----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 12:29:33.546 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 1 --ohess -- orca.xyz hostname : node313 coordinate file : orca.xyz omp threads : 12 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 257 : : # atomic orbitals 256 : : # shells 144 : : # electrons 281 : : 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 -159.2320672 -0.159232E+03 0.713E+00 0.96 0.0 T 2 -158.3790396 0.853028E+00 0.987E+00 0.07 1.0 T 3 -160.5357362 -0.215670E+01 0.308E+00 0.74 1.0 T 4 -160.5811503 -0.454142E-01 0.246E+00 0.70 1.0 T 5 -160.6466511 -0.655008E-01 0.232E+00 0.77 1.0 T 6 -160.6516747 -0.502359E-02 0.845E-01 0.64 1.0 T 7 -160.6741559 -0.224812E-01 0.268E-01 0.73 1.0 T 8 -160.6738442 0.311728E-03 0.270E-01 0.74 1.0 T 9 -160.6751124 -0.126821E-02 0.894E-02 0.71 1.0 T 10 -160.6752715 -0.159037E-03 0.512E-02 0.72 1.0 T 11 -160.6753112 -0.396986E-04 0.241E-02 0.72 1.0 T 12 -160.6753130 -0.179637E-05 0.141E-02 0.72 1.0 T 13 -160.6753172 -0.423505E-05 0.774E-03 0.72 1.4 T 14 -160.6753174 -0.214405E-06 0.396E-03 0.72 2.7 T 15 -160.6753175 -0.717457E-07 0.278E-03 0.72 3.8 T 16 -160.6753176 -0.106372E-06 0.688E-04 0.72 15.4 T 17 -160.6753176 -0.764129E-08 0.465E-04 0.72 22.8 T *** convergence criteria satisfied after 17 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8652233 -23.5439 ... ... ... ... 135 2.0000 -0.4483026 -12.1989 136 2.0000 -0.4431284 -12.0581 137 2.0000 -0.4399214 -11.9709 138 2.0000 -0.4294243 -11.6852 139 2.0000 -0.4259766 -11.5914 140 2.0000 -0.4198346 -11.4243 141 1.0000 -0.3969038 -10.8003 (HOMO) 142 0.0000 -0.3704523 -10.0805 (LUMO) 143 -0.3569483 -9.7131 144 -0.3328533 -9.0574 145 -0.3268194 -8.8932 146 -0.3240865 -8.8188 ... ... ... 256 1.6425720 44.6967 ------------------------------------------------------------- HL-Gap 0.0264515 Eh 0.7198 eV Fermi-level -0.3960232 Eh -10.7763 eV SCC (total) 0 d, 0 h, 0 min, 0.266 sec SCC setup ... 0 min, 0.003 sec ( 1.141%) Dispersion ... 0 min, 0.003 sec ( 1.091%) classical contributions ... 0 min, 0.000 sec ( 0.077%) integral evaluation ... 0 min, 0.012 sec ( 4.521%) iterations ... 0 min, 0.207 sec ( 77.665%) molecular gradient ... 0 min, 0.040 sec ( 14.985%) printout ... 0 min, 0.001 sec ( 0.501%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -158.831395787277 Eh :: :: total w/o Gsasa/hb -158.795318919279 Eh :: :: gradient norm 0.100139486746 Eh/a0 :: :: HOMO-LUMO gap 0.719780699260 eV :: ::.................................................:: :: SCC energy -160.675317594806 Eh :: :: -> isotropic ES 0.378607963492 Eh :: :: -> anisotropic ES -0.024663294612 Eh :: :: -> anisotropic XC 0.054900742148 Eh :: :: -> dispersion -0.136195984457 Eh :: :: -> Gsolv -0.109452358587 Eh :: :: -> Gelec -0.073375490588 Eh :: :: -> Gsasa -0.040600747870 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.835365127498 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.999999999999 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 267 : : ANC micro-cycles 20 : : degrees of freedom 261 : :.................................................: : 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 1.0953761102422382E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.011037 0.011155 0.011273 0.011337 0.011399 0.011472 0.011615 0.011666 0.011868 0.012033 0.012235 Highest eigenvalues 2.095203 2.100711 2.102628 2.225249 2.228909 2.230740 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -160.6753176 -0.160675E+03 0.177E-04 0.72 0.0 T 2 -160.6753176 0.134776E-09 0.347E-04 0.72 30.5 T 3 -160.6753176 -0.488143E-09 0.639E-05 0.72 165.8 T SCC iter. ... 0 min, 0.038 sec gradient ... 0 min, 0.040 sec * total energy : -158.8313958 Eh change -0.3046921E-08 Eh gradient norm : 0.1001410 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4090509 α lambda -0.2016175E-01 maximum displ.: 0.1209734 α in ANC's #1, #34, #60, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -160.7695558 -0.160770E+03 0.269E-01 0.62 0.0 T 2 -160.7689492 0.606673E-03 0.448E-01 0.61 1.0 T 3 -160.7700780 -0.112880E-02 0.116E-01 0.62 1.0 T 4 -160.7699301 0.147891E-03 0.137E-01 0.61 1.0 T 5 -160.7701073 -0.177206E-03 0.438E-02 0.62 1.0 T 6 -160.7701235 -0.162058E-04 0.139E-02 0.62 1.0 T 7 -160.7701252 -0.168882E-05 0.527E-03 0.62 2.0 T 8 -160.7701248 0.435219E-06 0.569E-03 0.62 1.9 T 9 -160.7701259 -0.115031E-05 0.183E-03 0.62 5.8 T 10 -160.7701260 -0.880217E-07 0.805E-04 0.62 13.2 T 11 -160.7701260 -0.745104E-08 0.515E-04 0.62 20.6 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.040 sec * total energy : -158.8451649 Eh change -0.1376907E-01 Eh gradient norm : 0.0436098 Eh/α predicted -0.1178862E-01 ( -14.38%) displ. norm : 0.4673496 α lambda -0.8558725E-02 maximum displ.: 0.1370315 α in ANC's #1, #34, #15, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -160.8285905 -0.160829E+03 0.159E-01 0.57 0.0 T 2 -160.8285057 0.848504E-04 0.168E-01 0.59 1.0 T 3 -160.8288628 -0.357131E-03 0.116E-01 0.58 1.0 T 4 -160.8288788 -0.159997E-04 0.879E-02 0.58 1.0 T 5 -160.8289152 -0.363620E-04 0.319E-02 0.58 1.0 T 6 -160.8289235 -0.832252E-05 0.155E-02 0.58 1.0 T 7 -160.8289277 -0.417995E-05 0.502E-03 0.58 2.1 T 8 -160.8289280 -0.347949E-06 0.513E-03 0.58 2.1 T 9 -160.8289285 -0.457551E-06 0.127E-03 0.58 8.3 T 10 -160.8289285 -0.873248E-08 0.602E-04 0.58 17.6 T 11 -160.8289285 -0.987649E-08 0.384E-04 0.58 27.6 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.040 sec * total energy : -158.8503971 Eh change -0.5232274E-02 Eh gradient norm : 0.0198581 Eh/α predicted -0.5214045E-02 ( -0.35%) displ. norm : 0.4523490 α lambda -0.3626037E-02 maximum displ.: 0.1598905 α in ANC's #15, #1, #19, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -160.8406713 -0.160841E+03 0.122E-01 0.51 0.0 T 2 -160.8406819 -0.105778E-04 0.147E-01 0.51 1.0 T 3 -160.8407620 -0.801220E-04 0.621E-02 0.52 1.0 T 4 -160.8407476 0.143808E-04 0.305E-02 0.52 1.0 T 5 -160.8407634 -0.157308E-04 0.359E-02 0.52 1.0 T 6 -160.8407692 -0.587403E-05 0.718E-03 0.52 1.5 T 7 -160.8407698 -0.571349E-06 0.329E-03 0.52 3.2 T 8 -160.8407699 -0.117641E-06 0.191E-03 0.52 5.5 T 9 -160.8407699 -0.248323E-07 0.979E-04 0.52 10.8 T 10 -160.8407699 -0.568534E-08 0.503E-04 0.52 21.1 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.040 sec * total energy : -158.8525643 Eh change -0.2167148E-02 Eh gradient norm : 0.0183726 Eh/α predicted -0.2184000E-02 ( 0.78%) displ. norm : 0.5083390 α lambda -0.2883513E-02 maximum displ.: 0.2000232 α in ANC's #15, #1, #19, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -160.8301414 -0.160830E+03 0.169E-01 0.48 0.0 T 2 -160.8298596 0.281735E-03 0.340E-01 0.49 1.0 T 3 -160.8302980 -0.438342E-03 0.737E-02 0.49 1.0 T 4 -160.8302911 0.691186E-05 0.696E-02 0.49 1.0 T 5 -160.8303072 -0.161260E-04 0.254E-02 0.49 1.0 T 6 -160.8303163 -0.908994E-05 0.902E-03 0.49 1.2 T 7 -160.8303170 -0.777556E-06 0.313E-03 0.49 3.4 T 8 -160.8303172 -0.192598E-06 0.243E-03 0.49 4.4 T 9 -160.8303173 -0.407826E-07 0.119E-03 0.49 8.9 T 10 -160.8303173 -0.749159E-08 0.551E-04 0.49 19.3 T 11 -160.8303173 -0.709076E-08 0.322E-04 0.49 32.9 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.040 sec * total energy : -158.8544169 Eh change -0.1852672E-02 Eh gradient norm : 0.0161054 Eh/α predicted -0.1814334E-02 ( -2.07%) displ. norm : 0.4577573 α lambda -0.1767744E-02 maximum displ.: 0.2106262 α in ANC's #15, #6, #19, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -160.8255290 -0.160826E+03 0.139E-01 0.46 0.0 T 2 -160.8253153 0.213731E-03 0.300E-01 0.46 1.0 T 3 -160.8255968 -0.281491E-03 0.512E-02 0.46 1.0 T 4 -160.8255661 0.307231E-04 0.504E-02 0.47 1.0 T 5 -160.8256001 -0.340089E-04 0.141E-02 0.46 1.0 T 6 -160.8256035 -0.338170E-05 0.391E-03 0.46 2.7 T 7 -160.8256036 -0.121458E-06 0.230E-03 0.46 4.6 T 8 -160.8256037 -0.111235E-06 0.148E-03 0.46 7.2 T 9 -160.8256037 -0.113593E-07 0.699E-04 0.46 15.2 T 10 -160.8256037 -0.561474E-08 0.486E-04 0.46 21.8 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.040 sec * total energy : -158.8557207 Eh change -0.1303755E-02 Eh gradient norm : 0.0128507 Eh/α predicted -0.1069086E-02 ( -18.00%) displ. norm : 0.5044299 α lambda -0.1401340E-02 maximum displ.: 0.2302583 α in ANC's #15, #6, #12, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -160.8259254 -0.160826E+03 0.204E-01 0.44 0.0 T 2 -160.8252405 0.684961E-03 0.497E-01 0.44 1.0 T 3 -160.8260566 -0.816102E-03 0.563E-02 0.44 1.0 T 4 -160.8260313 0.253085E-04 0.695E-02 0.44 1.0 T 5 -160.8260597 -0.284493E-04 0.148E-02 0.44 1.0 T 6 -160.8260641 -0.434044E-05 0.416E-03 0.44 2.5 T 7 -160.8260641 -0.687850E-07 0.335E-03 0.44 3.2 T 8 -160.8260642 -0.801135E-07 0.153E-03 0.44 6.9 T 9 -160.8260642 0.235616E-09 0.717E-04 0.44 14.8 T 10 -160.8260642 -0.742079E-08 0.459E-04 0.44 23.1 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.040 sec * total energy : -158.8567844 Eh change -0.1063716E-02 Eh gradient norm : 0.0111395 Eh/α predicted -0.8789573E-03 ( -17.37%) displ. norm : 0.5120454 α lambda -0.1131346E-02 maximum displ.: 0.2380085 α in ANC's #6, #15, #12, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -160.8294479 -0.160829E+03 0.276E-01 0.41 0.0 T 2 -160.8277816 0.166632E-02 0.728E-01 0.41 1.0 T 3 -160.8297410 -0.195946E-02 0.574E-02 0.41 1.0 T 4 -160.8297277 0.133192E-04 0.625E-02 0.41 1.0 T 5 -160.8297426 -0.148990E-04 0.219E-02 0.41 1.0 T 6 -160.8297488 -0.614714E-05 0.703E-03 0.41 1.5 T 7 -160.8297492 -0.442140E-06 0.430E-03 0.41 2.5 T 8 -160.8297493 -0.478092E-07 0.156E-03 0.41 6.8 T 9 -160.8297493 -0.156918E-07 0.864E-04 0.41 12.3 T 10 -160.8297493 -0.432544E-08 0.516E-04 0.41 20.5 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.040 sec * total energy : -158.8576925 Eh change -0.9080906E-03 Eh gradient norm : 0.0099661 Eh/α predicted -0.7139918E-03 ( -21.37%) displ. norm : 0.6217351 α lambda -0.1280730E-02 maximum displ.: 0.3156094 α in ANC's #6, #15, #5, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -160.8328488 -0.160833E+03 0.444E-01 0.40 0.0 T 2 -160.8277534 0.509540E-02 0.119E+00 0.40 1.0 T 3 -160.8337619 -0.600858E-02 0.774E-02 0.39 1.0 T 4 -160.8337520 0.991670E-05 0.794E-02 0.39 1.0 T 5 -160.8337716 -0.195382E-04 0.241E-02 0.39 1.0 T 6 -160.8337811 -0.955526E-05 0.112E-02 0.39 1.0 T 7 -160.8337829 -0.181962E-05 0.672E-03 0.39 1.6 T 8 -160.8337831 -0.131399E-06 0.253E-03 0.39 4.2 T 9 -160.8337831 -0.298636E-07 0.130E-03 0.39 8.1 T 10 -160.8337831 -0.118603E-07 0.666E-04 0.39 15.9 T 11 -160.8337831 -0.959079E-08 0.306E-04 0.39 34.6 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.040 sec * total energy : -158.8589473 Eh change -0.1254784E-02 Eh gradient norm : 0.0123899 Eh/α predicted -0.8879074E-03 ( -29.24%) displ. norm : 0.8949287 α lambda -0.2343838E-02 maximum displ.: 0.4543899 α in ANC's #6, #15, #11, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -160.8389144 -0.160839E+03 0.568E-01 0.50 0.0 T 2 -160.8319780 0.693635E-02 0.131E+00 0.49 1.0 T 3 -160.8406875 -0.870945E-02 0.128E-01 0.48 1.0 T 4 -160.8406827 0.476989E-05 0.117E-01 0.48 1.0 T 5 -160.8407173 -0.346322E-04 0.351E-02 0.48 1.0 T 6 -160.8407384 -0.210572E-04 0.163E-02 0.48 1.0 T 7 -160.8407411 -0.275259E-05 0.842E-03 0.48 1.3 T 8 -160.8407413 -0.157140E-06 0.484E-03 0.48 2.2 T 9 -160.8407414 -0.108915E-06 0.278E-03 0.48 3.8 T 10 -160.8407415 -0.506234E-07 0.928E-04 0.48 11.4 T 11 -160.8407415 -0.212160E-07 0.648E-04 0.48 16.4 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.040 sec * total energy : -158.8611863 Eh change -0.2239024E-02 Eh gradient norm : 0.0267321 Eh/α predicted -0.2110508E-02 ( -5.74%) displ. norm : 0.8469510 α lambda -0.2222452E-02 maximum displ.: 0.4285438 α in