----------------------------------------------------------- | ===================== | | 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 12:27:09.751 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node070 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 272 : : # atomic orbitals 271 : : # shells 155 : : # electrons 299 : : 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 -170.5918587 -0.170592E+03 0.640E+00 0.10 0.0 T 2 -169.2645472 0.132731E+01 0.869E+00 0.32 1.0 T 3 -171.7356768 -0.247113E+01 0.317E+00 0.25 1.0 T 4 -171.5909054 0.144771E+00 0.205E+00 0.09 1.0 T 5 -171.3709941 0.219911E+00 0.257E+00 0.32 1.0 T 6 -171.7329623 -0.361968E+00 0.160E+00 0.07 1.0 T 7 -171.8167378 -0.837756E-01 0.114E+00 0.08 1.0 T 8 -171.8195104 -0.277259E-02 0.521E-01 0.09 1.0 T 9 -171.8277980 -0.828758E-02 0.146E-01 0.08 1.0 T 10 -171.8286654 -0.867330E-03 0.121E-01 0.09 1.0 T 11 -171.8252158 0.344953E-02 0.182E-01 0.07 1.0 T 12 -171.8288840 -0.366814E-02 0.783E-02 0.09 1.0 T 13 -171.8293834 -0.499445E-03 0.247E-02 0.08 1.0 T 14 -171.8293952 -0.117633E-04 0.107E-02 0.08 1.0 T 15 -171.8294017 -0.650297E-05 0.538E-03 0.08 1.9 T 16 -171.8294021 -0.470982E-06 0.283E-03 0.08 3.6 T 17 -171.8294024 -0.296919E-06 0.204E-03 0.08 5.0 T 18 -171.8294027 -0.245570E-06 0.798E-04 0.08 12.7 T 19 -171.8294027 -0.192082E-07 0.337E-04 0.08 30.0 T *** convergence criteria satisfied after 19 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7304345 -19.8761 ... ... ... ... 144 2.0000 -0.3867639 -10.5244 145 2.0000 -0.3849968 -10.4763 146 2.0000 -0.3793374 -10.3223 147 2.0000 -0.3656335 -9.9494 148 2.0000 -0.3550840 -9.6623 149 2.0000 -0.3389568 -9.2235 150 0.8230 -0.3154943 -8.5850 (HOMO) 151 0.1768 -0.3125728 -8.5055 (LUMO) 152 0.0002 -0.3060297 -8.3275 153 0.0000 -0.3010359 -8.1916 154 -0.2822040 -7.6792 155 -0.2645791 -7.1996 ... ... ... 271 1.4420423 39.2400 ------------------------------------------------------------- HL-Gap 0.0029215 Eh 0.0795 eV Fermi-level -0.3206406 Eh -8.7251 eV SCC (total) 0 d, 0 h, 0 min, 0.254 sec SCC setup ... 0 min, 0.002 sec ( 0.706%) Dispersion ... 0 min, 0.002 sec ( 0.645%) classical contributions ... 0 min, 0.000 sec ( 0.066%) integral evaluation ... 0 min, 0.017 sec ( 6.822%) iterations ... 0 min, 0.201 sec ( 79.171%) molecular gradient ... 0 min, 0.031 sec ( 12.167%) printout ... 0 min, 0.001 sec ( 0.412%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -169.988321219850 Eh :: :: total w/o Gsasa/hb -169.948278673485 Eh :: :: gradient norm 0.093012836750 Eh/a0 :: :: HOMO-LUMO gap 0.079498382700 eV :: ::.................................................:: :: SCC energy -171.829402702221 Eh :: :: -> isotropic ES 0.399146952984 Eh :: :: -> anisotropic ES 0.006576084344 Eh :: :: -> anisotropic XC 0.059822316979 Eh :: :: -> dispersion -0.149949734630 Eh :: :: -> Gsolv -0.082060678665 Eh :: :: -> Gelec -0.042018132300 Eh :: :: -> Gsasa -0.044566426237 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.833932976142 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000093 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 294 : : ANC micro-cycles 20 : : degrees of freedom 288 : :.................................................: : 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 1.0276995011557368E-002 Lowest eigenvalues of input Hessian 0.010000 0.010065 0.010178 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010286 0.010412 0.010496 0.010575 0.010610 0.010854 0.010946 0.011041 0.011250 Highest eigenvalues 2.075597 2.080435 2.091237 2.093799 2.105477 2.359024 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -171.8294027 -0.171829E+03 0.201E-04 0.08 0.0 T 2 -171.8294027 0.373248E-08 0.278E-04 0.08 36.3 T 3 -171.8294027 -0.468128E-08 0.112E-04 0.08 90.5 T SCC iter. ... 0 min, 0.028 sec gradient ... 0 min, 0.032 sec * total energy : -169.9883212 Eh change -0.2840579E-08 Eh gradient norm : 0.0930129 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4056442 α lambda -0.2204213E-01 maximum displ.: 0.1726942 α in ANC's #75, #78, #55, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -171.9156528 -0.171916E+03 0.206E-01 0.08 0.0 T 2 -171.9085067 0.714604E-02 0.311E-01 0.16 1.0 T 3 -171.9120994 -0.359264E-02 0.232E-01 0.07 1.0 T 4 -171.9153504 -0.325103E-02 0.138E-01 0.11 1.0 T 5 -171.9152228 0.127596E-03 0.134E-01 0.07 1.0 T 6 -171.9171691 -0.194634E-02 0.546E-02 0.09 1.0 T 7 -171.9173942 -0.225038E-03 0.123E-02 0.08 1.0 T 8 -171.9174063 -0.120683E-04 0.716E-03 0.08 1.4 T 9 -171.9174066 -0.341923E-06 0.572E-03 0.08 1.8 T 10 -171.9174063 0.247680E-06 0.318E-03 0.08 3.2 T 11 -171.9174076 -0.125732E-05 0.730E-04 0.08 13.8 T 12 -171.9174076 -0.149283E-07 0.376E-04 0.08 26.9 T 13 -171.9174076 -0.811411E-09 0.272E-04 0.08 37.1 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.031 sec * total energy : -170.0040106 Eh change -0.1568942E-01 Eh gradient norm : 0.0475234 Eh/α predicted -0.1283457E-01 ( -18.20%) displ. norm : 0.5759858 α lambda -0.1527766E-01 maximum displ.: 0.2434295 α in ANC's #75, #78, #74, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -171.9873539 -0.171987E+03 0.557E-01 0.06 0.0 T 2 -171.9754952 0.118587E-01 0.108E+00 0.19 1.0 T 3 -171.9859464 -0.104512E-01 0.230E-01 0.06 1.0 T 4 -171.9837003 0.224608E-02 0.228E-01 0.17 1.0 T 5 -171.9912064 -0.750608E-02 0.104E-01 0.06 1.0 T 6 -171.9914222 -0.215755E-03 0.734E-02 0.08 1.0 T 7 -171.9918081 -0.385930E-03 0.145E-02 0.07 1.0 T 8 -171.9918217 -0.135681E-04 0.847E-03 0.07 1.2 T 9 -171.9918224 -0.695332E-06 0.554E-03 0.07 1.8 T 10 -171.9918240 -0.167060E-05 0.306E-03 0.07 3.3 T 11 -171.9918239 0.169702E-06 0.217E-03 0.07 4.7 T 12 -171.9918244 -0.491553E-06 0.568E-04 0.07 17.8 T 13 -171.9918244 -0.109870E-08 0.333E-04 0.07 30.4 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.032 sec * total energy : -170.0117361 Eh change -0.7725468E-02 Eh gradient norm : 0.0275196 Eh/α predicted -0.1017312E-01 ( 31.68%) displ. norm : 0.3284853 α lambda -0.3657796E-02 maximum displ.: 0.0934884 α in ANC's #20, #23, #16, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -171.9867843 -0.171987E+03 0.188E-01 0.07 0.0 T 2 -171.9839369 0.284734E-02 0.277E-01 0.05 1.0 T 3 -171.9830061 0.930834E-03 0.178E-01 0.13 1.0 T 4 -171.9806710 0.233511E-02 0.199E-01 0.06 1.0 T 5 -171.9862895 -0.561852E-02 0.725E-02 0.09 1.0 T 6 -171.9869846 -0.695088E-03 0.346E-02 0.07 1.0 T 7 -171.9870985 -0.113917E-03 0.175E-02 0.07 1.0 T 8 -171.9871375 -0.390158E-04 0.516E-03 0.07 2.0 T 9 -171.9871373 0.245166E-06 0.430E-03 0.07 2.4 T 10 -171.9871403 -0.302886E-05 0.155E-03 0.07 6.5 T 11 -171.9871405 -0.137081E-06 0.545E-04 0.07 18.5 T 12 -171.9871404 0.851989E-08 0.349E-04 0.07 28.9 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.031 sec * total energy : -170.0135250 Eh change -0.1788912E-02 Eh gradient norm : 0.0171099 Eh/α predicted -0.2026237E-02 ( 13.27%) displ. norm : 0.3520662 α lambda -0.2430964E-02 maximum displ.: 0.1367047 α in ANC's #20, #21, #16, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -171.9712411 -0.171971E+03 0.122E-01 0.08 0.0 T 2 -171.9635276 0.771346E-02 0.231E-01 0.06 1.0 T 3 -171.9681979 -0.467026E-02 0.157E-01 0.12 1.0 T 4 -171.9715200 -0.332209E-02 0.882E-02 0.07 1.0 T 5 -171.9714968 0.231664E-04 0.311E-02 0.07 1.0 T 6 -171.9715497 -0.529238E-04 0.158E-02 0.07 1.0 T 7 -171.9715703 -0.205961E-04 0.543E-03 0.07 1.9 T 8 -171.9715693 0.108132E-05 0.434E-03 0.07 2.3 T 9 -171.9715707 -0.146450E-05 0.228E-03 0.07 4.4 T 10 -171.9715710 -0.243522E-06 0.923E-04 0.07 10.9 T 11 -171.9715709 0.540637E-07 0.863E-04 0.07 11.7 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.031 sec * total energy : -170.0148975 Eh change -0.1372509E-02 Eh gradient norm : 0.0123686 Eh/α predicted -0.1366145E-02 ( -0.46%) displ. norm : 0.3387103 α lambda -0.1206300E-02 maximum displ.: 0.1559337 α in ANC's #20, #21, #16, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -171.9768207 -0.171977E+03 0.900E-02 0.07 0.0 T 2 -171.9760546 0.766174E-03 0.147E-01 0.06 1.0 T 3 -171.9756290 0.425534E-03 0.897E-02 0.09 1.0 T 4 -171.9765145 -0.885440E-03 0.586E-02 0.06 1.0 T 5 -171.9769108 -0.396320E-03 0.254E-02 0.07 1.0 T 6 -171.9769131 -0.235357E-05 0.163E-02 0.07 1.0 T 7 -171.9769148 -0.164539E-05 0.375E-03 0.07 2.7 T 8 -171.9769158 -0.966547E-06 0.233E-03 0.07 4.3 T 9 -171.9769159 -0.117995E-06 0.977E-04 0.07 10.3 T 10 -171.9769159 -0.172881E-07 0.439E-04 0.07 23.0 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.031 sec * total energy : -170.0156796 Eh change -0.7820339E-03 Eh gradient norm : 0.0095248 Eh/α predicted -0.6723468E-03 ( -14.03%) displ. norm : 0.3937862 α lambda -0.9073403E-03 maximum displ.: 0.1803384 α in ANC's #20, #21, #17, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -171.9853163 -0.171985E+03 0.716E-02 0.08 0.0 T 2 -171.9826016 0.271466E-02 0.138E-01 0.06 1.0 T 3 -171.9840508 -0.144919E-02 0.993E-02 0.10 1.0 T 4 -171.9854120 -0.136123E-02 0.501E-02 0.07 1.0 T 5 -171.9854154 -0.333422E-05 0.170E-02 0.07 1.0 T 6 -171.9854219 -0.657136E-05 0.742E-03 0.07 1.4 T 7 -171.9854235 -0.151320E-05 0.282E-03 0.07 3.6 T 8 -171.9854232 0.224909E-06 0.218E-03 0.07 4.6 T 9 -171.9854234 -0.204218E-06 0.970E-04 0.07 10.4 T 10 -171.9854235 -0.100002E-06 0.370E-04 0.07 27.3 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.031 sec * total energy : -170.0162971 Eh change -0.6175303E-03 Eh gradient norm : 0.0081170 Eh/α predicted -0.5240224E-03 ( -15.14%) displ. norm : 0.3618492 α lambda -0.5821671E-03 maximum displ.: 0.1734735 α in ANC's #20, #17, #16, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -171.9905806 -0.171991E+03 0.652E-02 0.08 0.0 T 2 -171.9905136 0.669379E-04 0.982E-02 0.08 1.0 T 3 -171.9905464 -0.327524E-04 0.413E-02 0.08 1.0 T 4 -171.9897990 0.747436E-03 0.751E-02 0.07 1.0 T 5 -171.9903861 -0.587154E-03 0.409E-02 0.09 1.0 T 6 -171.9906473 -0.261176E-03 0.993E-03 0.08 1.0 T 7 -171.9906484 -0.106472E-05 0.293E-03 0.08 3.5 T 8 -171.9906486 -0.250742E-06 0.122E-03 0.08 8.3 T 9 -171.9906486 0.521764E-07 0.937E-04 0.08 10.8 T 10 -171.9906487 -0.101726E-06 0.413E-04 0.08 24.5 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.031 sec * total energy : -170.0166418 Eh change -0.3446987E-03 Eh gradient norm : 0.0110274 Eh/α predicted -0.3292024E-03 ( -4.50%) displ. norm : 0.2710376 α lambda -0.3214861E-03 maximum displ.: 0.1184566 α in ANC's #20, #17, #11, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -171.9893703 -0.171989E+03 0.672E-02 0.08 0.0 T 2 -171.9893184 0.518893E-04 0.110E-01 0.08 1.0 T 3 -171.9894087 -0.902187E-04 0.351E-02 0.08 1.0 T 4 -171.9890264 0.382226E-03 0.520E-02 0.09 1.0 T 5 -171.9891107 -0.842215E-04 0.438E-02 0.07 1.0 T 6 -171.9894355 -0.324869E-03 0.647E-03 0.08 1.6 T 7 -171.9894366 -0.110742E-05 0.249E-03 0.08 4.1 T 8 -171.9894368 -0.139280E-06 0.183E-03 0.08 5.5 T 9 -171.9894368 -0.155157E-07 0.659E-04 0.08 15.3 T 10 -171.9894368 0.839009E-08 0.390E-04 0.08 25.9 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.032 sec * total energy : -170.0168465 Eh change -0.2046900E-03 Eh gradient norm : 0.0057415 Eh/α predicted -0.1725565E-03 ( -15.70%) displ. norm : 0.2395247 α lambda -0.2472354E-03 maximum displ.: 0.0949501 α in ANC's #12, #20, #11, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -171.9884614 -0.171988E+03 0.432E-02 0.08 0.0 T 2 -171.9882516 0.209877E-03 0.654E-02 0.09 1.0 T 3 -171.9881841 0.674498E-04 0.494E-02 0.08 1.0 T 4 -171.9881541 0.300087E-04 0.452E-02 0.10 1.0 T 5 -171.9884748 -0.320651E-03 0.130E-02 0.08 1.0 T 6 -171.9884798 -0.505334E-05 0.623E-03 0.09 1.6 T 7 -171.9884813 -0.153423E-05 0.190E-03 0.09 5.3 T 8 -171.9884816 -0.237154E-06 0.106E-03 0.09 9.5 T 9 -171.9884816 -0.201398E-07 0.512E-04 0.09 19.7 T 10 -171.9884816 -0.828004E-08 0.276E-04 0.09 36.6 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.032 sec * total energy : -170.0170351 Eh change -0.1886303E-03 Eh gradient norm : 0.0042292 Eh/α predicted -0.1307107E-03 ( -30.71%) displ. norm : 0.3158507 α lambda -0.2781126E-03 maximum displ.: 0.1335058 α in ANC's #12, #11, #2, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -171.9847998 -0.171985E+03 0.595E-02 0.09 0.0 T 2 -171.9845220 0.277725E-03 0.106E-01 0.10 1.0 T 3 -171.9846691 -0.147025E-03 0.439E-02 0.08 1.0 T 4 -171.9838565 0.812549E-03 0.758E-02 0.11 1.0 T 5 -171.9848017 -0.945174E-03 0.230E-02 0.09 1.0 T 6 -171.9848352 -0.335393E-04 0.473E-03 0.09 2.1 T 7 -171.9848354 -0.193762E-06 0.258E-03 0.09 3.9 T 8 -171.9848360 -0.567019E-06 0.116E-03 0.09 8.7 T 9 -171.9848360 -0.610290E-07 0.718E-04 0.09 14.1 T 10 -171.9848361 -0.355177E-07 0.353E-04 0.09 28.6 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.032 sec * total energy : -170.0172204 Eh change -0.1852437E-03 Eh gradient norm : 0.0042431 Eh/α predicted -0.1529302E-03 ( -17.44%) displ. norm : 0.2362569 α lambda -0.1436607E-03 maximum displ.: 0.1077749 α in ANC's #12, #2, #11, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -171.9843722 -0.171984E+03 0.405E-02 0.09 0.0 T 2 -171.9843343 0.379027E-04 0.585E-02 0.09 1.0 T 3 -171.9843854 -0.510757E-04 0.244E-02 0.09 1.0 T 4 -171.9843370 0.483502E-04 0.261E-02 0.10 1.0 T 5 -171.9842987 0.383230E-04 0.238E-02 0.09 1.0 T 6 -171.9843871 -0.884114E-04 0.413E-03 0.09 2.4 T 7 -171.9843879 -0.765442E-06 0.191E-03 0.09 5.3 T 8 -171.9843879 -0.491362E-07 0.896E-04 0.09 11.3 T 9 -171.9843880 -0.258241E-07 0.376E-04 0.09 26.9 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.032 sec * total energy : -170.0173260 Eh change -0.1056196E-03 Eh gradient norm : 0.0042036 Eh/α predicted -0.7584461E-04 ( -28.19%) displ. norm : 0.2656769 α lambda -0.1512528E-03 maximum displ.: 0.1165745 α in ANC's #12, #2, #11, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -171.9854691 -0.171985E+03 0.394E-02 0.10 0.0 T 2 -171.9854329 0.361658E-04 0.577E-02 0.09 1.0 T 3 -171.9854799 -0.469193E-04 0.232E-02 0.10 1.0 T 4 -171.9854350 0.448869E-04 0.269E-02 0.09 1.0 T 5 -171.9853220 0.112974E-03 0.315E-02 0.10 1.0 T 6 -171.9854818 -0.159804E-03 0.437E-03 0.09 2.3 T 7 -171.9854824 -0.562761E-06 0.193E-03 0.09 5.2 T 8 -171.9854826 -0.207965E-06 0.983E-04 0.09 10.3 T 9 -171.9854826 -0.262114E-07 0.356E-04 0.09 28.4 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.031 sec * total energy : -170.0174389 Eh change -0.1128938E-03 Eh gradient norm : 0.0030467 Eh/α predicted -0.8096832E-04 ( -28.28%) displ. norm : 0.2865187 α lambda -0.1371792E-03 maximum displ.: 0.1285340 α in ANC's #2, #12, #11, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -171.9873710 -0.171987E+03 0.382E-02 0.10 0.0 T 2 -171.9873079 0.630262E-04 0.547E-02 0.10 1.0 T 3 -171.9873353 -0.273668E-04 0.316E-02 0.09 1.0 T 4 -171.9871809 0.154435E-03 0.407E-02 0.10 1.0 T 5 -171.9872092 -0.283627E-04 0.326E-02 0.09 1.0 T 6 -171.9873821 -0.172843E-03 0.363E-03 0.10 2.8 T 7 -171.9873826 -0.520737E-06 0.128E-03 0.10 7.9 T 8 -171.9873827 -0.948156E-07 0.943E-04 0.10 10.7 T 9 -171.9873827 -0.112377E-07 0.313E-04 0.10 32.3 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.031 sec * total energy : -170.0175428 Eh change -0.1038999E-03 Eh gradient norm : 0.0032506 Eh/α predicted -0.7422212E-04 ( -28.56%) displ. norm : 0.3152640 α lambda -0.1280286E-03 maximum displ.: 0.1450268 α in ANC's #2, #11, #12, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -171.9885112 -0.171989E+03 0.426E-02 0.10 0.0 T 2 -171.9880399 0.471270E-03 0.787E-02 0.11 1.0 T 3 -171.9883546 -0.314712E-03 0.429E-02 0.09 1.0 T 4 -171.9884326 -0.779890E-04 0.375E-02 0.10 1.0 T 5 -171.9884166 0.159670E-04 0.276E-02 0.10 1.0 T 6 -171.9885398 -0.123183E-03 0.392E-03 0.10 2.6 T 7 -171.9885410 -0.120211E-05 0.112E-03 0.10 9.1 T 8 -171.9885411 -0.434324E-07 0.777E-04 0.10 13.0 T 9 -171.9885411 -0.158523E-07 0.352E-04 0.10 28.7 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.032 sec * total energy : -170.0176453 Eh change -0.1025762E-03 Eh gradient norm : 0.0038020 Eh/α predicted -0.7038020E-04 ( -31.39%) displ. norm : 0.3680071 α lambda -0.1459620E-03 maximum displ.: 0.1697141 α in ANC's #2, #11, #12, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -171.9889294 -0.171989E+03 0.524E-02 0.10 0.0 T 2 -171.9874662 0.146325E-02 0.118E-01 0.12 1.0 T 3 -171.9888284 -0.136221E-02 0.456E-02 0.10 1.0 T 4 -171.9889553 -0.126912E-03 0.382E-02 0.10 1.0 T 5 -171.9888488 0.106516E-03 0.324E-02 0.10 1.0 T 6 -171.9890146 -0.165767E-03 0.451E-03 0.10 2.2 T 7 -171.9890165 -0.196141E-05 0.178E-03 0.10 5.7 T 8 -171.9890166 -0.125552E-06 0.947E-04 0.10 10.7 T 9 -171.9890167 -0.153973E-07 0.449E-04 0.10 22.5 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.032 sec * total energy : -170.0177621 Eh change -0.1167256E-03 Eh gradient norm : 0.0034604 Eh/α predicted -0.8286815E-04 ( -29.01%) displ. norm : 0.4186100 α lambda -0.1493560E-03 maximum displ.: 0.1913228 α in ANC's #2, #11, #12, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -171.9879059 -0.171988E+03 0.623E-02 0.10 0.0 T 2 -171.9853263 0.257958E-02 0.156E-01 0.14 1.0 T 3 -171.9879302 -0.260392E-02 0.438E-02 0.10 1.0 T 4 -171.9879913 -0.610248E-04 0.446E-02 0.11 1.0 T 5 -171.9878518 0.139445E-03 0.370E-02 0.10 1.0 T 6 -171.9880706 -0.218810E-03 0.480E-03 0.10 2.1 T 7 -171.9880734 -0.273059E-05 0.226E-03 0.10 4.5 T 8 -171.9880736 -0.254729E-06 0.934E-04 0.10 10.8 T 9 -171.9880736 -0.125575E-07 0.578E-04 0.10 17.5 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.031 sec * total energy : -170.0178770 Eh change -0.1148925E-03 Eh gradient norm : 0.0028123 Eh/α predicted -0.8776630E-04 ( -23.61%) displ. norm : 0.4099050 α lambda -0.1252472E-03 maximum displ.: 0.1839862 α in ANC's #2, #11, #12, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -171.9869028 -0.171987E+03 0.635E-02 0.10 0.0 T 2 -171.9842113 0.269149E-02 0.163E-01 0.14 1.0 T 3 -171.9869384 -0.272708E-02 0.427E-02 0.10 1.0 T 4 -171.9869556 -0.172390E-04 0.481E-02 0.11 1.0 T 5 -171.9868734 0.821886E-04 0.363E-02 0.10 1.0 T 6 -171.9870791 -0.205664E-03 0.436E-03 0.10 2.3 T 7 -171.9870807 -0.166765E-05 0.233E-03 0.10 4.3 T 8 -171.9870811 -0.344066E-06 0.863E-04 0.10 11.7 T 9 -171.9870811 -0.139313E-07 0.630E-04 0.10 16.0 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.031 sec * total energy : -170.0179679 Eh change -0.9094215E-04 Eh gradient norm : 0.0032207 Eh/α predicted -0.7314884E-04 ( -19.57%) displ. norm : 0.3842143 α lambda -0.1041163E-03 maximum displ.: 0.1690764 α in ANC's #2, #11, #4, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -171.9853746 -0.171985E+03 0.599E-02 0.10 0.0 T 2 -171.9833662 0.200833E-02 0.152E-01 0.13 1.0 T 3 -171.9853504 -0.198412E-02 0.412E-02 0.10 1.0 T 4 -171.9852621 0.882061E-04 0.519E-02 0.11 1.0 T 5 -171.9853868 -0.124613E-03 0.293E-02 0.10 1.0 T 6 -171.9855086 -0.121808E-03 0.467E-03 0.11 2.2 T 7 -171.9855094 -0.848583E-06 0.253E-03 0.11 4.0 T 8 -171.9855099 -0.501291E-06 0.818E-04 0.11 12.3 T 9 -171.9855100 -0.371532E-07 0.535E-04 0.11 18.9 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.031 sec * total energy : -170.0180361 Eh change -0.6815727E-04 Eh gradient norm : 0.0040920 Eh/α predicted -0.5974407E-04 ( -12.34%) displ. norm : 0.2612770 α lambda -0.1007817E-03 maximum displ.: 0.1021987 α in ANC's #4, #2, #11, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -171.9875622 -0.171988E+03 0.411E-02 0.10 0.0 T 2 -171.9870677 0.494535E-03 0.822E-02 0.11 1.0 T 3 -171.9874497 -0.382063E-03 0.369E-02 0.10 1.0 T 4 -171.9873848 0.649681E-04 0.431E-02 0.11 1.0 T 5 -171.9875571 -0.172281E-03 0.163E-02 0.10 1.0 T 6 -171.9875947 -0.376115E-04 0.466E-03 0.11 2.2 T 7 -171.9875956 -0.892538E-06 0.183E-03 0.11 5.5 T 8 -171.9875958 -0.208960E-06 0.799E-04 0.11 12.6 T 9 -171.9875958 -0.389773E-07 0.410E-04 0.11 24.6 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.033 sec * total energy : -170.0180973 Eh change -0.6123643E-04 Eh gradient norm : 0.0035679 Eh/α predicted -0.5383449E-04 ( -12.09%) displ. norm : 0.2218453 α lambda -0.6290344E-04 maximum displ.: 0.0900943 α in ANC's #11, #4, #2, ... * RMSD in coord.: 0.4700704 α energy gain -0.2977608E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0108602012488055E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010137 0.010186 0.010352 0.010455 0.010466 0.010723 0.010755 0.010832 0.011030 0.011200 0.011298 Highest eigenvalues 2.144314 2.150376 2.158983 2.167736 2.174427 2.465662 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -171.9871442 -0.171987E+03 0.309E-02 0.11 0.0 T 2 -171.9871048 0.393434E-04 0.457E-02 0.10 1.0 T 3 -171.9871335 -0.286977E-04 0.188E-02 0.11 1.0 T 4 -171.9867491 0.384414E-03 0.520E-02 0.10 1.0 T 5 -171.9871464 -0.397262E-03 0.903E-03 0.11 1.1 T 6 -171.9871518 -0.540078E-05 0.252E-03 0.11 4.0 T 7 -171.9871522 -0.438093E-06 0.154E-03 0.11 6.5 T 8 -171.9871523 -0.974273E-07 0.513E-04 0.11 19.7 T 9 -171.9871523 -0.115950E-07 0.255E-04 0.11 39.6 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.032 sec * total energy : -170.0181441 Eh change -0.4681014E-04 Eh gradient norm : 0.0028503 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0372477 α lambda -0.3053608E-04 maximum displ.: 0.0148035 α in ANC's #1, #3, #9, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -171.9882181 -0.171988E+03 0.105E-02 0.11 0.0 T 2 -171.9880601 0.158067E-03 0.365E-02 0.10 1.0 T 3 -171.9882195 -0.159455E-03 0.676E-03 0.11 1.5 T 4 -171.9882216 -0.205854E-05 0.664E-03 0.11 1.5 T 5 -171.9882244 -0.287315E-05 0.374E-03 0.11 2.7 T 6 -171.9882255 -0.103732E-05 0.957E-04 0.11 10.6 T 7 -171.9882255 -0.844318E-08 0.484E-04 0.11 20.9 T 8 -171.9882255 -0.672901E-08 0.226E-04 0.11 44.8 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.032 sec * total energy : -170.0181698 Eh change -0.2566306E-04 Eh gradient norm : 0.0016580 Eh/α predicted -0.1566600E-04 ( -38.96%) displ. norm : 0.1860347 α lambda -0.6623141E-04 maximum displ.: 0.0766275 α in ANC's #1, #3, #9, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -171.9901649 -0.171990E+03 0.408E-02 0.11 0.0 T 2 -171.9868801 0.328485E-02 0.153E-01 0.10 1.0 T 3 -171.9902541 -0.337400E-02 0.229E-02 0.11 1.0 T 4 -171.9902657 -0.116078E-04 0.263E-02 0.10 1.0 T 5 -171.9902716 -0.587798E-05 0.174E-02 0.11 1.0 T 6 -171.9903051 -0.335459E-04 0.426E-03 0.11 2.4 T 7 -171.9903055 -0.350273E-06 0.210E-03 0.10 4.8 T 8 -171.9903056 -0.142269E-06 0.884E-04 0.11 11.4 T 9 -171.9903056 -0.102337E-07 0.639E-04 0.11 15.8 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.031 sec * total energy : -170.0182175 Eh change -0.4775783E-04 Eh gradient norm : 0.0034320 Eh/α predicted -0.3362546E-04 ( -29.59%) displ. norm : 0.0591694 α lambda -0.2550247E-04 maximum displ.: 0.0273434 α in ANC's #1, #3, #9, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -171.9895372 -0.171990E+03 0.108E-02 0.11 0.0 T 2 -171.9894020 0.135164E-03 0.318E-02 0.10 1.0 T 3 -171.9895363 -0.134228E-03 0.786E-03 0.11 1.3 T 4 -171.9895401 -0.386300E-05 0.705E-03 0.10 1.4 T 5 -171.9895430 -0.284182E-05 0.162E-03 0.10 6.2 T 6 -171.9895430 -0.652905E-07 0.922E-04 0.10 11.0 T 7 -171.9895431 -0.895339E-07 0.483E-04 0.10 20.9 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.032 sec * total energy : -170.0182397 Eh change -0.2211853E-04 Eh gradient norm : 0.0026008 Eh/α predicted -0.1279705E-04 ( -42.14%) displ. norm : 0.2484901 α lambda -0.9572511E-04 maximum displ.: 0.1114535 α in ANC's #1, #3, #9, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -171.9862913 -0.171986E+03 0.352E-02 0.11 0.0 T 2 -171.9851633 0.112803E-02 0.824E-02 0.10 1.0 T 3 -171.9862700 -0.110670E-02 0.313E-02 0.11 1.0 T 4 -171.9863356 -0.656546E-04 0.214E-02 0.10 1.0 T 5 -171.9863369 -0.130155E-05 0.104E-02 0.10 1.0 T 6 -171.9863397 -0.274679E-05 0.269E-03 0.10 3.8 T 7 -171.9863398 -0.174149E-06 0.121E-03 0.10 8.4 T 8 -171.9863399 -0.284019E-07 0.640E-04 0.10 15.8 T 9 -171.9863399 -0.888508E-08 0.370E-04 0.10 27.3 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.031 sec * total energy : -170.0183040 Eh change -0.6430090E-04 Eh gradient norm : 0.0031231 Eh/α predicted -0.5082028E-04 ( -20.96%) displ. norm : 0.2388310 α lambda -0.5813915E-04 maximum displ.: 0.1095927 α in ANC's #1, #3, #9, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -171.9854096 -0.171985E+03 0.320E-02 0.10 0.0 T 2 -171.9849073 0.502353E-03 0.608E-02 0.10 1.0 T 3 -171.9853290 -0.421771E-03 0.299E-02 0.11 1.0 T 4 -171.9854225 -0.934566E-04 0.234E-02 0.10 1.0 T 5 -171.9854311 -0.858899E-05 0.492E-03 0.10 2.1 T 6 -171.9854320 -0.886583E-06 0.154E-03 0.10 6.6 T 7 -171.9854320 -0.455905E-07 0.111E-03 0.10 9.1 T 8 -171.9854320 0.406930E-07 0.759E-04 0.10 13.3 T 9 -171.9854320 -0.516990E-07 0.267E-04 0.10 37.8 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.032 sec * total energy : -170.0183483 Eh change -0.4431050E-04 Eh gradient norm : 0.0042726 Eh/α predicted -0.3072806E-04 ( -30.65%) displ. norm : 0.2911523 α lambda -0.7014457E-04 maximum displ.: 0.1356733 α in ANC's #1, #3, #9, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -171.9856002 -0.171986E+03 0.376E-02 0.10 0.0 T 2 -171.9853114 0.288828E-03 0.483E-02 0.10 1.0 T 3 -171.9852659 0.455172E-04 0.495E-02 0.11 1.0 T 4 -171.9856106 -0.344703E-03 0.268E-02 0.10 1.0 T 5 -171.9856142 -0.361131E-05 0.662E-03 0.10 1.5 T 6 -171.9856152 -0.995150E-06 0.230E-03 0.10 4.4 T 7 -171.9856153 -0.128368E-06 0.107E-03 0.10 9.4 T 8 -171.9856153 0.777513E-08 0.789E-04 0.10 12.8 T 9 -171.9856153 -0.140541E-07 0.361E-04 0.10 28.0 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.032 sec * total energy : -170.0184075 Eh change -0.5928532E-04 Eh gradient norm : 0.0041666 Eh/α predicted -0.3804590E-04 ( -35.83%) displ. norm : 0.3978276 α lambda -0.1055154E-03 maximum displ.: 0.1897418 α in ANC's #1, #3, #9, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -171.9873811 -0.171987E+03 0.527E-02 0.10 0.0 T 2 -171.9872280 0.153111E-03 0.496E-02 0.10 1.0 T 3 -171.9866508 0.577143E-03 0.702E-02 0.11 1.0 T 4 -171.9871990 -0.548194E-03 0.510E-02 0.10 1.0 T 5 -171.9873905 -0.191511E-03 0.967E-03 0.10 1.0 T 6 -171.9873948 -0.423961E-05 0.368E-03 0.10 2.7 T 7 -171.9873952 -0.446828E-06 0.154E-03 0.10 6.6 T 8 -171.9873952 0.591044E-08 0.138E-03 0.10 7.3 T 9 -171.9873952 0.129989E-07 0.735E-04 0.10 13.7 T 10 -171.9873953 -0.837718E-07 0.239E-04 0.10 42.3 