -171.0474646 -0.531961E-05 0.120E-02 2.63 1.0 T 5 -171.0474660 -0.135515E-05 0.290E-03 2.63 3.1 T 6 -171.0474660 -0.702659E-07 0.668E-04 2.63 13.3 T 7 -171.0474661 -0.496601E-08 0.548E-04 2.63 16.2 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.070 sec * total energy : -168.2684172 Eh change -0.1042062E-03 Eh gradient norm : 0.0024092 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0518067 α lambda -0.4328921E-04 maximum displ.: 0.0196587 α in ANC's #29, #8, #28, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -171.0473047 -0.171047E+03 0.887E-03 2.63 0.0 T 2 -171.0473045 0.162741E-06 0.652E-03 2.63 1.4 T 3 -171.0473038 0.737408E-06 0.951E-03 2.63 1.0 T 4 -171.0473046 -0.835249E-06 0.245E-03 2.63 3.6 T 5 -171.0473049 -0.241925E-06 0.647E-04 2.63 13.8 T 6 -171.0473049 -0.144244E-07 0.192E-04 2.63 46.4 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.071 sec * total energy : -168.2684555 Eh change -0.3835380E-04 Eh gradient norm : 0.0012676 Eh/α predicted -0.2174640E-04 ( -43.30%) displ. norm : 0.3661343 α lambda -0.1560713E-03 maximum displ.: 0.1303163 α in ANC's #29, #8, #6, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -171.0456457 -0.171046E+03 0.597E-02 2.62 0.0 T 2 -171.0456425 0.324126E-05 0.397E-02 2.63 1.0 T 3 -171.0455960 0.465228E-04 0.616E-02 2.63 1.0 T 4 -171.0456458 -0.497876E-04 0.151E-02 2.63 1.0 T 5 -171.0456499 -0.413023E-05 0.331E-03 2.63 2.7 T 6 -171.0456500 -0.120838E-06 0.845E-04 2.63 10.5 T 7 -171.0456500 0.623908E-08 0.790E-04 2.63 11.3 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.069 sec * total energy : -168.2685450 Eh change -0.8944813E-04 Eh gradient norm : 0.0048834 Eh/α predicted -0.8269394E-04 ( -7.55%) displ. norm : 0.0469686 α lambda -0.5127680E-04 maximum displ.: 0.0179151 α in ANC's #8, #6, #4, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -171.0463796 -0.171046E+03 0.126E-02 2.63 0.0 T 2 -171.0463794 0.197786E-06 0.150E-02 2.63 1.0 T 3 -171.0463802 -0.827337E-06 0.578E-03 2.63 1.5 T 4 -171.0463802 0.377699E-08 0.503E-03 2.63 1.8 T 5 -171.0463803 -0.928061E-07 0.187E-03 2.63 4.8 T 6 -171.0463804 -0.303349E-07 0.246E-04 2.63 36.3 T 7 -171.0463804 -0.206228E-09 0.218E-04 2.63 40.8 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.070 sec * total energy : -168.2685808 Eh change -0.3584854E-04 Eh gradient norm : 0.0032097 Eh/α predicted -0.2570444E-04 ( -28.30%) displ. norm : 0.0928636 α lambda -0.6502344E-04 maximum displ.: 0.0380014 α in ANC's #6, #8, #4, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -171.0476698 -0.171048E+03 0.122E-02 2.63 0.0 T 2 -171.0476697 0.313925E-07 0.819E-03 2.63 1.1 T 3 -171.0476691 0.648552E-06 0.807E-03 2.63 1.1 T 4 -171.0476701 -0.989767E-06 0.277E-03 2.63 3.2 T 5 -171.0476702 -0.104108E-06 0.112E-03 2.63 7.9 T 6 -171.0476702 -0.156044E-07 0.218E-04 2.63 40.8 T 7 -171.0476702 0.588074E-09 0.237E-04 2.63 37.6 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.071 sec * total energy : -168.2686268 Eh change -0.4604379E-04 Eh gradient norm : 0.0013503 Eh/α predicted -0.3279428E-04 ( -28.78%) displ. norm : 0.2410484 α lambda -0.5005587E-04 maximum displ.: 0.1040440 α in ANC's #8, #6, #4, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -171.0475287 -0.171048E+03 0.305E-02 2.63 0.0 T 2 -171.0475285 0.149780E-06 0.205E-02 2.63 1.0 T 3 -171.0475257 0.280753E-05 0.260E-02 2.63 1.0 T 4 -171.0475290 -0.328423E-05 0.385E-03 2.63 2.3 T 5 -171.0475293 -0.311990E-06 0.109E-03 2.63 8.2 T 6 -171.0475293 -0.280076E-07 0.640E-04 2.63 13.9 T 7 -171.0475293 -0.115972E-08 0.336E-04 2.63 26.5 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.071 sec * total energy : -168.2686788 Eh change -0.5193141E-04 Eh gradient norm : 0.0031573 Eh/α predicted -0.2568679E-04 ( -50.54%) displ. norm : 0.1829266 α lambda -0.4521731E-04 maximum displ.: 0.0794007 α in ANC's #8, #6, #4, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -171.0468773 -0.171047E+03 0.233E-02 2.63 0.0 T 2 -171.0468770 0.296943E-06 0.170E-02 2.63 1.0 T 3 -171.0468758 0.121747E-05 0.202E-02 2.63 1.0 T 4 -171.0468774 -0.167022E-05 0.409E-03 2.63 2.2 T 5 -171.0468776 -0.137256E-06 0.604E-04 2.63 14.8 T 6 -171.0468776 -0.531227E-08 0.363E-04 2.63 24.5 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.070 sec * total energy : -168.2687187 Eh change -0.3989203E-04 Eh gradient norm : 0.0026941 Eh/α predicted -0.2342573E-04 ( -41.28%) displ. norm : 0.3385632 α lambda -0.8061799E-04 maximum displ.: 0.1498210 α in ANC's #6, #8, #4, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -171.0459243 -0.171046E+03 0.410E-02 2.62 0.0 T 2 -171.0459231 0.120513E-05 0.316E-02 2.62 1.0 T 3 -171.0459211 0.203009E-05 0.329E-02 2.62 1.0 T 4 -171.0459248 -0.370126E-05 0.865E-03 2.62 1.0 T 5 -171.0459254 -0.580267E-06 0.113E-03 2.62 7.9 T 6 -171.0459254 -0.167001E-07 0.624E-04 2.62 14.3 T 7 -171.0459254 0.768836E-09 0.511E-04 2.62 17.4 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.071 sec * total energy : -168.2687828 Eh change -0.6414435E-04 Eh gradient norm : 0.0016840 Eh/α predicted -0.4493028E-04 ( -29.95%) displ. norm : 0.5447902 α lambda -0.7052399E-04 maximum displ.: 0.2471957 α in ANC's #6, #8, #3, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -171.0446781 -0.171045E+03 0.607E-02 2.62 0.0 T 2 -171.0446749 0.318735E-05 0.481E-02 2.62 1.0 T 3 -171.0446715 0.343293E-05 0.481E-02 2.62 1.0 T 4 -171.0446792 -0.770473E-05 0.136E-02 2.62 1.0 T 5 -171.0446806 -0.146427E-05 0.171E-03 2.62 5.2 T 6 -171.0446807 -0.479021E-07 0.937E-04 2.62 9.5 T 7 -171.0446807 0.168188E-08 0.802E-04 2.62 11.1 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.070 sec * total energy : -168.2688565 Eh change -0.7373273E-04 Eh gradient norm : 0.0025573 Eh/α predicted -0.3991453E-04 ( -45.87%) displ. norm : 0.2404541 α lambda -0.5483441E-04 maximum displ.: 0.1125757 α in ANC's #6, #8, #3, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -171.0458169 -0.171046E+03 0.220E-02 2.62 0.0 T 2 -171.0458166 0.332744E-06 0.175E-02 2.62 1.0 T 3 -171.0458163 0.252338E-06 0.168E-02 2.62 1.0 T 4 -171.0458171 -0.725152E-06 0.431E-03 2.62 2.1 T 5 -171.0458173 -0.256514E-06 0.629E-04 2.62 14.2 T 6 -171.0458173 -0.968598E-08 0.362E-04 2.62 24.6 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.071 sec * total energy : -168.2689055 Eh change -0.4893407E-04 Eh gradient norm : 0.0024134 Eh/α predicted -0.2901765E-04 ( -40.70%) displ. norm : 0.4546398 α lambda -0.1208943E-03 maximum displ.: 0.2125269 α in ANC's #6, #8, #3, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -171.0475963 -0.171048E+03 0.372E-02 2.62 0.0 T 2 -171.0475957 0.580894E-06 0.279E-02 2.62 1.0 T 3 -171.0475938 0.183768E-05 0.305E-02 2.62 1.0 T 4 -171.0475967 -0.289728E-05 0.607E-03 2.62 1.5 T 5 -171.0475974 -0.704437E-06 0.117E-03 2.62 7.6 T 6 -171.0475975 -0.304142E-07 0.571E-04 2.62 15.6 T 7 -171.0475975 -0.151462E-08 0.494E-04 2.62 18.0 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.071 sec * total energy : -168.2690051 Eh change -0.9964291E-04 Eh gradient norm : 0.0020750 Eh/α predicted -0.7294211E-04 ( -26.80%) displ. norm : 0.5510673 α lambda -0.1222829E-03 maximum displ.: 0.2574910 α in ANC's #6, #3, #8, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -171.0474235 -0.171047E+03 0.441E-02 2.62 0.0 T 2 -171.0474229 0.617591E-06 0.315E-02 2.62 1.0 T 3 -171.0474186 0.432583E-05 0.376E-02 2.62 1.0 T 4 -171.0474243 -0.569494E-05 0.567E-03 2.62 1.6 T 5 -171.0474252 -0.911274E-06 0.180E-03 2.62 5.0 T 6 -171.0474252 -0.517200E-07 0.707E-04 2.62 12.6 T 7 -171.0474252 -0.186830E-08 0.579E-04 2.62 15.4 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.071 sec * total energy : -168.2691041 Eh change -0.9900232E-04 Eh gradient norm : 0.0023109 Eh/α predicted -0.7971249E-04 ( -19.48%) displ. norm : 0.5232161 α lambda -0.1082025E-03 maximum displ.: 0.2438489 α in ANC's #6, #3, #8, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -171.0470827 -0.171047E+03 0.411E-02 2.62 0.0 T 2 -171.0470823 0.439155E-06 0.281E-02 2.62 1.0 T 3 -171.0470768 0.542763E-05 0.350E-02 2.61 1.0 T 4 -171.0470836 -0.670906E-05 0.418E-03 2.62 2.1 T 5 -171.0470842 -0.669574E-06 0.212E-03 2.62 4.2 T 6 -171.0470843 -0.109925E-06 0.729E-04 2.62 12.2 T 7 -171.0470843 0.317272E-09 0.538E-04 2.62 16.5 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.070 sec * total energy : -168.2691935 Eh change -0.8935500E-04 Eh gradient norm : 0.0025522 Eh/α predicted -0.6891254E-04 ( -22.88%) displ. norm : 0.5153209 α lambda -0.1165309E-03 maximum displ.: 0.2383819 α in ANC's #6, #3, #8, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -171.0469539 -0.171047E+03 0.415E-02 2.61 0.0 T 2 -171.0469534 0.593856E-06 0.280E-02 2.62 1.0 T 3 -171.0469462 0.718805E-05 0.344E-02 2.61 1.0 T 4 -171.0469551 -0.896135E-05 0.454E-03 2.62 2.0 T 5 -171.0469557 -0.566463E-06 0.201E-03 2.62 4.4 T 6 -171.0469558 -0.107764E-06 0.768E-04 2.61 11.6 T 7 -171.0469558 0.287457E-09 0.563E-04 2.61 15.8 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.069 sec * total energy : -168.2692901 Eh change -0.9657445E-04 Eh gradient norm : 0.0024017 Eh/α predicted -0.7373957E-04 ( -23.64%) displ. norm : 0.5036461 α lambda -0.1233516E-03 maximum displ.: 0.2310447 α in ANC's #6, #3, #8, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -171.0466289 -0.171047E+03 0.430E-02 2.61 0.0 T 2 -171.0466279 0.108145E-05 0.299E-02 2.62 1.0 T 3 -171.0466217 0.618046E-05 0.345E-02 2.61 1.0 T 4 -171.0466306 -0.886902E-05 0.736E-03 2.61 1.2 T 5 -171.0466312 -0.638749E-06 0.232E-03 2.61 3.8 T 6 -171.0466313 -0.718216E-07 0.663E-04 2.61 13.4 T 7 -171.0466313 0.131845E-08 0.475E-04 2.61 18.8 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.071 sec * total energy : -168.2693906 Eh change -0.1005764E-03 Eh gradient norm : 0.0021324 Eh/α predicted -0.7732153E-04 ( -23.12%) displ. norm : 0.4754330 α lambda -0.1192614E-03 maximum displ.: 0.2140429 α in ANC's #6, #3, #8, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -171.0465843 -0.171047E+03 0.425E-02 2.61 0.0 T 2 -171.0465831 0.128090E-05 0.308E-02 2.61 1.0 T 3 -171.0465793 0.375816E-05 0.334E-02 2.61 1.0 T 4 -171.0465862 -0.691604E-05 0.101E-02 2.61 1.0 T 5 -171.0465870 -0.770121E-06 0.298E-03 2.61 3.0 T 6 -171.0465871 -0.882586E-07 0.632E-04 2.61 14.1 T 7 -171.0465871 0.235735E-08 0.410E-04 2.61 21.7 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.071 sec * total energy : -168.2694867 Eh change -0.9611471E-04 Eh gradient norm : 0.0023068 Eh/α predicted -0.7311360E-04 ( -23.93%) displ. norm : 0.5076701 α lambda -0.1195905E-03 maximum displ.: 0.2277458 α in ANC's #6, #3, #8, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -171.0454811 -0.171045E+03 0.451E-02 2.61 0.0 T 2 -171.0454801 0.984506E-06 0.328E-02 2.61 1.0 T 3 -171.0454758 0.426809E-05 0.364E-02 2.61 1.0 T 4 -171.0454833 -0.748232E-05 0.107E-02 2.61 1.0 T 5 -171.0454843 -0.101834E-05 0.355E-03 2.61 2.5 T 6 -171.0454845 -0.137342E-06 0.725E-04 2.61 12.3 T 7 -171.0454845 0.188339E-08 0.463E-04 2.61 19.2 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.070 sec * total energy : -168.2695857 Eh change -0.9892101E-04 Eh gradient norm : 0.0024987 Eh/α predicted -0.7521018E-04 ( -23.97%) displ. norm : 0.5096170 α lambda -0.1447129E-03 maximum displ.: 0.2085951 α in ANC's #6, #3, #8, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -171.0479953 -0.171048E+03 0.467E-02 2.60 0.0 T 2 -171.0479947 0.592543E-06 0.351E-02 2.61 1.0 T 3 -171.0479909 0.381267E-05 0.406E-02 2.60 1.0 T 4 -171.0479983 -0.745636E-05 0.137E-02 2.61 1.0 T 5 -171.0480002 -0.191202E-05 0.509E-03 2.61 1.8 T 6 -171.0480005 -0.229755E-06 0.115E-03 2.61 7.8 T 7 -171.0480005 0.205318E-09 0.648E-04 2.61 13.8 T 8 -171.0480005 -0.140436E-07 0.578E-04 2.61 15.4 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.070 sec * total energy : -168.2696892 Eh change -0.1035353E-03 Eh gradient norm : 0.0028142 Eh/α predicted -0.9115040E-04 ( -11.96%) displ. norm : 0.6406151 α lambda -0.1383235E-03 maximum displ.: 0.2923584 α in ANC's #6, #3, #8, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -171.0418251 -0.171042E+03 0.525E-02 2.60 0.0 T 2 -171.0418257 -0.663674E-06 0.365E-02 2.60 1.0 T 3 -171.0418146 0.111733E-04 0.495E-02 2.60 1.0 T 4 -171.0418283 -0.137402E-04 0.107E-02 2.60 1.0 T 5 -171.0418301 -0.182987E-05 0.413E-03 2.60 2.2 T 6 -171.0418303 -0.202625E-06 0.118E-03 2.60 7.5 T 7 -171.0418303 -0.650979E-08 0.661E-04 2.60 13.5 T 8 -171.0418303 -0.564452E-08 0.409E-04 2.60 21.8 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.071 sec * total energy : -168.2697797 Eh change -0.9044919E-04 Eh gradient norm : 0.0034708 Eh/α predicted -0.9754754E-04 ( 7.85%) displ. norm : 0.3693086 α lambda -0.1231898E-03 maximum displ.: 0.1424287 α in ANC's #3, #6, #5, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -171.0451417 -0.171045E+03 0.299E-02 2.60 0.0 T 2 -171.0451426 -0.940089E-06 0.227E-02 2.60 1.0 T 3 -171.0451401 0.247316E-05 0.321E-02 2.60 1.0 T 4 -171.0451431 -0.300345E-05 0.943E-03 2.60 1.0 T 5 -171.0451444 -0.127247E-05 0.366E-03 2.60 2.4 T 6 -171.0451445 -0.923121E-07 0.132E-03 2.60 6.7 T 7 -171.0451445 -0.171442E-07 0.613E-04 2.60 14.5 T 8 -171.0451445 -0.388465E-08 0.339E-04 2.60 26.3 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.071 sec * total energy : -168.2698704 Eh change -0.9069905E-04 Eh gradient norm : 0.0027080 Eh/α predicted -0.7000160E-04 ( -22.82%) displ. norm : 0.4409705 α lambda -0.1057765E-03 maximum displ.: 0.1880327 α in ANC's #6, #3, #8, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -171.0467947 -0.171047E+03 0.332E-02 2.59 0.0 T 2 -171.0467954 -0.729423E-06 0.232E-02 2.60 1.0 T 3 -171.0467876 0.786793E-05 0.391E-02 2.59 1.0 T 4 -171.0467956 -0.809200E-05 0.900E-03 2.59 1.0 T 5 -171.0467974 -0.174728E-05 0.329E-03 2.59 2.7 T 6 -171.0467975 -0.835059E-07 0.103E-03 2.59 8.6 T 7 -171.0467975 -0.145466E-07 0.564E-04 2.59 15.8 T 8 -171.0467975 -0.174589E-08 0.338E-04 2.59 26.4 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.070 sec * total energy : -168.2699556 Eh change -0.8528065E-04 Eh gradient norm : 0.0023805 Eh/α predicted -0.6317520E-04 ( -25.92%) displ. norm : 0.4952584 α lambda -0.1101242E-03 maximum displ.: 0.2158948 α in ANC's #6, #3, #8, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -171.0477930 -0.171048E+03 0.365E-02 2.60 0.0 T 2 -171.0477931 -0.135326E-06 0.262E-02 2.60 1.0 T 3 -171.0477855 0.761664E-05 0.384E-02 2.59 1.0 T 4 -171.0477945 -0.898036E-05 0.821E-03 2.60 1.1 T 5 -171.0477958 -0.132937E-05 0.267E-03 2.60 3.3 T 6 -171.0477959 -0.798981E-07 0.736E-04 2.60 12.1 T 7 -171.0477959 -0.112946E-07 0.506E-04 2.60 17.6 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.070 sec * total energy : -168.2700414 Eh change -0.8577677E-04 Eh gradient norm : 0.0020326 Eh/α predicted -0.6856979E-04 ( -20.06%) displ. norm : 0.5461319 α lambda -0.9105612E-04 maximum displ.: 0.2446720 α in ANC's #3, #6, #8, ... * RMSD in coord.: 0.6966653 α energy gain -0.1728463E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0013175031026276E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010042 0.010049 0.010132 0.010142 0.010217 0.010289 0.010379 0.010435 0.010450 0.010561 0.010678 Highest eigenvalues 2.021299 2.021440 2.024606 2.030716 2.032306 2.096684 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -171.0465263 -0.171047E+03 0.406E-02 2.60 0.0 T 2 -171.0465260 0.239092E-06 0.281E-02 2.60 1.0 T 3 -171.0465141 0.119689E-04 0.411E-02 2.59 1.0 T 4 -171.0465277 -0.135963E-04 0.109E-02 2.60 1.0 T 5 -171.0465293 -0.159895E-05 0.234E-03 2.60 3.8 T 6 -171.0465293 -0.947005E-07 0.784E-04 2.60 11.4 T 7 -171.0465294 -0.878498E-08 0.558E-04 2.60 16.0 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.071 sec * total energy : -168.2701142 Eh change -0.7282384E-04 Eh gradient norm : 0.0024783 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0413208 α lambda -0.3546852E-04 maximum displ.: 0.0199530 α in ANC's #10, #19, #21, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -171.0484428 -0.171048E+03 0.594E-03 2.60 0.0 T 2 -171.0484428 -0.657019E-07 0.405E-03 2.60 2.2 T 3 -171.0484427 0.105913E-06 0.530E-03 2.60 1.7 T 4 -171.0484429 -0.136491E-06 0.193E-03 2.60 4.6 T 5 -171.0484429 -0.257456E-07 0.661E-04 2.60 13.5 T 6 -171.0484429 -0.385162E-08 0.176E-04 2.60 50.7 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.071 sec * total energy : -168.2701427 Eh change -0.2848454E-04 Eh gradient norm : 0.0010678 Eh/α predicted -0.1780209E-04 ( -37.50%) displ. norm : 0.1771072 α lambda -0.6035998E-04 maximum displ.: 0.0907061 α in ANC's #10, #19, #21, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -171.0517505 -0.171052E+03 0.233E-02 2.60 0.0 T 2 -171.0517502 0.299251E-06 0.231E-02 2.60 1.0 T 3 -171.0517519 -0.170528E-05 0.151E-02 2.60 1.0 T 4 -171.0517522 -0.283487E-06 0.103E-02 2.60 1.0 T 5 -171.0517525 -0.320196E-06 0.372E-03 2.60 2.4 T 6 -171.0517526 -0.107251E-06 0.106E-03 2.60 8.4 T 7 -171.0517526 -0.138833E-07 0.487E-04 2.60 18.3 T 8 -171.0517526 -0.210963E-08 0.257E-04 2.60 34.6 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.070 sec * total energy : -168.2701821 Eh change -0.3940986E-04 Eh gradient norm : 0.0032025 Eh/α predicted -0.3060119E-04 ( -22.35%) displ. norm : 0.0723498 α lambda -0.3683934E-04 maximum displ.: 0.0377510 α in ANC's #10, #8, #19, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -171.0508211 -0.171051E+03 0.991E-03 2.60 0.0 T 2 -171.0508210 0.528793E-07 0.994E-03 2.60 1.0 T 3 -171.0508213 -0.294656E-06 0.585E-03 2.60 1.5 T 4 -171.0508214 -0.290359E-07 0.454E-03 2.60 2.0 T 5 -171.0508215 -0.925310E-07 0.114E-03 2.60 7.8 T 6 -171.0508215 -0.124064E-07 0.270E-04 2.60 33.0 T 7 -171.0508215 -0.512074E-09 0.252E-04 2.60 35.3 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.071 sec * total energy : -168.2702048 Eh change -0.2268555E-04 Eh gradient norm : 0.0026915 Eh/α predicted -0.1851712E-04 ( -18.37%) displ. norm : 0.0943050 α lambda -0.4117157E-04 maximum displ.: 0.0526871 α in ANC's #10, #8, #1, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -171.0486790 -0.171049E+03 0.788E-03 2.61 0.0 T 2 -171.0486790 -0.179335E-07 0.567E-03 2.60 1.6 T 3 -171.0486788 0.270540E-06 0.776E-03 2.61 1.1 T 4 -171.0486791 -0.323610E-06 0.254E-03 2.61 3.5 T 5 -171.0486792 -0.101786E-06 0.965E-04 2.60 9.2 T 6 -171.0486792 -0.763868E-08 0.221E-04 2.60 40.3 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.071 sec * total energy : -168.2702387 Eh change -0.3387928E-04 Eh gradient norm : 0.0014784 Eh/α predicted -0.2076906E-04 ( -38.70%) displ. norm : 0.2976317 α lambda -0.6158278E-04 maximum displ.: 0.1629410 α in ANC's #10, #8, #1, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -171.0447266 -0.171045E+03 0.229E-02 2.61 0.0 T 2 -171.0447259 0.685317E-06 0.180E-02 2.60 1.0 T 3 -171.0447245 0.135138E-05 0.228E-02 2.61 1.0 T 4 -171.0447261 -0.160511E-05 0.853E-03 2.61 1.0 T 5 -171.0447280 -0.183617E-05 0.283E-03 2.60 3.1 T 6 -171.0447281 -0.836937E-07 0.612E-04 2.60 14.6 T 7 -171.0447281 -0.377918E-08 0.386E-04 2.60 23.1 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.071 sec * total energy : -168.2702968 Eh change -0.5807722E-04 Eh gradient norm : 0.0026639 Eh/α predicted -0.3200777E-04 ( -44.89%) displ. norm : 0.1583596 α lambda -0.3544140E-04 maximum displ.: 0.0862321 α in ANC's #10, #8, #1, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -171.0449778 -0.171045E+03 0.107E-02 2.60 0.0 T 2 -171.0449776 0.147154E-06 0.815E-03 2.60 1.1 T 3 -171.0449774 0.216793E-06 0.927E-03 2.60 1.0 T 4 -171.0449778 -0.415014E-06 0.408E-03 2.60 2.2 T 5 -171.0449780 -0.172581E-06 0.960E-04 2.60 9.3 T 6 -171.0449780 -0.846083E-08 0.301E-04 2.60 29.6 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.071 sec * total energy : -168.2703297 Eh change -0.3291251E-04 Eh gradient norm : 0.0024536 Eh/α predicted -0.1816934E-04 ( -44.80%) displ. norm : 0.3624822 α lambda -0.9164113E-04 maximum displ.: 0.1935432 α in ANC's #10, #8, #1, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -171.0468797 -0.171047E+03 0.228E-02 2.60 0.0 T 2 -171.0468790 0.669856E-06 0.175E-02 2.60 1.0 T 3 -171.0468786 0.397468E-06 0.175E-02 2.60 1.0 T 4 -171.0468803 -0.162814E-05 0.854E-03 2.60 1.0 T 5 -171.0468807 -0.450002E-06 0.173E-03 2.60 5.1 T 6 -171.0468807 -0.262648E-07 0.632E-04 2.60 14.1 T 7 -171.0468808 -0.409858E-08 0.308E-04 2.60 29.0 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.070 sec * total energy : -168.2704071 Eh change -0.7742097E-04 Eh gradient norm : 0.0013142 Eh/α predicted -0.5184305E-04 ( -33.04%) displ. norm : 0.7498136 α lambda -0.1014050E-03 maximum displ.: 0.3963070 α in ANC's #10, #8, #1, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -171.0482938 -0.171048E+03 0.444E-02 2.61 0.0 T 2 -171.0482916 0.223377E-05 0.346E-02 2.60 1.0 T 3 -171.0482918 -0.178177E-06 0.313E-02 2.61 1.0 T 4 -171.0482966 -0.482434E-05 0.111E-02 2.60 1.0 T 5 -171.0482976 -0.952670E-06 0.283E-03 2.61 3.2 T 6 -171.0482976 -0.718139E-07 0.106E-03 2.60 8.4 T 7 -171.0482976 -0.458277E-08 0.657E-04 2.60 13.6 T 8 -171.0482976 -0.413368E-08 0.296E-04 2.60 30.1 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.070 sec * total energy : -168.2705177 Eh change -0.1106069E-03 Eh gradient norm : 0.0024357 Eh/α predicted -0.6337201E-04 ( -42.71%) displ. norm : 0.3833312 α lambda -0.6726609E-04 maximum displ.: 0.1980487 α in ANC's #10, #8, #1, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -171.0489605 -0.171049E+03 0.211E-02 2.61 0.0 T 2 -171.0489601 0.442562E-06 0.167E-02 2.61 1.0 T 3 -171.0489601 -0.349923E-07 0.151E-02 2.61 1.0 T 4 -171.0489609 -0.761847E-06 0.490E-03 2.61 1.8 T 5 -171.0489613 -0.468262E-06 0.144E-03 2.61 6.2 T 6 -171.0489614 -0.263215E-07 0.588E-04 2.61 15.1 T 7 -171.0489614 0.260627E-09 0.450E-04 2.61 19.8 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.071 sec * total energy : -168.2705783 Eh change -0.6055685E-04 Eh gradient norm : 0.0023057 Eh/α predicted -0.3857562E-04 ( -36.30%) displ. norm : 0.4573555 α lambda -0.1020868E-03 maximum displ.: 0.2248325 α in ANC's #10, #8, #1, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -171.0498135 -0.171050E+03 0.259E-02 2.61 0.0 T 2 -171.0498124 0.115434E-05 0.239E-02 2.61 1.0 T 3 -171.0498136 -0.122774E-05 0.175E-02 2.61 1.0 T 4 -171.0498138 -0.157370E-06 0.849E-03 2.61 1.0 T 5 -171.0498148 -0.105718E-05 0.156E-03 2.61 5.7 T 6 -171.0498149 -0.597496E-07 0.818E-04 2.61 10.9 T 7 -171.0498149 -0.141665E-08 0.493E-04 2.61 18.1 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.070 sec * total energy : -168.2706703 Eh change -0.9205198E-04 Eh gradient norm : 0.0016202 Eh/α predicted -0.6172237E-04 ( -32.95%) displ. norm : 0.8437307 α lambda -0.1351394E-03 maximum displ.: 0.3868015 α in ANC's #10, #8, #1, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -171.0481206 -0.171048E+03 0.516E-02 2.62 0.0 T 2 -171.0481149 0.570785E-05 0.511E-02 2.62 1.0 T 3 -171.0481217 -0.680998E-05 0.329E-02 2.62 1.0 T 4 -171.0481217 -0.414167E-08 0.191E-02 2.62 1.0 T 5 -171.0481254 -0.375024E-05 0.304E-03 2.62 2.9 T 6 -171.0481257 -0.248408E-06 0.151E-03 2.62 5.9 T 7 -171.0481257 -0.506083E-08 0.960E-04 2.62 9.3 T 8 -171.0481257 -0.328384E-08 0.456E-04 2.62 19.5 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.070 sec * total energy : -168.2708416 Eh change -0.1712561E-03 Eh gradient norm : 0.0021823 Eh/α predicted -0.8895190E-04 ( -48.06%) displ. norm : 0.5058564 α lambda -0.1247173E-03 maximum displ.: 0.2220711 α in ANC's #1, #8, #10, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -171.0474182 -0.171047E+03 0.338E-02 2.62 0.0 T 2 -171.0474162 0.199211E-05 0.327E-02 2.62 1.0 T 3 -171.0474185 -0.231838E-05 0.212E-02 2.62 1.0 T 4 -171.0474186 -0.876707E-07 0.119E-02 2.62 1.0 T 5 -171.0474199 -0.127444E-05 0.170E-03 2.62 5.2 T 6 -171.0474199 -0.634791E-07 0.824E-04 2.62 10.8 T 7 -171.0474199 -0.196451E-09 0.637E-04 2.62 14.0 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.069 sec * total energy : -168.2709553 Eh change -0.1137377E-03 Eh gradient norm : 0.0026492 Eh/α predicted -0.7831708E-04 ( -31.14%) displ. norm : 0.5248685 α lambda -0.1603377E-03 maximum displ.: 0.2414088 α in ANC's #1, #8, #5, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -171.0480710 -0.171048E+03 0.418E-02 2.63 0.0 T 2 -171.0480682 0.284728E-05 0.405E-02 2.62 1.0 T 3 -171.0480717 -0.353170E-05 0.251E-02 2.62 1.0 T 4 -171.0480720 -0.291620E-06 0.125E-02 2.63 1.0 T 5 -171.0480732 -0.125875E-05 0.198E-03 2.62 4.5 T 6 -171.0480733 -0.666738E-07 0.868E-04 2.62 10.3 T 7 -171.0480733 0.217167E-08 0.749E-04 2.62 11.9 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.069 sec * total energy : -168.2710981 Eh change -0.1428018E-03 Eh gradient norm : 0.0028347 Eh/α predicted -0.1022590E-03 ( -28.39%) displ. norm : 0.5667175 α lambda -0.1783799E-03 maximum displ.: 0.2671626 α in ANC's #1, #8, #5, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -171.0470311 -0.171047E+03 0.477E-02 2.63 0.0 T 2 -171.0470284 0.274821E-05 0.441E-02 2.63 1.0 T 3 -171.0470319 -0.359342E-05 0.290E-02 2.63 1.0 T 4 -171.0470332 -0.124316E-05 0.879E-03 2.63 1.0 T 5 -171.0470338 -0.641934E-06 0.218E-03 2.63 4.1 T 6 -171.0470339 -0.645719E-07 0.891E-04 2.63 10.0 T 7 -171.0470339 -0.793659E-08 0.871E-04 2.63 10.2 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.070 sec * total energy : -168.2712518 Eh