ANC's #6, #15, #11, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -160.8443923 -0.160844E+03 0.342E-01 0.65 0.0 T 2 -160.8429929 0.139946E-02 0.635E-01 0.67 1.0 T 3 -160.8450283 -0.203542E-02 0.114E-01 0.66 1.0 T 4 -160.8449982 0.301311E-04 0.105E-01 0.65 1.0 T 5 -160.8450470 -0.488005E-04 0.312E-02 0.66 1.0 T 6 -160.8450587 -0.117209E-04 0.120E-02 0.66 1.0 T 7 -160.8450594 -0.741205E-06 0.815E-03 0.66 1.3 T 8 -160.8450595 -0.520017E-07 0.477E-03 0.66 2.2 T 9 -160.8450597 -0.253121E-06 0.207E-03 0.66 5.1 T 10 -160.8450598 -0.284999E-07 0.675E-04 0.66 15.7 T 11 -160.8450598 -0.132380E-07 0.627E-04 0.66 16.9 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.040 sec * total energy : -158.8625845 Eh change -0.1398153E-02 Eh gradient norm : 0.0401761 Eh/α predicted -0.1908346E-02 ( 36.49%) displ. norm : 0.3032089 α lambda -0.1118827E-02 maximum displ.: 0.1804524 α in ANC's #6, #11, #5, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -160.8536198 -0.160854E+03 0.792E-02 0.69 0.0 T 2 -160.8535777 0.421125E-04 0.132E-01 0.69 1.0 T 3 -160.8536557 -0.780560E-04 0.313E-02 0.69 1.0 T 4 -160.8536538 0.196457E-05 0.148E-02 0.69 1.0 T 5 -160.8536573 -0.350534E-05 0.120E-02 0.69 1.0 T 6 -160.8536577 -0.465551E-06 0.187E-03 0.69 5.7 T 7 -160.8536578 -0.104402E-06 0.120E-03 0.69 8.8 T 8 -160.8536579 -0.179232E-07 0.794E-04 0.69 13.3 T 9 -160.8536579 -0.285161E-08 0.368E-04 0.69 28.8 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.040 sec * total energy : -158.8634430 Eh change -0.8585017E-03 Eh gradient norm : 0.0419464 Eh/α predicted -0.6108451E-03 ( -28.85%) displ. norm : 0.6651068 α lambda -0.2658876E-02 maximum displ.: 0.3806329 α in ANC's #6, #15, #11, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -160.8410453 -0.160841E+03 0.149E-01 0.67 0.0 T 2 -160.8410460 -0.662945E-06 0.160E-01 0.67 1.0 T 3 -160.8411522 -0.106180E-03 0.829E-02 0.68 1.0 T 4 -160.8411339 0.183047E-04 0.461E-02 0.68 1.0 T 5 -160.8411663 -0.324631E-04 0.243E-02 0.68 1.0 T 6 -160.8411700 -0.361321E-05 0.524E-03 0.68 2.0 T 7 -160.8411707 -0.778586E-06 0.306E-03 0.68 3.5 T 8 -160.8411708 -0.491328E-07 0.210E-03 0.68 5.0 T 9 -160.8411708 -0.224591E-07 0.107E-03 0.68 9.9 T 10 -160.8411708 -0.257691E-08 0.450E-04 0.68 23.6 T 11 -160.8411708 -0.388866E-08 0.274E-04 0.68 38.7 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.040 sec * total energy : -158.8646251 Eh change -0.1182143E-02 Eh gradient norm : 0.0371161 Eh/α predicted -0.1917531E-02 ( 62.21%) displ. norm : 0.5483125 α lambda -0.3220537E-02 maximum displ.: 0.1735360 α in ANC's #14, #15, #6, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -160.8679086 -0.160868E+03 0.233E-01 0.58 0.0 T 2 -160.8678397 0.688887E-04 0.336E-01 0.60 1.0 T 3 -160.8681278 -0.288079E-03 0.794E-02 0.59 1.0 T 4 -160.8681272 0.629535E-06 0.612E-02 0.59 1.0 T 5 -160.8681352 -0.807430E-05 0.250E-02 0.59 1.0 T 6 -160.8681401 -0.489291E-05 0.114E-02 0.59 1.0 T 7 -160.8681407 -0.564008E-06 0.336E-03 0.59 3.2 T 8 -160.8681407 -0.404757E-07 0.299E-03 0.59 3.5 T 9 -160.8681408 -0.402887E-07 0.117E-03 0.59 9.1 T 10 -160.8681408 0.415457E-08 0.746E-04 0.59 14.2 T 11 -160.8681408 -0.144737E-07 0.437E-04 0.59 24.2 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.040 sec * total energy : -158.8630884 Eh change 0.1536694E-02 Eh gradient norm : 0.0605037 Eh/α predicted -0.2094391E-02 (-236.29%) displ. norm : 0.3825519 α lambda -0.6855875E-02 maximum displ.: 0.1685145 α in ANC's #6, #18, #14, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -160.8593684 -0.160859E+03 0.200E-01 0.74 0.0 T 2 -160.8593557 0.127269E-04 0.278E-01 0.75 1.0 T 3 -160.8596885 -0.332781E-03 0.886E-02 0.75 1.0 T 4 -160.8597043 -0.158800E-04 0.670E-02 0.75 1.0 T 5 -160.8597136 -0.921041E-05 0.210E-02 0.75 1.0 T 6 -160.8597187 -0.517604E-05 0.115E-02 0.75 1.0 T 7 -160.8597191 -0.388153E-06 0.611E-03 0.75 1.7 T 8 -160.8597192 -0.122216E-06 0.185E-03 0.75 5.7 T 9 -160.8597193 -0.359146E-07 0.124E-03 0.75 8.6 T 10 -160.8597193 -0.259381E-07 0.775E-04 0.75 13.7 T 11 -160.8597193 -0.413701E-08 0.324E-04 0.75 32.7 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.040 sec * total energy : -158.8662695 Eh change -0.3181091E-02 Eh gradient norm : 0.0519789 Eh/α predicted -0.3929602E-02 ( 23.53%) displ. norm : 0.3388882 α lambda -0.3562929E-02 maximum displ.: 0.1207487 α in ANC's #11, #6, #27, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -160.8494925 -0.160849E+03 0.135E-01 0.84 0.0 T 2 -160.8497004 -0.207966E-03 0.135E-01 0.83 1.0 T 3 -160.8497559 -0.554719E-04 0.787E-02 0.83 1.0 T 4 -160.8497622 -0.631263E-05 0.440E-02 0.84 1.0 T 5 -160.8497701 -0.791376E-05 0.301E-02 0.83 1.0 T 6 -160.8497731 -0.298495E-05 0.891E-03 0.83 1.2 T 7 -160.8497737 -0.547869E-06 0.453E-03 0.83 2.3 T 8 -160.8497737 -0.862880E-07 0.182E-03 0.83 5.8 T 9 -160.8497738 -0.289607E-07 0.164E-03 0.83 6.5 T 10 -160.8497738 -0.837844E-08 0.625E-04 0.83 16.9 T 11 -160.8497738 -0.266056E-08 0.287E-04 0.83 37.0 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.040 sec * total energy : -158.8662801 Eh change -0.1060024E-04 Eh gradient norm : 0.0538867 Eh/α predicted -0.1986060E-02 (*******%) displ. norm : 0.3822227 α lambda -0.3524292E-02 maximum displ.: 0.2217283 α in ANC's #6, #19, #15, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -160.8465821 -0.160847E+03 0.119E-01 0.82 0.0 T 2 -160.8465607 0.214649E-04 0.199E-01 0.83 1.0 T 3 -160.8467036 -0.142961E-03 0.431E-02 0.83 1.0 T 4 -160.8467038 -0.165322E-06 0.332E-02 0.82 1.0 T 5 -160.8467058 -0.198328E-05 0.232E-02 0.82 1.0 T 6 -160.8467084 -0.265368E-05 0.557E-03 0.83 1.9 T 7 -160.8467085 -0.114086E-06 0.278E-03 0.83 3.8 T 8 -160.8467086 -0.421635E-07 0.175E-03 0.83 6.0 T 9 -160.8467086 -0.156070E-07 0.788E-04 0.83 13.4 T 10 -160.8467086 -0.368294E-08 0.332E-04 0.83 31.9 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.040 sec * total energy : -158.8682995 Eh change -0.2019404E-02 Eh gradient norm : 0.0225452 Eh/α predicted -0.2019587E-02 ( 0.01%) displ. norm : 0.4196481 α lambda -0.1777366E-02 maximum displ.: 0.2500567 α in ANC's #6, #9, #1, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -160.8562396 -0.160856E+03 0.124E-01 0.82 0.0 T 2 -160.8561553 0.842687E-04 0.209E-01 0.83 1.0 T 3 -160.8563106 -0.155299E-03 0.446E-02 0.83 1.0 T 4 -160.8563054 0.522159E-05 0.326E-02 0.83 1.0 T 5 -160.8563128 -0.743180E-05 0.115E-02 0.83 1.0 T 6 -160.8563140 -0.120336E-05 0.327E-03 0.83 3.2 T 7 -160.8563142 -0.132553E-06 0.268E-03 0.83 3.9 T 8 -160.8563142 -0.449991E-07 0.114E-03 0.83 9.3 T 9 -160.8563142 -0.178269E-08 0.654E-04 0.83 16.2 T 10 -160.8563142 -0.404137E-08 0.276E-04 0.83 38.4 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.040 sec * total energy : -158.8692819 Eh change -0.9823831E-03 Eh gradient norm : 0.0327330 Eh/α predicted -0.1045188E-02 ( 6.39%) displ. norm : 0.5909037 α lambda -0.1690899E-02 maximum displ.: 0.3820978 α in ANC's #6, #11, #9, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -160.8519030 -0.160852E+03 0.126E-01 0.90 0.0 T 2 -160.8518872 0.158118E-04 0.156E-01 0.91 1.0 T 3 -160.8519665 -0.793718E-04 0.641E-02 0.91 1.0 T 4 -160.8519592 0.728763E-05 0.357E-02 0.91 1.0 T 5 -160.8519718 -0.125134E-04 0.160E-02 0.91 1.0 T 6 -160.8519739 -0.210625E-05 0.302E-03 0.91 3.5 T 7 -160.8519738 0.542471E-07 0.286E-03 0.91 3.7 T 8 -160.8519739 -0.947329E-07 0.123E-03 0.91 8.6 T 9 -160.8519739 -0.175756E-07 0.843E-04 0.91 12.6 T 10 -160.8519739 -0.259891E-08 0.238E-04 0.91 44.5 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.040 sec * total energy : -158.8706932 Eh change -0.1411330E-02 Eh gradient norm : 0.0228700 Eh/α predicted -0.1140654E-02 ( -19.18%) displ. norm : 0.6422607 α lambda -0.2562035E-02 maximum displ.: 0.2949792 α in ANC's #6, #9, #11, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -160.8530793 -0.160853E+03 0.151E-01 0.95 0.0 T 2 -160.8531096 -0.303702E-04 0.137E-01 0.95 1.0 T 3 -160.8531512 -0.415181E-04 0.100E-01 0.94 1.0 T 4 -160.8531520 -0.822196E-06 0.425E-02 0.95 1.0 T 5 -160.8531727 -0.207079E-04 0.127E-02 0.95 1.0 T 6 -160.8531739 -0.120688E-05 0.519E-03 0.95 2.0 T 7 -160.8531740 -0.152058E-06 0.360E-03 0.95 2.9 T 8 -160.8531741 -0.403176E-07 0.112E-03 0.95 9.5 T 9 -160.8531741 -0.279223E-07 0.473E-04 0.95 22.4 T 10 -160.8531741 -0.744893E-08 0.328E-04 0.95 32.3 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.040 sec * total energy : -158.8721168 Eh change -0.1423613E-02 Eh gradient norm : 0.0175554 Eh/α predicted -0.1809438E-02 ( 27.10%) displ. norm : 0.5863932 α lambda -0.1594139E-02 maximum displ.: 0.3700505 α in ANC's #6, #9, #11, ... * RMSD in coord.: 0.8166855 α energy gain -0.4072106E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.8970887370438045E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010147 0.010179 0.010245 0.010331 0.010543 0.010695 0.010798 0.010922 0.011158 0.011462 0.011649 Highest eigenvalues 2.156713 2.174197 2.182664 2.280131 2.302248 2.376510 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -160.8491333 -0.160849E+03 0.126E-01 0.99 0.0 T 2 -160.8491611 -0.277521E-04 0.153E-01 1.01 1.0 T 3 -160.8492483 -0.872405E-04 0.650E-02 1.00 1.0 T 4 -160.8492387 0.966908E-05 0.393E-02 1.00 1.0 T 5 -160.8492552 -0.165063E-04 0.202E-02 1.00 1.0 T 6 -160.8492576 -0.243028E-05 0.514E-03 1.00 2.1 T 7 -160.8492577 -0.774953E-07 0.354E-03 1.00 3.0 T 8 -160.8492577 -0.198641E-07 0.116E-03 1.00 9.1 T 9 -160.8492577 -0.242183E-07 0.675E-04 1.00 15.7 T 10 -160.8492577 -0.407741E-08 0.262E-04 1.00 40.4 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.040 sec * total energy : -158.8731547 Eh change -0.1037904E-02 Eh gradient norm : 0.0157036 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.2131781 α lambda -0.1174591E-02 maximum displ.: 0.0957484 α in ANC's #20, #26, #28, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -160.8493379 -0.160849E+03 0.786E-02 1.01 0.0 T 2 -160.8493109 0.269413E-04 0.112E-01 1.01 1.0 T 3 -160.8493654 -0.544659E-04 0.345E-02 1.01 1.0 T 4 -160.8493634 0.203077E-05 0.289E-02 1.01 1.0 T 5 -160.8493671 -0.372362E-05 0.892E-03 1.01 1.2 T 6 -160.8493680 -0.927516E-06 0.265E-03 1.01 4.0 T 7 -160.8493681 -0.516844E-07 0.122E-03 1.01 8.7 T 8 -160.8493681 -0.551987E-08 0.659E-04 1.01 16.1 T 9 -160.8493681 -0.448861E-08 0.439E-04 1.01 24.1 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.040 sec * total energy : -158.8738864 Eh change -0.7316095E-03 Eh gradient norm : 0.0088395 Eh/α predicted -0.6140003E-03 ( -16.08%) displ. norm : 0.3464039 α lambda -0.1197998E-02 maximum displ.: 0.1197504 α in ANC's #18, #20, #26, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -160.8479892 -0.160848E+03 0.107E-01 1.01 0.0 T 2 -160.8479381 0.511004E-04 0.150E-01 1.02 1.0 T 3 -160.8480323 -0.942712E-04 0.496E-02 1.01 1.0 T 4 -160.8480236 0.871324E-05 0.323E-02 1.01 1.0 T 5 -160.8480356 -0.119178E-04 0.100E-02 1.01 1.1 T 6 -160.8480367 -0.119243E-05 0.226E-03 1.01 4.7 T 7 -160.8480367 0.703229E-07 0.251E-03 1.01 4.2 T 8 -160.8480368 -0.128803E-06 0.821E-04 1.01 12.9 T 9 -160.8480368 -0.773383E-08 0.428E-04 1.01 24.8 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.040 sec * total energy : -158.8744548 Eh change -0.5684705E-03 Eh gradient norm : 0.0143221 Eh/α predicted -0.6708773E-03 ( 18.01%) displ. norm : 0.2320470 α lambda -0.6452188E-03 maximum displ.: 0.0917341 α in ANC's #18, #16, #7, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -160.8487274 -0.160849E+03 0.706E-02 1.02 0.0 T 2 -160.8487109 0.164820E-04 0.974E-02 1.02 1.0 T 3 -160.8487401 -0.291139E-04 0.318E-02 1.02 1.0 T 4 -160.8487383 0.174615E-05 0.203E-02 1.02 1.0 T 5 -160.8487413 -0.303037E-05 0.585E-03 1.02 1.8 T 6 -160.8487416 -0.267809E-06 0.173E-03 1.02 6.1 T 7 -160.8487417 -0.395370E-07 0.999E-04 1.02 10.6 T 8 -160.8487417 -0.589748E-08 0.719E-04 1.02 14.8 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.040 sec * total energy : -158.8748958 Eh change -0.4409308E-03 Eh gradient norm : 0.0097042 Eh/α predicted -0.3399807E-03 ( -22.89%) displ. norm : 0.2896333 α lambda -0.4657292E-03 maximum displ.: 0.1178124 α in ANC's #18, #5, #7, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -160.8498696 -0.160850E+03 0.756E-02 1.03 0.0 T 2 -160.8498605 0.919024E-05 0.895E-02 1.03 1.0 T 3 -160.8498871 -0.266960E-04 0.395E-02 1.03 1.0 T 4 -160.8498808 0.630874E-05 0.177E-02 1.03 1.0 T 5 -160.8498893 -0.841712E-05 0.771E-03 1.03 1.4 T 6 -160.8498898 -0.576036E-06 0.151E-03 1.03 7.0 T 7 -160.8498899 -0.531266E-07 0.109E-03 1.03 9.8 T 8 -160.8498899 -0.100875E-07 0.691E-04 1.03 15.3 T 9 -160.8498899 -0.699032E-08 0.292E-04 1.03 36.3 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.040 sec * total energy : -158.8752368 Eh change -0.3410473E-03 Eh gradient norm : 0.0058762 Eh/α predicted -0.2524085E-03 ( -25.99%) displ. norm : 0.3382115 α lambda -0.3427143E-03 maximum displ.: 0.1402001 α in ANC's #18, #5, #7, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -160.8503386 -0.160850E+03 0.783E-02 1.05 0.0 T 2 -160.8503340 0.458146E-05 0.840E-02 1.05 1.0 T 3 -160.8503559 -0.219491E-04 0.448E-02 1.05 1.0 T 4 -160.8503495 0.640334E-05 0.177E-02 1.05 1.0 T 5 -160.8503591 -0.959931E-05 0.785E-03 1.05 1.3 T 6 -160.8503597 -0.545699E-06 0.160E-03 1.05 6.6 T 7 -160.8503597 -0.231129E-07 0.111E-03 1.05 9.6 T 8 -160.8503597 -0.660896E-08 0.626E-04 1.05 16.9 T 9 -160.8503597 -0.462134E-08 0.279E-04 1.05 38.0 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.040 sec * total energy : -158.8754843 Eh change -0.2475382E-03 Eh gradient norm : 0.0047415 Eh/α predicted -0.1909631E-03 ( -22.86%) displ. norm : 0.2994356 α lambda -0.2249129E-03 maximum displ.: 0.1258394 α in ANC's #5, #18, #3, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -160.8513231 -0.160851E+03 0.581E-02 1.06 0.0 T 2 -160.8513251 -0.197920E-05 0.476E-02 1.06 1.0 T 3 -160.8513277 -0.263622E-05 0.412E-02 1.06 1.0 T 4 -160.8513280 -0.259364E-06 0.118E-02 1.06 1.0 T 5 -160.8513315 -0.354472E-05 0.401E-03 1.06 2.6 T 6 -160.8513316 -0.121183E-06 0.148E-03 1.06 7.1 T 7 -160.8513317 -0.980498E-08 0.925E-04 1.06 11.5 T 8 -160.8513317 -0.355917E-08 0.393E-04 1.06 27.0 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.040 sec * total energy : -158.8756544 Eh change -0.1700268E-03 Eh gradient norm : 0.0047307 Eh/α predicted -0.1225403E-03 ( -27.93%) displ. norm : 0.3550811 α lambda -0.2204766E-03 maximum displ.: 0.1574174 α in ANC's #5, #18, #3, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -160.8506350 -0.160851E+03 0.646E-02 1.07 0.0 T 2 -160.8506378 -0.287838E-05 0.468E-02 1.07 1.0 T 3 -160.8506363 0.158218E-05 0.498E-02 1.07 1.0 T 4 -160.8506392 -0.292992E-05 0.150E-02 1.07 1.0 T 5 -160.8506417 -0.256197E-05 0.281E-03 1.07 3.8 T 6 -160.8506419 -0.123951E-06 0.118E-03 1.07 9.0 T 7 -160.8506419 -0.136060E-07 0.112E-03 1.07 9.5 T 8 -160.8506419 -0.653750E-08 0.390E-04 1.07 27.2 T 9 -160.8506419 -0.763066E-09 0.201E-04 1.07 52.7 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.040 sec * total energy : -158.8758205 Eh change -0.1661713E-03 Eh gradient norm : 0.0040827 Eh/α predicted -0.1241404E-03 ( -25.29%) displ. norm : 0.3898872 α lambda -0.2634440E-03 maximum displ.: 0.1871516 α in ANC's #5, #3, #1, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -160.8529377 -0.160853E+03 0.634E-02 1.07 0.0 T 2 -160.8529412 -0.350172E-05 0.472E-02 1.07 1.0 T 3 -160.8529391 0.215040E-05 0.473E-02 1.07 1.0 T 4 -160.8529457 -0.662069E-05 0.183E-02 1.07 1.0 T 5 -160.8529474 -0.171852E-05 0.428E-03 1.07 2.5 T 6 -160.8529475 -0.996488E-07 0.246E-03 1.07 4.3 T 7 -160.8529476 -0.232484E-07 0.954E-04 1.07 11.1 T 8 -160.8529476 -0.360131E-08 0.493E-04 1.07 21.5 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.040 sec * total energy : -158.8759773 Eh change -0.1567119E-03 Eh gradient norm : 0.0098412 Eh/α predicted -0.1517458E-03 ( -3.17%) displ. norm : 0.3496515 α lambda -0.2136459E-03 maximum displ.: 0.1685030 α in ANC's #5, #3, #1, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -160.8504602 -0.160850E+03 0.562E-02 1.07 0.0 T 2 -160.8504632 -0.299634E-05 0.395E-02 1.07 1.0 T 3 -160.8504595 0.373669E-05 0.455E-02 1.07 1.0 T 4 -160.8504651 -0.564547E-05 0.952E-03 1.07 1.1 T 5 -160.8504667 -0.158640E-05 0.374E-03 1.07 2.8 T 6 -160.8504668 -0.788016E-07 0.164E-03 1.07 6.5 T 7 -160.8504668 -0.127402E-07 0.925E-04 1.07 11.5 T 8 -160.8504668 -0.532830E-08 0.391E-04 1.07 27.1 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.040 sec * total energy : -158.8761274 Eh change -0.1501639E-03 Eh gradient norm : 0.0051245 Eh/α predicted -0.1198880E-03 ( -20.16%) displ. norm : 0.2938151 α lambda -0.1829374E-03 maximum displ.: 0.1500721 α in ANC's #5, #1, #3, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -160.8510441 -0.160851E+03 0.417E-02 1.06 0.0 T 2 -160.8510430 0.108834E-05 0.352E-02 1.06 1.0 T 3 -160.8510447 -0.171465E-05 0.292E-02 1.06 1.0 T 4 -160.8510466 -0.181486E-05 0.853E-03 1.06 1.2 T 5 -160.8510477 -0.110752E-05 0.366E-03 1.06 2.9 T 6 -160.8510477 -0.667189E-07 0.105E-03 1.06 10.1 T 7 -160.8510477 -0.182587E-08 0.621E-04 1.06 17.1 T 8 -160.8510477 -0.263503E-08 0.336E-04 1.06 31.6 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.040 sec * total energy : -158.8762719 Eh change -0.1445033E-03 Eh gradient norm : 0.0047599 Eh/α predicted -0.9936646E-04 ( -31.24%) displ. norm : 0.3836815 α lambda -0.2334826E-03 maximum displ.: 0.1948658 α in ANC's #5, #1, #3, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -160.8510914 -0.160851E+03 0.507E-02 1.06 0.0 T 2 -160.8510897 0.169403E-05 0.396E-02 1.06 1.0 T 3 -160.8510884 0.125808E-05 0.391E-02 1.06 1.0 T 4 -160.8510936 -0.516509E-05 0.840E-03 1.06 1.3 T 5 -160.8510950 -0.140316E-05 0.384E-03 1.06 2.8 T 6 -160.8510951 -0.961426E-07 0.993E-04 1.06 10.7 T 7 -160.8510951 -0.267244E-08 0.719E-04 1.06 14.7 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.040 sec * total energy : -158.8764581 Eh change -0.1861771E-03 Eh gradient norm : 0.0052694 Eh/α predicted -0.1339279E-03 ( -28.06%) displ. norm : 0.4713538 α lambda -0.2742326E-03 maximum displ.: 0.2392394 α in ANC's #5, #1, #19, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -160.8510196 -0.160851E+03 0.621E-02 1.06 0.0 T 2 -160.8510190 0.601189E-06 0.436E-02 1.06 1.0 T 3 -160.8510115 0.742821E-05 0.492E-02 1.05 1.0 T 4 -160.8510224 -0.108423E-04 0.107E-02 1.05 1.0 T 5 -160.8510238 -0.139234E-05 0.354E-03 1.06 3.0 T 6 -160.8510239 -0.108982E-06 0.152E-03 1.06 7.0 T 7 -160.8510239 -0.553158E-08 0.721E-04 1.06 14.7 T 8 -160.8510239 -0.737731E-08 0.280E-04 1.06 37.9 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.040 sec * total energy : -158.8766733 Eh change -0.2151851E-03 Eh gradient norm : 0.0072269 Eh/α predicted -0.1675812E-03 ( -22.12%) displ. norm : 0.4597081 α lambda -0.3141975E-03 maximum displ.: 0.2273395 α in ANC's #5, #1, #19, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -160.8520403 -0.160852E+03 0.649E-02 1.06 0.0 T 2 -160.8520413 -0.101257E-05 0.461E-02 1.06 1.0 T 3 -160.8520364 0.490577E-05 0.509E-02 1.06 1.0 T 4 -160.8520442 -0.780939E-05 0.701E-03 1.06 1.5 T 5 -160.8520454 -0.122212E-05 0.382E-03 1.06 2.8 T 6 -160.8520456 -0.162733E-06 0.128E-03 1.06 8.3 T 7 -160.8520456 0.884853E-09 0.802E-04 1.06 13.2 T 8 -160.8520456 -0.191108E-07 0.366E-04 1.06 29.0 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.040 sec * total energy : -158.8769231 Eh change -0.2498426E-03 Eh gradient norm : 0.0082500 Eh/α predicted -0.1903032E-03 ( -23.83%) displ. norm : 0.5833545 α lambda -0.4047183E-03 maximum displ.: 0.2938822 α in ANC's #5, #19, #1, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -160.8493154 -0.160849E+03 0.812E-02 1.07 0.0 T 2 -160.8493169 -0.148657E-05 0.600E-02 1.07 1.0 T 3 -160.8493119 0.501903E-05 0.643E-02 1.06 1.0 T 4 -160.8493222 -0.102609E-04 0.951E-03 1.07 1.1 T 5 -160.8493253 -0.312289E-05 0.356E-03 1.06 3.0 T 6 -160.8493254 -0.695351E-07 0.174E-03 1.07 6.1 T 7 -160.8493254 -0.121449E-07 0.119E-03 1.07 8.9 T 8 -160.8493254 -0.421682E-08 0.405E-04 1.07 26.2 T 9 -160.8493254 -0.107485E-08 0.170E-04 1.07 62.4 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.040 sec * total energy : -158.8772375 Eh change -0.3143290E-03 Eh gradient norm : 0.0114690 Eh/α predicted -0.2712271E-03 ( -13.71%) displ. norm : 0.5660890 α lambda -0.9053890E-03 maximum displ.: 0.2553785 α in ANC's #19, #5, #1, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -160.8561998 -0.160856E+03 0.113E-01 1.09 0.0 T 2 -160.8561950 0.480571E-05 0.105E-01 1.08 1.0 T 3 -160.8562293 -0.343267E-04 0.733E-02 1.08 1.0 T 4 -160.8562318 -0.247489E-05 0.175E-02 1.08 1.0 T 5 -160.8562439 -0.121318E-04 0.578E-03 1.08 1.8 T 6 -160.8562454 -0.148963E-05 0.414E-03 1.08 2.6 T 7 -160.8562458 -0.388071E-06 0.206E-03 1.08 5.2 T 8 -160.8562458 -0.249790E-07 0.903E-04 1.08 11.7 T 9 -160.8562458 -0.108958E-07 0.374E-04 1.08 28.4 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.040 sec * total energy : -158.8775723 Eh change -0.3348518E-03 Eh gradient norm : 0.0137063 Eh/α predicted -0.5977632E-03 ( 78.52%) displ. norm : 0.5447408 α lambda -0.6977853E-03 maximum displ.: 0.2651890 α in ANC's #5, #19, #1, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -160.8494032 -0.160849E+03 0.748E-02 1.08 0.0 T 2 -160.8494055 -0.223526E-05 0.536E-02 1.09 1.0 T 3 -160.8493935 0.119507E-04 0.692E-02 1.08 1.0 T 4 -160.8494100 -0.164520E-04 0.953E-03 1.08 1.1 T 5 -160.8494129 -0.293596E-05 0.445E-03 1.08 2.4 T 6 -160.8494133 -0.362564E-06 0.174E-03 1.08 6.1 T 7 -160.8494133 -0.199495E-07 0.110E-03 1.08 9.6 T 8 -160.8494133 -0.480810E-09 0.522E-04 1.08 20.3 T 9 -160.8494133 -0.327000E-08 0.269E-04 1.08 39.4 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.040 sec * total energy : -158.8780068 Eh change -0.4345123E-03 Eh gradient norm : 0.0144859 Eh/α predicted -0.4524264E-03 ( 4.12%) displ. norm : 0.2084099 α lambda -0.5824522E-03 maximum displ.: 0.0722179 α in ANC's #18, #7, #9, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -160.8511322 -0.160851E+03 0.512E-02 1.07 0.0 T 2 -160.8511358 -0.361663E-05 0.425E-02 1.07 1.0 T 3 -160.8511434 -0.759439E-05 0.325E-02 1.08 1.0 T 4 -160.8511440 -0.522476E-06 0.120E-02 1.07 1.0 T 5 -160.8511474 -0.346202E-05 0.686E-03 1.07 1.5 T 6 -160.8511480 -0.603609E-06 0.128E-03 1.07 8.3 T 7 -160.8511480 -0.227566E-07 0.979E-04 1.07 10.8 T 8 -160.8511481 -0.825409E-08 0.596E-04 1.07 17.8 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.040 sec * total energy : -158.8783960 Eh change -0.3892034E-03 Eh gradient norm : 0.0115834 Eh/α predicted -0.3038815E-03 ( -21.92%) displ. norm : 0.4341458 α lambda -0.6290218E-03 maximum displ.: 0.1917525 α in ANC's #19, #1, #5, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -160.8511895 -0.160851E+03 0.651E-02 1.07 0.0 T 2 -160.8511885 0.101565E-05 0.518E-02 1.07 1.0 T 3 -160.8511917 -0.321807E-05 0.472E-02 1.07 1.0 T 4 -160.8511939 -0.222966E-05 0.136E-02 1.07 1.0 T 5 -160.8511981 -0.418733E-05 0.485E-03 1.07 2.2 T 6 -160.8511983 -0.227502E-06 0.135E-03 1.07 7.9 T 7 -160.8511984 -0.242926E-07 0.965E-04 1.07 11.0 T 8 -160.8511984 -0.106227E-07 0.370E-04 1.07 28.6 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.040 sec * total energy : -158.8789042 Eh change -0.5081898E-03 Eh gradient norm : 0.0130567 Eh/α predicted -0.3737939E-03 ( -26.45%) displ. norm : 0.4318220 α lambda -0.1003056E-02 maximum displ.: 