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.032 sec * total energy : -170.0184902 Eh change -0.8267322E-04 Eh gradient norm : 0.0026856 Eh/α predicted -0.6110820E-04 ( -26.08%) displ. norm : 0.4147514 α lambda -0.8478361E-04 maximum displ.: 0.2003015 α in ANC's #1, #9, #3, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -171.9885292 -0.171989E+03 0.565E-02 0.10 0.0 T 2 -171.9883827 0.146491E-03 0.522E-02 0.09 1.0 T 3 -171.9877823 0.600341E-03 0.708E-02 0.11 1.0 T 4 -171.9882122 -0.429879E-03 0.608E-02 0.09 1.0 T 5 -171.9885377 -0.325526E-03 0.114E-02 0.10 1.0 T 6 -171.9885433 -0.558947E-05 0.391E-03 0.10 2.6 T 7 -171.9885441 -0.751129E-06 0.175E-03 0.10 5.8 T 8 -171.9885441 -0.351175E-07 0.145E-03 0.10 7.0 T 9 -171.9885441 0.494051E-07 0.812E-04 0.10 12.4 T 10 -171.9885442 -0.103057E-06 0.262E-04 0.10 38.6 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.031 sec * total energy : -170.0185572 Eh change -0.6698270E-04 Eh gradient norm : 0.0026386 Eh/α predicted -0.4968494E-04 ( -25.82%) displ. norm : 0.4133956 α lambda -0.8103934E-04 maximum displ.: 0.2020357 α in ANC's #1, #9, #3, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -171.9900048 -0.171990E+03 0.567E-02 0.10 0.0 T 2 -171.9898105 0.194287E-03 0.552E-02 0.09 1.0 T 3 -171.9891953 0.615208E-03 0.733E-02 0.11 1.0 T 4 -171.9897381 -0.542756E-03 0.598E-02 0.09 1.0 T 5 -171.9900166 -0.278517E-03 0.119E-02 0.10 1.0 T 6 -171.9900202 -0.365359E-05 0.406E-03 0.10 2.5 T 7 -171.9900213 -0.105560E-05 0.183E-03 0.10 5.5 T 8 -171.9900213 0.111504E-08 0.134E-03 0.10 7.5 T 9 -171.9900213 0.343731E-07 0.784E-04 0.10 12.9 T 10 -171.9900213 -0.916464E-07 0.249E-04 0.10 40.6 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.032 sec * total energy : -170.0186258 Eh change -0.6858162E-04 Eh gradient norm : 0.0027895 Eh/α predicted -0.4744458E-04 ( -30.82%) displ. norm : 0.5723077 α lambda -0.1102626E-03 maximum displ.: 0.2772823 α in ANC's #1, #9, #3, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -171.9894996 -0.171989E+03 0.800E-02 0.09 0.0 T 2 -171.9893728 0.126835E-03 0.696E-02 0.09 1.0 T 3 -171.9886757 0.697068E-03 0.817E-02 0.11 1.0 T 4 -171.9875297 0.114596E-02 0.122E-01 0.08 1.0 T 5 -171.9895008 -0.197108E-02 0.202E-02 0.10 1.0 T 6 -171.9895211 -0.202430E-04 0.575E-03 0.09 1.8 T 7 -171.9895227 -0.161343E-05 0.290E-03 0.09 3.5 T 8 -171.9895231 -0.400113E-06 0.177E-03 0.09 5.7 T 9 -171.9895230 0.121616E-06 0.112E-03 0.09 9.1 T 10 -171.9895231 -0.186771E-06 0.365E-04 0.09 27.7 T 11 -171.9895231 -0.111933E-08 0.221E-04 0.09 45.8 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.031 sec * total energy : -170.0187115 Eh change -0.8567520E-04 Eh gradient norm : 0.0042806 Eh/α predicted -0.7319049E-04 ( -14.57%) displ. norm : 0.4055021 α lambda -0.1251249E-03 maximum displ.: 0.1943380 α in ANC's #9, #1, #3, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -171.9930510 -0.171993E+03 0.568E-02 0.10 0.0 T 2 -171.9916153 0.143571E-02 0.988E-02 0.08 1.0 T 3 -171.9926507 -0.103542E-02 0.602E-02 0.10 1.0 T 4 -171.9930953 -0.444592E-03 0.489E-02 0.09 1.0 T 5 -171.9931047 -0.936673E-05 0.148E-02 0.09 1.0 T 6 -171.9931123 -0.763135E-05 0.459E-03 0.09 2.2 T 7 -171.9931128 -0.455792E-06 0.210E-03 0.09 4.8 T 8 -171.9931128 -0.567005E-07 0.119E-03 0.09 8.5 T 9 -171.9931128 -0.650488E-08 0.545E-04 0.09 18.5 T 10 -171.9931128 -0.834586E-08 0.227E-04 0.09 44.6 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.032 sec * total energy : -170.0187825 Eh change -0.7102932E-04 Eh gradient norm : 0.0048584 Eh/α predicted -0.7285514E-04 ( 2.57%) displ. norm : 0.4491192 α lambda -0.9886784E-04 maximum displ.: 0.2199176 α in ANC's #9, #1, #3, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -171.9897540 -0.171990E+03 0.639E-02 0.09 0.0 T 2 -171.9895697 0.184320E-03 0.597E-02 0.08 1.0 T 3 -171.9888455 0.724186E-03 0.785E-02 0.11 1.0 T 4 -171.9890181 -0.172637E-03 0.906E-02 0.08 1.0 T 5 -171.9897572 -0.739027E-03 0.147E-02 0.09 1.0 T 6 -171.9897732 -0.160494E-04 0.442E-03 0.09 2.3 T 7 -171.9897735 -0.278630E-06 0.245E-03 0.09 4.1 T 8 -171.9897741 -0.647395E-06 0.110E-03 0.09 9.2 T 9 -171.9897742 -0.140813E-07 0.618E-04 0.09 16.3 T 10 -171.9897742 -0.413772E-08 0.320E-04 0.09 31.6 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.032 sec * total energy : -170.0188461 Eh change -0.6364400E-04 Eh gradient norm : 0.0039590 Eh/α predicted -0.5940999E-04 ( -6.65%) displ. norm : 0.1996284 α lambda -0.8657145E-04 maximum displ.: 0.1027603 α in ANC's #9, #1, #10, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -171.9899617 -0.171990E+03 0.327E-02 0.10 0.0 T 2 -171.9883355 0.162620E-02 0.977E-02 0.08 1.0 T 3 -171.9900038 -0.166826E-02 0.218E-02 0.09 1.0 T 4 -171.9900094 -0.564049E-05 0.314E-02 0.09 1.0 T 5 -171.9900155 -0.612715E-05 0.983E-03 0.09 1.0 T 6 -171.9900203 -0.477357E-05 0.272E-03 0.09 3.7 T 7 -171.9900206 -0.269088E-06 0.909E-04 0.09 11.1 T 8 -171.9900206 0.685134E-09 0.656E-04 0.09 15.4 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.032 sec * total energy : -170.0189134 Eh change -0.6722156E-04 Eh gradient norm : 0.0033182 Eh/α predicted -0.4501118E-04 ( -33.04%) displ. norm : 0.3249548 α lambda -0.1122770E-03 maximum displ.: 0.1680683 α in ANC's #9, #10, #1, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -171.9893959 -0.171989E+03 0.518E-02 0.10 0.0 T 2 -171.9863305 0.306546E-02 0.136E-01 0.08 1.0 T 3 -171.9893853 -0.305488E-02 0.412E-02 0.10 1.0 T 4 -171.9894847 -0.993636E-04 0.509E-02 0.09 1.0 T 5 -171.9894913 -0.660732E-05 0.165E-02 0.09 1.0 T 6 -171.9895100 -0.186872E-04 0.399E-03 0.09 2.5 T 7 -171.9895108 -0.777732E-06 0.159E-03 0.09 6.3 T 8 -171.9895108 -0.331422E-07 0.994E-04 0.09 10.2 T 9 -171.9895108 0.276199E-08 0.600E-04 0.09 16.8 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.031 sec * total energy : -170.0189953 Eh change -0.8191504E-04 Eh gradient norm : 0.0030627 Eh/α predicted -0.6206735E-04 ( -24.23%) displ. norm : 0.3537621 α lambda -0.8688713E-04 maximum displ.: 0.1870212 α in ANC's #9, #10, #1, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -171.9887526 -0.171989E+03 0.529E-02 0.10 0.0 T 2 -171.9874372 0.131534E-02 0.941E-02 0.08 1.0 T 3 -171.9884712 -0.103403E-02 0.523E-02 0.10 1.0 T 4 -171.9887594 -0.288132E-03 0.595E-02 0.09 1.0 T 5 -171.9887990 -0.396663E-04 0.126E-02 0.09 1.0 T 6 -171.9888103 -0.112517E-04 0.323E-03 0.09 3.1 T 7 -171.9888103 -0.905487E-08 0.211E-03 0.09 4.8 T 8 -171.9888107 -0.409035E-06 0.968E-04 0.09 10.4 T 9 -171.9888107 -0.261689E-07 0.441E-04 0.09 22.9 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.033 sec * total energy : -170.0190623 Eh change -0.6698558E-04 Eh gradient norm : 0.0034603 Eh/α predicted -0.4888265E-04 ( -27.03%) displ. norm : 0.3569485 α lambda -0.1030430E-03 maximum displ.: 0.1817723 α in ANC's #9, #10, #11, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -171.9891246 -0.171989E+03 0.530E-02 0.10 0.0 T 2 -171.9878890 0.123563E-02 0.930E-02 0.08 1.0 T 3 -171.9888488 -0.959786E-03 0.515E-02 0.11 1.0 T 4 -171.9891134 -0.264584E-03 0.591E-02 0.10 1.0 T 5 -171.9891656 -0.521949E-04 0.130E-02 0.10 1.0 T 6 -171.9891835 -0.179233E-04 0.318E-03 0.10 3.2 T 7 -171.9891838 -0.270476E-06 0.214E-03 0.10 4.7 T 8 -171.9891842 -0.380935E-06 0.115E-03 0.10 8.7 T 9 -171.9891842 -0.117961E-07 0.422E-04 0.10 23.9 T 10 -171.9891842 -0.524392E-08 0.220E-04 0.10 45.8 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.031 sec * total energy : -170.0191374 Eh change -0.7519246E-04 Eh gradient norm : 0.0038415 Eh/α predicted -0.5809191E-04 ( -22.74%) displ. norm : 0.4452779 α lambda -0.1013964E-03 maximum displ.: 0.2372479 α in ANC's #9, #10, #1, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -171.9875088 -0.171988E+03 0.631E-02 0.10 0.0 T 2 -171.9874675 0.412756E-04 0.635E-02 0.10 1.0 T 3 -171.9874334 0.341115E-04 0.593E-02 0.09 1.0 T 4 -171.9870627 0.370729E-03 0.546E-02 0.11 1.0 T 5 -171.9873962 -0.333452E-03 0.280E-02 0.09 1.0 T 6 -171.9875253 -0.129167E-03 0.383E-03 0.10 2.6 T 7 -171.9875261 -0.758404E-06 0.211E-03 0.10 4.8 T 8 -171.9875265 -0.420522E-06 0.116E-03 0.10 8.7 T 9 -171.9875265 -0.280638E-07 0.431E-04 0.10 23.4 T 10 -171.9875265 0.203397E-08 0.390E-04 0.10 25.9 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.032 sec * total energy : -170.0192053 Eh change -0.6785572E-04 Eh gradient norm : 0.0046054 Eh/α predicted -0.6075398E-04 ( -10.47%) displ. norm : 0.2681135 α lambda -0.1360170E-03 maximum displ.: 0.1238405 α in ANC's #10, #11, #9, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -171.9935273 -0.171994E+03 0.404E-02 0.10 0.0 T 2 -171.9934712 0.561805E-04 0.459E-02 0.10 1.0 T 3 -171.9934138 0.573128E-04 0.392E-02 0.10 1.0 T 4 -171.9932793 0.134588E-03 0.435E-02 0.11 1.0 T 5 -171.9935222 -0.242917E-03 