change -0.1536956E-03 Eh gradient norm : 0.0024190 Eh/α predicted -0.1178351E-03 ( -23.33%) displ. norm : 0.5484102 α lambda -0.1618234E-03 maximum displ.: 0.2653129 α in ANC's #1, #8, #5, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -171.0464421 -0.171046E+03 0.475E-02 2.63 0.0 T 2 -171.0464396 0.254680E-05 0.431E-02 2.63 1.0 T 3 -171.0464431 -0.356065E-05 0.292E-02 2.63 1.0 T 4 -171.0464445 -0.135774E-05 0.864E-03 2.63 1.0 T 5 -171.0464452 -0.692353E-06 0.273E-03 2.63 3.3 T 6 -171.0464453 -0.747412E-07 0.812E-04 2.63 11.0 T 7 -171.0464452 0.267084E-08 0.846E-04 2.63 10.5 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.069 sec * total energy : -168.2713850 Eh change -0.1331692E-03 Eh gradient norm : 0.0018229 Eh/α predicted -0.1052467E-03 ( -20.97%) displ. norm : 0.7335420 α lambda -0.1248327E-03 maximum displ.: 0.3649426 α in ANC's #1, #8, #5, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -171.0453507 -0.171045E+03 0.612E-02 2.62 0.0 T 2 -171.0453468 0.398524E-05 0.542E-02 2.62 1.0 T 3 -171.0453524 -0.560754E-05 0.390E-02 2.62 1.0 T 4 -171.0453542 -0.182165E-05 0.157E-02 2.62 1.0 T 5 -171.0453568 -0.264695E-05 0.348E-03 2.62 2.6 T 6 -171.0453571 -0.228887E-06 0.126E-03 2.62 7.1 T 7 -171.0453571 -0.926394E-08 0.103E-03 2.62 8.6 T 8 -171.0453571 -0.146200E-07 0.341E-04 2.62 26.2 T 9 -171.0453571 0.330914E-09 0.197E-04 2.62 45.3 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.070 sec * total energy : -168.2715183 Eh change -0.1333621E-03 Eh gradient norm : 0.0022076 Eh/α predicted -0.7734521E-04 ( -42.00%) displ. norm : 0.2846443 α lambda -0.6978289E-04 maximum displ.: 0.1480936 α in ANC's #1, #5, #8, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -171.0465513 -0.171047E+03 0.217E-02 2.62 0.0 T 2 -171.0465509 0.483948E-06 0.179E-02 2.62 1.0 T 3 -171.0465513 -0.454179E-06 0.146E-02 2.62 1.0 T 4 -171.0465518 -0.440298E-06 0.591E-03 2.62 1.5 T 5 -171.0465522 -0.491198E-06 0.179E-03 2.62 5.0 T 6 -171.0465523 -0.497444E-07 0.531E-04 2.62 16.8 T 7 -171.0465523 -0.428261E-08 0.324E-04 2.62 27.5 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.069 sec * total energy : -168.2715792 Eh change -0.6081997E-04 Eh gradient norm : 0.0020626 Eh/α predicted -0.3772009E-04 ( -37.98%) displ. norm : 0.4159978 α lambda -0.1209937E-03 maximum displ.: 0.2143134 α in ANC's #1, #5, #8, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -171.0479278 -0.171048E+03 0.324E-02 2.62 0.0 T 2 -171.0479269 0.867466E-06 0.254E-02 2.62 1.0 T 3 -171.0479267 0.234128E-06 0.235E-02 2.61 1.0 T 4 -171.0479281 -0.142901E-05 0.859E-03 2.61 1.0 T 5 -171.0479293 -0.123566E-05 0.237E-03 2.62 3.8 T 6 -171.0479294 -0.117874E-06 0.815E-04 2.62 10.9 T 7 -171.0479294 -0.844497E-08 0.491E-04 2.61 18.1 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.069 sec * total energy : -168.2716785 Eh change -0.9932746E-04 Eh gradient norm : 0.0021548 Eh/α predicted -0.7096906E-04 ( -28.55%) displ. norm : 0.4637633 α lambda -0.1235403E-03 maximum displ.: 0.2367210 α in ANC's #1, #5, #8, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -171.0487076 -0.171049E+03 0.379E-02 2.61 0.0 T 2 -171.0487066 0.953661E-06 0.285E-02 2.61 1.0 T 3 -171.0487042 0.241426E-05 0.310E-02 2.61 1.0 T 4 -171.0487078 -0.362831E-05 0.775E-03 2.61 1.1 T 5 -171.0487089 -0.105908E-05 0.197E-03 2.61 4.5 T 6 -171.0487090 -0.513801E-07 0.819E-04 2.61 10.9 T 7 -171.0487090 -0.520143E-08 0.528E-04 2.61 16.9 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.071 sec * total energy : -168.2717751 Eh change -0.9659477E-04 Eh gradient norm : 0.0021243 Eh/α predicted -0.7505736E-04 ( -22.30%) displ. norm : 0.4141118 α lambda -0.9740899E-04 maximum displ.: 0.2087540 α in ANC's #1, #5, #3, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -171.0487578 -0.171049E+03 0.361E-02 2.61 0.0 T 2 -171.0487571 0.678203E-06 0.252E-02 2.61 1.0 T 3 -171.0487516 0.545013E-05 0.340E-02 2.61 1.0 T 4 -171.0487582 -0.657328E-05 0.688E-03 2.61 1.3 T 5 -171.0487586 -0.368921E-06 0.101E-03 2.61 8.9 T 6 -171.0487586 -0.154555E-07 0.667E-04 2.61 13.4 T 7 -171.0487586 -0.496385E-09 0.385E-04 2.61 23.1 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.070 sec * total energy : -168.2718503 Eh change -0.7523138E-04 Eh gradient norm : 0.0019220 Eh/α predicted -0.5705920E-04 ( -24.16%) displ. norm : 0.5272665 α lambda -0.7987685E-04 maximum displ.: 0.2632079 α in ANC's #1, #5, #3, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -171.0485201 -0.171049E+03 0.503E-02 2.61 0.0 T 2 -171.0485191 0.972465E-06 0.334E-02 2.61 1.0 T 3 -171.0485021 0.169908E-04 0.464E-02 2.61 1.0 T 4 -171.0485214 -0.192736E-04 0.132E-02 2.61 1.0 T 5 -171.0485225 -0.108257E-05 0.330E-03 2.61 2.7 T 6 -171.0485226 -0.134376E-06 0.978E-04 2.61 9.1 T 7 -171.0485226 -0.355385E-08 0.632E-04 2.61 14.1 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.070 sec * total energy : -168.2719260 Eh change -0.7567256E-04 Eh gradient norm : 0.0020628 Eh/α predicted -0.4487696E-04 ( -40.70%) displ. norm : 0.1387423 α lambda -0.3690032E-04 maximum displ.: 0.0701410 α in ANC's #1, #5, #3, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -171.0482893 -0.171048E+03 0.160E-02 2.61 0.0 T 2 -171.0482891 0.158573E-06 0.129E-02 2.61 1.0 T 3 -171.0482894 -0.311232E-06 0.102E-02 2.61 1.0 T 4 -171.0482898 -0.379650E-06 0.425E-03 2.61 2.1 T 5 -171.0482899 -0.124306E-06 0.148E-03 2.61 6.0 T 6 -171.0482900 -0.208910E-07 0.393E-04 2.61 22.7 T 7 -171.0482900 -0.308376E-09 0.215E-04 2.61 41.4 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.069 sec * total energy : -168.2719576 Eh change -0.3156514E-04 Eh gradient norm : 0.0017396 Eh/α predicted -0.1880928E-04 ( -40.41%) displ. norm : 0.3899832 α lambda -0.7634643E-04 maximum displ.: 0.1809948 α in ANC's #1, #5, #3, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -171.0492715 -0.171049E+03 0.515E-02 2.62 0.0 T 2 -171.0492684 0.307789E-05 0.480E-02 2.62 1.0 T 3 -171.0492766 -0.815263E-05 0.294E-02 2.62 1.0 T 4 -171.0492779 -0.137711E-05 0.116E-02 2.62 1.0 T 5 -171.0492793 -0.132264E-05 0.418E-03 2.62 2.1 T 6 -171.0492795 -0.238301E-06 0.110E-03 2.62 8.1 T 7 -171.0492795 0.540240E-09 0.728E-04 2.62 12.2 T 8 -171.0492795 -0.104607E-07 0.252E-04 2.62 35.4 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.070 sec * total energy : -168.2720144 Eh change -0.5686361E-04 Eh gradient norm : 0.0023216 Eh/α predicted -0.4075590E-04 ( -28.33%) displ. norm : 0.0869615 α lambda -0.2257241E-04 maximum displ.: 0.0452118 α in ANC's #1, #5, #3, ... * RMSD in coord.: 0.7244501 α energy gain -0.1973007E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0020609248364967E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010047 0.010058 0.010133 0.010168 0.010237 0.010315 0.010414 0.010451 0.010472 0.010560 0.010674 Highest eigenvalues 2.020866 2.021699 2.025792 2.030309 2.032083 2.094406 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -171.0479403 -0.171048E+03 0.100E-02 2.62 0.0 T 2 -171.0479402 0.399467E-07 0.805E-03 2.62 1.1 T 3 -171.0479402 0.330128E-07 0.761E-03 2.62 1.2 T 4 -171.0479404 -0.150521E-06 0.244E-03 2.62 3.6 T 5 -171.0479404 -0.565732E-07 0.405E-04 2.62 22.0 T 6 -171.0479404 -0.204352E-08 0.155E-04 2.62 57.3 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.069 sec * total energy : -168.2720330 Eh change -0.1863156E-04 Eh gradient norm : 0.0015543 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0497579 α lambda -0.2429846E-05 maximum displ.: 0.0179720 α in ANC's #16, #13, #31, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -171.0490693 -0.171049E+03 0.795E-03 2.62 0.0 T 2 -171.0490692 0.131132E-06 0.880E-03 2.62 1.0 T 3 -171.0490695 -0.334869E-06 0.424E-03 2.62 2.1 T 4 -171.0490694 0.109523E-06 0.326E-03 2.62 2.7 T 5 -171.0490696 -0.160167E-06 0.104E-03 2.62 8.6 T 6 -171.0490696 -0.172112E-07 0.278E-04 2.62 32.1 T 7 -171.0490696 -0.768296E-09 0.206E-04 2.62 43.3 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.074 sec * total energy : -168.2720566 Eh change -0.2352742E-04 Eh gradient norm : 0.0006942 Eh/α predicted -0.9756314E-05 ( -58.53%) displ. norm : 0.1541989 α lambda -0.3853257E-04 maximum displ.: 0.0611454 α in ANC's #16, #13, #31, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -171.0491977 -0.171049E+03 0.215E-02 2.61 0.0 T 2 -171.0491971 0.585437E-06 0.227E-02 2.62 1.0 T 3 -171.0491990 -0.186041E-05 0.116E-02 2.62 1.0 T 4 -171.0491983 0.649470E-06 0.923E-03 2.62 1.0 T 5 -171.0491994 -0.104646E-05 0.301E-03 2.62 3.0 T 6 -171.0491995 -0.105030E-06 0.650E-04 2.62 13.7 T 7 -171.0491995 -0.110461E-08 0.566E-04 2.62 15.7 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.072 sec * total energy : -168.2720922 Eh change -0.3564960E-04 Eh gradient norm : 0.0013901 Eh/α predicted -0.1947070E-04 ( -45.38%) displ. norm : 0.1239894 α lambda -0.1925219E-04 maximum displ.: 0.0540140 α in ANC's #16, #13, #8, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -171.0488298 -0.171049E+03 0.154E-02 2.61 0.0 T 2 -171.0488292 0.595563E-06 0.163E-02 2.61 1.0 T 3 -171.0488300 -0.790987E-06 0.982E-03 2.61 1.0 T 4 -171.0488301 -0.132459E-06 0.628E-03 2.61 1.4 T 5 -171.0488303 -0.193971E-06 0.929E-04 2.61 9.6 T 6 -171.0488303 -0.971349E-08 0.364E-04 2.61 24.5 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.070 sec * total energy : -168.2721062 Eh change -0.1394355E-04 Eh gradient norm : 0.0018754 Eh/α predicted -0.9692763E-05 ( -30.49%) displ. norm : 0.1667194 α lambda -0.2739053E-04 maximum displ.: 0.0706828 α in ANC's #16, #13, #5, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -171.0484586 -0.171048E+03 0.188E-02 2.61 0.0 T 2 -171.0484586 -0.353402E-07 0.144E-02 2.61 1.0 T 3 -171.0484587 -0.142373E-06 0.120E-02 2.61 1.0 T 4 -171.0484591 -0.346939E-06 0.607E-03 2.61 1.5 T 5 -171.0484593 -0.214147E-06 0.200E-03 2.61 4.5 T 6 -171.0484593 -0.345148E-07 0.358E-04 2.61 24.9 T 7 -171.0484593 -0.112388E-08 0.325E-04 2.61 27.4 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.073 sec * total energy : -168.2721328 Eh change -0.2667513E-04 Eh gradient norm : 0.0013028 Eh/α predicted -0.1386673E-04 ( -48.02%) displ. norm : 0.1820175 α lambda -0.2680703E-04 maximum displ.: 0.0769242 α in ANC's #16, #13, #5, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -171.0483483 -0.171048E+03 0.192E-02 2.61 0.0 T 2 -171.0483480 0.310487E-06 0.151E-02 2.61 1.0 T 3 -171.0483476 0.411366E-06 0.155E-02 2.61 1.0 T 4 -171.0483484 -0.832100E-06 0.606E-03 2.61 1.5 T 5 -171.0483487 -0.272205E-06 0.674E-04 2.61 13.2 T 6 -171.0483487 -0.124789E-07 0.370E-04 2.61 24.1 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.072 sec * total energy : -168.2721622 Eh change -0.2938942E-04 Eh gradient norm : 0.0010464 Eh/α predicted -0.1360225E-04 ( -53.72%) displ. norm : 0.2399931 α lambda -0.2779804E-04 maximum displ.: 0.0960293 α in ANC's #16, #13, #5, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -171.0479051 -0.171048E+03 0.264E-02 2.62 0.0 T 2 -171.0479040 0.114878E-05 0.239E-02 2.62 1.0 T 3 -171.0479047 -0.780860E-06 0.184E-02 2.61 1.0 T 4 -171.0479053 -0.599434E-06 0.102E-02 2.61 1.0 T 5 -171.0479061 -0.784912E-06 0.192E-03 2.61 4.7 T 6 -171.0479062 -0.771074E-07 0.722E-04 2.61 12.3 T 7 -171.0479062 -0.300426E-08 0.543E-04 2.61 16.4 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.071 sec * total energy : -168.2721903 Eh change -0.2809583E-04 Eh gradient norm : 0.0011981 Eh/α predicted -0.1425626E-04 ( -49.26%) displ. norm : 0.1897750 α lambda -0.1636443E-04 maximum displ.: 0.0739425 α in ANC's #5, #16, #13, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -171.0481773 -0.171048E+03 0.205E-02 2.62 0.0 T 2 -171.0481769 0.370242E-06 0.162E-02 2.62 1.0 T 3 -171.0481766 0.287487E-06 0.154E-02 2.62 1.0 T 4 -171.0481774 -0.745009E-06 0.653E-03 2.62 1.4 T 5 -171.0481777 -0.348304E-06 0.109E-03 2.62 8.2 T 6 -171.0481778 -0.282389E-07 0.520E-04 2.62 17.1 T 7 -171.0481778 -0.189181E-08 0.353E-04 2.62 25.2 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.074 sec * total energy : -168.2722092 Eh change -0.1882932E-04 Eh gradient norm : 0.0009958 Eh/α predicted -0.8316953E-05 ( -55.83%) displ. norm : 0.2113172 α lambda -0.1932219E-04 maximum displ.: 0.0908368 α in ANC's #5, #1, #16, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -171.0489061 -0.171049E+03 0.224E-02 2.62 0.0 T 2 -171.0489060 0.122408E-06 0.156E-02 2.62 1.0 T 3 -171.0489050 0.978374E-06 0.174E-02 2.62 1.0 T 4 -171.0489063 -0.134436E-05 0.366E-03 2.62 2.4 T 5 -171.0489065 -0.173375E-06 0.118E-03 2.62 7.5 T 6 -171.0489065 -0.162300E-07 0.384E-04 2.62 23.2 T 7 -171.0489065 -0.120588E-08 0.272E-04 2.62 32.7 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.070 sec * total energy : -168.2722312 Eh change -0.2199491E-04 Eh gradient norm : 0.0007594 Eh/α predicted -0.9853789E-05 ( -55.20%) displ. norm : 0.2136189 α lambda -0.1831998E-04 maximum displ.: 0.0993778 α in ANC's #5, #1, #16, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -171.0492917 -0.171049E+03 0.222E-02 2.62 0.0 T 2 -171.0492914 0.295917E-06 0.156E-02 2.62 1.0 T 3 -171.0492897 0.167480E-05 0.192E-02 2.62 1.0 T 4 -171.0492919 -0.222570E-05 0.501E-03 2.62 1.8 T 5 -171.0492921 -0.175565E-06 0.119E-03 2.62 7.5 T 6 -171.0492921 -0.162975E-07 0.350E-04 2.62 25.5 T 7 -171.0492921 -0.154017E-09 0.284E-04 2.62 31.4 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.073 sec * total energy : -168.2722518 Eh change -0.2060642E-04 Eh gradient norm : 0.0007858 Eh/α predicted -0.9346591E-05 ( -54.64%) displ. norm : 0.1959722 α lambda -0.1545642E-04 maximum displ.: 0.0973123 α in ANC's #5, #1, #3, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -171.0496535 -0.171050E+03 0.201E-02 2.62 0.0 T 2 -171.0496528 0.670171E-06 0.157E-02 2.62 1.0 T 3 -171.0496517 0.112094E-05 0.180E-02 2.62 1.0 T 4 -171.0496537 -0.200104E-05 0.482E-03 2.62 1.8 T 5 -171.0496539 -0.262275E-06 0.108E-03 2.62 8.2 T 6 -171.0496540 -0.126971E-07 0.346E-04 2.62 25.8 T 7 -171.0496540 0.113988E-08 0.397E-04 2.62 22.4 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.073 sec * total energy : -168.2722695 Eh change -0.1772062E-04 Eh gradient norm : 0.0007807 Eh/α predicted -0.7861151E-05 ( -55.64%) displ. norm : 0.1858631 α lambda -0.1300433E-04 maximum displ.: 0.0969008 α in ANC's #5, #1, #3, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -171.0495205 -0.171050E+03 0.189E-02 2.62 0.0 T 2 -171.0495198 0.629410E-06 0.151E-02 2.62 1.0 T 3 -171.0495190 0.815974E-06 0.167E-02 2.62 1.0 T 4 -171.0495207 -0.168341E-05 0.370E-03 2.62 2.4 T 5 -171.0495209 -0.170850E-06 0.947E-04 2.62 9.4 T 6 -171.0495209 -0.119091E-07 0.316E-04 2.62 28.2 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.071 sec * total energy : -168.2722845 Eh change -0.1499441E-04 Eh gradient norm : 0.0005987 Eh/α predicted -0.6605100E-05 ( -55.95%) displ. norm : 0.1557802 α lambda -0.1042059E-04 maximum displ.: 0.0854953 α in ANC's #5, #1, #3, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -171.0494088 -0.171049E+03 0.152E-02 2.62 0.0 T 2 -171.0494086 0.219910E-06 0.113E-02 2.62 1.0 T 3 -171.0494078 0.834981E-06 0.141E-02 2.62 1.0 T 4 -171.0494090 -0.117542E-05 0.249E-03 2.62 3.6 T 5 -171.0494090 -0.519947E-07 0.590E-04 2.62 15.1 T 6 -171.0494090 -0.686140E-08 0.238E-04 2.62 37.4 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.073 sec * total energy : -168.2722970 Eh change -0.1254861E-04 Eh gradient norm : 0.0004910 Eh/α predicted -0.5267681E-05 ( -58.02%) displ. norm : 0.1488304 α lambda -0.9955001E-05 maximum displ.: 0.0847615 α in ANC's #5, #1, #3, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -171.0493084 -0.171049E+03 0.140E-02 2.62 0.0 T 2 -171.0493084 0.524557E-07 0.954E-03 2.62 1.0 T 3 -171.0493079 0.485012E-06 0.117E-02 2.62 1.0 T 4 -171.0493085 -0.603121E-06 0.193E-03 2.62 4.6 T 5 -171.0493085 -0.487652E-07 0.331E-04 2.62 26.9 T 6 -171.0493085 -0.291251E-08 0.209E-04 2.62 42.6 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.074 sec * total energy : -168.2723092 Eh change -0.1221219E-04 Eh gradient norm : 0.0004711 Eh/α predicted -0.5027625E-05 ( -58.83%) displ. norm : 0.1606027 α lambda -0.1019445E-04 maximum displ.: 0.0931408 α in ANC's #5, #1, #3, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -171.0490515 -0.171049E+03 0.149E-02 2.62 0.0 T 2 -171.0490514 0.107094E-06 0.103E-02 2.62 1.0 T 3 -171.0490509 0.494903E-06 0.119E-02 2.62 1.0 T 4 -171.0490516 -0.727639E-06 0.181E-03 2.62 4.9 T 5 -171.0490516 -0.260337E-07 0.459E-04 2.62 19.4 T 6 -171.0490516 -0.136993E-08 0.195E-04 2.62 45.6 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.072 sec * total energy : -168.2723218 Eh change -0.1255770E-04 Eh gradient norm : 0.0005050 Eh/α predicted -0.5156343E-05 ( -58.94%) displ. norm : 0.1793269 α lambda -0.1052738E-04 maximum displ.: 0.1051943 α in ANC's #5, #1, #3, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -171.0489956 -0.171049E+03 0.165E-02 2.62 0.0 T 2 -171.0489954 0.221537E-06 0.122E-02 2.62 1.0 T 3 -171.0489949 0.464473E-06 0.132E-02 2.62 1.0 T 4 -171.0489957 -0.796467E-06 0.406E-03 2.62 2.2 T 5 -171.0489958 -0.103405E-06 0.439E-04 2.62 20.3 T 6 -171.0489958 -0.321879E-08 0.224E-04 2.62 39.7 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.073 sec * total energy : -168.2723349 Eh change -0.1306216E-04 Eh gradient norm : 0.0005072 Eh/α predicted -0.5340550E-05 ( -59.11%) displ. norm : 0.2073650 α lambda -0.1146163E-04 maximum displ.: 0.1219549 α in ANC's #5, #1, #3, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -171.0489194 -0.171049E+03 0.189E-02 2.62 0.0 T 2 -171.0489191 0.228057E-06 0.140E-02 2.62 1.0 T 3 -171.0489187 0.475084E-06 0.148E-02 2.62 1.0 T 4 -171.0489195 -0.850572E-06 0.355E-03 2.62 2.5 T 5 -171.0489196 -0.944676E-07 0.396E-04 2.62 22.5 T 6 -171.0489196 -0.346029E-08 0.270E-04 2.62 33.0 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.072 sec * total energy : -168.2723492 Eh change -0.1437731E-04 Eh gradient norm : 0.0005178 Eh/α predicted -0.5841016E-05 ( -59.37%) displ. norm : 0.2638405 α lambda -0.1394081E-04 maximum displ.: 0.1547694 α in ANC's #5, #1, #3, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -171.0488487 -0.171049E+03 0.237E-02 2.62 0.0 T 2 -171.0488484 0.292450E-06 0.174E-02 2.62 1.0 T 3 -171.0488478 0.647713E-06 0.182E-02 2.62 1.0 T 4 -171.0488490 -0.121797E-05 0.247E-03 2.62 3.6 T 5 -171.0488491 -0.847237E-07 0.681E-04 2.62 13.1 T 6 -171.0488491 -0.539504E-08 0.359E-04 2.62 24.8 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.071 sec * total energy : -168.2723666 Eh change -0.1739717E-04 Eh gradient norm : 0.0005415 Eh/α predicted -0.7187449E-05 ( -58.69%) displ. norm : 0.3379974 α lambda -0.1631189E-04 maximum displ.: 0.1975026 α in ANC's #5, #1, #3, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -171.0488224 -0.171049E+03 0.297E-02 2.62 0.0 T 2 -171.0488219 0.460372E-06 0.213E-02 2.62 1.0 T 3 -171.0488207 0.122336E-05 0.229E-02 2.62 1.0 T 4 -171.0488229 -0.217256E-05 0.362E-03 2.62 2.5 T 5 -171.0488230 -0.103994E-06 0.657E-04 2.62 13.6 T 6 -171.0488230 -0.410455E-08 0.427E-04 2.62 20.8 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.072 sec * total energy : -168.2723859 Eh change -0.1925161E-04 Eh gradient norm : 0.0006125 Eh/α predicted -0.8574443E-05 ( -55.46%) displ. norm : 0.3589562 α lambda -0.1493850E-04 maximum displ.: 0.2087251 α in ANC's #5, #1, #3, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -171.0486855 -0.171049E+03 0.309E-02 2.62 0.0 T 2 -171.0486849 0.597623E-06 0.218E-02 2.62 1.0 T 3 -171.0486829 0.198704E-05 0.242E-02 2.62 1.0 T 4 -171.0486859 -0.302675E-05 0.709E-03 2.62 1.3 T 5 -171.0486862 -0.260506E-06 0.842E-04 2.62 10.6 T 6 -171.0486862 -0.678338E-08 0.544E-04 2.62 16.4 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.072 sec * total energy : -168.2724033 Eh change -0.1745987E-04 Eh gradient norm : 0.0006052 Eh/α predicted -0.7899684E-05 ( -54.76%) displ. norm : 0.4016015 α lambda -0.1494800E-04 maximum displ.: 0.2327002 α in ANC's #5, #1, #3, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -171.0487125 -0.171049E+03 0.339E-02 2.62 0.0 T 2 -171.0487118 0.779843E-06 0.241E-02 2.62 1.0 T 3 -171.0487096 0.214635E-05 0.261E-02 2.62 1.0 T 4 -171.0487130 -0.339516E-05 0.875E-03 2.62 1.0 T 5 -171.0487134 -0.411607E-06 0.894E-04 2.62 10.0 T 6 -171.0487134 -0.668089E-08 0.624E-04 2.62 14.3 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.072 sec * total energy : -168.2724207 Eh change -0.1737174E-04 Eh gradient norm : 0.0005889 Eh/α predicted -0.8015000E-05 ( -53.86%) displ. norm : 0.4580178 α lambda -0.1546088E-04 maximum displ.: 0.2643368 α in ANC's #5, #1, #3, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -171.0486171 -0.171049E+03 0.380E-02 2.62 0.0 T 2 -171.0486162 0.990098E-06 0.279E-02 2.62 1.0 T 3 -171.0486147 0.150045E-05 0.280E-02 2.62 1.0 T 4 -171.0486178 -0.311399E-05 0.959E-03 2.62 1.0 T 5 -171.0486183 -0.521153E-06 0.993E-04 2.62 9.0 T 6 -171.0486183 -0.869261E-08 0.738E-04 2.62 12.1 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.073 sec * total energy : -168.2724382 Eh change -0.1751472E-04 Eh gradient norm : 0.0006155 Eh/α predicted -0.8454262E-05 ( -51.73%) displ. norm : 0.4587610 α lambda -0.1502579E-04 maximum displ.: 0.2628722 α in ANC's #5, #1, #3, ... ........................................................................ .............................. CYCLE 89 .............................. ........................................................................ 1 -171.0485009 -0.171049E+03 0.376E-02 2.62 0.0 T 2 -171.0484999 0.982274E-06 0.290E-02 2.62 1.0 T 3 -171.0484997 0.231081E-06 0.261E-02 2.62 1.0 T 4 -171.0485018 -0.213494E-05 0.671E-03 2.62 1.3 T 5 -171.0485021 -0.284642E-06 0.113E-03 2.62 7.9 T 6 -171.0485021 -0.871665E-08 0.758E-04 2.62 11.8 T 7 -171.0485021 -0.324187E-08 0.356E-04 2.62 25.0 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.072 sec * total energy : -168.2724554 Eh change -0.1718621E-04 Eh gradient norm : 0.0007028 Eh/α predicted -0.8217934E-05 ( -52.18%) displ. norm : 0.4597135 α lambda -0.1638749E-04 maximum displ.: 0.2591621 α in ANC's #5, #1, #3, ... ........................................................................ .............................. CYCLE 90 .............................. ........................................................................ 1 -171.0487301 -0.171049E+03 0.379E-02 2.62 0.0 T 2 -171.0487289 0.121680E-05 0.314E-02 2.62 1.0 T 3 -171.0487299 -0.101602E-05 0.244E-02 2.62 1.0 T 4 -171.0487314 -0.151488E-05 0.405E-03 2.62 2.2 T 5 -171.0487315 -0.159323E-06 0.112E-03 2.62 8.0 T 6 -171.0487316 -0.937243E-08 0.472E-04 2.62 18.9 T 7 -171.0487316 -0.165724E-08 0.554E-04 2.62 16.1 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.071 sec * total energy : -168.2724731 Eh change -0.1766367E-04 Eh gradient norm : 0.0007898 Eh/α predicted -0.8964417E-05 ( -49.25%) displ. norm : 0.3160598 α lambda -0.1244407E-04 maximum displ.: 0.1701458 α in ANC's #5, #1, #3, ... ........................................................................ .............................. CYCLE 91 .............................. ........................................................................ 1 -171.0486032 -0.171049E+03 0.278E-02 2.62 0.0 T 2 -171.0486020 0.119042E-05 0.252E-02 2.62 1.0 T 3 -171.0486033 -0.134205E-05 0.173E-02 2.62 1.0 T 4 -171.0486037 -0.413648E-06 0.869E-03 2.62 1.0 T 5 -171.0486042 -0.479476E-06 0.135E-03 2.62 6.6 T 6 -171.0486042 -0.203158E-07 0.608E-04 2.62 14.7 T 7 -171.0486042 -0.869960E-09 0.314E-04 2.62 28.4 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.074 sec * total energy : -168.2724859 Eh change -0.1283287E-04 Eh gradient norm : 0.0006443 Eh/α predicted -0.6502481E-05 ( -49.33%) displ. norm : 0.1406730 α lambda -0.8339411E-05 maximum displ.: 0.0610423 α in ANC's #5, #1, #3, ... ........................................................................ .............................. CYCLE 92 .............................. ........................................................................ 1 -171.0492976 -0.171049E+03 0.154E-02 2.63 0.0 T 2 -171.0492968 0.867581E-06 0.160E-02 2.63 1.0 T 3 -171.0492978 -0.104844E-05 0.956E-03 2.63 1.0 T 4 -171.0492978 -0.139422E-07 0.720E-03 2.63 1.2 T 5 -171.0492981 -0.322102E-06 0.859E-04 2.63 10.4 T 6 -171.0492981 -0.963004E-08 0.402E-04 2.63 22.2 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.071 sec * total energy : -168.2724938 Eh change -0.7853351E-05 Eh gradient norm : 0.0005917 Eh/α predicted -0.4208556E-05 ( -46.41%) displ. norm : 0.0975331 α lambda -0.5147640E-05 maximum displ.: 0.0404589 α in ANC's #5, #1, #12, ... * RMSD in coord.: 0.4816736 α energy gain -0.4793474E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0014770623010184E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010044 0.010053 0.010128 0.010150 0.010244 0.010318 0.010394 0.010445 0.010484 0.010559 0.010634 Highest eigenvalues 2.021214 2.021331 2.026097 2.030961 2.031905 2.091729 ........................................................................ .............................. CYCLE 93 .............................. ........................................................................ 