0.1680248 α in ANC's #8, #19, #1, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -160.8582613 -0.160858E+03 0.902E-02 1.06 0.0 T 2 -160.8582494 0.118349E-04 0.105E-01 1.05 1.0 T 3 -160.8582846 -0.351612E-04 0.448E-02 1.06 1.0 T 4 -160.8582798 0.478277E-05 0.240E-02 1.06 1.0 T 5 -160.8582871 -0.729380E-05 0.916E-03 1.06 1.2 T 6 -160.8582877 -0.568686E-06 0.183E-03 1.06 5.8 T 7 -160.8582878 -0.942568E-07 0.124E-03 1.06 8.5 T 8 -160.8582878 -0.451514E-07 0.619E-04 1.06 17.1 T 9 -160.8582878 -0.108029E-07 0.536E-04 1.06 19.8 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.040 sec * total energy : -158.8795088 Eh change -0.6045804E-03 Eh gradient norm : 0.0124557 Eh/α predicted -0.5950487E-03 ( -1.58%) displ. norm : 0.7070243 α lambda -0.1031671E-02 maximum displ.: 0.3153943 α in ANC's #19, #1, #5, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -160.8529366 -0.160853E+03 0.105E-01 1.06 0.0 T 2 -160.8529381 -0.154072E-05 0.791E-02 1.06 1.0 T 3 -160.8529278 0.102560E-04 0.826E-02 1.06 1.0 T 4 -160.8529498 -0.219595E-04 0.237E-02 1.06 1.0 T 5 -160.8529541 -0.435096E-05 0.770E-03 1.06 1.4 T 6 -160.8529545 -0.338288E-06 0.206E-03 1.06 5.1 T 7 -160.8529545 -0.515395E-07 0.145E-03 1.06 7.3 T 8 -160.8529546 -0.159224E-07 0.684E-04 1.06 15.5 T 9 -160.8529546 -0.903060E-08 0.300E-04 1.06 35.3 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.040 sec * total energy : -158.8800497 Eh change -0.5409373E-03 Eh gradient norm : 0.0170189 Eh/α predicted -0.7736941E-03 ( 43.03%) displ. norm : 0.2086899 α lambda -0.7116930E-03 maximum displ.: 0.0685345 α in ANC's #19, #8, #22, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -160.8535633 -0.160854E+03 0.452E-02 1.07 0.0 T 2 -160.8535600 0.325310E-05 0.535E-02 1.06 1.0 T 3 -160.8535729 -0.129156E-04 0.252E-02 1.07 1.0 T 4 -160.8535724 0.505341E-06 0.148E-02 1.07 1.0 T 5 -160.8535743 -0.191796E-05 0.468E-03 1.07 2.3 T 6 -160.8535746 -0.221664E-06 0.172E-03 1.07 6.2 T 7 -160.8535746 -0.229781E-07 0.765E-04 1.07 13.8 T 8 -160.8535746 0.235468E-08 0.468E-04 1.07 22.6 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.040 sec * total energy : -158.8805261 Eh change -0.4763299E-03 Eh gradient norm : 0.0122943 Eh/α predicted -0.3713501E-03 ( -22.04%) displ. norm : 0.3392561 α lambda -0.1310680E-02 maximum displ.: 0.1213863 α in ANC's #5, #32, #22, ... * RMSD in coord.: 0.6632992 α energy gain -0.8409216E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9271702522845222E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010060 0.010140 0.010224 0.010289 0.010440 0.010717 0.010853 0.010916 0.011149 0.011451 0.011678 Highest eigenvalues 2.167603 2.168860 2.183073 2.277323 2.332583 2.386430 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -160.8648143 -0.160865E+03 0.956E-02 1.09 0.0 T 2 -160.8648049 0.934787E-05 0.115E-01 1.08 1.0 T 3 -160.8648522 -0.473108E-04 0.526E-02 1.08 1.0 T 4 -160.8648489 0.330435E-05 0.271E-02 1.09 1.0 T 5 -160.8648571 -0.822915E-05 0.106E-02 1.08 1.0 T 6 -160.8648579 -0.784090E-06 0.352E-03 1.08 3.0 T 7 -160.8648580 -0.922221E-07 0.175E-03 1.08 6.0 T 8 -160.8648580 -0.130957E-07 0.953E-04 1.08 11.1 T 9 -160.8648581 -0.272551E-07 0.666E-04 1.08 15.9 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.040 sec * total energy : -158.8804289 Eh change 0.9712591E-04 Eh gradient norm : 0.0229643 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.1103991 α lambda -0.1117437E-02 maximum displ.: 0.0322078 α in ANC's #37, #40, #8, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -160.8598547 -0.160860E+03 0.433E-02 1.07 0.0 T 2 -160.8598611 -0.645981E-05 0.484E-02 1.07 1.0 T 3 -160.8598677 -0.651669E-05 0.231E-02 1.07 1.0 T 4 -160.8598670 0.606718E-06 0.113E-02 1.07 1.0 T 5 -160.8598685 -0.146827E-05 0.663E-03 1.07 1.6 T 6 -160.8598687 -0.200886E-06 0.212E-03 1.07 5.0 T 7 -160.8598688 -0.405840E-07 0.104E-03 1.07 10.2 T 8 -160.8598688 -0.239353E-08 0.463E-04 1.07 22.9 T 9 -160.8598688 -0.300196E-08 0.295E-04 1.07 36.0 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.040 sec * total energy : -158.8811169 Eh change -0.6879203E-03 Eh gradient norm : 0.0066232 Eh/α predicted -0.5655864E-03 ( -17.78%) displ. norm : 0.1409411 α lambda -0.3924647E-03 maximum displ.: 0.0380163 α in ANC's #40, #37, #34, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -160.8571791 -0.160857E+03 0.345E-02 1.06 0.0 T 2 -160.8571838 -0.466821E-05 0.316E-02 1.07 1.0 T 3 -160.8571877 -0.394566E-05 0.242E-02 1.06 1.0 T 4 -160.8571883 -0.588904E-06 0.975E-03 1.06 1.1 T 5 -160.8571895 -0.117393E-05 0.673E-03 1.06 1.6 T 6 -160.8571897 -0.178992E-06 0.159E-03 1.06 6.7 T 7 -160.8571897 -0.109963E-07 0.886E-04 1.06 12.0 T 8 -160.8571897 -0.215218E-08 0.377E-04 1.06 28.1 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.040 sec * total energy : -158.8812608 Eh change -0.1439577E-03 Eh gradient norm : 0.0062217 Eh/α predicted -0.2001325E-03 ( 39.02%) displ. norm : 0.1076551 α lambda -0.2134222E-03 maximum displ.: 0.0351164 α in ANC's #19, #8, #34, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -160.8573945 -0.160857E+03 0.255E-02 1.07 0.0 T 2 -160.8573925 0.202922E-05 0.345E-02 1.06 1.0 T 3 -160.8573988 -0.629106E-05 0.117E-02 1.06 1.0 T 4 -160.8573980 0.797938E-06 0.755E-03 1.06 1.4 T 5 -160.8573988 -0.881856E-06 0.430E-03 1.06 2.5 T 6 -160.8573990 -0.172206E-06 0.866E-04 1.06 12.2 T 7 -160.8573990 -0.119766E-08 0.538E-04 1.06 19.7 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.040 sec * total energy : -158.8814089 Eh change -0.1480738E-03 Eh gradient norm : 0.0059663 Eh/α predicted -0.1079488E-03 ( -27.10%) displ. norm : 0.1926393 α lambda -0.2324211E-03 maximum displ.: 0.0681643 α in ANC's #19, #8, #4, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -160.8583654 -0.160858E+03 0.353E-02 1.07 0.0 T 2 -160.8583613 0.417008E-05 0.407E-02 1.06 1.0 T 3 -160.8583692 -0.796460E-05 0.184E-02 1.06 1.0 T 4 -160.8583684 0.802642E-06 0.133E-02 1.06 1.0 T 5 -160.8583698 -0.139839E-05 0.327E-03 1.06 3.2 T 6 -160.8583699 -0.861280E-07 0.114E-03 1.06 9.3 T 7 -160.8583699 -0.443467E-08 0.532E-04 1.06 19.9 T 8 -160.8583699 0.727226E-09 0.435E-04 1.06 24.3 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.040 sec * total energy : -158.8815898 Eh change -0.1809193E-03 Eh gradient norm : 0.0046883 Eh/α predicted -0.1205239E-03 ( -33.38%) displ. norm : 0.3506982 α lambda -0.3078493E-03 maximum displ.: 0.1247867 α in ANC's #19, #8, #4, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -160.8587263 -0.160859E+03 0.567E-02 1.07 0.0 T 2 -160.8587188 0.756552E-05 0.573E-02 1.06 1.0 T 3 -160.8587328 -0.139910E-04 0.330E-02 1.06 1.0 T 4 -160.8587323 0.506668E-06 0.234E-02 1.06 1.0 T 5 -160.8587356 -0.330497E-05 0.400E-03 1.06 2.7 T 6 -160.8587357 -0.177395E-06 0.179E-03 1.06 5.9 T 7 -160.8587358 -0.893507E-08 0.736E-04 1.06 14.4 T 8 -160.8587358 -0.794188E-09 0.584E-04 1.06 18.1 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.040 sec * total energy : -158.8818100 Eh change -0.2202299E-03 Eh gradient norm : 0.0049883 Eh/α predicted -0.1728574E-03 ( -21.51%) displ. norm : 0.2716963 α lambda -0.1808969E-03 maximum displ.: 0.0949781 α in ANC's #19, #8, #4, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -160.8594481 -0.160859E+03 0.445E-02 1.06 0.0 T 2 -160.8594471 0.100387E-05 0.389E-02 1.06 1.0 T 3 -160.8594514 -0.433950E-05 0.248E-02 1.06 1.0 T 4 -160.8594510 0.447401E-06 0.195E-02 1.06 1.0 T 5 -160.8594531 -0.208330E-05 0.270E-03 1.06 3.9 T 6 -160.8594532 -0.110967E-06 0.165E-03 1.06 6.4 T 7 -160.8594532 -0.688840E-08 0.528E-04 1.06 20.1 T 8 -160.8594532 -0.207567E-08 0.320E-04 1.06 33.1 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.040 sec * total energy : -158.8819320 Eh change -0.1219487E-03 Eh gradient norm : 0.0034296 Eh/α predicted -0.9712760E-04 ( -20.35%) displ. norm : 0.1744493 α lambda -0.7032726E-04 maximum displ.: 0.0635351 α in ANC's #4, #8, #19, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -160.8597592 -0.160860E+03 0.294E-02 1.06 0.0 T 2 -160.8597588 0.363833E-06 0.274E-02 1.06 1.0 T 3 -160.8597604 -0.156171E-05 0.166E-02 1.06 1.0 T 4 -160.8597602 0.221239E-06 0.118E-02 1.06 1.0 T 5 -160.8597608 -0.694744E-06 0.124E-03 1.06 8.5 T 6 -160.8597609 -0.257218E-07 0.104E-03 1.06 10.2 T 7 -160.8597609 -0.462171E-08 0.314E-04 1.06 33.7 T 8 -160.8597609 -0.617121E-09 0.204E-04 1.06 51.9 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.040 sec * total energy : -158.8819802 Eh change -0.4824344E-04 Eh gradient norm : 0.0019511 Eh/α predicted -0.3624022E-04 ( -24.88%) displ. norm : 0.1744194 α lambda -0.3519594E-04 maximum displ.: 0.0752932 α in ANC's #4, #1, #8, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -160.8603281 -0.160860E+03 0.332E-02 1.06 0.0 T 2 -160.8603264 0.164314E-05 0.381E-02 1.06 1.0 T 3 -160.8603296 -0.316807E-05 0.170E-02 1.06 1.0 T 4 -160.8603292 0.350571E-06 0.129E-02 1.06 1.0 T 5 -160.8603300 -0.768701E-06 0.140E-03 1.06 7.6 T 6 -160.8603300 -0.229467E-07 0.114E-03 1.06 9.3 T 7 -160.8603300 -0.539478E-08 0.336E-04 1.06 31.6 T 8 -160.8603300 -0.106800E-08 0.250E-04 1.06 42.3 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.040 sec * total energy : -158.8820100 Eh change -0.2975985E-04 Eh gradient norm : 0.0019091 Eh/α predicted -0.1783619E-04 ( -40.07%) displ. norm : 0.0978548 α lambda -0.1740638E-04 maximum displ.: 0.0468820 α in ANC's #4, #1, #8, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -160.8596197 -0.160860E+03 0.169E-02 1.06 0.0 T 2 -160.8596196 0.151353E-06 0.184E-02 1.06 1.0 T 3 -160.8596204 -0.784303E-06 0.920E-03 1.06 1.2 T 4 -160.8596203 0.487967E-07 0.615E-03 1.06 1.7 T 5 -160.8596205 -0.184501E-06 0.105E-03 1.06 10.1 T 6 -160.8596205 -0.117646E-07 0.650E-04 1.06 16.3 T 7 -160.8596205 -0.213436E-08 0.190E-04 1.06 55.8 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.040 sec * total energy : -158.8820264 Eh change -0.1640900E-04 Eh gradient norm : 0.0013589 Eh/α predicted -0.8747600E-05 ( -46.69%) displ. norm : 0.1324289 α lambda -0.2801362E-04 maximum displ.: 0.0513912 α in ANC's #4, #1, #28, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -160.8605472 -0.160861E+03 0.237E-02 1.06 0.0 T 2 -160.8605468 0.447354E-06 0.239E-02 1.06 1.0 T 3 -160.8605481 -0.135854E-05 0.156E-02 1.06 1.0 T 4 -160.8605483 -0.223812E-06 0.387E-03 1.06 2.7 T 5 -160.8605487 -0.352717E-06 0.175E-03 1.06 6.1 T 6 -160.8605487 -0.213771E-07 0.533E-04 1.06 19.9 T 7 -160.8605487 -0.218654E-08 0.400E-04 1.06 26.5 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.040 sec * total energy : -158.8820412 Eh change -0.1482921E-04 Eh gradient norm : 0.0023179 Eh/α predicted -0.1411995E-04 ( -4.78%) displ. norm : 0.0349838 α lambda -0.1387675E-04 maximum displ.: 0.0182727 α in ANC's #4, #1, #5, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -160.8600989 -0.160860E+03 0.613E-03 1.06 0.0 T 2 -160.8600989 -0.894818E-07 0.438E-03 1.06 2.4 T 3 -160.8600990 -0.164131E-07 0.420E-03 1.06 2.5 T 4 -160.8600990 -0.165033E-07 0.221E-03 1.06 4.8 T 5 -160.8600990 -0.441379E-07 0.562E-04 1.06 18.9 T 6 -160.8600990 -0.218131E-08 0.170E-04 1.06 62.3 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.040 sec * total energy : -158.8820518 Eh change -0.1056033E-04 Eh gradient norm : 0.0012770 Eh/α predicted -0.6947509E-05 ( -34.21%) displ. norm : 0.1039294 α lambda -0.1807419E-04 maximum displ.: 0.0539476 α in ANC's #4, #1, #5, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -160.8592524 -0.160859E+03 0.175E-02 1.06 0.0 T 2 -160.8592524 0.507274E-07 0.159E-02 1.05 1.0 T 3 -160.8592529 -0.548702E-06 0.117E-02 1.06 1.0 T 4 -160.8592530 -0.111471E-06 0.424E-03 1.06 2.5 T 5 -160.8592533 -0.250778E-06 0.167E-03 1.06 6.4 