0.137E-02 0.10 1.0 T 6 -171.9935372 -0.149884E-04 0.488E-03 0.10 2.1 T 7 -171.9935403 -0.314924E-05 0.213E-03 0.10 4.7 T 8 -171.9935404 -0.707228E-07 0.722E-04 0.10 14.0 T 9 -171.9935404 0.835641E-08 0.425E-04 0.10 23.8 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.032 sec * total energy : -170.0192553 Eh change -0.4996196E-04 Eh gradient norm : 0.0043841 Eh/α predicted -0.7290003E-04 ( 45.91%) displ. norm : 0.3108083 α lambda -0.1017789E-03 maximum displ.: 0.1567705 α in ANC's #9, #1, #10, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -171.9897543 -0.171990E+03 0.454E-02 0.10 0.0 T 2 -171.9897255 0.287749E-04 0.482E-02 0.10 1.0 T 3 -171.9896945 0.310554E-04 0.407E-02 0.10 1.0 T 4 -171.9894461 0.248361E-03 0.458E-02 0.11 1.0 T 5 -171.9896882 -0.242107E-03 0.223E-02 0.09 1.0 T 6 -171.9897642 -0.759590E-04 0.371E-03 0.10 2.7 T 7 -171.9897647 -0.527106E-06 0.169E-03 0.10 6.0 T 8 -171.9897647 -0.278369E-07 0.923E-04 0.10 10.9 T 9 -171.9897648 -0.732109E-08 0.369E-04 0.10 27.4 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.032 sec * total energy : -170.0193127 Eh change -0.5741408E-04 Eh gradient norm : 0.0042646 Eh/α predicted -0.5580939E-04 ( -2.79%) displ. norm : 0.1436240 α lambda -0.7169956E-04 maximum displ.: 0.0621933 α in ANC's #9, #10, #1, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -171.9891274 -0.171989E+03 0.294E-02 0.09 0.0 T 2 -171.9885092 0.618273E-03 0.760E-02 0.11 1.0 T 3 -171.9891283 -0.619122E-03 0.190E-02 0.09 1.0 T 4 -171.9891157 0.125467E-04 0.208E-02 0.10 1.0 T 5 -171.9891494 -0.336657E-04 0.118E-02 0.10 1.0 T 6 -171.9891646 -0.152079E-04 0.300E-03 0.10 3.4 T 7 -171.9891648 -0.178605E-06 0.122E-03 0.10 8.3 T 8 -171.9891648 -0.270771E-07 0.564E-04 0.10 17.9 T 9 -171.9891648 -0.353839E-08 0.303E-04 0.10 33.3 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.032 sec * total energy : -170.0193634 Eh change -0.5072615E-04 Eh gradient norm : 0.0036388 Eh/α predicted -0.3659045E-04 ( -27.87%) displ. norm : 0.1888781 α lambda -0.7569033E-04 maximum displ.: 0.0852914 α in ANC's #10, #11, #9, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -171.9906785 -0.171991E+03 0.336E-02 0.09 0.0 T 2 -171.9901873 0.491218E-03 0.726E-02 0.11 1.0 T 3 -171.9905606 -0.373389E-03 0.334E-02 0.09 1.0 T 4 -171.9906781 -0.117488E-03 0.183E-02 0.10 1.0 T 5 -171.9906943 -0.161769E-04 0.113E-02 0.10 1.0 T 6 -171.9907074 -0.130740E-04 0.320E-03 0.10 3.2 T 7 -171.9907077 -0.318913E-06 0.132E-03 0.10 7.7 T 8 -171.9907078 -0.851290E-07 0.552E-04 0.10 18.3 T 9 -171.9907078 0.373524E-08 0.312E-04 0.10 32.4 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.032 sec * total energy : -170.0194147 Eh change -0.5131551E-04 Eh gradient norm : 0.0029141 Eh/α predicted -0.3919757E-04 ( -23.61%) displ. norm : 0.3065906 α lambda -0.5330834E-04 maximum displ.: 0.1420264 α in ANC's #10, #9, #11, ... * RMSD in coord.: 0.5861990 α energy gain -0.1317420E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0095135523741337E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010130 0.010298 0.010334 0.010434 0.010550 0.010714 0.010853 0.010978 0.011088 0.011238 0.011309 Highest eigenvalues 2.140434 2.150233 2.161684 2.167186 2.174563 2.460759 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -171.9908715 -0.171991E+03 0.436E-02 0.10 0.0 T 2 -171.9904980 0.373528E-03 0.727E-02 0.11 1.0 T 3 -171.9907026 -0.204652E-03 0.420E-02 0.09 1.0 T 4 -171.9905973 0.105291E-03 0.448E-02 0.11 1.0 T 5 -171.9908774 -0.280057E-03 0.159E-02 0.10 1.0 T 6 -171.9908979 -0.205085E-04 0.383E-03 0.10 2.6 T 7 -171.9908986 -0.660395E-06 0.156E-03 0.10 6.5 T 8 -171.9908987 -0.133281E-06 0.667E-04 0.10 15.1 T 9 -171.9908987 0.781722E-08 0.407E-04 0.10 24.8 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.031 sec * total energy : -170.0194547 Eh change -0.4001384E-04 Eh gradient norm : 0.0029699 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0315382 α lambda -0.2689493E-04 maximum displ.: 0.0125836 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -171.9923186 -0.171992E+03 0.714E-03 0.10 0.0 T 2 -171.9922951 0.234830E-04 0.145E-02 0.10 1.0 T 3 -171.9923160 -0.208615E-04 0.653E-03 0.10 1.5 T 4 -171.9923188 -0.280253E-05 0.462E-03 0.10 2.2 T 5 -171.9923179 0.861794E-06 0.441E-03 0.10 2.3 T 6 -171.9923202 -0.230727E-05 0.100E-03 0.10 10.1 T 7 -171.9923203 -0.452374E-07 0.442E-04 0.10 22.8 T 8 -171.9923203 -0.210929E-08 0.220E-04 0.10 46.0 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.032 sec * total energy : -170.0194759 Eh change -0.2116706E-04 Eh gradient norm : 0.0013428 Eh/α predicted -0.1357993E-04 ( -35.84%) displ. norm : 0.1274097 α lambda -0.4020984E-04 maximum displ.: 0.0541123 α in ANC's #3, #2, #5, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -171.9945877 -0.171995E+03 0.305E-02 0.10 0.0 T 2 -171.9942820 0.305662E-03 0.617E-02 0.09 1.0 T 3 -171.9945027 -0.220692E-03 0.277E-02 0.10 1.0 T 4 -171.9945009 0.180207E-05 0.261E-02 0.09 1.0 T 5 -171.9945963 -0.953928E-04 0.115E-02 0.10 1.0 T 6 -171.9946070 -0.106768E-04 0.298E-03 0.10 3.4 T 7 -171.9946070 -0.194253E-07 0.139E-03 0.10 7.3 T 8 -171.9946071 -0.723686E-07 0.825E-04 0.10 12.2 T 9 -171.9946071 -0.119234E-07 0.294E-04 0.10 34.4 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.033 sec * total energy : -170.0195006 Eh change -0.2465296E-04 Eh gradient norm : 0.0032523 Eh/α predicted -0.2025014E-04 ( -17.86%) displ. norm : 0.0513239 α lambda -0.2364120E-04 maximum displ.: 0.0224513 α in ANC's #3, #2, #5, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -171.9938028 -0.171994E+03 0.136E-02 0.10 0.0 T 2 -171.9938023 0.495748E-06 0.181E-02 0.10 1.0 T 3 -171.9938034 -0.104187E-05 0.596E-03 0.10 1.7 T 4 -171.9937855 0.178718E-04 0.106E-02 0.10 1.0 T 5 -171.9938033 -0.178295E-04 0.230E-03 0.10 4.4 T 6 -171.9938038 -0.479459E-06 0.822E-04 0.10 12.3 T 7 -171.9938038 -0.223258E-07 0.685E-04 0.10 14.7 T SCC iter. ... 0 min, 0.061 sec gradient ... 0 min, 0.032 sec * total energy : -170.0195167 Eh change -0.1611818E-04 Eh gradient norm : 0.0026671 Eh/α predicted -0.1185249E-04 ( -26.47%) displ. norm : 0.0912262 α lambda -0.3270782E-04 maximum displ.: 0.0402938 α in ANC's #3, #2, #5, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -171.9919819 -0.171992E+03 0.144E-02 0.10 0.0 T 2 -171.9919487 0.331371E-04 0.226E-02 0.10 1.0 T 3 -171.9919629 -0.141204E-04 0.133E-02 0.10 1.0 T 4 -171.9919498 0.130267E-04 0.153E-02 0.10 1.0 T 5 -171.9919825 -0.327086E-04 0.496E-03 0.10 2.0 T 6 -171.9919842 -0.165002E-05 0.175E-03 0.10 5.8 T 7 -171.9919845 -0.328609E-06 0.301E-04 0.10 33.6 T 8 -171.9919845 -0.170331E-08 0.245E-04 0.10 41.2 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.032 sec * total energy : -170.0195424 Eh change -0.2575717E-04 Eh gradient norm : 0.0015207 Eh/α predicted -0.1649024E-04 ( -35.98%) displ. norm : 0.2628267 α lambda -0.4297892E-04 maximum displ.: 0.1159103 α in ANC's #3, #2, #5, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -171.9892274 -0.171989E+03 0.390E-02 0.09 0.0 T 2 -171.9890434 0.184014E-03 0.514E-02 0.10 1.0 T 3 -171.9890091 0.342686E-04 0.427E-02 0.09 1.0 T 4 -171.9890571 -0.479770E-04 0.383E-02 0.10 1.0 T 5 -171.9892322 -0.175083E-03 0.106E-02 0.09 1.0 T 6 -171.9892399 -0.774473E-05 0.460E-03 0.10 2.2 T 7 -171.9892428 -0.285887E-05 0.909E-04 0.10 11.1 T 8 -171.9892428 -0.213113E-07 0.714E-04 0.10 14.1 T 9 -171.9892428 -0.517610E-08 0.410E-04 0.10 24.6 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.032 sec * total energy : -170.0195809 Eh change -0.3847035E-04 Eh gradient norm : 0.0037083 Eh/α predicted -0.2215530E-04 ( -42.41%) displ. norm : 0.1180302 α lambda -0.2679512E-04 maximum displ.: 0.0537951 α in ANC's #2, #3, #5, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -171.9897270 -0.171990E+03 0.167E-02 0.10 0.0 T 2 -171.9897136 0.133461E-04 0.184E-02 0.10 1.0 T 3 -171.9896903 0.233300E-04 0.173E-02 0.09 1.0 T 4 -171.9896695 0.207705E-04 0.206E-02 0.10 1.0 T 5 -171.9897281 -0.585845E-04 0.258E-03 0.10 3.9 T 6 -171.9897283 -0.127817E-06 0.892E-04 0.10 11.3 T 7 -171.9897283 -0.517744E-07 0.428E-04 0.10 23.6 T SCC iter. ... 0 min, 0.061 sec gradient ... 