1 -171.0481493 -0.171048E+03 0.116E-02 2.63 0.0 T 2 -171.0481490 0.325022E-06 0.110E-02 2.63 1.0 T 3 -171.0481492 -0.258711E-06 0.795E-03 2.63 1.1 T 4 -171.0481493 -0.116729E-06 0.458E-03 2.63 1.9 T 5 -171.0481495 -0.139044E-06 0.438E-04 2.63 20.3 T 6 -171.0481495 -0.407212E-08 0.263E-04 2.63 33.8 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.073 sec * total energy : -168.2724985 Eh change -0.4763854E-05 Eh gradient norm : 0.0004944 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0182076 α lambda -0.2554563E-06 maximum displ.: 0.0093318 α in ANC's #12, #7, #20, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 93 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0262194 Eh -16.4529 kcal/mol total RMSD : 1.7724303 a0 0.9379 Å total power (kW/mol): -0.7402054 (step) -3.7691 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 18.264 sec optimizer setup ... 0 min, 0.001 sec ( 0.004%) model hessian ... 0 min, 0.643 sec ( 3.520%) ANC generation ... 0 min, 0.061 sec ( 0.336%) coordinate transformation ... 0 min, 0.011 sec ( 0.059%) single point calculation ... 0 min, 16.837 sec ( 92.187%) optimization log ... 0 min, 0.671 sec ( 3.672%) hessian update ... 0 min, 0.008 sec ( 0.044%) rational function ... 0 min, 0.024 sec ( 0.129%) ================ final structure: ================ 126 xtb: 6.5.1 (b24c23e) N -3.70157345692537 -3.79327445729972 1.97969968156766 C -3.22180434100955 -4.56097857263248 0.84626120914719 C -2.70533682954219 -5.89762396343708 1.37305457371903 N -3.50650977202694 -6.29051627106879 2.53681899668963 C -4.84247024126131 -6.74485324641237 2.12769079858839 C -5.79520390060557 -6.56120358099458 3.30563961935663 N -5.55960540932357 -5.25459691035443 3.89316292765985 Mo -3.80426725361917 -4.48826708049383 3.75424636243157 N -2.78280799108231 -5.60006459005200 4.90902327660827 C -1.92845290761636 -6.61759787484335 4.32655828805473 C -2.80012047781038 -7.33683611356718 3.29439744369287 H -1.54401308198800 -7.32501041033999 5.06365214261183 H -1.05684848788168 -6.15972482168179 3.83713168755671 H -3.53218692872606 -7.95010788221589 3.82633880668168 H -2.21444799579090 -7.98624350700161 2.63278066035150 H -6.82308618728209 -6.65588209682025 2.94263694701881 H -5.63536403038688 -7.34902302005221 4.05952029836904 H -5.19099403958377 -6.11410298365158 1.30484587628374 H -4.82134622348175 -7.78760977862671 1.78477512414843 H -2.40617605722713 -4.04910876426682 0.32079875197447 H -4.03082951321413 -4.71965233773447 0.11529270927568 H -1.66860813025063 -5.77097061066978 1.70235378676350 H -2.73392646828243 -6.66969966295640 0.59139180545833 C -4.25466658151773 -2.02636890433985 0.26689740592908 C -3.89439887666891 -2.37110461700303 1.71563463793012 C -2.64887133247880 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4.11106213754166 C -10.52788333703448 -1.95916587307167 4.54857352857546 C -9.93222224765103 -0.70700010810134 4.64228711292549 C -10.73135157191061 0.48562927313730 5.10059271901118 C -11.52102869709243 0.18903987357503 6.34799490712471 C -12.90783574206434 0.25329712291275 6.35607049456178 C -13.62122575400596 -0.02541364643056 7.51012594934063 C -12.95444064307467 -0.37429887334164 8.67174537752606 C -11.57046460466987 -0.44375231418360 8.67309127550767 C -10.86059771552886 -0.16361156329964 7.51983686462377 C -8.59551255480862 -0.58102430457698 4.28507677023735 C -7.87905801083171 -1.67711245324036 3.84182779128907 C -3.27304951397645 -6.99331652680795 6.92005696289839 C -2.93997388426158 -5.60758297355483 6.35355909554512 C -1.74516150239122 -4.93917955279469 7.08888996119840 C -0.41510964495052 -5.59703976423254 6.86462665147815 C -0.01071553327897 -6.69616608079669 7.61544452274240 C 1.20834397086746 -7.30433775460928 7.37870751783747 C 2.06244356228826 -6.82770400740922 6.39148084310003 C 3.39712232123096 -7.48095168429672 6.15758513478540 C 4.35752956469612 -7.15261890309753 7.27325281456859 C 4.97571103065765 -8.15473175006476 8.00819102716494 C 5.86025133673158 -7.84060125438961 9.02659661803276 C 6.13451733855905 -6.51719635837468 9.32483795700492 C 5.51874177067585 -5.50992568445994 8.59930178116205 C 4.63670902008661 -5.82617379009414 7.58243037021154 C 1.67538248328975 -5.71073282961167 5.66321237143434 C 0.45541315948623 -5.10373679351346 5.90025684864323 H -5.10198030198210 -2.61894098760069 -0.07102707969736 H -3.41833789296959 -2.18486610167258 -0.40789376345554 H -4.53998880790703 -0.97839534201213 0.21425977404326 H -4.74275686522181 -2.04985499045656 2.33798093526766 H -2.69245895276232 -0.56246787298386 1.72520587679669 H -2.70141587823072 -1.44167928293254 3.26641686134186 H -1.40121119156948 -3.48149936240308 3.57891976361665 H 0.68555993735723 -4.69034002404551 2.96583809453300 H 2.75956109354606 -3.82806540052396 -0.02180133416705 H 2.01479325577178 -5.33868204921415 0.49529314543263 H 2.94841395273370 -2.38694029061756 2.59783490698460 H 4.59659555340055 -2.50386226350285 4.41871911648146 H 5.86331679655481 -4.58833822992088 4.81291419594550 H 5.46185950677819 -6.55235235183734 3.37632855553821 H 3.79119961189902 -6.44702266767484 1.57799896431140 H 1.07084110207449 -2.27965767190852 -0.52590598991262 H -0.99909188881507 -1.10328175406209 0.04528696526552 H -6.85202897123925 -5.88094366129648 6.19200009244312 H -8.30829325233090 -4.92976311237896 5.88141296610061 H -7.97886191925083 -6.36531702670612 4.91622827723390 H -6.39795649291082 -3.75139407974567 4.99478991065467 H -7.00938296757191 -3.80443342717149 2.47033679417100 H -8.32682600037923 -4.90218822878875 2.95086305295400 H -10.29485206208655 -4.01828854390102 4.04431205738982 H -11.56679676286009 -2.07336597887739 4.82381315625569 H -10.05532076273759 1.32367017517047 5.29002133829273 H -11.41541971656595 0.78450376187508 4.30098063380352 H -13.43800528814431 0.52590791164563 5.45361255294473 H -14.70062881142679 0.03113859239938 7.50190871916564 H -13.51068429849387 -0.59099355386892 9.57233519938029 H -11.04514398353820 -0.71476532634283 9.57788879177978 H -9.78094012049139 -0.21878242602336 7.52395797542935 H -8.11667672481203 0.38684353049002 4.34589883920549 H -6.84243273000221 -1.56359777900845 3.55076162717317 H -4.09258563143292 -7.43287314411918 6.35436981296077 H -2.42129614449078 -7.66663947287598 6.89453469957601 H -3.58901660451575 -6.89084461801329 7.95522438763154 H -3.81553878128998 -4.97049828384112 6.55592604636595 H -1.69304618475815 -3.90279779323589 6.74098671154968 H -1.97620228036665 -4.93426773531773 8.15582084894459 H -0.64538147018336 -7.07257740904017 8.40479328121547 H 1.50823715978782 -8.15532093784257 7.97411690270980 H 3.81290113673748 -7.12034133333639 5.21359427896845 H 3.27649860529084 -8.56465039107726 6.09241077014246 H 4.77057790539969 -9.19229004534031 7.78175484091262 H 6.33702144684812 -8.63175012642677 9.58803682694687 H 6.82496283039678 -6.27119149966388 10.11881477982791 H 5.72871229354091 -4.47456903134221 8.82845544374787 H 4.15717787568138 -5.03841100893938 7.01937900614894 H 2.34028971444773 -5.30991499784018 4.91044708387117 H 0.17991390389753 -4.22149161290633 5.33966756903306 N -4.09143102322738 -3.07497118989672 4.72579434315617 N -4.26930231058003 -2.02252446712242 5.48784661065468 H -4.84746203795443 -1.26838035446008 5.11866204376472 H -4.38483764100391 -2.18603037920490 6.48773153497370 Bond Distances (Angstroems) --------------------------- N1-C2=1.4506 N1-Mo8=1.9086 N1-C25=1.4593 C2-N1=1.4506 C2-C3=1.5267 C2-H20=1.0970 C2-H21=1.1018 C3-C2=1.5267 C3-N4=1.4665 C3-H22=1.0951 C3-H23=1.0991 N4-C3=1.4665 N4-C5=1.4692 N4-Mo8=2.1952 N4-C11=1.4723 C5-N4=1.4692 C5-C6=1.5261 C5-H18=1.0938 C5-H19=1.0979 C6-C5=1.5261 C6-N7=1.4519 C6-H16=1.0942 C6-H17=1.1021 N7-C6=1.4519 N7-Mo8=1.9204 N7-C41=1.4476 Mo8-N1=1.9086 Mo8-N4=2.1952 Mo8-N7=1.9204 Mo8-N9=1.9008 Mo8-N123=1.7389 N9-Mo8=1.9008 N9-C10=1.4507 N9-C57=1.4531 C10-N9=1.4507 C10-C11=1.5305 C10-H12=1.0916 C10-H13=1.0995 C11-N4=1.4723 C11-C10=1.5305 C11-H14=1.0932 C11-H15=1.0966 H12-C10=1.0916 H13-C10=1.0995 H14-C11=1.0932 H15-C11=1.0966 H16-C6=1.0942 H17-C6=1.1021 H18-C5=1.0938 H19-C5=1.0979 H20-C2=1.0970 H21-C2=1.1018 H22-C3=1.0951 H23-C3=1.0991 C24-C25=1.5321 C24-H72=1.0878 C24-H73=1.0862 C24-H74=1.0874 C25-N1=1.4593 C25-C24=1.5321 C25-C26=1.5610 C25-H75=1.1001 C26-C25=1.5610 C26-C27=1.4976 C26-H76=1.0903 C26-H77=1.0935 C27-C26=1.4976 C27-C28=1.3937 C27-C39=1.3903 C28-C27=1.3937 C28-C29=1.3841 C28-H78=1.0973 C29-C28=1.3841 C29-C30=1.3913 C29-H79=1.0809 C30-C29=1.3913 C30-C31=1.5042 C30-C38=1.3888 C31-C30=1.5042 C31-C32=1.5078 C31-H80=1.0944 C31-H81=1.0945 C32-C31=1.5078 C32-C33=1.3905 C32-C37=1.3893 C33-C32=1.3905 C33-C34=1.3839 C33-H82=1.0809 C34-C33=1.3839 C34-C35=1.3855 C34-H83=1.0807 C35-C34=1.3855 C35-C36=1.3849 C35-H84=1.0803 C36-C35=1.3849 C36-C37=1.3849 C36-H85=1.0812 C37-C32=1.3893 C37-C36=1.3849 C37-H86=1.0814 C38-C30=1.3888 C38-C39=1.3840 C38-H87=1.0808 C39-C27=1.3903 C39-C38=1.3840 C39-H88=1.0806 C40-C41=1.5313 C40-H89=1.0881 C40-H90=1.0870 C40-H91=1.0866 C41-N7=1.4476 C41-C40=1.5313 C41-C42=1.5524 C41-H92=1.0975 C42-C41=1.5524 C42-C43=1.4998 C42-H93=1.0955 C42-H94=1.0903 C43-C42=1.4998 C43-C44=1.3890 C43-C55=1.3898 C44-C43=1.3890 C44-C45=1.3830 C44-H95=1.0808 C45-C44=1.3830 C45-C46=1.3898 C45-H96=1.0808 C46-C45=1.3898 C46-C47=1.5070 C46-C54=1.3893 C47-C46=1.5070 C47-C48=1.5058 C47-H97=1.0933 C47-H98=1.0939 C48-C47=1.5058 C48-C49=1.3883 C48-C53=1.3906 C49-C48=1.3883 C49-C50=1.3851 C49-H99=1.0816 C50-C49=1.3851 C50-C51=1.3841 C50-H100=1.0809 C51-C50=1.3841 C51-C52=1.3857 C51-H101=1.0805 C52-C51=1.3857 C52-C53=1.3829 C52-H102=1.0808 C53-C48=1.3906 C53-C52=1.3829 C53-H103=1.0811 C54-C46=1.3893 C54-C55=1.3825 C54-H104=1.0816 C55-C43=1.3898 C55-C54=1.3825 C55-H105=1.0827 C56-C57=1.5337 C56-H106=1.0885 C56-H107=1.0860 C56-H108=1.0872 C57-N9=1.4531 C57-C56=1.5337 C57-C58=1.5540 C57-H109=1.1016 C58-C57=1.5540 C58-C59=1.5007 C58-H110=1.0945 C58-H111=1.0917 C59-C58=1.5007 C59-C60=1.3912 C59-C71=1.3897 C60-C59=1.3912 C60-C61=1.3828 C60-H112=1.0805 C61-C60=1.3828 C61-C62=1.3897 C61-H113=1.0810 C62-C61=1.3897 C62-C63=1.5043 C62-C70=1.3885 C63-C62=1.5043 C63-C64=1.5083 C63-H114=1.0927 C63-H115=1.0923 C64-C63=1.5083 C64-C65=1.3880 C64-C69=1.3903 C65-C64=1.3880 C65-C66=1.3850 C65-H116=1.0816 C66-C65=1.3850 C66-C67=1.3840 C66-H117=1.0809 C67-C66=1.3840 C67-C68=1.3857 C67-H118=1.0806 C68-C67=1.3857 C68-C69=1.3828 C68-H119=1.0810 C69-C64=1.3903 C69-C68=1.3828 C69-H120=1.0805 C70-C62=1.3885 C70-C71=1.3831 C70-H121=1.0814 C71-C59=1.3897 C71-C70=1.3831 C71-H122=1.0810 H72-C24=1.0878 H73-C24=1.0862 H74-C24=1.0874 H75-C25=1.1001 H76-C26=1.0903 H77-C26=1.0935 H78-C28=1.0973 H79-C29=1.0809 H80-C31=1.0944 H81-C31=1.0945 H82-C33=1.0809 H83-C34=1.0807 H84-C35=1.0803 H85-C36=1.0812 H86-C37=1.0814 H87-C38=1.0808 H88-C39=1.0806 H89-C40=1.0881 H90-C40=1.0870 H91-C40=1.0866 H92-C41=1.0975 H93-C42=1.0955 H94-C42=1.0903 H95-C44=1.0808 H96-C45=1.0808 H97-C47=1.0933 H98-C47=1.0939 H99-C49=1.0816 H100-C50=1.0809 H101-C51=1.0805 H102-C52=1.0808 H103-C53=1.0811 H104-C54=1.0816 H105-C55=1.0827 H106-C56=1.0885 H107-C56=1.0860 H108-C56=1.0872 H109-C57=1.1016 H110-C58=1.0945 H111-C58=1.0917 H112-C60=1.0805 H113-C61=1.0810 H114-C63=1.0927 H115-C63=1.0923 H116-C65=1.0816 H117-C66=1.0809 H118-C67=1.0806 H119-C68=1.0810 H120-C69=1.0805 H121-C70=1.0814 H122-C71=1.0810 N123-Mo8=1.7389 N123-N124=1.3115 N124-N123=1.3115 N124-H125=1.0195 N124-H126=1.0197 H125-N124=1.0195 H126-N124=1.0197 C H Rav=1.0883 sigma=0.0071 Rmin=1.0803 Rmax=1.1021 63 C C Rav=1.4318 sigma=0.0644 Rmin=1.3825 Rmax=1.5610 54 N H Rav=1.0196 sigma=0.0001 Rmin=1.0195 Rmax=1.0197 2 N C Rav=1.4579 sigma=0.0087 Rmin=1.4476 Rmax=1.4723 9 N N Rav=1.3115 sigma=0.0000 Rmin=1.3115 Rmax=1.3115 1 Mo N Rav=1.9328 sigma=0.1471 Rmin=1.7389 Rmax=2.1952 5 selected bond angles (degree) -------------------- Mo8-N1-C2=123.48 C25-N1-C2=114.71 C25-N1-Mo8=121.07 C3-C2-N1=107.80 H20-C2-N1=111.92 H20-C2-C3=108.80 H21-C2-N1=110.59 H21-C2-C3=110.56 H21-C2-H20=107.18 N4-C3-C2=108.88 H22-C3-C2=108.83 H22-C3-N4=108.03 H23-C3-C2=111.15 H23-C3-N4=111.22 H23-C3-H22=108.65 C5-N4-C3=111.02 Mo8-N4-C3=107.11 Mo8-N4-C5=106.56 C11-N4-C3=109.67 C11-N4-C5=111.09 C11-N4-Mo8=111.29 C6-C5-N4=108.39 H18-C5-N4=108.72 H18-C5-C6=108.20 H19-C5-N4=111.30 H19-C5-C6=111.55 H19-C5-H18=108.59 N7-C6-C5=108.62 H16-C6-C5=108.66 H16-C6-N7=111.38 H17-C6-C5=110.58 H17-C6-N7=110.06 H17-C6-H16=107.54 Mo8-N7-C6=118.57 C41-N7-C6=114.05 C41-N7-Mo8=127.18 N4-Mo8-N1= 77.06 N7-Mo8-N1=105.17 N7-Mo8-N4= 80.59 N9-Mo8-N1=138.50 N9-Mo8-N4= 77.52 N9-Mo8-N7=102.35 N123-Mo8-N1=103.44 N123-Mo8-N4=178.23 N123-Mo8-N7= 97.64 N123-Mo8-N9=102.99 C10-N9-Mo8=118.87 C57-N9-Mo8=123.29 C57-N9-C10=117.34 C11-C10-N9=105.37 H12-C10-N9=113.01 H12-C10-C11=110.57 H13-C10-N9=110.70 H13-C10-C11=110.30 H13-C10-H12=106.93 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=354.10 C3-C2-N1-C25=164.28 H20-C2-N1-Mo8=234.50 