T 6 -160.8592533 -0.195830E-07 0.494E-04 1.06 21.4 T 7 -160.8592533 -0.290129E-08 0.228E-04 1.06 46.4 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.040 sec * total energy : -158.8820666 Eh change -0.1483549E-04 Eh gradient norm : 0.0017034 Eh/α predicted -0.9081829E-05 ( -38.78%) displ. norm : 0.0796089 α lambda -0.8504503E-05 maximum displ.: 0.0419204 α in ANC's #4, #1, #5, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -160.8593496 -0.160859E+03 0.122E-02 1.05 0.0 T 2 -160.8593496 0.223957E-07 0.893E-03 1.05 1.2 T 3 -160.8593494 0.200903E-06 0.974E-03 1.06 1.1 T 4 -160.8593498 -0.338640E-06 0.141E-03 1.05 7.5 T 5 -160.8593498 -0.424416E-07 0.604E-04 1.05 17.5 T 6 -160.8593498 -0.319818E-08 0.267E-04 1.05 39.7 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.040 sec * total energy : -158.8820779 Eh change -0.1131972E-04 Eh gradient norm : 0.0014832 Eh/α predicted -0.4267842E-05 ( -62.30%) displ. norm : 0.2363971 α lambda -0.2410927E-04 maximum displ.: 0.1218191 α in ANC's #4, #1, #5, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -160.8598493 -0.160860E+03 0.380E-02 1.05 0.0 T 2 -160.8598494 -0.850996E-07 0.270E-02 1.05 1.0 T 3 -160.8598469 0.245744E-05 0.314E-02 1.06 1.0 T 4 -160.8598505 -0.356591E-05 0.388E-03 1.05 2.7 T 5 -160.8598510 -0.464113E-06 0.125E-03 1.05 8.5 T 6 -160.8598510 -0.110521E-07 0.785E-04 1.05 13.5 T 7 -160.8598510 -0.524653E-08 0.491E-04 1.05 21.6 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.040 sec * total energy : -158.8821027 Eh change -0.2472165E-04 Eh gradient norm : 0.0010156 Eh/α predicted -0.1235720E-04 ( -50.01%) displ. norm : 0.2278739 α lambda -0.1472624E-04 maximum displ.: 0.1182856 α in ANC's #4, #1, #2, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -160.8595783 -0.160860E+03 0.359E-02 1.05 0.0 T 2 -160.8595786 -0.346781E-06 0.237E-02 1.05 1.0 T 3 -160.8595753 0.333146E-05 0.307E-02 1.05 1.0 T 4 -160.8595792 -0.388402E-05 0.427E-03 1.05 2.5 T 5 -160.8595795 -0.328946E-06 0.127E-03 1.05 8.3 T 6 -160.8595795 -0.726195E-08 0.707E-04 1.05 15.0 T 7 -160.8595795 -0.258237E-08 0.437E-04 1.05 24.3 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.040 sec * total energy : -158.8821164 Eh change -0.1377730E-04 Eh gradient norm : 0.0011917 Eh/α predicted -0.7533883E-05 ( -45.32%) displ. norm : 0.1590607 α lambda -0.8996887E-05 maximum displ.: 0.0817501 α in ANC's #4, #1, #2, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -160.8596743 -0.160860E+03 0.262E-02 1.05 0.0 T 2 -160.8596743 0.136779E-07 0.192E-02 1.05 1.0 T 3 -160.8596735 0.768706E-06 0.212E-02 1.05 1.0 T 4 -160.8596749 -0.139851E-05 0.490E-03 1.05 2.2 T 5 -160.8596752 -0.237820E-06 0.120E-03 1.05 8.9 T 6 -160.8596752 -0.147236E-07 0.533E-04 1.05 19.9 T 7 -160.8596752 -0.988081E-09 0.349E-04 1.05 30.3 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.040 sec * total energy : -158.8821267 Eh change -0.1025713E-04 Eh gradient norm : 0.0007709 Eh/α predicted -0.4553058E-05 ( -55.61%) displ. norm : 0.1550911 α lambda -0.9731296E-05 maximum displ.: 0.0795640 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -160.8599046 -0.160860E+03 0.266E-02 1.06 0.0 T 2 -160.8599044 0.149458E-06 0.214E-02 1.05 1.0 T 3 -160.8599045 -0.644805E-07 0.201E-02 1.06 1.0 T 4 -160.8599054 -0.881598E-06 0.546E-03 1.06 1.9 T 5 -160.8599057 -0.351632E-06 0.157E-03 1.06 6.7 T 6 -160.8599057 -0.288620E-07 0.577E-04 1.06 18.4 T 7 -160.8599057 -0.104322E-08 0.374E-04 1.06 28.4 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.040 sec * total energy : -158.8821375 Eh change -0.1077213E-04 Eh gradient norm : 0.0005522 Eh/α predicted -0.4921874E-05 ( -54.31%) displ. norm : 0.1437594 α lambda -0.7914608E-05 maximum displ.: 0.0736401 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -160.8597293 -0.160860E+03 0.251E-02 1.06 0.0 T 2 -160.8597293 0.364986E-07 0.202E-02 1.06 1.0 T 3 -160.8597294 -0.156324E-06 0.188E-02 1.06 1.0 T 4 -160.8597301 -0.675387E-06 0.478E-03 1.06 2.2 T 5 -160.8597305 -0.380343E-06 0.169E-03 1.06 6.3 T 6 -160.8597305 -0.297682E-07 0.500E-04 1.06 21.2 T 7 -160.8597305 -0.614136E-09 0.369E-04 1.06 28.7 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.040 sec * total energy : -158.8821453 Eh change -0.7800510E-05 Eh gradient norm : 0.0007628 Eh/α predicted -0.3994635E-05 ( -48.79%) displ. norm : 0.1383403 α lambda 0.1475200E-05 maximum displ.: 0.0708222 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -160.8593652 -0.160859E+03 0.242E-02 1.06 0.0 T 2 -160.8593651 0.222121E-07 0.194E-02 1.06 1.0 T 3 -160.8593653 -0.130502E-06 0.182E-02 1.06 1.0 T 4 -160.8593659 -0.633099E-06 0.456E-03 1.06 2.3 T 5 -160.8593663 -0.356869E-06 0.165E-03 1.06 6.4 T 6 -160.8593663 -0.285597E-07 0.478E-04 1.06 22.2 T 7 -160.8593663 -0.516906E-09 0.357E-04 1.06 29.7 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.040 sec * total energy : -158.8821447 Eh change 0.6101003E-06 Eh gradient norm : 0.0015026 Eh/α predicted 0.7404034E-06 ( 21.36%) displ. norm : 0.0261737 α lambda -0.6323753E-05 maximum displ.: 0.0128191 α in ANC's #5, #4, #8, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -160.8596963 -0.160860E+03 0.584E-03 1.06 0.0 T 2 -160.8596963 -0.252564E-07 0.426E-03 1.06 2.5 T 3 -160.8596962 0.340335E-07 0.476E-03 1.06 2.2 T 4 -160.8596963 -0.568102E-07 0.975E-04 1.06 10.9 T 5 -160.8596963 -0.309156E-07 0.440E-04 1.06 24.1 T SCC iter. ... 0 min, 0.061 sec gradient ... 0 min, 0.040 sec * total energy : -158.8821499 Eh change -0.5255418E-05 Eh gradient norm : 0.0006828 Eh/α predicted -0.3164524E-05 ( -39.79%) displ. norm : 0.0245033 α lambda -0.2473570E-05 maximum displ.: 0.0133227 α in ANC's #5, #4, #12, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -160.8600155 -0.160860E+03 0.485E-03 1.06 0.0 T 2 -160.8600154 0.335800E-07 0.486E-03 1.06 2.2 T 3 -160.8600155 -0.829723E-07 0.315E-03 1.06 3.4 T 4 -160.8600155 -0.453301E-08 0.163E-03 1.06 6.5 T 5 -160.8600155 -0.195289E-07 0.278E-04 1.06 38.1 T 6 -160.8600155 -0.176644E-08 0.144E-04 1.06 73.6 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.040 sec * total energy : -158.8821526 Eh change -0.2636705E-05 Eh gradient norm : 0.0003846 Eh/α predicted -0.1238942E-05 ( -53.01%) displ. norm : 0.0514756 α lambda -0.2874106E-05 maximum displ.: 0.0251869 α in ANC's #2, #1, #5, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 64 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0507568 Eh -31.8504 kcal/mol total RMSD : 1.2202511 a0 0.6457 Å total power (kW/mol): -2.0822167 (step) -12.5020 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 10.659 sec optimizer setup ... 0 min, 0.001 sec ( 0.011%) model hessian ... 0 min, 0.407 sec ( 3.817%) ANC generation ... 0 min, 0.027 sec ( 0.250%) coordinate transformation ... 0 min, 0.004 sec ( 0.037%) single point calculation ... 0 min, 10.060 sec ( 94.379%) optimization log ... 0 min, 0.030 sec ( 0.285%) hessian update ... 0 min, 0.005 sec ( 0.051%) rational function ... 0 min, 0.028 sec ( 0.261%) ================ final structure: ================ 89 xtb: 6.5.1 (b24c23e) N -2.07405680701700 0.81609791910246 5.10049208302045 Mo -3.75985166561955 1.93175254640285 4.92984579945583 N -4.27709510356898 0.88606884910060 6.55791574858205 C -3.57240271573495 0.66560791208240 7.78369127810025 C -2.83226671968648 1.99711702694979 8.02366255075902 N -2.45648791134679 2.66993921481820 6.74644762036136 C -1.03304780417463 2.41578284900261 6.43062407930597 C -0.89400828689700 0.98629315909834 5.90299986632418 C -2.69362646942740 4.12190553931425 6.87654976820660 C -4.17270732785315 4.38221309892589 6.64152264595591 N -4.51412692807584 3.70093614617910 5.39954093424595 H 0.01462820713973 0.88466904830532 5.29913582691629 H -0.85195784400565 0.24431915086150 6.70973586009003 H -0.72419002342464 3.11313701548432 5.64502481365453 H -0.40458108579640 2.58110775074449 7.31100277401565 H -4.80726769194099 3.98387022395317 7.44327902175573 H -4.37953391052933 5.45324725641427 6.54711594571428 H -2.37109840579660 4.48783937899591 7.85613167821850 H -2.12743775982282 4.64670994454260 6.10034995472017 H -2.88275958335133 -0.18110183049944 7.67365821807806 H -4.25122561473141 0.44637566303722 8.61459115845820 H -1.94319820524109 1.83160650867784 8.63665807955931 H -3.50917673619267 2.65509375265455 8.57197816259819 C -6.89023401009663 3.13738619248911 -0.72999626518331 C -6.31982064965435 2.73716744989682 0.58598603563972 O -5.85480322412911 3.53370426797298 1.38458821294005 C -6.32785547883903 1.28464470725162 0.91484518259496 C -7.23352396309307 0.37782749829508 0.35943688012589 C -7.21322855766006 -0.94580220431578 0.75587869221908 C -6.27631573165068 -1.37319545294187 1.68357473534247 F -6.28604925035357 -2.65911454298508 2.04755151194907 C -5.34647546249917 -0.49302053277902 2.24674846578137 C -4.29129602126041 -0.97193322790248 3.17118573593045 O -3.94250964760461 -2.12953759360927 3.26299118797873 N -3.65936689295185 0.03547306731730 3.89898659701282 C -2.47598174398712 -0.23487545156620 4.45599251528015 C -5.40345643869340 0.83869336036288 1.85141484297688 C -8.02343737511506 7.69981414149121 -1.84622041360567 C -8.25469656357930 7.12222562480916 -0.48259693872100 O -9.36371784376958 6.86020243592120 -0.06121413807871 C -7.05178999360079 6.87085547256121 0.36290978584045 C -5.75849084114288 6.74942632015917 -0.14547786351073 C -4.70467612783636 6.46651708791264 0.70340106198184 C -4.93990627905429 6.30407475215953 2.05718221228770 F -3.87806992057886 6.01378026065120 2.85072620521440 C -6.20886005885537 6.45020803830411 2.60446002104286 C -6.57496896809625 6.31097048979635 4.05196215701865 O -7.51789643285188 6.93426421270974 4.50440768556111 N -5.81067675303826 5.51828622585464 4.84551336171237 C -5.31895434565104 4.36246162591297 4.57218073600490 C -7.25102056120467 6.73516340005257 1.73144242733580 C -11.25587069693807 4.34682983385453 1.24287718845696 C -10.14190309227978 3.37314428950909 1.43417859224803 O -9.75464887623988 2.63775552590358 0.54542105931686 C -9.46060778465180 3.34382129339588 2.76369191605895 C -9.57637126683079 4.36615252073111 3.70509268328307 C -8.87774808087750 4.30199812349299 4.89796456340981 C -8.03101390589958 3.23411078326121 5.12706607835962 F -7.34004910610991 3.18051606987166 6.28578030956202 C -7.89700832772173 2.18863648877226 4.21161538886129 C -7.08401511695654 0.98885681277657 4.54542121687595 O -7.48151109488078 -0.14307078943482 4.36778701557578 N -5.85781385368420 1.25870518362322 5.14830674517907 C -5.50383677379433 0.59700102220710 6.24444921617858 C -8.64817591504188 2.24881150118659 3.04649395232456 H -7.97461389801118 3.03336463492562 -0.67386624563839 H -6.64701614627798 4.17494287881820 -0.93902239684780 H -6.53049649576161 2.48797091555444 -1.52301399734031 H -7.97757946274308 0.71245229648420 -0.34514761328631 H -7.91699212345492 -1.65990130923655 0.35814754525992 H -1.96873911052897 -1.19685211429469 4.36641474707562 H -4.69641258860278 1.55745486030188 2.25776977619379 H -7.35397840386346 8.55410958977751 -1.78870371886619 H -7.56945704302607 6.94753792769773 -2.48865800037043 H -8.97377875971087 7.99981604327492 -2.28044582063090 H -5.56739726580213 6.85856136537514 -1.20081897264051 H -3.69912938625634 6.36097774591871 0.32726318432909 H -5.57858030813547 3.80984067463868 3.65194174925547 H -8.24436270944692 6.85488591318280 2.13788749759747 H -11.83976485960990 4.06570545803206 0.36980466017257 H -10.81836383731582 5.32828658029905 1.04896722129113 H -11.89322591072068 4.41131144627005 2.11866139082365 H -10.20112493434149 5.22298402122296 3.51410728868745 H -8.96039357299920 5.08557936223019 5.63415954554755 H -6.18435423195320 -0.04895069172790 