0 min, 0.031 sec * total energy : -170.0196055 Eh change -0.2461608E-04 Eh gradient norm : 0.0033384 Eh/α predicted -0.1358675E-04 ( -44.81%) displ. norm : 0.3520903 α lambda -0.8822899E-04 maximum displ.: 0.1624063 α in ANC's #2, #3, #5, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -171.9918560 -0.171992E+03 0.501E-02 0.09 0.0 T 2 -171.9917587 0.973502E-04 0.569E-02 0.10 1.0 T 3 -171.9916020 0.156645E-03 0.468E-02 0.09 1.0 T 4 -171.9912667 0.335288E-03 0.641E-02 0.11 1.0 T 5 -171.9918555 -0.588712E-03 0.128E-02 0.10 1.0 T 6 -171.9918665 -0.110773E-04 0.233E-03 0.10 4.3 T 7 -171.9918663 0.185567E-06 0.184E-03 0.10 5.5 T 8 -171.9918667 -0.313145E-06 0.846E-04 0.10 11.9 T 9 -171.9918666 0.171183E-07 0.575E-04 0.10 17.6 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.032 sec * total energy : -170.0196768 Eh change -0.7124608E-04 Eh gradient norm : 0.0018395 Eh/α predicted -0.4959968E-04 ( -30.38%) displ. norm : 0.7641925 α lambda -0.9231830E-04 maximum displ.: 0.3560434 α in ANC's #2, #3, #5, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -171.9914214 -0.171991E+03 0.109E-01 0.09 0.0 T 2 -171.9897952 0.162619E-02 0.155E-01 0.12 1.0 T 3 -171.9897541 0.410817E-04 0.113E-01 0.08 1.0 T 4 -171.9899378 -0.183745E-03 0.114E-01 0.12 1.0 T 5 -171.9914231 -0.148526E-02 0.310E-02 0.10 1.0 T 6 -171.9915346 -0.111512E-03 0.872E-03 0.10 1.2 T 7 -171.9915372 -0.257473E-05 0.518E-03 0.10 2.0 T 8 -171.9915410 -0.385083E-05 0.245E-03 0.09 4.1 T 9 -171.9915410 0.633721E-07 0.180E-03 0.09 5.6 T 10 -171.9915414 -0.449496E-06 0.682E-04 0.09 14.8 T 11 -171.9915414 -0.405436E-09 0.351E-04 0.09 28.8 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.032 sec * total energy : -170.0197703 Eh change -0.9349669E-04 Eh gradient norm : 0.0043907 Eh/α predicted -0.5814175E-04 ( -37.81%) displ. norm : 0.2854184 α lambda -0.6709654E-04 maximum displ.: 0.1416696 α in ANC's #2, #5, #3, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -171.9929293 -0.171993E+03 0.373E-02 0.09 0.0 T 2 -171.9929262 0.309620E-05 0.404E-02 0.09 1.0 T 3 -171.9929314 -0.516998E-05 0.203E-02 0.09 1.0 T 4 -171.9928867 0.447122E-04 0.272E-02 0.09 1.0 T 5 -171.9928932 -0.648415E-05 0.153E-02 0.10 1.0 T 6 -171.9929326 -0.394530E-04 0.268E-03 0.09 3.8 T 7 -171.9929337 -0.108953E-05 0.108E-03 0.09 9.4 T 8 -171.9929337 -0.325002E-08 0.744E-04 0.09 13.6 T 9 -171.9929337 -0.309853E-07 0.276E-04 0.09 36.6 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.032 sec * total energy : -170.0198239 Eh change -0.5360312E-04 Eh gradient norm : 0.0029499 Eh/α predicted -0.3628161E-04 ( -32.31%) displ. norm : 0.4291420 α lambda -0.7985853E-04 maximum displ.: 0.2133416 α in ANC's #2, #5, #3, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -171.9929402 -0.171993E+03 0.554E-02 0.09 0.0 T 2 -171.9929361 0.401715E-05 0.553E-02 0.09 1.0 T 3 -171.9929451 -0.898965E-05 0.317E-02 0.09 1.0 T 4 -171.9929269 0.182506E-04 0.228E-02 0.10 1.0 T 5 -171.9929087 0.181407E-04 0.147E-02 0.09 1.0 T 6 -171.9929469 -0.381540E-04 0.356E-03 0.09 2.8 T 7 -171.9929479 -0.100165E-05 0.129E-03 0.09 7.8 T 8 -171.9929479 0.263738E-07 0.113E-03 0.09 9.0 T 9 -171.9929479 -0.483498E-07 0.364E-04 0.09 27.8 T 10 -171.9929479 -0.177627E-08 0.240E-04 0.09 42.0 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.033 sec * total energy : -170.0198863 Eh change -0.6244946E-04 Eh gradient norm : 0.0022852 Eh/α predicted -0.4729068E-04 ( -24.27%) displ. norm : 0.3294685 α lambda -0.6481462E-04 maximum displ.: 0.1707655 α in ANC's #2, #5, #3, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -171.9938262 -0.171994E+03 0.403E-02 0.10 0.0 T 2 -171.9929779 0.848323E-03 0.757E-02 0.08 1.0 T 3 -171.9935845 -0.606587E-03 0.490E-02 0.10 1.0 T 4 -171.9938598 -0.275332E-03 0.231E-02 0.09 1.0 T 5 -171.9938487 0.111018E-04 0.125E-02 0.10 1.0 T 6 -171.9938628 -0.141613E-04 0.218E-03 0.09 4.6 T 7 -171.9938631 -0.275103E-06 0.912E-04 0.09 11.1 T 8 -171.9938631 -0.124940E-07 0.876E-04 0.09 11.5 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.032 sec * total energy : -170.0199334 Eh change -0.4711795E-04 Eh gradient norm : 0.0022017 Eh/α predicted -0.3592952E-04 ( -23.75%) displ. norm : 0.2890650 α lambda -0.4033896E-04 maximum displ.: 0.1512019 α in ANC's #2, #5, #3, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -171.9929750 -0.171993E+03 0.357E-02 0.10 0.0 T 2 -171.9926501 0.324973E-03 0.498E-02 0.09 1.0 T 3 -171.9926479 0.218256E-05 0.506E-02 0.10 1.0 T 4 -171.9929885 -0.340632E-03 0.222E-02 0.09 1.0 T 5 -171.9929833 0.518582E-05 0.928E-03 0.10 1.1 T 6 -171.9929915 -0.815934E-05 0.198E-03 0.09 5.1 T 7 -171.9929916 -0.139310E-06 0.916E-04 0.09 11.0 T 8 -171.9929917 -0.553842E-07 0.824E-04 0.09 12.3 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.032 sec * total energy : -170.0199631 Eh change -0.2963321E-04 Eh gradient norm : 0.0017135 Eh/α predicted -0.2185903E-04 ( -26.23%) displ. norm : 0.2546031 α lambda -0.3585750E-04 maximum displ.: 0.1350308 α in ANC's #2, #5, #6, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -171.9948153 -0.171995E+03 0.411E-02 0.10 0.0 T 2 -171.9897260 0.508930E-02 0.173E-01 0.08 1.0 T 3 -171.9949822 -0.525621E-02 0.207E-02 0.10 1.0 T 4 -171.9949819 0.235894E-06 0.175E-02 0.10 1.0 T 5 -171.9949900 -0.808602E-05 0.173E-02 0.10 1.0 T 6 -171.9949984 -0.841250E-05 0.478E-03 0.09 2.1 T 7 -171.9950015 -0.311711E-05 0.156E-03 0.09 6.5 T 8 -171.9950018 -0.229597E-06 0.972E-04 0.10 10.4 T 9 -171.9950018 -0.392388E-07 0.483E-04 0.10 20.9 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.032 sec * total energy : -170.0199898 Eh change -0.2673995E-04 Eh gradient norm : 0.0035109 Eh/α predicted -0.1844858E-04 ( -31.01%) displ. norm : 0.1015432 α lambda -0.2340576E-04 maximum displ.: 0.0578886 α in ANC's #2, #5, #6, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -171.9937212 -0.171994E+03 0.143E-02 0.10 0.0 T 2 -171.9935753 0.145899E-03 0.313E-02 0.09 1.0 T 3 -171.9936997 -0.124423E-03 0.158E-02 0.10 1.0 T 4 -171.9937266 -0.269014E-04 0.836E-03 0.10 1.2 T 5 -171.9937261 0.460816E-06 0.530E-03 0.10 1.9 T 6 -171.9937280 -0.189855E-05 0.138E-03 0.09 7.3 T 7 -171.9937283 -0.285572E-06 0.346E-04 0.10 29.2 T 8 -171.9937283 -0.416287E-08 0.231E-04 0.10 43.7 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.031 sec * total energy : -170.0200072 Eh change -0.1741593E-04 Eh gradient norm : 0.0017951 Eh/α predicted -0.1182493E-04 ( -32.10%) displ. norm : 0.1301578 α lambda -0.2625164E-04 maximum displ.: 0.0649571 α in ANC's #2, #10, #5, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -171.9929797 -0.171993E+03 0.221E-02 0.10 0.0 T 2 -171.9923124 0.667375E-03 0.670E-02 0.08 1.0 T 3 -171.9929821 -0.669709E-03 0.169E-02 0.10 1.0 T 4 -171.9930067 -0.246188E-04 0.117E-02 0.09 1.0 T 5 -171.9929998 0.684428E-05 0.104E-02 0.10 1.0 T 6 -171.9930103 -0.104160E-04 0.306E-03 0.09 3.3 T 7 -171.9930111 -0.790803E-06 0.801E-04 0.09 12.6 T 8 -171.9930111 -0.200964E-08 0.607E-04 0.09 16.6 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.033 sec * total energy : -170.0200312 Eh change -0.2393155E-04 Eh gradient norm : 0.0018949 Eh/α predicted -0.1322826E-04 ( -44.72%) displ. norm : 0.1056830 α lambda -0.1526971E-04 maximum displ.: 0.0400760 α in ANC's #3, #2, #10, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -171.9931957 -0.171993E+03 0.188E-02 0.10 0.0 T 2 -171.9927543 0.441445E-03 0.546E-02 0.08 1.0 T 3 -171.9932044 -0.450147E-03 0.122E-02 0.10 1.0 T 4 -171.9932106 -0.617198E-05 0.102E-02 0.09 1.0 T 5 -171.9932126 -0.203528E-05 0.736E-03 0.10 1.4 T 6 -171.9932156 -0.294914E-05 0.307E-03 0.09 3.3 T 7 -171.9932166 -0.104354E-05 0.586E-04 0.09 17.2 T 8 -171.9932167 -0.139787E-07 0.439E-04 0.09 23.0 T 9 -171.9932167 -0.573266E-08 0.248E-04 0.09 40.7 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.032 sec * total energy : -170.0200472 Eh change -0.1600732E-04 Eh gradient norm : 0.0017809 Eh/α predicted -0.7676642E-05 ( -52.04%) displ. norm : 0.1474594 α lambda -0.1847883E-04 maximum displ.: 0.0559325 α in ANC's #2, #3, #10, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -171.9938936 -0.171994E+03 0.206E-02 0.09 0.0 T 2 -171.9938907 0.292768E-05 0.169E-02 0.09 1.0 T 3 -171.9938843 0.632245E-05 0.165E-02 0.10 1.0 T 4 -171.9938439 0.404133E-04 0.226E-02 0.09 1.0 T 5 -171.9938838 -0.399255E-04 0.916E-03 0.10 1.1 T 6 -171.9938971 -0.132125E-04 0.368E-03 0.09 2.7 T 7 -171.9938989 -0.184262E-05 0.639E-04 0.09 15.8 T 8 -171.9938989 -0.457050E-08 0.516E-04 0.09 19.6 T 9 -171.9938989 -0.329973E-08 0.312E-04 0.09 32.3 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.031 sec * total energy : -170.0200630 Eh change -0.1586197E-04 Eh gradient norm : 0.0015294 Eh/α predicted -0.9332693E-05 ( -41.16%) displ. norm : 0.0717484 α lambda -0.9377144E-05 maximum displ.: 0.0389063 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -171.9939166 -0.171994E+03 0.110E-02 0.09 0.0 T 2 -171.9938281 0.885078E-04 0.253E-02 0.10 1.0 T 3 -171.9939124 -0.843331E-04 0.915E-03 0.09 1.1 T 4 -171.9939182 -0.573552E-05 0.719E-03 0.09 1.4 T 5 -171.9939216 -0.347854E-05 0.263E-03 0.09 3.8 T 6 -171.9939219 -0.256051E-06 0.834E-04 0.09 12.1 T 7 -171.9939219 -0.369309E-07 0.350E-04 0.09 28.8 T SCC iter. ... 0 min, 0.061 sec gradient ... 