H20-C2-N1-C25= 44.68 H21-C2-N1-Mo8=115.07 H21-C2-N1-C25=285.26 N4-C3-C2-N1= 32.73 N4-C3-C2-H20=154.29 N4-C3-C2-H21=271.74 H22-C3-C2-N1=275.20 H22-C3-C2-H20= 36.76 H22-C3-C2-H21=154.21 H23-C3-C2-N1=155.59 H23-C3-C2-H20=277.15 H23-C3-C2-H21= 34.59 C5-N4-C3-C2= 73.63 C5-N4-C3-H22=191.66 C5-N4-C3-H23=310.81 Mo8-N4-C3-C2=317.67 Mo8-N4-C3-H22= 75.71 Mo8-N4-C3-H23=194.86 C11-N4-C3-C2=196.76 C11-N4-C3-H22=314.80 C11-N4-C3-H23= 73.95 C6-C5-N4-C3=204.16 C6-C5-N4-Mo8=320.46 C6-C5-N4-C11= 81.84 H18-C5-N4-C3=321.56 H18-C5-N4-Mo8= 77.86 H18-C5-N4-C11=199.24 H19-C5-N4-C3= 81.13 H19-C5-N4-Mo8=197.43 H19-C5-N4-C11=318.81 N7-C6-C5-N4= 44.69 N7-C6-C5-H18=286.96 N7-C6-C5-H19=167.57 H16-C6-C5-N4=166.01 H16-C6-C5-H18= 48.28 H16-C6-C5-H19=288.89 H17-C6-C5-N4=283.82 H17-C6-C5-H18=166.09 H17-C6-C5-H19= 46.70 Mo8-N7-C6-C5=331.46 Mo8-N7-C6-H16=211.82 Mo8-N7-C6-H17= 92.65 C41-N7-C6-C5=146.67 C41-N7-C6-H16= 27.03 C41-N7-C6-H17=267.86 N4-Mo8-N1-C2=346.11 N4-Mo8-N1-C25=176.52 N7-Mo8-N1-C2=269.77 N7-Mo8-N1-C25=100.18 N9-Mo8-N1-C2= 39.63 N9-Mo8-N1-C25=230.04 N123-Mo8-N1-C2=167.85 N123-Mo8-N1-C25=358.27 N1-Mo8-N4-C3= 30.94 N1-Mo8-N4-C5=272.06 N1-Mo8-N4-C11=150.81 N7-Mo8-N4-C3=139.02 N7-Mo8-N4-C5= 20.14 N7-Mo8-N4-C11=258.89 N9-Mo8-N4-C3=244.01 N9-Mo8-N4-C5=125.13 N9-Mo8-N4-C11= 3.88 N123-Mo8-N4-C3=137.40 N123-Mo8-N4-C5= 18.52 N123-Mo8-N4-C11=257.27 N1-Mo8-N7-C6= 78.78 N1-Mo8-N7-C41=264.28 N4-Mo8-N7-C6= 5.05 N4-Mo8-N7-C41=190.55 N9-Mo8-N7-C6=290.15 N9-Mo8-N7-C41=115.65 N123-Mo8-N7-C6=185.00 N123-Mo8-N7-C41= 10.50 C10-N9-Mo8-N1=331.76 C10-N9-Mo8-N4= 25.14 C10-N9-Mo8-N7=102.44 C10-N9-Mo8-N123=203.40 C57-N9-Mo8-N1=160.14 C57-N9-Mo8-N4=213.52 C57-N9-Mo8-N7=290.82 C57-N9-Mo8-N123= 31.78 C11-C10-N9-Mo8=312.35 C11-C10-N9-C57=124.46 H12-C10-N9-Mo8=191.51 H12-C10-N9-C57= 3.62 H13-C10-N9-Mo8= 71.59 H13-C10-N9-C57=243.71 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 315 : : # atomic orbitals 314 : : # shells 188 : : # electrons 316 : : 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 -171.0481495 -0.171048E+03 0.183E-04 2.63 0.0 T 2 -171.0481495 0.531514E-09 0.415E-04 2.63 21.5 T 3 -171.0481495 -0.838838E-09 0.460E-05 2.63 193.7 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7123658 -19.3845 ... ... ... ... 152 2.0000 -0.4018447 -10.9348 153 2.0000 -0.3978948 -10.8273 154 2.0000 -0.3958616 -10.7719 155 2.0000 -0.3903372 -10.6216 156 2.0000 -0.3820506 -10.3961 157 2.0000 -0.3724966 -10.1361 158 2.0000 -0.3642505 -9.9118 (HOMO) 159 -0.2677144 -7.2849 (LUMO) 160 -0.2566647 -6.9842 161 -0.2409138 -6.5556 162 -0.2392877 -6.5113 163 -0.2334372 -6.3521 ... ... ... 314 1.6947153 46.1155 ------------------------------------------------------------- HL-Gap 0.0965361 Eh 2.6269 eV Fermi-level -0.3159825 Eh -8.5983 eV SCC (total) 0 d, 0 h, 0 min, 0.131 sec SCC setup ... 0 min, 0.002 sec ( 1.854%) Dispersion ... 0 min, 0.002 sec ( 1.876%) classical contributions ... 0 min, 0.000 sec ( 0.231%) integral evaluation ... 0 min, 0.013 sec ( 9.639%) iterations ... 0 min, 0.040 sec ( 30.856%) molecular gradient ... 0 min, 0.072 sec ( 54.611%) printout ... 0 min, 0.001 sec ( 0.911%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -168.272498528323 Eh :: :: total w/o Gsasa/hb -168.217488088449 Eh :: :: gradient norm 0.000493814225 Eh/a0 :: :: HOMO-LUMO gap 2.626881175293 eV :: ::.................................................:: :: SCC energy -171.048149485413 Eh :: :: -> isotropic ES 0.115046577115 Eh :: :: -> anisotropic ES 0.016449264283 Eh :: :: -> anisotropic XC 0.110676100118 Eh :: :: -> dispersion -0.176337209775 Eh :: :: -> Gsolv -0.097019772119 Eh :: :: -> Gelec -0.042009332245 Eh :: :: -> Gsasa -0.059534319746 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.768426798051 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 : 0.00049 estimated CPU time 58.24 min estimated wall time 7.28 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 7.37 9.16 11.96 13.56 15.06 16.81 eigval : 21.61 24.96 26.15 31.31 33.02 35.87 eigval : 41.00 41.95 45.00 48.00 54.45 54.95 eigval : 60.83 69.14 72.20 76.42 83.98 93.50 eigval : 96.90 107.01 109.69 116.50 136.61 143.62 eigval : 150.98 153.87 170.01 170.97 181.24 188.06 eigval : 193.18 206.61 209.63 217.66 224.96 227.04 eigval : 232.45 247.49 252.01 257.62 266.56 273.61 eigval : 280.28 287.90 292.45 295.59 308.72 313.36 eigval : 316.95 320.05 334.28 339.14 350.03 354.52 eigval : 358.63 364.68 371.61 372.20 372.88 373.94 eigval : 374.76 380.75 383.04 385.52 390.41 398.37 eigval : 401.01 418.48 423.38 425.27 430.68 432.11 eigval : 446.67 449.78 454.77 464.17 471.79 493.42 eigval : 495.00 496.97 521.62 526.27 534.58 541.64 eigval : 555.46 573.95 574.70 577.96 584.07 590.63 eigval : 591.17 591.59 597.75 611.24 612.11 612.33 eigval : 642.85 649.31 651.25 655.52 658.27 662.54 eigval : 670.58 678.76 705.33 707.92 741.40 743.37 eigval : 743.91 761.28 765.30 790.23 794.98 802.85 eigval : 815.37 816.21 826.57 837.19 838.93 845.27 eigval : 851.88 863.03 864.89 867.96 873.78 878.30 eigval : 878.55 879.09 879.44 883.09 884.69 889.74 eigval : 891.36 899.63 901.46 903.12 906.94 911.37 eigval : 913.40 914.26 916.35 927.35 928.60 928.91 eigval : 929.60 930.51 930.57 931.13 931.80 934.08 eigval : 934.81 936.90 937.61 938.51 942.59 971.71 eigval : 975.59 986.60 987.00 987.63 987.91 992.83 eigval : 996.53 1018.17 1020.28 1022.37 1037.06 1041.11 eigval : 1041.93 1049.23 1062.46 1070.35 1071.44 1081.27 eigval : 1084.58 1084.89 1085.31 1085.89 1090.71 1093.92 eigval : 1098.14 1101.20 1118.27 1118.64 1122.19 1124.36 eigval : 1126.33 1129.91 1137.10 1139.41 1139.83 1149.75 eigval : 1150.07 1153.50 1154.52 1161.11 1165.91 1182.38 eigval : 1182.52 1184.33 1189.31 1193.66 1194.22 1198.06 eigval : 1200.05 1200.35 1201.76 1202.16 1203.72 1205.55 eigval : 1210.22 1210.74 1212.73 1215.82 1217.52 1222.85 eigval : 1225.86 1226.64 1229.77 1235.79 1238.83 1245.38 eigval : 1252.64 1254.15 1262.03 1266.76 1270.13 1274.63 eigval : 1276.05 1276.34 1288.18 1289.23 1292.66 1294.63 eigval : 1298.61 1303.10 1304.61 1306.37 1307.51 1309.36 eigval : 1318.44 1321.64 1322.73 1323.98 1324.33 1325.05 eigval : 1326.25 1327.06 1328.89 1329.96 1330.52 1332.88 eigval : 1340.40 1346.24 1395.12 1399.57 1404.56 1412.84 eigval : 1418.69 1418.82 1438.28 1439.60 1440.83 1445.17 eigval : 1450.53 1453.58 1456.94 1457.14 1457.90 1460.85 eigval : 1462.03 1464.15 1465.32 1471.50 1474.37 1478.90 eigval : 1479.62 1479.98 1480.23 1483.49 1486.32 1488.29 eigval : 1492.87 1496.06 1497.49 1499.36 1500.17 1508.11 eigval : 1509.20 1573.10 1582.26 1582.34 1588.24 1591.00 eigval : 1591.05 1600.48 1602.45 1603.24 1603.43 1609.40 eigval : 1609.91 2833.79 2838.70 2849.38 2855.43 2857.37 eigval : 2873.75 2896.93 2901.15 2908.43 2914.05 2920.28 eigval : 2930.82 2939.26 2944.14 2948.15 2949.40 2949.75 eigval : 2955.94 2956.64 2964.84 2965.97 2967.58 2969.67 eigval : 2974.84 2978.31 2985.14 2990.64 2994.66 3020.71 eigval : 3028.01 3028.83 3037.69 3039.49 3039.59 3040.36 eigval : 3045.86 3050.35 3050.92 3059.05 3060.96 3061.26 eigval : 3064.20 3065.08 3065.38 3065.46 3067.18 3068.06 eigval : 3069.04 3070.01 3070.13 3070.20 3071.70 3074.85 eigval : 3074.90 3076.69 3078.02 3078.79 3080.70 3081.65 eigval : 3082.59 3086.19 3086.51 3088.84 3250.04 3271.65 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7123658 -19.3845 ... ... ... ... 146 2.0000 -0.4111068 -11.1868 147 2.0000 -0.4104881 -11.1699 148 2.0000 -0.4082557 -11.1092 149 2.0000 -0.4078558 -11.0983 150 2.0000 -0.4042890 -11.0013 151 2.0000 -0.4025877 -10.9550 152 2.0000 -0.4018449 -10.9348 153 2.0000 -0.3978948 -10.8273 154 2.0000 -0.3958616 -10.7719 155 2.0000 -0.3903372 -10.6216 156 2.0000 -0.3820506 -10.3961 157 2.0000 -0.3724967 -10.1362 158 2.0000 -0.3642504 -9.9118 (HOMO) 159 -0.2677145 -7.2849 (LUMO) 160 -0.2566647 -6.9842 161 -0.2409140 -6.5556 162 -0.2392879 -6.5114 163 -0.2334372 -6.3521 164 -0.2317196 -6.3054 165 -0.2307568 -6.2792 166 -0.2306585 -6.2765 167 -0.2300387 -6.2597 168 -0.2295865 -6.2474 169 -0.2270495 -6.1783 ... ... ... 314 1.6947154 46.1156 ------------------------------------------------------------- HL-Gap 0.0965359 Eh 2.6269 eV Fermi-level -0.3159824 Eh -8.5983 eV # Z covCN q C6AA α(0) 1 7 N 2.677 -0.266 26.896 7.702 2 6 C 3.838 0.016 20.278 6.406 3 6 C 3.853 -0.006 20.657 6.464 4 7 N 3.546 -0.116 23.515 7.202 5 6 C 3.854 -0.010 20.724 6.475 6 6 C 3.886 0.009 20.384 6.419 7 7 N 2.677 -0.242 26.321 7.620 8 42 Mo 5.182 0.512 363.262 39.201 9 7 N 2.682 -0.260 26.743 7.680 10 6 C 3.895 0.013 20.302 6.405 11 6 C 3.816 -0.009 20.725 6.479 12 1 H 0.924 0.062 2.172 2.305 13 1 H 0.923 0.055 2.264 2.353 14 1 H 0.924 0.079 1.992 2.207 15 1 H 0.924 0.061 2.187 2.313 16 1 H 0.924 0.065 2.139 2.287 17 1 H 0.923 0.055 2.257 2.350 18 1 H 0.924 0.081 1.964 2.192 19 1 H 0.924 0.063 2.165 2.301 20 1 H 0.924 0.055 2.253 2.347 21 1 H 0.923 0.050 2.325 2.385 22 1 H 0.924 0.076 2.023 2.224 23 1 H 0.923 0.060 2.197 2.318 24 6 C 3.752 -0.115 22.769 6.805 25 6 C 3.902 0.058 19.555 6.286 26 6 C 3.807 -0.081 22.041 6.683 27 6 C 2.968 0.018 27.596 8.617 28 6 C 2.922 -0.035 28.865 8.810 29 6 C 2.922 -0.040 28.982 8.828 30 6 C 2.969 0.015 27.663 8.627 31 6 C 3.813 -0.069 21.814 6.648 32 6 C 2.969 0.016 27.653 8.626 33 6 C 2.924 -0.037 28.918 8.819 34 6 C 2.919 -0.030 28.758 8.794 35 6 C 2.919 -0.032 28.810 8.802 36 6 C 2.919 -0.031 28.775 8.797 37 6 C 2.924 -0.041 29.011 8.833 38 6 C 2.922 -0.040 28.985 8.829 39 6 C 2.922 -0.039 28.967 8.826 40 6 C 3.752 -0.118 22.821 6.812 41 6 C 3.856 0.055 19.620 6.300 42 6 C 3.808 -0.076 21.941 6.668 43 6 C 2.969 0.008 27.841 8.655 44 6 C 2.923 -0.041 29.007 8.832 45 6 C 2.923 -0.038 28.944 8.823 46 6 C 2.970 0.014 27.701 8.633 47 6 C 3.813 -0.069 21.808 6.647 48 6 C 2.970 0.016 27.644 8.624 49 6 C 2.924 -0.039 28.981 8.828 50 6 C 2.919 -0.032 28.797 8.800 51 6 C 2.920 -0.035 28.865 8.810 52 6 C 2.919 -0.032 28.807 8.801 53 6 C 2.925 -0.039 28.958 8.825 54 6 C 2.922 -0.043 29.079 8.843 55 6 C 2.925 -0.045 29.110 8.848 56 6 C 3.751 -0.113 22.731 6.799 57 6 C 3.885 0.059 19.544 6.285 58 6 C 3.806 -0.073 21.899 6.662 59 6 C 2.967 0.011 27.767 8.643 60 6 C 2.923 -0.043 29.066 8.841 61 6 C 2.923 -0.040 29.001 8.831 62 6 C 2.972 0.013 27.718 8.636 63 6 C 3.814 -0.069 21.814 6.648 64 6 C 2.972 0.016 27.641 8.624 65 6 C 2.924 -0.040 28.992 8.830 66 6 C 2.919 -0.032 28.806 8.801 67 6 C 2.920 -0.035 28.875 8.812 68 6 C 2.919 -0.032 28.802 8.801 69 6 C 2.925 -0.038 28.954 8.824 70 6 C 2.922 -0.041 29.025 8.835 71 6 C 2.925 -0.042 29.052 8.839 72 1 H 0.925 0.049 2.336 2.390 73 1 H 0.925 0.052 2.292 2.367 74 1 H 0.925 0.051 2.309 2.376 75 1 H 0.923 0.053 2.279 2.361 76 1 H 0.924 0.061 2.191 2.315 77 1 H 0.924 0.063 2.167 2.302 78 1 H 0.927 0.074 2.045 2.236 79 1 H 0.926 0.040 2.446 2.446 80 1 H 0.924 0.051 2.306 2.375 81 1 H 0.924 0.054 2.272 2.357 82 1 H 0.926 0.031 2.568 2.506 83 1 H 0.926 0.028 2.619 2.531 84 1 H 0.926 0.027 2.633 2.537 85 1 H 0.926 0.026 2.639 2.540 86 1 H 0.925 0.031 2.578 2.511 87 1 H 0.926 0.034 2.523 2.484 88 1 H 0.926 0.041 2.439 2.442 89 1 H 0.925 0.052 2.291 2.367 90 1 H 0.925 0.051 2.302 2.373 91 1 H 0.925 0.051 2.306 2.375 92 1 H 0.924 0.054 2.270 2.356 93 1 H 0.924 0.062 2.178 2.308 94 1 H 0.924 0.052 2.300 2.372 95 1 H 0.926 0.035 2.513 2.479 96 1 H 0.926 0.029 2.600 2.522 97 1 H 0.924 0.049 2.331 2.388 98 1 H 0.924 0.048 2.340 2.392 99 1 H 0.925 0.029 2.606 2.524 100 1 H 0.926 0.027 2.634 2.538 101 1 H 0.926 0.026 2.639 2.540 102 1 H 0.926 0.029 2.594 2.519 103 1 H 0.926 0.032 2.556 2.500 104 1 H 0.925 0.031 2.569 2.506 105 1 H 0.925 0.031 2.571 2.507 106 1 H 0.925 0.052 2.293 2.368 107 1 H 0.925 0.052 2.290 2.366 108 1 H 0.925 0.050 2.323 2.383 109 1 H 0.923 0.058 2.223 2.332 110 1 H 0.924 0.053 2.288 2.366 111 1 H 0.924 0.052 2.294 2.368 112 1 H 0.926 0.036 2.507 2.476 113 1 H 0.926 0.028 2.616 2.529 114 1 H 0.924 0.051 2.307 2.375 115 1 H 0.924 0.045 2.383 2.414 116 1 H 0.925 0.029 2.604 2.523 117 1 H 0.926 0.026 2.639 2.540 118 1 H 0.926 0.025 2.657 2.549 119 1 H 0.926 0.027 2.625 2.534 120 1 H 0.926 0.034 2.532 2.488 121 1 H 0.925 0.030 2.593 2.518 122 1 H 0.926 0.038 2.471 2.458 123 7 N 1.837 -0.272 27.916 7.830 124 7 N 2.728 -0.114 23.478 7.196 125 1 H 0.860 0.171 1.268 1.764 126 1 H 0.860 0.169 1.279 1.772 Mol. C6AA /au·bohr⁶ : 179305.982995 Mol. C8AA /au·bohr⁸ : 4701940.794793 Mol. α(0) /au : 673.519133 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 3.344 -- 8 Mo 1.078 2 C 1.001 25 C 0.986 2 6 C 3.986 -- 1 N 1.001 3 C 0.986 20 H 0.951 21 H 0.948 3 6 C 3.971 -- 2 C 0.986 4 N 0.972 23 H 0.964 22 H 0.945 4 7 N 3.451 -- 3 C 0.972 11 C 0.969 5 C 0.967 8 Mo 0.391 5 6 C 3.969 -- 6 C 0.988 4 N 0.967 19 H 0.965 18 H 0.947 6 6 C 3.985 -- 