6.80290873594781 H -8.59440132567109 1.43491084147541 2.33996015358822 N -2.82700581871759 2.90888837056661 3.57191317800989 H -2.88775162741998 3.90846387864977 3.36469149217987 H -2.13961775777529 2.54293890148614 2.90565217520520 Bond Distances (Angstroems) --------------------------- N1-Mo2=2.0287 N1-C8=1.4372 N1-C36=1.2967 Mo2-N1=2.0287 Mo2-N3=2.0029 Mo2-N6=2.3545 Mo2-N11=1.9798 Mo2-N35=2.1607 Mo2-C36=2.5626 Mo2-N63=2.2141 Mo2-C64=2.5595 Mo2-N87=1.9155 N3-Mo2=2.0029 N3-C4=1.4310 N3-C64=1.2987 C4-N3=1.4310 C4-C5=1.5422 C4-H20=1.0976 C4-H21=1.0951 C5-C4=1.5422 C5-N6=1.4917 C5-H22=1.0925 C5-H23=1.0917 N6-Mo2=2.3545 N6-C5=1.4917 N6-C7=1.4800 N6-C9=1.4769 C7-N6=1.4800 C7-C8=1.5301 C7-H14=1.0949 C7-H15=1.0942 C8-N1=1.4372 C8-C7=1.5301 C8-H12=1.0957 C8-H13=1.0969 C9-N6=1.4769 C9-C10=1.5201 C9-H18=1.0943 C9-H19=1.0947 C10-C9=1.5201 C10-N11=1.4571 C10-H16=1.0973 C10-H17=1.0949 N11-Mo2=1.9798 N11-C10=1.4571 N11-C50=1.3304 H12-C8=1.0957 H13-C8=1.0969 H14-C7=1.0949 H15-C7=1.0942 H16-C10=1.0973 H17-C10=1.0949 H18-C9=1.0943 H19-C9=1.0947 H20-C4=1.0976 H21-C4=1.0951 H22-C5=1.0925 H23-C5=1.0917 C24-C25=1.4891 C24-H66=1.0908 C24-H67=1.0860 C24-H68=1.0863 C25-C24=1.4891 C25-O26=1.2200 C25-C27=1.4893 O26-C25=1.2200 C27-C25=1.4893 C27-C28=1.3968 C27-C37=1.3894 C28-C27=1.3968 C28-C29=1.3819 C28-H69=1.0780 C29-C28=1.3819 C29-C30=1.3860 C29-H70=1.0786 C30-C29=1.3860 C30-F31=1.3365 C30-C32=1.3987 F31-C30=1.3365 C32-C30=1.3987 C32-C33=1.4823 C32-C37=1.3903 C33-C32=1.4823 C33-O34=1.2125 C33-N35=1.3942 O34-C33=1.2125 N35-Mo2=2.1607 N35-C33=1.3942 N35-C36=1.3356 C36-N1=1.2967 C36-Mo2=2.5626 C36-N35=1.3356 C36-H71=1.0912 C37-C27=1.3894 C37-C32=1.3903 C37-H72=1.0870 C38-C39=1.4989 C38-H73=1.0869 C38-H74=1.0885 C38-H75=1.0871 C39-C38=1.4989 C39-O40=1.2150 C39-C41=1.4917 O40-C39=1.2150 C41-C39=1.4917 C41-C42=1.3949 C41-C51=1.3896 C42-C41=1.3949 C42-C43=1.3824 C42-H76=1.0780 C43-C42=1.3824 C43-C44=1.3836 C43-H77=1.0788 C44-C43=1.3836 C44-F45=1.3570 C44-C46=1.3896 F45-C44=1.3570 C46-C44=1.3896 C46-C47=1.4996 C46-C51=1.3890 C47-C46=1.4996 C47-O48=1.2175 C47-N49=1.3573 O48-C47=1.2175 N49-C47=1.3573 N49-C50=1.2855 C50-N11=1.3304 C50-N49=1.2855 C50-H78=1.1044 C51-C41=1.3896 C51-C46=1.3890 C51-H79=1.0799 C52-C53=1.4918 C52-H80=1.0873 C52-H81=1.0919 C52-H82=1.0851 C53-C52=1.4918 C53-O54=1.2168 C53-C55=1.4942 O54-C53=1.2168 C55-C53=1.4942 C55-C56=1.3946 C55-C65=1.3925 C56-C55=1.3946 C56-C57=1.3839 C56-H83=1.0775 C57-C56=1.3839 C57-C58=1.3820 C57-H84=1.0783 C58-C57=1.3820 C58-F59=1.3502 C58-C60=1.3961 F59-C58=1.3502 C60-C58=1.3961 C60-C61=1.4872 C60-C65=1.3876 C61-C60=1.4872 C61-O62=1.2128 C61-N63=1.3928 O62-C61=1.2128 N63-Mo2=2.2141 N63-C61=1.3928 N63-C64=1.3284 C64-Mo2=2.5595 C64-N3=1.2987 C64-N63=1.3284 C64-H85=1.0919 C65-C55=1.3925 C65-C60=1.3876 C65-H86=1.0791 H66-C24=1.0908 H67-C24=1.0860 H68-C24=1.0863 H69-C28=1.0780 H70-C29=1.0786 H71-C36=1.0912 H72-C37=1.0870 H73-C38=1.0869 H74-C38=1.0885 H75-C38=1.0871 H76-C42=1.0780 H77-C43=1.0788 H78-C50=1.1044 H79-C51=1.0799 H80-C52=1.0873 H81-C52=1.0919 H82-C52=1.0851 H83-C56=1.0775 H84-C57=1.0783 H85-C64=1.0919 H86-C65=1.0791 N87-Mo2=1.9155 N87-H88=1.0226 N87-H89=1.0249 H88-N87=1.0226 H89-N87=1.0249 C H Rav=1.0889 sigma=0.0071 Rmin=1.0775 Rmax=1.1044 33 C C Rav=1.4342 sigma=0.0562 Rmin=1.3819 Rmax=1.5422 30 N H Rav=1.0237 sigma=0.0011 Rmin=1.0226 Rmax=1.0249 2 N C Rav=1.3862 sigma=0.0700 Rmin=1.2855 Rmax=1.4917 15 O C Rav=1.2158 sigma=0.0027 Rmin=1.2125 Rmax=1.2200 6 F C Rav=1.3479 sigma=0.0085 Rmin=1.3365 Rmax=1.3570 3 Mo C Rav=2.5611 sigma=0.0016 Rmin=2.5595 Rmax=2.5626 2 Mo N Rav=2.0937 sigma=0.1435 Rmin=1.9155 Rmax=2.3545 7 selected bond angles (degree) -------------------- C8-N1-Mo2=131.62 C36-N1-Mo2= 98.42 C36-N1-C8=128.90 N3-Mo2-N1= 81.90 N6-Mo2-N1= 69.36 N6-Mo2-N3= 71.31 N11-Mo2-N1=142.00 N11-Mo2-N3=100.10 N11-Mo2-N6= 75.39 N35-Mo2-N1= 61.24 N35-Mo2-N3= 86.65 N35-Mo2-N6=128.13 N35-Mo2-N11=156.23 C36-Mo2-N1= 30.04 C36-Mo2-N3= 80.69 C36-Mo2-N6= 97.49 C36-Mo2-N11=172.00 C36-Mo2-N35= 31.40 N63-Mo2-N1=127.73 N63-Mo2-N3= 61.08 N63-Mo2-N6=122.94 N63-Mo2-N11= 83.53 N63-Mo2-N35= 79.88 N63-Mo2-C36=103.65 C64-Mo2-N1=103.66 C64-Mo2-N3= 30.04 C64-Mo2-N6= 98.30 C64-Mo2-N11= 94.85 C64-Mo2-N35= 79.58 C64-Mo2-C36= 89.74 C64-Mo2-N63= 31.26 N87-Mo2-N1= 86.30 N87-Mo2-N3=165.55 N87-Mo2-N6= 96.74 N87-Mo2-N11= 84.14 N87-Mo2-N35= 94.98 N87-Mo2-C36= 93.22 N87-Mo2-N63=133.35 N87-Mo2-C64=164.15 C4-N3-Mo2=130.51 C64-N3-Mo2= 99.44 C64-N3-C4=129.61 C5-C4-N3=103.69 H20-C4-N3=110.02 H20-C4-C5=112.34 H21-C4-N3=112.06 H21-C4-C5=110.63 H21-C4-H20=108.13 N6-C5-C4=112.15 H22-C5-C4=110.31 H22-C5-N6=110.10 H23-C5-C4=107.51 H23-C5-N6=108.32 H23-C5-H22=108.31 C5-N6-Mo2=112.32 C7-N6-Mo2=108.30 C7-N6-C5=110.34 C9-N6-Mo2=106.70 C9-N6-C5=109.12 C9-N6-C7=110.00 C8-C7-N6=108.75 H14-C7-N6=108.36 H14-C7-C8=108.78 H15-C7-N6=110.78 H15-C7-C8=111.49 H15-C7-H14=108.60 C7-C8-N1=103.21 H12-C8-N1=111.23 H12-C8-C7=110.61 H13-C8-N1=111.23 H13-C8-C7=112.45 H13-C8-H12=108.11 C10-C9-N6=108.12 H18-C9-N6=111.12 H18-C9-C10=111.59 H19-C9-N6=109.01 H19-C9-C10=108.15 H19-C9-H18=108.78 N11-C10-C9=106.24 H16-C10-C9=112.80 H16-C10-N11=108.51 H17-C10-C9=111.39 H17-C10-N11=109.85 H17-C10-H16=107.99 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=276.71 N3-Mo2-N1-C36= 85.40 N6-Mo2-N1-C8=349.71 N6-Mo2-N1-C36=158.40 N11-Mo2-N1-C8= 12.76 N11-Mo2-N1-C36=181.45 N35-Mo2-N1-C8=186.09 N35-Mo2-N1-C36=354.78 C36-Mo2-N1-C8=191.31 N63-Mo2-N1-C8=233.40 N63-Mo2-N1-C36= 42.09 C64-Mo2-N1-C8=255.85 C64-Mo2-N1-C36= 64.55 N87-Mo2-N1-C8= 88.34 N87-Mo2-N1-C36=257.03 C4-N3-Mo2-N1= 50.93 C4-N3-Mo2-N6=340.05 C4-N3-Mo2-N11=269.37 C4-N3-Mo2-N35=112.34 C4-N3-Mo2-C36= 81.30 C4-N3-Mo2-N63=192.63 C4-N3-Mo2-C64=187.21 C4-N3-Mo2-N87= 15.35 C64-N3-Mo2-N1=223.71 C64-N3-Mo2-N6=152.84 C64-N3-Mo2-N11= 82.16 C64-N3-Mo2-N35=285.13 C64-N3-Mo2-C36=254.09 C64-N3-Mo2-N63= 5.41 C64-N3-Mo2-N87=188.14 C5-C4-N3-Mo2= 35.43 C5-C4-N3-C64=224.68 H20-C4-N3-Mo2=275.09 H20-C4-N3-C64=104.34 H21-C4-N3-Mo2=154.76 H21-C4-N3-C64=344.01 N6-C5-C4-N3=328.60 N6-C5-C4-H20= 87.36 N6-C5-C4-H21=208.29 H22-C5-C4-N3=205.48 H22-C5-C4-H20=324.24 H22-C5-C4-H21= 85.17 H23-C5-C4-N3= 87.58 H23-C5-C4-H20=206.33 H23-C5-C4-H21=327.27 C5-N6-Mo2-N1=268.47 C5-N6-Mo2-N3=356.67 C5-N6-Mo2-N11=102.90 C5-N6-Mo2-N35=286.78 C5-N6-Mo2-C36=279.18 C5-N6-Mo2-N63= 30.82 C5-N6-Mo2-C64= 10.01 C5-N6-Mo2-N87=185.01 C7-N6-Mo2-N1= 30.57 C7-N6-Mo2-N3=118.76 C7-N6-Mo2-N11=224.99 C7-N6-Mo2-N35= 48.88 C7-N6-Mo2-C36= 41.28 C7-N6-Mo2-N63=152.92 C7-N6-Mo2-C64=132.11 C7-N6-Mo2-N87=307.11 C9-N6-Mo2-N1=148.95 C9-N6-Mo2-N3=237.14 C9-N6-Mo2-N11=343.37 C9-N6-Mo2-N35=167.26 C9-N6-Mo2-C36=159.66 C9-N6-Mo2-N63=271.30 C9-N6-Mo2-C64=250.49 C9-N6-Mo2-N87= 65.49 Mo2-N6-C5-C4= 21.05 Mo2-N6-C5-H22=144.29 Mo2-N6-C5-H23=262.55 C7-N6-C5-C4=260.12 C7-N6-C5-H22= 23.35 C7-N6-C5-H23=141.62 C9-N6-C5-C4=139.15 C9-N6-C5-H22=262.38 C9-N6-C5-H23= 20.65 C8-C7-N6-Mo2=312.69 C8-C7-N6-C5= 75.99 C8-C7-N6-C9=196.43 H14-C7-N6-Mo2= 70.78 H14-C7-N6-C5=194.08 H14-C7-N6-C9=314.53 H15-C7-N6-Mo2=189.82 H15-C7-N6-C5=313.13 H15-C7-N6-C9= 73.57 C7-C8-N1-Mo2=348.06 C7-C8-N1-C36=182.50 H12-C8-N1-Mo2=229.43 H12-C8-N1-C36= 63.87 H13-C8-N1-Mo2=108.86 H13-C8-N1-C36=303.29 N1-C8-C7-N6= 38.28 N1-C8-C7-H14=280.45 N1-C8-C7-H15=160.71 H12-C8-C7-N6=157.34 H12-C8-C7-H14= 39.52 H12-C8-C7-H15=279.77 H13-C8-C7-N6=278.32 H13-C8-C7-H14=160.49 H13-C8-C7-H15= 40.75 C10-C9-N6-Mo2= 40.37 C10-C9-N6-C5=278.80 C10-C9-N6-C7=157.63 H18-C9-N6-Mo2=163.15 H18-C9-N6-C5= 41.57 H18-C9-N6-C7=280.40 H19-C9-N6-Mo2=283.02 H19-C9-N6-C5=161.45 H19-C9-N6-C7= 40.28 N11-C10-C9-N6=309.80 N11-C10-C9-H18=187.31 N11-C10-C9-H19= 67.70 H16-C10-C9-N6= 68.57 H16-C10-C9-H18=306.08 H16-C10-C9-H19=186.47 H17-C10-C9-N6=190.20 H17-C10-C9-H18= 67.71 H17-C10-C9-H19=308.10 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 257 : : # atomic orbitals 256 : : # shells 144 : : # electrons 281 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -160.8600155 -0.160860E+03 0.741E-05 1.06 0.0 T 2 -160.8600155 0.387104E-10 0.114E-04 1.06 92.7 T 3 -160.8600155 -0.690079E-10 0.306E-05 1.06 346.7 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8687000 -23.6385 ... ... ... ... 135 2.0000 -0.4449614 -12.1080 136 2.0000 -0.4434415 -12.0667 137 2.0000 -0.4386984 -11.9376 138 2.0000 -0.4282473 -11.6532 139 2.0000 -0.4258256 -11.5873 140 2.0000 -0.4145157 -11.2795 141 1.0000 -0.3841772 -10.4540 (HOMO) 142 -0.3453307 -9.3969 (LUMO) 143 -0.3334495 -9.0736 144 -0.3314332 -9.0188 145 -0.3232064 -8.7949 146 -0.3166138 -8.6155 ... ... ... 256 1.5150038 41.2254 ------------------------------------------------------------- HL-Gap 0.0388465 Eh 1.0571 eV Fermi-level -0.3820502 Eh -10.3961 eV SCC (total) 0 d, 0 h, 0 min, 0.096 sec SCC setup ... 0 min, 0.005 sec ( 5.150%) Dispersion ... 0 min, 0.002 sec ( 2.143%) classical contributions ... 0 min, 0.000 sec ( 0.187%) integral evaluation ... 0 min, 0.011 sec ( 10.979%) iterations ... 0 min, 0.037 sec ( 38.576%) molecular gradient ... 0 min, 0.040 sec ( 41.590%) printout ... 0 min, 0.001 sec ( 1.319%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -158.882152553122 Eh :: :: total w/o Gsasa/hb -158.847773357721 Eh :: :: gradient norm 0.000384885439 Eh/a0 :: :: HOMO-LUMO gap 1.057066982189 eV :: ::.................................................:: :: SCC energy -160.860015532520 Eh :: :: -> isotropic ES 0.373200872676 Eh :: :: -> anisotropic ES -0.027663854055 Eh :: :: -> anisotropic XC 0.048437441089 Eh :: :: -> dispersion -0.145057721324 Eh :: :: -> Gsolv -0.109389630831 Eh :: :: -> Gelec -0.075010435431 Eh :: :: -> Gsasa -0.038903075273 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.968797146830 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000001 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00038 estimated CPU time 48.54 min estimated wall time 4.05 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 -0.00 0.00 eigval : 16.33 20.87 23.45 30.29 35.01 36.18 eigval : 43.36 48.24 56.32 59.53 61.43 66.68 eigval : 71.32 74.00 81.47 90.32 94.17 98.54 eigval : 101.49 102.39 110.60 114.15 122.23 123.20 eigval : 125.94 129.02 137.77 140.29 143.06 154.92 eigval : 156.72 179.21 186.83 194.23 195.97 203.66 eigval : 210.25 216.73 220.02 223.91 230.53 232.87 eigval : 241.40 247.06 255.60 265.43 272.46 279.56 eigval : 283.73 285.79 304.42 309.79 312.73 319.93 eigval : 320.86 323.31 325.60 329.74 349.43 352.99 eigval : 362.47 378.61 384.56 398.36 405.52 419.05 eigval : 425.34 427.48 439.33 443.58 450.02 455.87 eigval : 460.56 470.76 475.54 481.33 484.10 485.98 eigval : 503.26 506.43 532.28 554.65 555.48 556.43 eigval : 558.47 564.32 570.87 574.02 585.31 592.22 eigval : 601.33 605.41 617.32 621.13 643.41 643.71 eigval : 663.68 673.42 678.12 682.42 697.64 700.52 eigval : 716.48 728.33 728.78 737.37 741.58 769.69 eigval : 783.70 793.24 812.60 820.94 832.20 832.82 eigval : 834.98 835.50 841.79 857.90 864.55 868.74 eigval : 877.01 892.80 893.33 900.41 907.20 912.65 eigval : 916.27 919.62 920.16 936.12 969.47 975.36 eigval : 978.93 979.41 983.22 997.01 1003.84 1009.31 eigval : 1027.91 1034.55 1040.36 1053.72 1057.26 1064.55 eigval : 1072.14 1084.02 1099.33 1100.52 1102.57 1104.03 eigval : 1107.14 1116.34 1121.23 1130.56 1142.04 1143.37 eigval : 1146.09 1155.28 1167.63 1176.23 1178.50 1179.01 eigval : 1183.89 1189.29 1196.14 1200.59 1207.67 1213.47 eigval : 1216.61 1221.88 1224.26 1225.37 1251.27 1260.38 eigval : 1263.84 1272.35 1274.92 1279.78 1283.50 1285.39 eigval : 1300.19 1323.50 1327.65 1329.29 1337.17 1351.60 eigval : 1351.87 1358.19 1358.82 1372.60 1385.94 1395.16 eigval : 1397.70 1399.23 1407.02 1425.10 1429.76 1432.09 eigval : 1432.58 1432.89 1433.96 1442.50 1445.14 1445.41 eigval : 1451.49 1453.15 1455.52 1457.56 1460.04 1462.73 eigval : 1553.75 1560.63 1562.16 1568.78 1569.28 1573.75 eigval : 1574.65 1576.71 1583.15 1593.22 1665.65 1673.73 eigval : 1677.57 1683.20 1693.72 1699.44 2789.99 2904.18 eigval : 2909.00 2913.76 2933.71 2937.26 2945.32 2946.08 eigval : 2949.57 2953.93 2956.43 2958.07 2961.88 2974.11 eigval : 2991.33 2991.80 2997.12 3000.61 3019.35 3039.97 eigval : 3044.39 3052.28 3055.11 3061.54 3063.93 3099.15 eigval : 3103.39 3107.29 3110.74 3113.88 3114.76 3120.96 eigval : 3123.71 3270.22 3308.35 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8687002 -23.6385 ... ... ... ... 