0 min, 0.032 sec * total energy : -170.0200729 Eh change -0.9922112E-05 Eh gradient norm : 0.0007282 Eh/α predicted -0.4702486E-05 ( -52.61%) displ. norm : 0.0706273 α lambda -0.8390226E-05 maximum displ.: 0.0446019 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -171.9939414 -0.171994E+03 0.108E-02 0.09 0.0 T 2 -171.9938104 0.130984E-03 0.310E-02 0.10 1.0 T 3 -171.9939442 -0.133743E-03 0.693E-03 0.09 1.5 T 4 -171.9939457 -0.149834E-05 0.608E-03 0.09 1.7 T 5 -171.9939471 -0.144171E-05 0.402E-03 0.09 2.5 T 6 -171.9939484 -0.132928E-05 0.935E-04 0.09 10.8 T 7 -171.9939485 -0.844472E-07 0.563E-04 0.09 18.0 T 8 -171.9939485 -0.357699E-08 0.232E-04 0.09 43.6 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.034 sec * total energy : -170.0200819 Eh change -0.8994758E-05 Eh gradient norm : 0.0009527 Eh/α predicted -0.4207122E-05 ( -53.23%) displ. norm : 0.0827893 α lambda -0.8392961E-05 maximum displ.: 0.0537337 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -171.9939677 -0.171994E+03 0.104E-02 0.09 0.0 T 2 -171.9939089 0.588293E-04 0.232E-02 0.10 1.0 T 3 -171.9939654 -0.564999E-04 0.768E-03 0.09 1.3 T 4 -171.9939642 0.117413E-05 0.886E-03 0.09 1.1 T 5 -171.9939685 -0.434500E-05 0.444E-03 0.09 2.3 T 6 -171.9939710 -0.248467E-05 0.932E-04 0.09 10.8 T 7 -171.9939711 -0.556298E-07 0.479E-04 0.09 21.1 T 8 -171.9939711 -0.367987E-08 0.224E-04 0.09 45.2 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.032 sec * total energy : -170.0200911 Eh change -0.9207730E-05 Eh gradient norm : 0.0011818 Eh/α predicted -0.4214239E-05 ( -54.23%) displ. norm : 0.0948402 α lambda -0.8364902E-05 maximum displ.: 0.0623997 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -171.9937781 -0.171994E+03 0.100E-02 0.09 0.0 T 2 -171.9937751 0.302146E-05 0.814E-03 0.09 1.2 T 3 -171.9937528 0.223314E-04 0.134E-02 0.10 1.0 T 4 -171.9937624 -0.962339E-05 0.116E-02 0.09 1.0 T 5 -171.9937784 -0.160279E-04 0.301E-03 0.09 3.4 T 6 -171.9937787 -0.291948E-06 0.808E-04 0.09 12.5 T 7 -171.9937787 -0.325877E-07 0.306E-04 0.09 33.0 T SCC iter. ... 0 min, 0.062 sec gradient ... 0 min, 0.032 sec * total energy : -170.0201015 Eh change -0.1037254E-04 Eh gradient norm : 0.0011018 Eh/α predicted -0.4201549E-05 ( -59.49%) displ. norm : 0.1197513 α lambda -0.9959233E-05 maximum displ.: 0.0804168 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -171.9936676 -0.171994E+03 0.137E-02 0.09 0.0 T 2 -171.9935503 0.117376E-03 0.287E-02 0.09 1.0 T 3 -171.9936468 -0.965408E-04 0.146E-02 0.10 1.0 T 4 -171.9936695 -0.227030E-04 0.769E-03 0.09 1.3 T 5 -171.9936732 -0.368633E-05 0.277E-03 0.09 3.6 T 6 -171.9936738 -0.577407E-06 0.879E-04 0.09 11.5 T 7 -171.9936738 -0.275061E-07 0.377E-04 0.09 26.8 T SCC iter. ... 0 min, 0.062 sec gradient ... 0 min, 0.033 sec * total energy : -170.0201138 Eh change -0.1232269E-04 Eh gradient norm : 0.0007582 Eh/α predicted -0.5016359E-05 ( -59.29%) displ. norm : 0.1222935 α lambda -0.8867702E-05 maximum displ.: 0.0842465 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -171.9936141 -0.171994E+03 0.145E-02 0.10 0.0 T 2 -171.9933998 0.214284E-03 0.386E-02 0.09 1.0 T 3 -171.9936071 -0.207319E-03 0.120E-02 0.10 1.0 T 4 -171.9936171 -0.998671E-05 0.825E-03 0.09 1.2 T 5 -171.9936223 -0.519313E-05 0.432E-03 0.09 2.3 T 6 -171.9936239 -0.157749E-05 0.920E-04 0.09 11.0 T 7 -171.9936240 -0.972206E-07 0.574E-04 0.09 17.6 T 8 -171.9936240 -0.627517E-08 0.201E-04 0.09 50.2 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.034 sec * total energy : -170.0201246 Eh change -0.1080819E-04 Eh gradient norm : 0.0006393 Eh/α predicted -0.4467141E-05 ( -58.67%) displ. norm : 0.1111563 α lambda -0.7328622E-05 maximum displ.: 0.0782916 α in ANC's #2, #1, #5, ... * RMSD in coord.: 0.3679151 α energy gain -0.7099269E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0098093382005206E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010133 0.010263 0.010346 0.010449 0.010553 0.010745 0.010935 0.011086 0.011106 0.011305 0.011362 Highest eigenvalues 2.140731 2.152079 2.162624 2.166250 2.174910 2.471453 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -171.9937023 -0.171994E+03 0.113E-02 0.09 0.0 T 2 -171.9936484 0.539156E-04 0.214E-02 0.09 1.0 T 3 -171.9936906 -0.421728E-04 0.111E-02 0.10 1.0 T 4 -171.9936975 -0.691198E-05 0.921E-03 0.09 1.1 T 5 -171.9937030 -0.554241E-05 0.396E-03 0.09 2.6 T 6 -171.9937052 -0.216547E-05 0.721E-04 0.09 14.0 T 7 -171.9937052 -0.459980E-07 0.421E-04 0.09 24.0 T 8 -171.9937052 -0.257631E-08 0.178E-04 0.09 56.6 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.033 sec * total energy : -170.0201338 Eh change -0.9178435E-05 Eh gradient norm : 0.0007376 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0218906 α lambda -0.3276806E-05 maximum displ.: 0.0158571 α in ANC's #2, #16, #17, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -171.9938295 -0.171994E+03 0.423E-03 0.09 0.0 T 2 -171.9938155 0.140281E-04 0.104E-02 0.10 1.0 T 3 -171.9938285 -0.129478E-04 0.382E-03 0.09 2.6 T 4 -171.9938298 -0.135128E-05 0.237E-03 0.09 4.3 T 5 -171.9938302 -0.388698E-06 0.135E-03 0.09 7.5 T 6 -171.9938304 -0.198963E-06 0.354E-04 0.09 28.5 T 7 -171.9938304 -0.679589E-08 0.209E-04 0.09 48.3 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.034 sec * total energy : -170.0201379 Eh change -0.4065618E-05 Eh gradient norm : 0.0004479 Eh/α predicted -0.1707717E-05 ( -58.00%) displ. norm : 0.0569318 α lambda -0.6554283E-05 maximum displ.: 0.0386215 α in ANC's #2, #16, #6, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 68 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0318167 Eh -19.9653 kcal/mol total RMSD : 0.9660780 a0 0.5112 Å total power (kW/mol): -1.2284510 (step) -9.4896 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 8.803 sec optimizer setup ... 0 min, 0.001 sec ( 0.011%) model hessian ... 0 min, 0.440 sec ( 4.995%) ANC generation ... 0 min, 0.026 sec ( 0.290%) coordinate transformation ... 0 min, 0.005 sec ( 0.052%) single point calculation ... 0 min, 8.276 sec ( 94.010%) optimization log ... 0 min, 0.024 sec ( 0.277%) hessian update ... 0 min, 0.003 sec ( 0.039%) rational function ... 0 min, 0.017 sec ( 0.188%) ================ final structure: ================ 98 xtb: 6.5.1 (b24c23e) N -3.21128670662518 -0.18866466466265 4.82794323993357 Mo -4.00813987052373 1.56659003435340 5.35038370086779 N -4.91322735694577 0.97797580185318 6.96499861870488 C -4.21473908225606 0.46565213721364 8.12351231357518 C -2.80227658244099 0.09240901732343 7.68284374335173 N -2.32094895341765 1.11428470071605 6.73683065580334 C -1.20517861904750 0.59297036201058 5.94983549673462 C -1.77340519704381 -0.36182165450734 4.89290349289013 C -1.88274996412951 2.30357179671355 7.47815510368927 C -1.99918192440049 3.47464889530033 6.51892737504376 N -3.27938874571296 3.30104141468076 5.87473863646103 H -1.30233694836911 -0.15257400324834 3.92106939799092 H -1.52906699590831 -1.40007988848266 5.15902156386916 H -0.70192456051679 1.43231422421719 5.46838122795027 H -0.48402119218501 0.07797737423776 6.59656871697600 H -1.95522975181901 4.41880137993751 7.07329390299743 H -1.17819098314873 3.48659876275973 5.78336454181114 H -2.58168051551653 2.48248337664774 8.29639408740409 H -0.87129624032467 2.17002292655299 7.87851802044190 H -4.72977258420152 -0.42410814167866 8.51790874712159 H -4.19650280712969 1.21821393616322 8.92442967603612 H -2.83569122154031 -0.87253493924977 7.17147048865124 H -2.12458608137054 0.01854292469357 8.54156658576731 C 0.09393467506937 0.53478354559351 -1.55779666818613 C -1.26793560225269 1.03745028986573 -1.17537402543409 O -1.76634437538673 2.00325006902911 -1.73811142128855 C -2.00724952390217 0.33939417099207 -0.10297436443133 C -3.37157496913237 0.63424731031142 0.00669099726919 C -4.18907709922906 0.05595363549812 0.96248476518873 O -5.49997449071451 0.37272455088840 0.98376754630262 C -3.60646032208313 -0.79628814591777 1.93220051567631 C -4.46127368707283 -1.31156370009853 3.00207821968331 O -5.65375342616309 -1.55460776104213 2.79076745788319 C -3.89341412343531 -1.40175675942528 4.41382736105513 C -2.25253213618202 -1.12271064083815 1.80332134324147 C -1.45588779284691 -0.59590732187420 0.79890816186781 O -0.15047094686241 -0.95158241111108 0.71106832393853 C -9.67085038956272 9.14266296409589 4.60829049249094 C -9.73915711730831 7.69099439721781 4.22612354421356 O -10.80718648703443 7.22921106430444 3.77142255352433 C -8.57405739075680 6.85604647619921 4.41036309630606 C -7.39749838399305 7.32682780516251 5.02550926000289 C -6.30370359742262 6.52357144902730 5.23371728331875 O -5.18011172308075 7.00346236695185 5.83328181205770 C -6.33140085590822 5.16357572813413 4.82411704392343 C -5.28573620406539 4.23127476702476 5.09570993478587 O -5.40902744393932 3.01018194405161 4.78008034819892 C -3.98597740973123 4.54551074455097 