7 N 0.994 5 C 0.988 16 H 0.958 17 H 0.942 7 7 N 3.371 -- 8 Mo 1.121 6 C 0.994 41 C 0.994 8 42 Mo 7.182 -- 123 N 1.942 7 N 1.121 9 N 1.090 1 N 1.078 4 N 0.391 124 N 0.288 9 7 N 3.364 -- 8 Mo 1.090 10 C 1.000 57 C 0.990 10 6 C 3.986 -- 9 N 1.000 11 C 0.981 12 H 0.956 13 H 0.936 11 6 C 3.968 -- 10 C 0.981 4 N 0.969 15 H 0.965 14 H 0.953 12 1 H 0.995 -- 10 C 0.956 13 1 H 0.996 -- 10 C 0.936 14 1 H 0.993 -- 11 C 0.953 15 1 H 0.995 -- 11 C 0.965 16 1 H 0.995 -- 6 C 0.958 17 1 H 0.996 -- 6 C 0.942 18 1 H 0.993 -- 5 C 0.947 19 1 H 0.995 -- 5 C 0.965 20 1 H 0.996 -- 2 C 0.951 21 1 H 0.997 -- 2 C 0.948 22 1 H 0.994 -- 3 C 0.945 23 1 H 0.995 -- 3 C 0.964 24 6 C 3.992 -- 25 C 1.000 74 H 0.983 73 H 0.981 72 H 0.981 25 6 C 3.981 -- 24 C 1.000 1 N 0.986 26 C 0.941 75 H 0.929 26 6 C 3.993 -- 27 C 1.018 76 H 0.970 77 H 0.945 25 C 0.941 27 6 C 3.988 -- 39 C 1.406 28 C 1.386 26 C 1.018 30 C 0.105 28 6 C 3.987 -- 29 C 1.448 27 C 1.386 78 H 0.873 38 C 0.105 29 6 C 3.990 -- 28 C 1.448 30 C 1.400 79 H 0.962 39 C 0.108 30 6 C 3.984 -- 38 C 1.412 29 C 1.400 31 C 1.007 27 C 0.105 31 6 C 3.996 -- 30 C 1.007 32 C 1.001 80 H 0.956 81 H 0.956 32 6 C 3.988 -- 37 C 1.414 33 C 1.409 31 C 1.001 35 C 0.110 33 6 C 3.992 -- 34 C 1.448 32 C 1.409 82 H 0.969 36 C 0.112 34 6 C 3.993 -- 33 C 1.448 35 C 1.436 83 H 0.971 37 C 0.110 35 6 C 3.992 -- 36 C 1.438 34 C 1.436 84 H 0.971 32 C 0.110 36 6 C 3.992 -- 37 C 1.441 35 C 1.438 85 H 0.970 33 C 0.112 37 6 C 3.991 -- 36 C 1.441 32 C 1.414 86 H 0.969 34 C 0.110 38 6 C 3.990 -- 39 C 1.446 30 C 1.412 87 H 0.968 28 C 0.105 39 6 C 3.989 -- 38 C 1.446 27 C 1.406 88 H 0.968 29 C 0.108 40 6 C 3.991 -- 41 C 0.995 90 H 0.983 91 H 0.982 89 H 0.979 41 6 C 3.979 -- 40 C 0.995 7 N 0.994 42 C 0.950 92 H 0.923 42 6 C 3.990 -- 43 C 1.015 94 H 0.971 41 C 0.950 93 H 0.950 43 6 C 3.988 -- 44 C 1.409 55 C 1.404 42 C 1.015 46 C 0.105 44 6 C 3.989 -- 45 C 1.450 43 C 1.409 95 H 0.968 54 C 0.106 45 6 C 3.992 -- 44 C 1.450 46 C 1.409 96 H 0.969 55 C 0.110 46 6 C 3.986 -- 45 C 1.409 54 C 1.408 47 C 0.999 43 C 0.105 47 6 C 3.996 -- 48 C 1.003 46 C 0.999 97 H 0.962 98 H 0.958 48 6 C 3.988 -- 49 C 1.418 53 C 1.407 47 C 1.003 51 C 0.110 49 6 C 3.991 -- 50 C 1.440 48 C 1.418 99 H 0.969 52 C 0.110 50 6 C 3.992 -- 51 C 1.443 49 C 1.440 100 H 0.971 53 C 0.112 51 6 C 3.992 -- 50 C 1.443 52 C 1.433 101 H 0.972 48 C 0.110 52 6 C 3.992 -- 53 C 1.452 51 C 1.433 102 H 0.971 49 C 0.110 53 6 C 3.992 -- 52 C 1.452 48 C 1.407 103 H 0.970 50 C 0.112 54 6 C 3.990 -- 55 C 1.451 46 C 1.408 104 H 0.969 44 C 0.106 55 6 C 3.990 -- 54 C 1.451 43 C 1.404 105 H 0.960 45 C 0.110 56 6 C 3.991 -- 57 C 0.991 108 H 0.983 106 H 0.976 107 H 0.976 57 6 C 3.980 -- 56 C 0.991 9 N 0.990 58 C 0.950 109 H 0.921 58 6 C 3.993 -- 59 C 1.017 111 H 0.967 110 H 0.960 57 C 0.950 59 6 C 3.988 -- 71 C 1.407 60 C 1.402 58 C 1.017 62 C 0.105 60 6 C 3.989 -- 61 C 1.454 59 C 1.402 112 H 0.968 70 C 0.107 61 6 C 3.991 -- 60 C 1.454 62 C 1.406 113 H 0.970 71 C 0.108 62 6 C 3.986 -- 70 C 1.410 61 C 1.406 63 C 1.001 59 C 0.105 63 6 C 3.996 -- 62 C 1.001 64 C 0.995 115 H 0.967 114 H 0.957 64 6 C 3.987 -- 65 C 1.418 69 C 1.406 63 C 0.995 67 C 0.110 65 6 C 3.991 -- 66 C 1.439 64 C 1.418 116 H 0.969 68 C 0.110 66 6 C 3.992 -- 67 C 1.443 65 C 1.439 117 H 0.971 69 C 0.112 67 6 C 3.991 -- 66 C 1.443 68 C 1.433 118 H 0.972 64 C 0.110 68 6 C 3.993 -- 69 C 1.452 67 C 1.433 119 H 0.971 65 C 0.110 69 6 C 3.992 -- 68 C 1.452 64 C 1.406 120 H 0.968 66 C 0.112 70 6 C 3.990 -- 71 C 1.447 62 C 1.410 121 H 0.966 60 C 0.107 71 6 C 3.990 -- 70 C 1.447 59 C 1.407 122 H 0.961 61 C 0.108 72 1 H 0.997 -- 24 C 0.981 73 1 H 0.997 -- 24 C 0.981 74 1 H 0.997 -- 24 C 0.983 75 1 H 0.995 -- 25 C 0.929 76 1 H 0.995 -- 26 C 0.970 77 1 H 0.995 -- 26 C 0.945 78 1 H 0.993 -- 28 C 0.873 79 1 H 0.998 -- 29 C 0.962 80 1 H 0.997 -- 31 C 0.956 81 1 H 0.996 -- 31 C 0.956 82 1 H 0.999 -- 33 C 0.969 83 1 H 0.999 -- 34 C 0.971 84 1 H 0.999 -- 35 C 0.971 85 1 H 0.999 -- 36 C 0.970 86 1 H 0.999 -- 37 C 0.969 87 1 H 0.998 -- 38 C 0.968 88 1 H 0.998 -- 39 C 0.968 89 1 H 0.997 -- 40 C 0.979 90 1 H 0.997 -- 40 C 0.983 91 1 H 0.997 -- 40 C 0.982 92 1 H 0.995 -- 41 C 0.923 93 1 H 0.995 -- 42 C 0.950 94 1 H 0.997 -- 42 C 0.971 95 1 H 0.998 -- 44 C 0.968 96 1 H 0.999 -- 45 C 0.969 97 1 H 0.997 -- 47 C 0.962 98 1 H 0.997 -- 47 C 0.958 99 1 H 0.999 -- 49 C 0.969 100 1 H 0.999 -- 50 C 0.971 101 1 H 0.999 -- 51 C 0.972 102 1 H 0.999 -- 52 C 0.971 103 1 H 0.999 -- 53 C 0.970 104 1 H 0.999 -- 54 C 0.969 105 1 H 0.998 -- 55 C 0.960 106 1 H 0.997 -- 56 C 0.976 107 1 H 0.997 -- 56 C 0.976 108 1 H 0.997 -- 56 C 0.983 109 1 H 0.995 -- 57 C 0.921 110 1 H 0.997 -- 58 C 0.960 111 1 H 0.997 -- 58 C 0.967 112 1 H 0.998 -- 60 C 0.968 113 1 H 0.999 -- 61 C 0.970 114 1 H 0.997 -- 63 C 0.957 115 1 H 0.997 -- 63 C 0.967 116 1 H 0.999 -- 65 C 0.969 117 1 H 0.999 -- 66 C 0.971 118 1 H 0.999 -- 67 C 0.972 119 1 H 0.999 -- 68 C 0.971 120 1 H 0.999 -- 69 C 0.968 121 1 H 0.999 -- 70 C 0.966 122 1 H 0.998 -- 71 C 0.961 123 7 N 3.361 -- 8 Mo 1.942 124 N 1.207 124 7 N 3.368 -- 123 N 1.207 126 H 0.923 125 H 0.922 8 Mo 0.288 125 1 H 0.970 -- 124 N 0.922 126 1 H 0.970 -- 124 N 0.923 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -7.221 -9.248 5.910 full: -7.029 -9.625 5.787 33.675 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -18.903 95.104 53.839 -74.989 -81.181 -34.936 q+dip: -17.358 89.672 59.937 -70.657 -86.512 -42.579 full: -18.635 91.865 59.313 -71.389 -83.557 -40.678 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 894.0958951 center of mass at/Å : -2.8145345 -4.1716189 4.4794823 moments of inertia/u·Å² : 0.7381813E+04 0.2837601E+05 0.3132394E+05 rotational constants/cm⁻¹ : 0.2283671E-02 0.5940804E-03 0.5381709E-03 * 121 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4505968 2 6 C 3 6 C 1.5267191 3 6 C 4 7 N 1.4664892 4 7 N 5 6 C 1.4692171 5 6 C 6 6 C 1.5261037 6 6 C 7 7 N 1.4518649 1 7 N 8 42 Mo 1.9085537 7 7 N 8 42 Mo 1.9203572 (max) 8 42 Mo 9 7 N 1.9007849 9 7 N 10 6 C 1.4507110 4 7 N 11 6 C 1.4723099 10 6 C 11 6 C 1.5305112 10 6 C 12 1 H 1.0915741 10 6 C 13 1 H 1.0994911 11 6 C 14 1 H 1.0931539 11 6 C 15 1 H 1.0965761 6 6 C 16 1 H 1.0942016 6 6 C 17 1 H 1.1020638 5 6 C 18 1 H 1.0937956 5 6 C 19 1 H 1.0978974 2 6 C 20 1 H 1.0969828 2 6 C 21 1 H 1.1018232 3 6 C 22 1 H 1.0951190 3 6 C 23 1 H 1.0990519 1 7 N 25 6 C 1.4592736 24 6 C 25 6 C 1.5321474 27 6 C 28 6 C 1.3937126 28 6 C 29 6 C 1.3840542 29 6 C 30 6 C 1.3913334 32 6 C 33 6 C 1.3904894 33 6 C 34 6 C 1.3838920 34 6 C 35 6 C 1.3854762 35 6 C 36 6 C 1.3849191 32 6 C 37 6 C 1.3893172 36 6 C 37 6 C 1.3848788 30 6 C 38 6 C 1.3888368 27 6 C 39 6 C 1.3902642 38 6 C 39 6 C 1.3839850 7 7 N 41 6 C 1.4475567 40 6 C 41 6 C 1.5313040 43 6 C 44 6 C 1.3889977 44 6 C 45 6 C 1.3830425 45 6 C 46 6 C 1.3897891 48 6 C 49 6 C 1.3883185 49 6 C 50 6 C 1.3850810 50 6 C 51 6 C 1.3840821 51 6 C 52 6 C 1.3857185 48 6 C 53 6 C 1.3905920 52 6 C 53 6 C 1.3828904 46 6 C 54 6 C 1.3893388 43 6 C 55 6 C 1.3897974 54 6 C 55 6 C 1.3824566 9 7 N 57 6 C 1.4530801 56 6 C 57 6 C 1.5336613 59 6 C 60 6 C 1.3911654 60 6 C 61 6 C 1.3827594 61 6 C 62 6 C 1.3897060 64 6 C 65 6 C 1.3879888 65 6 C 66 6 C 1.3850054 66 6 C 67 6 C 1.3840414 67 6 C 68 6 C 1.3857045 64 6 C 69 6 C 1.3903197 68 6 C 69 6 C 1.3827590 62 6 C 70 6 C 1.3884582 59 6 C 71 6 C 1.3896644 70 6 C 71 6 C 1.3830979 24 6 C 72 1 H 1.0877846 24 6 C 73 1 H 1.0862368 24 6 C 74 1 H 1.0873952 25 6 C 75 1 H 1.1001035 26 6 C 76 1 H 1.0902896 26 6 C 77 1 H 1.0935395 28 6 C 78 1 H 1.0972598 29 6 C 79 1 H 1.0809023 31 6 C 80 1 H 1.0944201 31 6 C 81 1 H 1.0944708 33 6 C 82 1 H 1.0808677 34 6 C 83 1 H 1.0806896 35 6 C 84 1 H 1.0802506 36 6 C 85 1 H 1.0811613 37 6 C 86 1 H 1.0814047 38 6 C 87 1 H 1.0808458 39 6 C 88 1 H 1.0805576 40 6 C 89 1 H 1.0880856 40 6 C 90 1 H 1.0870259 40 6 C 91 1 H 1.0866166 41 6 C 92 1 H 1.0975023 42 6 C 93 1 H 1.0954845 42 6 C 94 1 H 1.0903353 44 6 C 95 1 H 1.0807965 45 6 C 96 1 H 1.0808052 47 6 C 97 1 H 1.0932583 47 6 C 98 1 H 1.0939172 49 6 C 99 1 H 1.0815854 50 6 C 100 1 H 1.0809148 51 6 C 101 1 H 1.0804748 52 6 C 102 1 H 1.0807722 53 6 C 103 1 H 1.0810743 54 6 C 104 1 H 1.0815505 55 6 C 105 1 H 1.0826806 56 6 C 106 1 H 1.0885089 56 6 C 107 1 H 1.0860475 56 6 C 108 1 H 1.0871557 57 6 C 109 1 H 1.1015641 58 6 C 110 1 H 1.0944588 58 6 C 111 1 H 1.0916711 60 6 C 112 1 H 1.0805360 61 6 C 113 1 H 1.0810277 63 6 C 114 1 H 1.0927172 63 6 C 115 1 H 1.0923374 65 6 C 116 1 H 1.0816101 66 6 C 117 1 H 1.0809448 67 6 C 118 1 H 1.0805706 68 6 C 119 1 H 1.0810008 69 6 C 120 1 H 1.0805311 70 6 C 121 1 H 1.0813937 71 6 C 122 1 H 1.0809796 8 42 Mo 123 7 N 1.7389003 123 7 N 124 7 N 1.3114901 124 7 N 125 1 H 1.0194604 (min) 124 7 N 126 1 H 1.0197317 * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 63 1.0883467 1.1020638 1.0802506 6 C 6 C 42 1.4074376 1.5336613 1.3824566 1 H 7 N 2 1.0195960 1.0197317 1.0194604 6 C 7 N 9 1.4578999 1.4723099 1.4475567 7 N 7 N 1 1.3114901 1.3114901 1.3114901 7 N 42 Mo 4 1.8671490 1.9203572 1.7389003 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 7.37 9.16 11.96 13.56 15.06 16.81 eigval : 21.61 24.96 26.15 31.31 33.02 35.87 eigval : 41.00 41.95 45.00 48.00 54.45 54.95 eigval : 60.83 69.14 72.20 76.42 83.98 93.50 eigval : 96.90 107.01 109.69 116.50 136.61 143.62 eigval : 150.98 153.87 170.01 170.97 181.24 188.06 eigval : 193.18 206.61 209.63 217.66 224.96 227.04 eigval : 232.45 247.49 252.01 257.62 266.56 273.61 eigval : 280.28 287.90 292.45 295.59 308.72 313.36 eigval : 316.95 320.05 334.28 339.14 350.03 354.52 eigval : 358.63 364.68 371.61 372.20 372.88 373.94 eigval : 374.76 380.75 383.04 385.52 390.41 398.37 eigval : 401.01 418.48 423.38 425.27 430.68 432.11 eigval : 446.67 449.78 454.77 464.17 471.79 493.42 eigval : 495.00 496.97 521.62 526.27 534.58 541.64 eigval : 555.46 573.95 574.70 577.96 584.07 590.63 eigval : 591.17 591.59 597.75 611.24 612.11 612.33 eigval : 642.85 649.31 651.25 655.52 658.27 662.54 eigval : 670.58 678.76 705.33 707.92 741.40 743.37 eigval : 743.91 761.28 765.30 790.23 794.98 802.85 eigval : 815.37 816.21 826.57 837.19 838.93 845.27 eigval : 851.88 863.03 864.89 867.96 873.78 878.30 eigval : 878.55 879.09 879.44 883.09 884.69 889.74 eigval : 891.36 899.63 901.46 903.12 906.94 911.37 eigval : 913.40 914.26 916.35 927.35 928.60 928.91 eigval : 929.60 930.51 930.57 931.13 931.80 934.08 eigval : 934.81 936.90 937.61 938.51 942.59 971.71 eigval : 975.59 986.60 987.00 987.63 987.91 992.83 eigval : 996.53 1018.17 1020.28 1022.37 1037.06 1041.11 eigval : 1041.93 1049.23 1062.46 1070.35 1071.44 1081.27 eigval : 1084.58 1084.89 1085.31 1085.89 1090.71 1093.92 eigval : 1098.14 1101.20 1118.27 1118.64 1122.19 1124.36 eigval : 1126.33 1129.91 1137.10 1139.41 1139.83 1149.75 eigval : 1150.07 1153.50 1154.52 1161.11 1165.91 1182.38 eigval : 1182.52 1184.33 1189.31 1193.66 1194.22 1198.06 eigval : 1200.05 1200.35 1201.76 1202.16 1203.72 1205.55 eigval : 1210.22 1210.74 1212.73 1215.82 1217.52 1222.85 eigval : 1225.86 1226.64 1229.77 1235.79 1238.83 1245.38 eigval : 1252.64 1254.15 1262.03 1266.76 1270.13 1274.63 eigval : 1276.05 1276.34 1288.18 1289.23 1292.66 1294.63 eigval : 1298.61 1303.10 1304.61 1306.37 1307.51 1309.36 eigval : 1318.44 1321.64 1322.73 1323.98 1324.33 1325.05 eigval : 1326.25 1327.06 1328.89 1329.96 1330.52 1332.88 eigval : 1340.40 1346.24 1395.12 1399.57 1404.56 1412.84 eigval : 1418.69 1418.82 1438.28 1439.60 1440.83 1445.17 eigval : 1450.53 1453.58 1456.94 1457.14 1457.90 1460.85 eigval : 1462.03 1464.15 1465.32 1471.50 1474.37 1478.90 eigval : 1479.62 1479.98 1480.23 1483.49 1486.32 1488.29 eigval : 1492.87 1496.06 1497.49 1499.36 1500.17 1508.11 eigval : 1509.20 1573.10 1582.26 1582.34 1588.24 1591.00 eigval : 1591.05 1600.48 1602.45 1603.24 1603.43 1609.40 eigval : 1609.91 2833.79 2838.70 2849.38 2855.43 2857.37 eigval : 2873.75 2896.93 2901.15 2908.43 2914.05 2920.28 eigval : 2930.82 2939.26 2944.14 2948.15 2949.40 2949.75 eigval : 2955.94 2956.64 2964.84 2965.97 2967.58 2969.67 eigval : 2974.84 2978.31 2985.14 2990.64 2994.66 3020.71 eigval : 3028.01 3028.83 3037.69 3039.49 3039.59 3040.36 eigval : 3045.86 3050.35 3050.92 3059.05 3060.96 3061.26 eigval : 3064.20 3065.08 3065.38 3065.46 3067.18 3068.06 eigval : 3069.04 3070.01 3070.13 3070.20 3071.70 3074.85 eigval : 3074.90 3076.69 3078.02 3078.79 3080.70 3081.65 eigval : 3082.59 3086.19 3086.51 3088.84 3250.04 3271.65 reduced masses (amu) 1: 18.36 2: 16.51 3: 12.63 4: 19.37 5: 11.55 6: 17.51 7: 15.93 8: 14.82 9: 11.52 10: 10.89 11: 11.13 12: 12.92 13: 11.15 14: 12.15 15: 10.73 16: 12.17 17: 16.73 18: 14.99 19: 12.01 20: 9.84 21: 10.69 22: 11.31 23: 12.98 24: 11.73 25: 12.10 26: 11.40 27: 10.61 28: 10.62 29: 11.93 30: 