129 2.0000 -0.4580332 -12.4637 130 2.0000 -0.4565726 -12.4240 131 2.0000 -0.4558127 -12.4033 132 2.0000 -0.4552092 -12.3869 133 2.0000 -0.4524896 -12.3129 134 2.0000 -0.4492628 -12.2251 135 2.0000 -0.4449614 -12.1080 136 2.0000 -0.4434414 -12.0667 137 2.0000 -0.4386982 -11.9376 138 2.0000 -0.4282473 -11.6532 139 2.0000 -0.4258255 -11.5873 140 2.0000 -0.4145156 -11.2795 141 1.0000 -0.3841772 -10.4540 (HOMO) 142 -0.3453307 -9.3969 (LUMO) 143 -0.3334495 -9.0736 144 -0.3314332 -9.0188 145 -0.3232062 -8.7949 146 -0.3166139 -8.6155 147 -0.3140880 -8.5468 148 -0.3041264 -8.2757 149 -0.2987443 -8.1292 150 -0.2910362 -7.9195 151 -0.2839018 -7.7254 152 -0.2725879 -7.4175 ... ... ... 256 1.5150039 41.2254 ------------------------------------------------------------- HL-Gap 0.0388465 Eh 1.0571 eV Fermi-level -0.3820502 Eh -10.3961 eV # Z covCN q C6AA α(0) 1 7 N 2.769 -0.189 25.098 7.441 2 42 Mo 7.269 0.602 357.685 38.898 3 7 N 2.758 -0.239 26.245 7.609 4 6 C 3.763 0.004 20.556 6.463 5 6 C 3.774 -0.045 21.412 6.593 6 7 N 3.445 -0.095 23.083 7.136 7 6 C 3.789 -0.037 21.242 6.564 8 6 C 3.757 -0.010 20.802 6.503 9 6 C 3.792 -0.033 21.179 6.554 10 6 C 3.827 -0.022 20.940 6.511 11 7 N 2.688 -0.204 25.434 7.490 12 1 H 0.924 0.123 1.592 1.973 13 1 H 0.924 0.113 1.667 2.019 14 1 H 0.924 0.113 1.670 2.021 15 1 H 0.924 0.132 1.518 1.927 16 1 H 0.924 0.106 1.729 2.056 17 1 H 0.924 0.115 1.658 2.014 18 1 H 0.924 0.128 1.553 1.949 19 1 H 0.924 0.111 1.690 2.033 20 1 H 0.924 0.098 1.802 2.099 21 1 H 0.924 0.103 1.754 2.071 22 1 H 0.924 0.132 1.523 1.930 23 1 H 0.924 0.118 1.630 1.996 24 6 C 3.755 -0.157 23.591 6.926 25 6 C 2.820 0.245 22.903 7.841 26 8 O 0.858 -0.423 22.154 6.311 27 6 C 2.968 -0.012 28.313 8.728 28 6 C 2.922 -0.014 28.363 8.734 29 6 C 2.915 -0.038 28.952 8.823 30 6 C 2.786 0.194 23.850 7.999 31 9 F 0.787 -0.197 11.202 3.953 32 6 C 2.967 -0.031 28.764 8.797 33 6 C 2.784 0.307 21.790 7.646 34 8 O 0.858 -0.396 21.592 6.230 35 7 N 2.736 -0.242 26.312 7.618 36 6 C 3.378 0.136 21.985 7.309 37 6 C 2.933 -0.024 28.600 8.770 38 6 C 3.754 -0.149 23.436 6.903 39 6 C 2.819 0.243 22.945 7.849 40 8 O 0.858 -0.396 21.606 6.232 41 6 C 2.967 -0.012 28.307 8.727 42 6 C 2.924 -0.022 28.547 8.762 43 6 C 2.916 -0.041 29.027 8.835 44 6 C 2.787 0.176 24.202 8.058 45 9 F 0.786 -0.236 11.615 4.026 46 6 C 2.965 -0.037 28.920 8.821 47 6 C 2.774 0.292 22.050 7.691 48 8 O 0.860 -0.423 22.148 6.310 49 7 N 1.837 -0.258 27.550 7.778 50 6 C 2.933 0.160 24.550 8.126 51 6 C 2.942 -0.012 28.310 8.726 52 6 C 3.754 -0.153 23.523 6.916 53 6 C 2.818 0.243 22.930 7.846 54 8 O 0.858 -0.401 21.705 6.246 55 6 C 2.967 -0.011 28.293 8.725 56 6 C 2.924 -0.017 28.444 8.746 57 6 C 2.914 -0.040 28.985 8.828 58 6 C 2.788 0.173 24.272 8.070 59 9 F 0.787 -0.209 11.327 3.975 60 6 C 2.968 -0.038 28.952 8.826 61 6 C 2.780 0.307 21.785 7.645 62 8 O 0.858 -0.403 21.735 6.251 63 7 N 2.706 -0.237 26.203 7.603 64 6 C 3.378 0.153 21.685 7.259 65 6 C 2.933 -0.015 28.391 8.738 66 1 H 0.924 0.119 1.620 1.990 67 1 H 0.925 0.079 1.993 2.208 68 1 H 0.925 0.097 1.810 2.104 69 1 H 0.926 0.109 1.704 2.041 70 1 H 0.926 0.097 1.811 2.104 71 1 H 0.924 0.102 1.768 2.079 72 1 H 0.925 0.090 1.883 2.146 73 1 H 0.925 0.086 1.921 2.168 74 1 H 0.925 0.095 1.828 2.115 75 1 H 0.925 0.079 1.992 2.207 76 1 H 0.926 0.089 1.891 2.150 77 1 H 0.926 0.084 1.940 2.178 78 1 H 0.923 0.058 2.226 2.333 79 1 H 0.926 0.078 2.002 2.212 80 1 H 0.925 0.083 1.944 2.180 81 1 H 0.924 0.117 1.640 2.003 82 1 H 0.925 0.084 1.941 2.179 83 1 H 0.926 0.097 1.810 2.104 84 1 H 0.926 0.102 1.767 2.079 85 1 H 0.924 0.074 2.038 2.232 86 1 H 0.926 0.075 2.031 2.229 87 7 N 2.574 -0.390 30.114 8.150 88 1 H 0.861 0.200 1.107 1.648 89 1 H 0.861 0.187 1.172 1.696 Mol. C6AA /au·bohr⁶ : 104219.483956 Mol. C8AA /au·bohr⁸ : 2832726.119712 Mol. α(0) /au : 506.590406 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 3.493 -- 36 C 1.483 8 C 0.980 2 Mo 0.733 35 N 0.133 2 42 Mo 6.438 -- 87 N 1.294 11 N 0.865 1 N 0.733 3 N 0.648 35 N 0.614 6 N 0.559 63 N 0.553 3 7 N 3.435 -- 64 C 1.453 4 C 0.989 2 Mo 0.648 63 N 0.147 4 6 C 3.956 -- 3 N 0.989 5 C 0.977 21 H 0.953 20 H 0.936 5 6 C 3.937 -- 4 C 0.977 6 N 0.956 23 H 0.954 22 H 0.950 6 7 N 3.571 -- 7 C 0.961 9 C 0.959 5 C 0.956 2 Mo 0.559 7 6 C 3.942 -- 8 C 0.990 6 N 0.961 15 H 0.949 14 H 0.943 8 6 C 3.948 -- 7 C 0.990 1 N 0.980 12 H 0.939 13 H 0.938 9 6 C 3.943 -- 10 C 0.995 6 N 0.959 18 H 0.950 19 H 0.944 10 6 C 3.955 -- 9 C 0.995 11 N 0.972 17 H 0.947 16 H 0.931 11 7 N 3.434 -- 50 C 1.329 10 C 0.972 2 Mo 0.865 49 N 0.108 12 1 H 0.982 -- 8 C 0.939 13 1 H 0.986 -- 8 C 0.938 14 1 H 0.986 -- 7 C 0.943 15 1 H 0.981 -- 7 C 0.949 16 1 H 0.982 -- 10 C 0.931 17 1 H 0.986 -- 10 C 0.947 18 1 H 0.982 -- 9 C 0.950 19 1 H 0.987 -- 9 C 0.944 20 1 H 0.986 -- 4 C 0.936 21 1 H 0.986 -- 4 C 0.953 22 1 H 0.982 -- 5 C 0.950 23 1 H 0.986 -- 5 C 0.954 24 6 C 3.985 -- 25 C 1.037 67 H 0.976 68 H 0.956 66 H 0.917 25 6 C 3.910 -- 26 O 1.768 24 C 1.037 27 C 1.014 26 8 O 2.023 -- 25 C 1.768 27 6 C 3.986 -- 37 C 1.406 28 C 1.362 25 C 1.014 28 6 C 3.973 -- 29 C 1.457 27 C 1.362 69 H 0.956 29 6 C 3.982 -- 28 C 1.457 30 C 1.389 70 H 0.960 30 6 C 3.886 -- 29 C 1.389 32 C 1.329 31 F 0.989 31 9 F 1.132 -- 30 C 0.989 32 6 C 3.985 -- 37 C 1.389 30 C 1.329 33 C 1.009 33 6 C 3.942 -- 34 O 1.725 35 N 1.089 32 C 1.009 34 8 O 2.048 -- 33 C 1.725 35 N 0.110 35 7 N 3.421 -- 36 C 1.307 33 C 1.089 2 Mo 0.614 1 N 0.133 34 O 0.110 36 6 C 3.885 -- 1 N 1.483 35 N 1.307 71 H 0.917 37 6 C 3.986 -- 27 C 1.406 32 C 1.389 72 H 0.906 38 6 C 3.989 -- 39 C 1.020 75 H 0.979 73 H 0.960 74 H 0.943 39 6 C 3.915 -- 40 O 1.801 38 C 1.020 41 C 1.012 40 8 O 2.041 -- 39 C 1.801 41 6 C 3.986 -- 51 C 1.399 42 C 1.377 39 C 1.012 42 6 C 3.983 -- 43 C 1.452 41 C 1.377 76 H 0.961 43 6 C 3.985 -- 42 C 1.452 44 C 1.397 77 H 0.962 51 C 0.102 44 6 C 3.880 -- 43 C 1.397 46 C 1.357 45 F 0.945 45 9 F 1.079 -- 44 C 0.945 46 6 C 3.976 -- 51 C 1.397 44 C 1.357 47 C 0.973 47 6 C 3.941 -- 48 O 1.695 49 N 1.189 46 C 0.973 48 8 O 1.998 -- 47 C 1.695 49 N 0.127 49 7 N 3.130 -- 50 C 1.555 47 C 1.189 48 O 0.127 11 N 0.108 50 6 C 3.950 -- 49 N 1.555 11 N 1.329 78 H 0.871 51 6 C 3.980 -- 41 C 1.399 46 C 1.397 79 H 0.960 43 C 0.102 52 6 C 3.987 -- 53 C 1.034 80 H 0.975 82 H 0.965 81 H 0.922 53 6 C 3.915 -- 54 O 1.784 52 C 1.034 55 C 1.009 54 8 O 2.032 -- 53 C 1.784 55 6 C 3.986 -- 65 C 1.397 56 C 1.383 53 C 1.009 56 6 C 3.979 -- 57 C 1.443 55 C 1.383 83 H 0.959 57 6 C 3.982 -- 56 C 1.443 58 C 1.403 84 H 0.957 65 C 0.102 58 6 C 3.887 -- 57 C 1.403 60 C 1.333 59 F 0.962 59 9 F 1.114 -- 58 C 0.962 60 6 C 3.984 -- 65 C 1.403 58 C 1.333 61 C 0.991 61 6 C 3.932 -- 62 O 1.738 63 N 1.082 60 C 0.991 62 8 O 2.035 -- 61 C 1.738 63 N 0.101 63 7 N 3.388 -- 64 C 1.343 61 C 1.082 2 Mo 0.553 3 N 0.147 62 O 0.101 64 6 C 3.894 -- 3 N 1.453 63 N 1.343 85 H 0.921 65 6 C 3.981 -- 60 C 1.403 55 C 1.397 86 H 0.958 57 C 0.102 66 1 H 0.985 -- 24 C 0.917 67 1 H 0.993 -- 24 C 0.976 68 1 H 0.990 -- 24 C 0.956 69 1 H 0.987 -- 28 C 0.956 70 1 H 0.989 -- 29 C 0.960 71 1 H 0.988 -- 36 C 0.917 72 1 H 0.991 -- 37 C 0.906 73 1 H 0.993 -- 38 C 0.960 74 1 H 0.991 -- 38 C 0.943 75 1 H 0.993 -- 38 C 0.979 76 1 H 0.992 -- 42 C 0.961 77 1 H 0.992 -- 43 C 0.962 78 1 H 0.995 -- 50 C 0.871 79 1 H 0.994 -- 51 C 0.960 80 1 H 0.993 -- 52 C 0.975 81 1 H 0.985 -- 52 C 0.922 82 1 H 0.993 -- 52 C 0.965 83 1 H 0.990 -- 56 C 0.959 84 1 H 0.988 -- 57 C 0.957 85 1 H 0.991 -- 64 C 0.921 86 1 H 0.994 -- 65 C 0.958 87 7 N 3.332 -- 2 Mo 1.294 89 H 0.916 88 H 0.908 88 1 H 0.950 -- 87 N 0.908 89 1 H 0.960 -- 87 N 0.916 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -3.701 6.443 9.828 full: -3.954 5.682 9.482 29.839 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -64.810 -57.486 -82.089 -11.557 53.100 146.899 q+dip: -56.472 -48.199 -86.353 -18.227 35.048 142.825 full: -56.027 -45.756 -85.688 -21.995 35.378 141.716 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 828.6694719 center of mass at/Å : -5.6906667 2.7978255 3.4989747 moments of inertia/u·Å² : 0.6221608E+04 0.1064767E+05 0.1274541E+05 rotational constants/cm⁻¹ : 0.2709530E-02 0.1583223E-02 0.1322644E-02 * 83 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 2.0287214 2 42 Mo 3 7 N 2.0028998 3 7 N 4 6 C 1.4309858 4 6 C 5 6 C 1.5421752 5 6 C 6 7 N 1.4917030 6 7 N 7 6 C 1.4800413 1 7 N 8 6 C 1.4371848 7 6 C 8 6 C 1.5300851 6 7 N 9 6 C 1.4769455 9 6 C 10 6 C 1.5200916 2 42 Mo 11 7 N 1.9797869 10 6 C 11 7 N 1.4571289 8 6 C 12 1 H 1.0957188 8 6 C 13 1 H 1.0968668 7 6 C 14 1 H 1.0949257 7 6 C 15 1 H 1.0942439 10 6 C 16 1 H 1.0973411 10 6 C 17 1 H 1.0948992 9 6 C 18 1 H 1.0943093 9 6 C 19 1 H 1.0947491 4 6 C 20 1 H 1.0975575 4 6 C 21 1 H 1.0951065 5 6 C 22 1 H 1.0925202 5 6 C 23 1 H 1.0916917 25 6 C 26 8 O 1.2200319 27 6 C 28 6 C 1.3967933 28 6 C 29 6 C 1.3818734 29 6 C 30 6 C 1.3860342 30 6 C 31 9 F 1.3364737 30 6 C 32 6 C 1.3987408 33 6 C 34 8 O 1.2124885 2 42 Mo 35 7 N 2.1607047 (max) 33 6 C 35 7 N 1.3942368 1 7 N 36 6 C 1.2967146 35 7 N 36 6 C 1.3355690 27 6 C 37 6 C 1.3894421 32 6 C 37 6 C 1.3903229 39 6 C 40 8 O 1.2149683 41 6 C 42 6 C 1.3949287 42 6 C 43 6 C 1.3824467 43 6 C 44 6 C 1.3836345 44 6 C 46 6 C 1.3896446 47 6 C 48 8 O 1.2175034 47 6 C 49 7 N 1.3572821 11 7 N 50 6 C 1.3303715 49 7 N 50 6 C 1.2854697 41 6 C 51 6 C 1.3895996 46 6 C 51 6 C 1.3890494 53 6 C 54 8 O 1.2168207 55 6 C 56 6 C 1.3945602 56 6 C 57 6 C 1.3838836 57 6 C 58 6 C 1.3819660 58 6 C 60 6 C 1.3960746 61 6 C 62 8 O 1.2127726 61 6 C 63 7 N 1.3927882 3 7 N 64 6 C 1.2987367 63 7 N 64 6 C 1.3284129 55 6 C 65 6 C 1.3925047 60 6 C 65 6 C 1.3875814 24 6 C 66 1 H 1.0908029 24 6 C 67 1 H 1.0859885 24 6 C 68 1 H 1.0862912 28 6 C 69 1 H 1.0779758 29 6 C 70 1 H 1.0786153 36 6 C 71 1 H 1.0912005 37 6 C 72 1 H 1.0870389 38 6 C 73 1 H 1.0868783 38 6 C 74 1 H 1.0884594 38 6 C 75 1 H 1.0870611 42 6 C 76 1 H 1.0780409 43 6 C 77 1 H 1.0787691 50 6 C 78 1 H 1.1043711 51 6 C 79 1 H 1.0799351 52 6 C 80 1 H 1.0872990 52 6 C 81 1 H 1.0919116 52 6 C 82 1 H 1.0850704 56 6 C 83 1 H 1.0774753 57 6 C 84 1 H 1.0783381 64 6 C 85 1 H 1.0918951 65 6 C 86 1 H 1.0791275 2 42 Mo 87 7 N 1.9154575 87 7 N 88 1 H 1.0226350 (min) 87 7 N 89 1 H 1.0248538 * 7 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 33 1.0888629 1.1043711 1.0774753 6 C 6 C 21 1.4095920 1.5421752 1.3818734 1 H 7 N 2 1.0237444 1.0248538 1.0226350 6 C 7 N 15 1.3862381 1.4917030 1.2854697 6 C 8 O 6 1.2157642 1.2200319 1.2124885 6 C 9 F 1 1.3364737 1.3364737 1.3364737 7 N 42 Mo 5 2.0175140 2.1607047 1.9154575 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 -0.00 0.00 eigval : 16.33 20.87 23.45 30.29 35.01 36.18 eigval : 43.36 48.24 56.32 59.53 61.43 66.68 eigval : 71.32 74.00 81.47 90.32 94.17 98.54 eigval : 101.49 102.39 110.60 114.15 122.23 123.20 eigval : 125.94 129.02 137.77 140.29 143.06 154.92 eigval : 156.72 179.21 186.83 194.23 195.97 203.66 eigval : 210.25 216.73 220.02 223.91 230.53 232.87 eigval : 241.40 247.06 255.60 265.43 272.46 279.56 eigval : 283.73 285.79 304.42 309.79 312.73 319.93 eigval : 320.86 323.31 325.60 329.74 349.43 352.99 eigval : 362.47 378.61 384.56 398.36 