12.94 31: 12.50 32: 13.82 33: 12.10 34: 12.36 35: 11.14 36: 19.28 37: 11.77 38: 11.52 39: 13.15 40: 17.16 41: 19.35 42: 17.58 43: 15.74 44: 10.34 45: 11.23 46: 10.80 47: 12.67 48: 16.48 49: 10.54 50: 8.16 51: 12.62 52: 8.73 53: 7.54 54: 9.33 55: 16.46 56: 13.35 57: 8.72 58: 10.69 59: 11.00 60: 8.86 61: 8.72 62: 5.60 63: 10.99 64: 8.76 65: 12.54 66: 12.21 67: 8.51 68: 10.07 69: 8.49 70: 8.92 71: 8.90 72: 8.86 73: 8.96 74: 15.51 75: 11.01 76: 9.44 77: 9.08 78: 13.41 79: 9.88 80: 8.32 81: 10.32 82: 10.90 83: 10.07 84: 10.10 85: 9.85 86: 10.11 87: 13.36 88: 16.51 89: 16.25 90: 10.51 91: 10.31 92: 10.03 93: 10.69 94: 7.90 95: 9.62 96: 12.61 97: 10.58 98: 10.01 99: 10.13 100: 10.26 101: 10.75 102: 11.21 103: 11.17 104: 11.16 105: 10.85 106: 11.14 107: 11.15 108: 11.20 109: 28.33 110: 12.95 111: 11.28 112: 14.68 113: 10.23 114: 10.27 115: 9.62 116: 10.74 117: 9.78 118: 9.61 119: 5.69 120: 4.67 121: 5.76 122: 6.44 123: 6.82 124: 6.60 125: 6.28 126: 8.53 127: 7.40 128: 8.90 129: 9.90 130: 9.61 131: 8.18 132: 8.00 133: 8.97 134: 5.41 135: 6.56 136: 6.22 137: 3.40 138: 3.35 139: 3.40 140: 3.61 141: 9.43 142: 3.93 143: 7.91 144: 8.27 145: 8.49 146: 3.79 147: 3.82 148: 3.66 149: 5.83 150: 5.04 151: 4.35 152: 4.45 153: 3.73 154: 2.98 155: 4.10 156: 5.85 157: 4.25 158: 4.18 159: 4.83 160: 3.95 161: 4.92 162: 4.45 163: 3.33 164: 6.61 165: 5.51 166: 4.44 167: 3.82 168: 7.69 169: 7.41 170: 9.32 171: 10.80 172: 9.53 173: 10.79 174: 7.61 175: 7.82 176: 8.56 177: 8.66 178: 8.73 179: 7.05 180: 7.33 181: 6.84 182: 7.30 183: 6.39 184: 7.12 185: 6.99 186: 7.27 187: 6.81 188: 7.12 189: 6.80 190: 6.86 191: 7.91 192: 7.34 193: 7.61 194: 7.24 195: 4.19 196: 4.19 197: 4.30 198: 6.36 199: 4.51 200: 6.81 201: 3.25 202: 3.33 203: 2.87 204: 7.39 205: 2.27 206: 2.70 207: 2.37 208: 9.63 209: 9.14 210: 1.31 211: 1.29 212: 1.30 213: 3.70 214: 5.02 215: 3.55 216: 3.42 217: 2.14 218: 1.88 219: 2.33 220: 2.53 221: 2.73 222: 4.00 223: 5.38 224: 4.89 225: 5.76 226: 6.26 227: 5.28 228: 7.39 229: 7.89 230: 7.51 231: 5.25 232: 5.40 233: 4.31 234: 6.86 235: 8.04 236: 7.23 237: 4.30 238: 4.42 239: 4.31 240: 6.56 241: 7.13 242: 5.94 243: 3.33 244: 3.71 245: 3.40 246: 3.78 247: 4.93 248: 5.17 249: 5.64 250: 5.49 251: 4.31 252: 4.87 253: 4.91 254: 4.51 255: 10.51 256: 10.85 257: 10.17 258: 8.35 259: 5.50 260: 5.81 261: 9.01 262: 8.29 263: 5.53 264: 5.93 265: 4.09 266: 4.06 267: 3.13 268: 3.08 269: 3.18 270: 9.19 271: 9.38 272: 9.27 273: 8.61 274: 8.48 275: 8.66 276: 12.95 277: 2.39 278: 2.28 279: 2.31 280: 2.30 281: 2.08 282: 2.24 283: 2.14 284: 1.96 285: 1.93 286: 2.62 287: 2.08 288: 8.93 289: 1.89 290: 8.85 291: 8.98 292: 1.89 293: 1.66 294: 1.62 295: 9.23 296: 1.79 297: 1.75 298: 9.46 299: 9.53 300: 1.73 301: 1.68 302: 11.53 303: 11.55 304: 11.53 305: 11.48 306: 11.47 307: 11.47 308: 11.50 309: 11.48 310: 11.50 311: 11.48 312: 11.52 313: 11.52 314: 1.76 315: 1.81 316: 1.75 317: 1.77 318: 1.80 319: 1.76 320: 1.75 321: 1.73 322: 1.75 323: 1.60 324: 1.75 325: 1.74 326: 1.97 327: 1.67 328: 1.77 329: 1.71 330: 1.95 331: 1.50 332: 1.75 333: 1.51 334: 1.72 335: 1.96 336: 1.72 337: 1.50 338: 1.70 339: 1.68 340: 1.74 341: 1.72 342: 1.77 343: 1.77 344: 1.90 345: 1.68 346: 1.86 347: 1.85 348: 1.89 349: 1.44 350: 1.53 351: 1.58 352: 1.78 353: 1.77 354: 1.77 355: 1.76 356: 1.77 357: 1.78 358: 1.83 359: 1.76 360: 1.78 361: 1.78 362: 1.84 363: 1.78 364: 1.83 365: 1.85 366: 1.87 367: 1.86 368: 1.86 369: 1.85 370: 1.86 371: 1.88 372: 1.88 373: 1.88 374: 1.92 375: 1.91 376: 1.92 377: 1.36 378: 2.16 IR intensities (km·mol⁻¹) 1: 1.14 2: 0.84 3: 0.23 4: 1.44 5: 0.13 6: 0.71 7: 0.38 8: 0.71 9: 0.08 10: 0.14 11: 0.03 12: 0.34 13: 0.17 14: 0.20 15: 0.07 16: 0.52 17: 0.80 18: 0.59 19: 0.49 20: 0.08 21: 0.08 22: 0.31 23: 0.57 24: 0.10 25: 0.49 26: 0.76 27: 0.14 28: 0.57 29: 1.92 30: 0.81 31: 0.23 32: 0.78 33: 1.39 34: 5.03 35: 4.14 36: 7.97 37: 0.47 38: 0.11 39: 0.17 40: 1.57 41: 0.30 42: 0.83 43: 0.27 44: 0.20 45: 0.09 46: 1.58 47: 1.99 48: 2.07 49: 0.73 50: 1.67 51: 1.50 52: 0.32 53: 1.40 54: 0.94 55: 3.56 56: 8.66 57: 0.76 58: 3.40 59: 8.81 60: 0.29 61: 3.69 62: 19.68 63: 2.32 64: 0.86 65: 3.10 66: 8.28 67: 2.85 68: 7.69 69: 2.02 70: 0.19 71: 0.02 72: 0.51 73: 0.60 74: 10.64 75: 12.45 76: 0.86 77: 0.95 78: 13.43 79: 5.56 80: 0.03 81: 1.55 82: 6.99 83: 7.75 84: 0.32 85: 12.65 86: 4.56 87: 24.92 88:125.92 89: 75.42 90: 0.62 91: 0.45 92: 9.71 93: 9.20 94:310.91 95:143.97 96: 32.07 97: 11.24 98: 7.23 99: 1.13 100: 4.93 101: 3.68 102: 1.44 103: 0.01 104: 0.69 105: 14.12 106: 0.37 107: 0.26 108: 0.51 109: 48.23 110: 1.94 111: 9.86 112: 11.21 113: 1.84 114: 1.25 115: 6.10 116: 1.15 117: 7.11 118: 2.30 119: 28.35 120: 21.29 121: 1.49 122: 25.21 123: 8.18 124: 1.70 125: 20.20 126: 3.52 127: 9.94 128: 3.53 129: 1.64 130: 6.59 131: 17.33 132: 15.02 133: 15.61 134: 8.79 135: 5.88 136: 14.33 137: 0.31 138: 0.20 139: 0.17 140: 0.16 141: 1.30 142: 0.18 143: 6.80 144: 2.26 145: 0.99 146: 0.65 147: 2.81 148: 1.31 149: 5.55 150: 5.34 151: 7.18 152: 2.74 153: 3.71 154: 1.89 155: 0.64 156: 11.37 157: 1.13 158: 0.98 159: 3.19 160: 0.29 161: 5.56 162: 0.55 163: 0.67 164: 4.29 165: 3.56 166: 1.26 167: 2.44 168: 19.36 169: 15.38 170: 15.82 171: 3.05 172: 17.26 173: 2.00 174: 30.89 175: 26.42 176: 5.44 177: 1.08 178: 6.81 179: 4.11 180: 3.29 181: 27.26 182: 17.35 183: 9.47 184: 13.75 185: 12.24 186: 51.82 187: 1.04 188: 4.26 189: 0.40 190: 1.32 191: 45.65 192: 35.29 193: 22.97 194: 29.88 195: 0.33 196: 2.20 197: 0.16 198: 20.96 199: 0.41 200: 3.44 201: 1.57 202: 3.38 203: 3.27 204: 43.80 205: 4.09 206: 4.54 207: 9.81 208: 20.86 209: 33.16 210: 0.03 211: 0.09 212: 0.02 213: 0.77 214: 48.35 215: 5.06 216: 18.63 217: 2.29 218: 1.46 219: 11.37 220: 4.58 221: 12.56 222: 20.51 223: 5.12 224: 57.37 225: 17.92 226: 27.33 227: 1.38 228: 21.24 229: 22.02 230: 14.94 231: 23.31 232: 24.94 233: 29.87 234: 1.17 235: 14.45 236: 1.04 237: 6.85 238: 10.70 239: 7.41 240: 4.04 241: 4.71 242: 13.64 243: 1.14 244: 3.46 245: 0.57 246: 13.41 247: 7.47 248: 12.13 249: 10.42 250: 29.61 251: 21.58 252: 5.34 253: 1.19 254: 18.80 255: 4.32 256: 1.48 257: 3.65 258: 0.90 259: 18.18 260: 8.45 261: 4.85 262: 10.68 263: 15.22 264: 1.14 265: 1.03 266: 3.08 267: 3.09 268: 9.65 269: 5.84 270: 1.26 271: 2.47 272: 3.56 273: 5.25 274: 2.04 275: 5.51 276:389.31 277: 4.92 278: 1.43 279: 0.87 280: 0.80 281: 0.77 282: 0.59 283: 1.13 284: 1.81 285: 1.27 286: 6.70 287: 3.01 288: 1.11 289: 1.56 290: 12.49 291: 5.57 292: 1.02 293: 4.09 294: 0.46 295: 37.16 296: 0.07 297: 3.16 298: 41.75 299: 20.41 300: 5.28 301: 2.52 302: 0.73 303: 0.11 304: 0.37 305: 0.08 306: 0.20 307: 0.17 308: 12.43 309: 18.93 310: 3.76 311: 14.63 312: 1.27 313: 0.98 314: 37.83 315: 50.99 316: 91.90 317:157.47 318: 89.70 319: 21.32 320: 38.86 321: 21.72 322: 61.05 323: 62.65 324: 49.45 325: 39.96 326: 28.58 327: 26.64 328: 44.79 329: 16.82 330: 39.10 331: 96.07 332: 22.69 333: 56.67 334: 12.17 335: 16.69 336: 16.35 337: 82.32 338: 40.32 339: 26.06 340: 47.75 341: 42.05 342: 38.40 343: 33.96 344: 31.51 345: 28.99 346: 7.99 347:112.30 348: 36.79 349: 34.22 350: 31.95 351: 27.80 352: 28.50 353: 21.07 354: 18.64 355: 0.93 356: 34.36 357: 16.06 358: 71.45 359: 10.02 360: 49.77 361: 30.01 362:109.49 363: 22.29 364: 61.68 365: 95.96 366:166.60 367: 34.35 368:282.41 369: 48.43 370: 93.22 371: 51.49 372: 10.09 373: 64.43 374: 62.08 375: 52.53 376: 57.17 377: 35.83 378: 7.34 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: 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0.00 304: 0.00 305: 0.00 306: 0.00 307: 0.00 308: 0.00 309: 0.00 310: 0.00 311: 0.00 312: 0.00 313: 0.00 314: 0.00 315: 0.00 316: 0.00 317: 0.00 318: 0.00 319: 0.00 320: 0.00 321: 0.00 322: 0.00 323: 0.00 324: 0.00 325: 0.00 326: 0.00 327: 0.00 328: 0.00 329: 0.00 330: 0.00 331: 0.00 332: 0.00 333: 0.00 334: 0.00 335: 0.00 336: 0.00 337: 0.00 338: 0.00 339: 0.00 340: 0.00 341: 0.00 342: 0.00 343: 0.00 344: 0.00 345: 0.00 346: 0.00 347: 0.00 348: 0.00 349: 0.00 350: 0.00 351: 0.00 352: 0.00 353: 0.00 354: 0.00 355: 0.00 356: 0.00 357: 0.00 358: 0.00 359: 0.00 360: 0.00 361: 0.00 362: 0.00 363: 0.00 364: 0.00 365: 0.00 366: 0.00 367: 0.00 368: 0.00 369: 0.00 370: 0.00 371: 0.00 372: 0.00 373: 0.00 374: 0.00 375: 0.00 376: 0.00 377: 0.00 378: 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 372 : : # 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 7.37 -2.56949 ( 0.05%) -1.62382 ( 99.95%) -1.62426 2 9.16 -2.44035 ( 0.11%) -1.55924 ( 99.89%) -1.56023 3 11.96 -2.28224 ( 0.33%) -1.48018 ( 99.67%) -1.48280 4 13.56 -2.20790 ( 0.54%) -1.44300 ( 99.46%) -1.44712 5 15.06 -2.14597 ( 0.82%) -1.41202 ( 99.18%) -1.41801 6 16.81 -2.08082 ( 1.26%) -1.37943 ( 98.74%) -1.38828 7 21.61 -1.93218 ( 3.37%) -1.30506 ( 96.63%) -1.32620 8 24.96 -1.84688 ( 5.85%) -1.26237 ( 94.15%) -1.29654 9 26.15 -1.81939 ( 6.96%) -1.24861 ( 93.04%) -1.28832 10 31.31 -1.71284 ( 13.32%) -1.19525 ( 86.68%) -1.26420 11 33.02 -1.68131 ( 15.98%) -1.17945 ( 84.02%) -1.25966 12 35.87 -1.63236 ( 20.94%) -1.15492 ( 79.06%) -1.25491 13 41.00 -1.55338 ( 31.14%) -1.11532 ( 68.86%) -1.25173 14 41.95 -1.53995 ( 33.12%) -1.10858 ( 66.88%) -1.25146 15 45.00 -1.49839 ( 39.63%) -1.08773 ( 60.37%) -1.25046 16 48.00 -1.46038 ( 45.93%) -1.06864 ( 54.07%) -1.24855 17 54.45 -1.38607 ( 58.44%) -1.03130 ( 41.56%) -1.23863 18 54.95 -1.38066 ( 59.33%) -1.02858 ( 40.67%) -1.23747 19 60.83 -1.32086 ( 68.65%) -0.99848 ( 31.35%) -1.21981 20 69.14 -1.24558 ( 78.52%) -0.96054 ( 21.48%) -1.18436 21 72.20 -1.22018 ( 81.30%) -0.94771 ( 18.70%) -1.16922 22 76.42 -1.18683 ( 84.52%) -0.93086 ( 15.48%) -1.14720 23 83.98 -1.13168 ( 88.84%) -0.90294 ( 11.16%) -1.10615 24 93.50 -1.06902 ( 92.44%) -0.87113 ( 7.56%) -1.05406 25 96.90 -1.04823 ( 93.38%) -0.86055 ( 6.62%) -1.03580 26 107.01 -0.99060 ( 95.45%) -0.83115 ( 4.55%) -0.98335 27 109.69 -0.97627 ( 95.86%) -0.82382 ( 4.14%) -0.96996 28 116.50 -0.94146 ( 96.72%) -0.80597 ( 3.28%) -0.93701 29 136.61 -0.84998 ( 98.24%) -0.75880 ( 1.76%) -0.84837 30 143.62 -0.82144 ( 98.55%) -0.74398 ( 1.45%) -0.82032 31 150.98 -0.79304 ( 98.81%) -0.72917 ( 1.19%) -0.79228 32 153.87 -0.78229 ( 98.90%) -0.72355 ( 1.10%) -0.78164 33 170.01 -0.72611 ( 99.26%) -0.69400 ( 0.74%) -0.72587 34 170.97 -0.72296 ( 99.27%) -0.69233 ( 0.73%) -0.72274 35 181.24 -0.69038 ( 99.42%) -0.67504 ( 0.58%) -0.69029 36 188.06 -0.66990 ( 99.50%) -0.66410 ( 0.50%) -0.66987 37 193.18 -0.65505 ( 99.55%) -0.65614 ( 0.45%) -0.65506 38 206.61 -0.61818 ( 99.66%) -0.63623 ( 0.34%) -0.61824 39 209.63 -0.61029 ( 99.68%) -0.63194 ( 0.32%) -0.61036 40 217.66 -0.58988 ( 99.72%) -0.62080 ( 0.28%) -0.58997 41 224.96 -0.57209 ( 99.76%) -0.61103 ( 0.24%) -0.57218 42 227.04 -0.56716 ( 99.77%) -0.60831 ( 0.23%) -0.56725 43 232.45 -0.55454 ( 99.79%) -0.60133 ( 0.21%) -0.55464 44 247.49 -0.52129 ( 99.83%) -0.58276 ( 0.17%) -0.52139 45 252.01 -0.51176 ( 99.85%) -0.57739 ( 0.15%) -0.51186 46 257.62 -0.50025 ( 99.86%) -0.57087 ( 0.14%) -0.50035 47 266.56 -0.48252 ( 99.88%) -0.56076 ( 0.12%) -0.48262 48 273.61 -0.46908 ( 99.89%) -0.55303 ( 0.11%) -0.46917 49 280.28 -0.45675 ( 99.90%) -0.54590 ( 0.10%) -0.45684 50 287.90 -0.44313 ( 99.91%) -0.53795 ( 0.09%) -0.44322 51 292.45 -0.43522 ( 99.91%) -0.53331 ( 0.09%) -0.43530 52 295.59 -0.42985 ( 99.92%) -0.53014 ( 0.08%) -0.42994 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.103E+31 35291.698 211.922 224.158 ROT 0.196E+09 888.752 2.981 40.922 INT 0.202E+39 36180.450 214.903 265.079 TR 0.259E+29 1481.254 4.968 46.227 TOT 37661.7038 219.8709 311.3060 1302.5041 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.600177E-01 0.111271E+01 0.147912E+00 0.964795E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -167.307703294020 Eh :: ::.................................................:: :: total energy -168.272498529795 Eh :: :: zero point energy 1.052688998579 Eh :: :: G(RRHO) w/o ZPVE -0.087893762804 Eh :: :: G(RRHO) contrib. 0.964795235775 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -168.272498529795 Eh | | TOTAL ENTHALPY -167.159791785941 Eh | | TOTAL FREE ENERGY -167.307703294020 Eh | | GRADIENT NORM 0.000493802811 Eh/α | | HOMO-LUMO GAP 2.626876554290 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:49:47.206 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 1 min, 12.406 sec * cpu-time: 0 d, 0 h, 9 min, 23.548 sec * ratio c/w: 7.783 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.128 sec * cpu-time: 0 d, 0 h, 0 min, 0.991 sec * ratio c/w: 7.768 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 18.404 sec * cpu-time: 0 d, 0 h, 2 min, 23.461 sec * ratio c/w: 7.795 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 53.602 sec * cpu-time: 0 d, 0 h, 6 min, 57.395 sec * ratio c/w: 7.787 speedup