405.52 419.05 eigval : 425.34 427.48 439.33 443.58 450.02 455.87 eigval : 460.56 470.76 475.54 481.33 484.10 485.98 eigval : 503.26 506.43 532.28 554.65 555.48 556.43 eigval : 558.47 564.32 570.87 574.02 585.31 592.22 eigval : 601.33 605.41 617.32 621.13 643.41 643.71 eigval : 663.68 673.42 678.12 682.42 697.64 700.52 eigval : 716.48 728.33 728.78 737.37 741.58 769.69 eigval : 783.70 793.24 812.60 820.94 832.20 832.82 eigval : 834.98 835.50 841.79 857.90 864.55 868.74 eigval : 877.01 892.80 893.33 900.41 907.20 912.65 eigval : 916.27 919.62 920.16 936.12 969.47 975.36 eigval : 978.93 979.41 983.22 997.01 1003.84 1009.31 eigval : 1027.91 1034.55 1040.36 1053.72 1057.26 1064.55 eigval : 1072.14 1084.02 1099.33 1100.52 1102.57 1104.03 eigval : 1107.14 1116.34 1121.23 1130.56 1142.04 1143.37 eigval : 1146.09 1155.28 1167.63 1176.23 1178.50 1179.01 eigval : 1183.89 1189.29 1196.14 1200.59 1207.67 1213.47 eigval : 1216.61 1221.88 1224.26 1225.37 1251.27 1260.38 eigval : 1263.84 1272.35 1274.92 1279.78 1283.50 1285.39 eigval : 1300.19 1323.50 1327.65 1329.29 1337.17 1351.60 eigval : 1351.87 1358.19 1358.82 1372.60 1385.94 1395.16 eigval : 1397.70 1399.23 1407.02 1425.10 1429.76 1432.09 eigval : 1432.58 1432.89 1433.96 1442.50 1445.14 1445.41 eigval : 1451.49 1453.15 1455.52 1457.56 1460.04 1462.73 eigval : 1553.75 1560.63 1562.16 1568.78 1569.28 1573.75 eigval : 1574.65 1576.71 1583.15 1593.22 1665.65 1673.73 eigval : 1677.57 1683.20 1693.72 1699.44 2789.99 2904.18 eigval : 2909.00 2913.76 2933.71 2937.26 2945.32 2946.08 eigval : 2949.57 2953.93 2956.43 2958.07 2961.88 2974.11 eigval : 2991.33 2991.80 2997.12 3000.61 3019.35 3039.97 eigval : 3044.39 3052.28 3055.11 3061.54 3063.93 3099.15 eigval : 3103.39 3107.29 3110.74 3113.88 3114.76 3120.96 eigval : 3123.71 3270.22 3308.35 reduced masses (amu) 1: 24.94 2: 14.45 3: 17.68 4: 14.54 5: 19.79 6: 23.08 7: 12.86 8: 13.54 9: 12.95 10: 13.01 11: 14.39 12: 13.98 13: 17.41 14: 14.46 15: 13.42 16: 13.53 17: 17.18 18: 14.21 19: 14.16 20: 11.69 21: 17.43 22: 17.00 23: 12.31 24: 14.86 25: 18.50 26: 13.61 27: 14.60 28: 12.62 29: 11.63 30: 12.42 31: 12.07 32: 8.49 33: 11.83 34: 20.37 35: 16.46 36: 13.43 37: 16.06 38: 13.77 39: 17.26 40: 19.97 41: 25.42 42: 11.75 43: 9.78 44: 13.75 45: 14.00 46: 20.60 47: 13.10 48: 3.55 49: 17.88 50: 17.96 51: 11.64 52: 21.15 53: 12.34 54: 17.56 55: 13.77 56: 14.91 57: 13.06 58: 14.27 59: 16.42 60: 15.13 61: 16.81 62: 14.13 63: 17.29 64: 14.84 65: 15.62 66: 12.01 67: 17.45 68: 14.43 69: 11.95 70: 16.46 71: 10.66 72: 12.24 73: 11.19 74: 13.25 75: 13.25 76: 11.10 77: 11.78 78: 11.12 79: 9.73 80: 9.56 81: 8.64 82: 9.78 83: 10.64 84: 11.14 85: 11.46 86: 11.02 87: 12.75 88: 12.19 89: 12.09 90: 12.27 91: 11.31 92: 11.00 93: 10.76 94: 10.99 95: 11.15 96: 11.13 97: 27.09 98: 11.12 99: 12.13 100: 11.35 101: 11.43 102: 11.36 103: 11.09 104: 10.79 105: 11.83 106: 11.26 107: 11.69 108: 12.08 109: 5.09 110: 12.03 111: 11.95 112: 12.24 113: 12.17 114: 5.00 115: 11.90 116: 6.11 117: 10.81 118: 11.59 119: 4.53 120: 4.28 121: 4.84 122: 5.95 123: 5.68 124: 6.46 125: 6.81 126: 3.59 127: 10.71 128: 3.54 129: 4.52 130: 9.77 131: 10.84 132: 5.10 133: 3.87 134: 3.80 135: 3.83 136: 8.39 137: 8.60 138: 6.38 139: 6.24 140: 6.33 141: 8.10 142: 6.50 143: 6.38 144: 6.40 145: 7.86 146: 7.74 147: 6.85 148: 10.53 149: 11.09 150: 10.70 151: 9.09 152: 9.60 153: 6.70 154: 7.25 155: 8.71 156: 7.62 157: 6.47 158: 8.54 159: 8.08 160: 6.93 161: 4.34 162: 5.99 163: 5.18 164: 4.20 165: 4.51 166: 7.36 167: 5.72 168: 6.25 169: 7.68 170: 7.08 171: 7.13 172: 7.92 173: 6.81 174: 7.42 175: 5.21 176: 4.45 177: 4.32 178: 5.00 179: 3.86 180: 10.84 181: 11.23 182: 5.28 183: 10.92 184: 4.53 185: 4.18 186: 4.10 187: 4.24 188: 11.92 189: 11.87 190: 11.96 191: 3.02 192: 3.27 193: 3.37 194: 3.14 195: 3.26 196: 12.13 197: 10.95 198: 11.08 199: 11.29 200: 10.83 201: 11.85 202: 1.91 203: 1.81 204: 1.83 205: 1.96 206: 2.36 207: 2.00 208: 1.68 209: 2.39 210: 2.74 211: 3.43 212: 7.36 213: 9.90 214: 2.00 215: 9.78 216: 1.96 217: 11.64 218: 2.68 219: 11.68 220: 12.24 221: 11.73 222: 11.92 223: 11.59 224: 12.00 225: 12.47 226: 12.60 227: 13.39 228: 13.48 229: 13.46 230: 13.28 231: 13.32 232: 13.33 233: 1.72 234: 1.82 235: 1.79 236: 1.89 237: 1.79 238: 1.57 239: 1.72 240: 1.74 241: 1.73 242: 1.81 243: 1.91 244: 1.66 245: 1.58 246: 1.79 247: 1.73 248: 1.75 249: 1.81 250: 1.76 251: 1.79 252: 1.57 253: 1.54 254: 1.49 255: 1.81 256: 1.93 257: 1.88 258: 1.82 259: 1.81 260: 1.83 261: 1.81 262: 1.81 263: 1.88 264: 1.89 265: 1.89 266: 1.76 267: 1.81 IR intensities (km·mol⁻¹) 1: 2.81 2: 0.33 3: 0.91 4: 0.27 5: 1.54 6: 1.39 7: 5.11 8: 3.63 9: 5.88 10: 0.80 11: 1.60 12: 6.25 13: 0.65 14: 1.12 15: 0.16 16: 1.81 17: 6.95 18: 2.04 19: 2.26 20: 6.20 21: 5.79 22: 2.31 23: 7.88 24: 0.36 25: 10.21 26: 3.58 27: 7.30 28: 6.78 29: 1.36 30: 4.97 31: 15.77 32: 3.17 33: 6.05 34: 4.94 35: 1.27 36: 0.15 37: 2.28 38: 5.89 39: 9.90 40: 11.81 41: 6.36 42: 5.30 43: 0.90 44: 19.93 45: 9.42 46: 1.16 47: 0.92 48: 2.55 49: 6.62 50: 4.58 51: 0.70 52: 3.75 53: 2.70 54: 14.10 55: 2.90 56: 0.08 57: 1.44 58: 2.07 59: 14.49 60: 10.31 61: 7.13 62: 3.87 63: 8.71 64: 0.48 65: 13.86 66: 7.60 67: 2.14 68: 4.51 69: 7.12 70: 22.24 71: 0.68 72: 0.94 73: 12.38 74: 11.27 75: 4.53 76: 7.38 77: 7.78 78: 12.97 79: 4.52 80: 5.27 81: 21.03 82: 12.28 83: 8.53 84: 5.47 85: 2.33 86: 10.27 87: 2.87 88: 41.97 89: 10.86 90: 98.38 91: 8.77 92: 7.11 93: 5.63 94: 3.97 95: 7.69 96: 12.28 97: 72.34 98: 9.58 99: 13.52 100: 34.61 101: 10.86 102: 11.32 103: 1.11 104: 1.85 105: 15.94 106: 1.04 107: 12.13 108: 4.18 109: 18.05 110: 12.29 111: 58.80 112: 41.23 113: 26.00 114:160.09 115: 61.62 116: 36.59 117: 20.11 118: 13.14 119: 36.84 120: 45.83 121: 20.35 122: 30.86 123: 11.26 124: 5.15 125: 0.21 126: 3.33 127: 15.44 128: 3.18 129: 20.95 130: 16.66 131: 5.94 132: 33.60 133: 2.02 134: 2.06 135: 1.19 136: 45.71 137: 18.03 138: 28.10 139: 23.31 140: 21.16 141: 15.27 142: 28.28 143: 21.23 144: 16.32 145: 8.39 146: 81.21 147: 20.82 148: 47.49 149: 40.13 150:156.37 151: 43.59 152: 57.56 153: 40.41 154: 44.27 155: 16.70 156: 20.05 157: 43.49 158: 70.65 159:128.93 160:141.64 161: 36.91 162: 85.74 163: 56.29 164: 55.83 165: 41.94 166:109.04 167:274.00 168: 74.56 169:165.09 170:488.63 171:552.54 172:141.82 173:440.31 174: 9.74 175: 3.96 176: 51.72 177: 22.37 178: 49.39 179: 11.12 180:190.15 181:150.60 182: 59.09 183:506.81 184: 23.15 185: 3.18 186: 53.12 187: 6.12 188: 1.53 189: 25.79 190: 3.08 191: 8.81 192:115.23 193: 14.84 194:120.21 195: 41.59 196:398.13 197: 15.16 198: 88.24 199:315.56 200: 39.09 201:294.82 202: 11.19 203: 40.14 204: 15.14 205: 8.96 206: 24.69 207: 22.20 208: 17.31 209: 20.44 210: 7.74 211: 14.88 212: 37.23 213: 39.18 214: 32.98 215: 14.20 216: 57.03 217: 71.78 218:195.37 219: 27.44 220:117.20 221: 33.35 222: 19.01 223:688.54 224: 42.45 225:469.15 226:****** 227:950.91 228:117.83 229:781.12 230:207.11 231:708.35 232:574.46 233: 72.76 234: 1.87 235: 2.45 236: 0.33 237: 2.82 238: 1.61 239: 6.07 240: 13.74 241: 1.47 242: 1.39 243: 6.80 244: 10.52 245: 3.46 246: 1.58 247: 5.51 248: 18.21 249: 34.11 250: 16.50 251: 1.48 252: 1.50 253: 0.54 254: 6.13 255: 12.11 256: 6.94 257: 9.33 258: 0.64 259: 0.81 260: 2.35 261: 1.48 262: 2.93 263: 2.46 264: 11.46 265: 3.60 266: 54.79 267: 50.39 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 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 261 : : # 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 16.33 -2.09810 ( 1.12%) -1.38806 ( 98.88%) -1.39604 2 20.87 -1.95273 ( 2.95%) -1.31533 ( 97.05%) -1.33412 3 23.45 -1.88370 ( 4.62%) -1.28079 ( 95.38%) -1.30863 4 30.29 -1.73243 ( 11.86%) -1.20505 ( 88.14%) -1.26762 5 35.01 -1.64666 ( 19.39%) -1.16208 ( 80.61%) -1.25602 6 36.18 -1.62726 ( 21.52%) -1.15236 ( 78.48%) -1.25456 7 43.36 -1.52031 ( 36.13%) -1.09872 ( 63.87%) -1.25106 8 48.24 -1.45744 ( 46.42%) -1.06716 ( 53.58%) -1.24833 9 56.32 -1.36618 ( 61.68%) -1.02129 ( 38.32%) -1.23402 10 59.53 -1.33352 ( 66.77%) -1.00485 ( 33.23%) -1.22431 11 61.43 -1.31506 ( 69.50%) -0.99556 ( 30.50%) -1.21760 12 66.68 -1.26688 ( 75.98%) -0.97127 ( 24.02%) -1.19586 13 71.32 -1.22732 ( 80.55%) -0.95131 ( 19.45%) -1.17363 14 74.00 -1.20576 ( 82.75%) -0.94042 ( 17.25%) -1.15998 15 81.47 -1.14942 ( 87.58%) -0.91192 ( 12.42%) -1.11991 16 90.32 -1.08917 ( 91.41%) -0.88137 ( 8.59%) -1.07133 17 94.17 -1.06486 ( 92.64%) -0.86901 ( 7.36%) -1.05044 18 98.54 -1.03848 ( 93.78%) -0.85558 ( 6.22%) -1.02711 19 101.49 -1.02130 ( 94.44%) -0.84682 ( 5.56%) -1.01159 20 102.39 -1.01621 ( 94.62%) -0.84422 ( 5.38%) -1.00696 21 110.60 -0.97150 ( 95.99%) -0.82137 ( 4.01%) -0.96548 22 114.15 -0.95319 ( 96.45%) -0.81199 ( 3.55%) -0.94818 23 122.23 -0.91379 ( 97.28%) -0.79175 ( 2.72%) -0.91047 24 123.20 -0.90924 ( 97.36%) -0.78941 ( 2.64%) -0.90607 25 125.94 -0.89657 ( 97.58%) -0.78288 ( 2.42%) -0.89382 26 129.02 -0.88270 ( 97.79%) -0.77573 ( 2.21%) -0.88034 27 137.77 -0.84515 ( 98.29%) -0.75629 ( 1.71%) -0.84363 28 140.29 -0.83481 ( 98.41%) -0.75093 ( 1.59%) -0.83348 29 143.06 -0.82364 ( 98.53%) -0.74512 ( 1.47%) -0.82249 30 154.92 -0.77842 ( 98.93%) -0.72152 ( 1.07%) -0.77781 31 156.72 -0.77192 ( 98.97%) -0.71812 ( 1.03%) -0.77137 32 179.21 -0.69666 ( 99.40%) -0.67838 ( 0.60%) -0.69655 33 186.83 -0.67353 ( 99.49%) -0.66605 ( 0.51%) -0.67349 34 194.23 -0.65209 ( 99.56%) -0.65455 ( 0.44%) -0.65210 35 195.97 -0.64716 ( 99.58%) -0.65190 ( 0.42%) -0.64718 36 203.66 -0.62604 ( 99.64%) -0.64049 ( 0.36%) -0.62609 37 210.25 -0.60868 ( 99.68%) -0.63107 ( 0.32%) -0.60875 38 216.73 -0.59221 ( 99.72%) -0.62208 ( 0.28%) -0.59229 39 220.02 -0.58404 ( 99.73%) -0.61760 ( 0.27%) -0.58413 40 223.91 -0.57462 ( 99.75%) -0.61242 ( 0.25%) -0.57471 41 230.53 -0.55899 ( 99.78%) -0.60379 ( 0.22%) -0.55908 42 232.87 -0.55358 ( 99.79%) -0.60079 ( 0.21%) -0.55368 43 241.40 -0.53445 ( 99.82%) -0.59014 ( 0.18%) -0.53456 44 247.06 -0.52219 ( 99.83%) -0.58327 ( 0.17%) -0.52229 45 255.60 -0.50435 ( 99.85%) -0.57320 ( 0.15%) -0.50445 46 265.43 -0.48474 ( 99.87%) -0.56203 ( 0.13%) -0.48483 47 272.46 -0.47124 ( 99.89%) -0.55428 ( 0.11%) -0.47134 48 279.56 -0.45807 ( 99.90%) -0.54666 ( 0.10%) -0.45816 49 283.73 -0.45053 ( 99.90%) -0.54227 ( 0.10%) -0.45062 50 285.79 -0.44686 ( 99.91%) -0.54013 ( 0.09%) -0.44695 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.957E+23 31128.096 185.383 195.378 ROT 0.702E+08 888.752 2.981 38.884 INT 0.672E+31 32016.848 188.364 234.262 TR 0.231E+29 1481.254 4.968 46.000 TOT 33498.1019 193.3323 280.2623 1172.6175 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.533826E-01 0.706283E+00 0.133162E+00 0.573122E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -158.309030800702 Eh :: ::.................................................:: :: total energy -158.882152550878 Eh :: :: zero point energy 0.652900787866 Eh :: :: G(RRHO) w/o ZPVE -0.079779037690 Eh :: :: G(RRHO) contrib. 0.573121750176 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -158.882152550878 Eh | | TOTAL ENTHALPY -158.175869139620 Eh | | TOTAL FREE ENERGY -158.309030800702 Eh | | GRADIENT NORM 0.000384799201 Eh/α | | HOMO-LUMO GAP 1.057066540380 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:30:05.031 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 31.484 sec * cpu-time: 0 d, 0 h, 6 min, 9.204 sec * ratio c/w: 11.727 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.268 sec * cpu-time: 0 d, 0 h, 0 min, 3.207 sec * ratio c/w: 11.957 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 10.818 sec * cpu-time: 0 d, 0 h, 2 min, 9.657 sec * ratio c/w: 11.985 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 20.141 sec * cpu-time: 0 d, 0 h, 3 min, 53.748 sec * ratio c/w: 11.606 speedup