5.75023795583347 C -7.49541066791629 4.69714283337423 4.18557158384935 C -8.59303319814207 5.50223513795151 3.97522664077036 O -9.67475975007057 4.97053851808227 3.37095692591152 C -11.93797498737772 6.28261339605170 6.76049992754641 C -10.51455579238680 6.63525663369204 7.12516546321702 O -10.23661242636751 7.80128095536865 7.39727601954133 C -9.48290865873353 5.59033265655042 7.20518995027235 C -8.29346651855582 5.97133290933573 7.84120695309809 C -7.23111809114501 5.11362136987512 8.03844233365592 O -6.13479237516671 5.58679971635957 8.65974933344893 C -7.32262652492461 3.77031758239037 7.58059832569096 C -6.18541344654775 2.88532640101286 7.74343735276982 O -5.13046933214879 3.27391584050418 8.27023569074958 C -6.24636315262064 1.43567169727635 7.26038208742662 C -8.51090793463652 3.38975308179920 6.94333042115151 C -9.56634600123565 4.25948337540958 6.73576269192683 O -10.62637908479122 3.73697284631249 6.06766222101151 H 0.78870408516681 0.68970466394514 -0.73565778717715 H 0.43977442294386 1.07608565469082 -2.43525106394294 H 0.05829699520910 -0.53157422078555 -1.76434817383417 H -3.80327037134437 1.32428288149972 -0.70217333049831 H -5.93911441465804 -0.19372696641476 1.65712034354896 H -4.74713016456336 -1.59916562450814 5.07790270705962 H -3.22548918824648 -2.27291026185201 4.46731314444776 H -1.83082952630028 -1.85822534414203 2.47242504497386 H 0.05328216892655 -1.62148832577681 1.37939529870822 H -9.62850512366967 9.21128569219055 5.69602064584083 H -8.79735346302972 9.62627237532356 4.18050355984854 H -10.57429260475308 9.64083942102003 4.26381414307902 H -7.36494943804659 8.34719459442657 5.37547527643911 H -5.33759316277808 7.91069969290949 6.12966665411509 H -3.43141042894571 5.29068545554055 5.15437170329655 H -4.15856443039376 5.00131112963861 6.73640935317828 H -7.53685193470118 3.66859166868498 3.86266086640341 H -10.35653484323096 5.69183992546276 3.33917554683200 H -12.04040985592796 6.26854350809721 5.67270199062695 H -12.25247167091353 5.33428267520016 7.18779517553859 H -12.58604020794516 7.07712080978643 7.12810415082007 H -8.21618823877597 6.98514288094848 8.20389071464964 H -5.49012221793518 4.83074698845296 8.69216107810953 H -6.86013539135057 1.37116720251058 6.36061198694368 H -6.72249674495459 0.83489962197818 8.05056068250176 H -8.64007573643052 2.38981381204058 6.56410207386960 H -11.17955799932354 4.43281224408772 5.69348136722670 N -2.97082471033481 2.28907883721517 3.21962169524007 H -3.59604500852735 3.00736467211489 2.85597637982797 H -2.98295824415636 1.52566465239483 2.54582130852243 H -2.03300597399567 2.68317776290335 3.21722406736707 N -5.45947565631783 0.84206225813097 4.36564490998359 N -6.45182527035314 0.56937439873421 3.92396269292524 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9972 N1-C8=1.4497 N1-C34=1.4520 Mo2-N1=1.9972 Mo2-N3=1.9423 Mo2-N6=2.2301 Mo2-N11=1.9530 Mo2-O47=2.0909 Mo2-N93=2.4775 Mo2-N97=1.8976 N3-Mo2=1.9423 N3-C4=1.4466 N3-C62=1.4401 C4-N3=1.4466 C4-C5=1.5260 C4-H20=1.1011 C4-H21=1.0992 C5-C4=1.5260 C5-N6=1.4734 C5-H22=1.0926 C5-H23=1.0964 N6-Mo2=2.2301 N6-C5=1.4734 N6-C7=1.4615 N6-C9=1.4683 C7-N6=1.4615 C7-C8=1.5335 C7-H14=1.0907 C7-H15=1.0971 C8-N1=1.4497 C8-C7=1.5335 C8-H12=1.1001 C8-H13=1.0993 C9-N6=1.4683 C9-C10=1.5183 C9-H18=1.0909 C9-H19=1.0960 C10-C9=1.5183 C10-N11=1.4436 C10-H16=1.0958 C10-H17=1.1024 N11-Mo2=1.9530 N11-C10=1.4436 N11-C48=1.4365 H12-C8=1.1001 H13-C8=1.0993 H14-C7=1.0907 H15-C7=1.0971 H16-C10=1.0958 H17-C10=1.1024 H18-C9=1.0909 H19-C9=1.0960 H20-C4=1.1011 H21-C4=1.0992 H22-C5=1.0926 H23-C5=1.0964 C24-C25=1.5012 C24-H66=1.0875 C24-H67=1.0874 C24-H68=1.0868 C25-C24=1.5012 C25-O26=1.2239 C25-C27=1.4778 O26-C25=1.2239 C27-C25=1.4778 C27-C28=1.4001 C27-C36=1.4114 C28-C27=1.4001 C28-C29=1.3843 C28-H69=1.0794 C29-C28=1.3843 C29-O30=1.3488 C29-C31=1.4164 O30-C29=1.3488 O30-H70=0.9834 C31-C29=1.4164 C31-C32=1.4632 C31-C35=1.3987 C32-C31=1.4632 C32-O33=1.2352 C32-C34=1.5243 O33-C32=1.2352 C34-N1=1.4520 C34-C32=1.5243 C34-H71=1.0995 C34-H72=1.0990 C35-C31=1.3987 C35-C36=1.3860 C35-H73=1.0801 C36-C27=1.4114 C36-C35=1.3860 C36-O37=1.3559 O37-C36=1.3559 O37-H74=0.9680 C38-C39=1.5027 C38-H75=1.0907 C38-H76=1.0862 C38-H77=1.0877 C39-C38=1.5027 C39-O40=1.2493 C39-C41=1.4452 O40-C39=1.2493 C41-C39=1.4452 C41-C42=1.4087 C41-C50=1.4221 C42-C41=1.4087 C42-C43=1.3729 C42-H78=1.0792 C43-C42=1.3729 C43-O44=1.3610 C43-C45=1.4206 O44-C43=1.3610 O44-H79=0.9673 C45-C43=1.4206 C45-C46=1.4270 C45-C49=1.4072 C46-C45=1.4270 C46-O47=1.2672 C46-C48=1.4888 O47-Mo2=2.0909 O47-C46=1.2672 C48-N11=1.4365 C48-C46=1.4888 C48-H80=1.1036 C48-H81=1.1000 C49-C45=1.4072 C49-C50=1.3774 C49-H82=1.0788 C50-C41=1.4221 C50-C49=1.3774 C50-O51=1.3483 O51-C50=1.3483 O51-H83=0.9930 C52-C53=1.5111 C52-H84=1.0927 C52-H85=1.0867 C52-H86=1.0892 C53-C52=1.5111 C53-O54=1.2292 C53-C55=1.4706 O54-C53=1.2292 C55-C53=1.4706 C55-C56=1.4016 C55-C64=1.4137 C56-C55=1.4016 C56-C57=1.3795 C56-H87=1.0795 C57-C56=1.3795 C57-O58=1.3460 C57-C59=1.4221 O58-C57=1.3460 O58-H88=0.9941 C59-C57=1.4221 C59-C60=1.4502 C59-C63=1.4011 C60-C59=1.4502 C60-O61=1.2415 C60-C62=1.5292 O61-C60=1.2415 C62-N3=1.4401 C62-C60=1.5292 C62-H89=1.0911 C62-H90=1.1009 C63-C59=1.4011 C63-C64=1.3833 C63-H91=1.0772 C64-C55=1.4137 C64-C63=1.3833 C64-O65=1.3576 O65-C64=1.3576 O65-H92=0.9645 H66-C24=1.0875 H67-C24=1.0874 H68-C24=1.0868 H69-C28=1.0794 H70-O30=0.9834 H71-C34=1.0995 H72-C34=1.0990 H73-C35=1.0801 H74-O37=0.9680 H75-C38=1.0907 H76-C38=1.0862 H77-C38=1.0877 H78-C42=1.0792 H79-O44=0.9673 H80-C48=1.1036 H81-C48=1.1000 H82-C49=1.0788 H83-O51=0.9930 H84-C52=1.0927 H85-C52=1.0867 H86-C52=1.0892 H87-C56=1.0795 H88-O58=0.9941 H89-C62=1.0911 H90-C62=1.1009 H91-C63=1.0772 H92-O65=0.9645 N93-Mo2=2.4775 N93-H94=1.0193 N93-H95=1.0183 N93-H96=1.0173 H94-N93=1.0193 H95-N93=1.0183 H96-N93=1.0173 N97-Mo2=1.8976 N97-N98=1.1199 N98-N97=1.1199 C H Rav=1.0917 sigma=0.0078 Rmin=1.0772 Rmax=1.1036 33 C C Rav=1.4417 sigma=0.0517 Rmin=1.3729 Rmax=1.5335 33 N H Rav=1.0183 sigma=0.0009 Rmin=1.0173 Rmax=1.0193 3 N C Rav=1.4524 sigma=0.0120 Rmin=1.4365 Rmax=1.4734 9 N N Rav=1.1199 sigma=0.0000 Rmin=1.1199 Rmax=1.1199 1 O H Rav=0.9784 sigma=0.0123 Rmin=0.9645 Rmax=0.9941 6 O C Rav=1.2970 sigma=0.0570 Rmin=1.2239 Rmax=1.3610 12 Mo N Rav=2.0830 sigma=0.2064 Rmin=1.8976 Rmax=2.4775 6 Mo O Rav=2.0909 sigma=0.0000 Rmin=2.0909 Rmax=2.0909 1 selected bond angles (degree) -------------------- C8-N1-Mo2=119.27 C34-N1-Mo2=128.42 C34-N1-C8=112.27 N3-Mo2-N1= 97.88 N6-Mo2-N1= 71.49 N6-Mo2-N3= 76.95 N11-Mo2-N1=134.58 N11-Mo2-N3=102.70 N11-Mo2-N6= 74.39 O47-Mo2-N1=143.39 O47-Mo2-N3= 97.11 O47-Mo2-N6=144.74 O47-Mo2-N11= 73.15 N93-Mo2-N1= 82.20 N93-Mo2-N3=176.76 N93-Mo2-N6=106.08 N93-Mo2-N11= 79.38 N93-Mo2-O47= 81.06 N97-Mo2-N1= 80.44 N97-Mo2-N3= 87.67 N97-Mo2-N6=145.47 N97-Mo2-N11=139.80 N97-Mo2-O47= 67.02 N97-Mo2-N93= 89.16 C4-N3-Mo2=123.24 C62-N3-Mo2=120.37 C62-N3-C4=113.28 C5-C4-N3=107.60 H20-C4-N3=110.32 H20-C4-C5=109.80 H21-C4-N3=110.43 H21-C4-C5=111.26 H21-C4-H20=107.46 N6-C5-C4=108.55 H22-C5-C4=108.84 H22-C5-N6=108.78 H23-C5-C4=111.25 H23-C5-N6=110.35 H23-C5-H22=109.02 C5-N6-Mo2=107.02 C7-N6-Mo2=108.37 C7-N6-C5=110.35 C9-N6-Mo2=112.05 C9-N6-C5=109.58 C9-N6-C7=109.45 C8-C7-N6=108.08 H14-C7-N6=108.39 H14-C7-C8=110.24 H15-C7-N6=110.60 H15-C7-C8=110.95 H15-C7-H14=108.55 C7-C8-N1=108.91 H12-C8-N1=111.25 H12-C8-C7=109.38 H13-C8-N1=110.13 H13-C8-C7=109.81 H13-C8-H12=107.36 C10-C9-N6=106.43 H18-C9-N6=108.68 H18-C9-C10=107.35 H19-C9-N6=111.17 H19-C9-C10=113.30 H19-C9-H18=109.71 N11-C10-C9=104.90 H16-C10-C9=109.99 H16-C10-N11=111.40 H17-C10-C9=111.89 H17-C10-N11=111.35 H17-C10-H16=107.36 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=248.14 N3-Mo2-N1-C34= 65.64 N6-Mo2-N1-C8=321.48 N6-Mo2-N1-C34=138.98 N11-Mo2-N1-C8= 4.75 N11-Mo2-N1-C34=182.24 O47-Mo2-N1-C8=134.83 O47-Mo2-N1-C34=312.32 N93-Mo2-N1-C8= 71.41 N93-Mo2-N1-C34=248.90 N97-Mo2-N1-C8=161.87 N97-Mo2-N1-C34=339.36 C4-N3-Mo2-N1= 63.51 C4-N3-Mo2-N6=354.68 C4-N3-Mo2-N11=284.27 C4-N3-Mo2-O47=210.02 C4-N3-Mo2-N93=154.62 C4-N3-Mo2-N97=143.52 C62-N3-Mo2-N1=222.21 C62-N3-Mo2-N6=153.37 C62-N3-Mo2-N11= 82.97 C62-N3-Mo2-O47= 8.72 C62-N3-Mo2-N93=313.32 C62-N3-Mo2-N97=302.22 C5-C4-N3-Mo2=343.12 C5-C4-N3-C62=183.07 H20-C4-N3-Mo2=223.36 H20-C4-N3-C62= 63.31 H21-C4-N3-Mo2=104.72 H21-C4-N3-C62=304.67 N6-C5-C4-N3= 39.40 N6-C5-C4-H20=159.49 N6-C5-C4-H21=278.31 H22-C5-C4-N3=281.15 H22-C5-C4-H20= 41.23 H22-C5-C4-H21=160.06 H23-C5-C4-N3=161.00 H23-C5-C4-H20=281.09 H23-C5-C4-H21= 39.92 C5-N6-Mo2-N1=283.93 C5-N6-Mo2-N3= 26.99 C5-N6-Mo2-N11=134.39 C5-N6-Mo2-O47=110.81 C5-N6-Mo2-N93=208.14 C5-N6-Mo2-N97=321.22 C7-N6-Mo2-N1= 42.93 C7-N6-Mo2-N3=145.99 C7-N6-Mo2-N11=253.39 C7-N6-Mo2-O47=229.81 C7-N6-Mo2-N93=327.15 C7-N6-Mo2-N97= 80.22 C9-N6-Mo2-N1=163.80 C9-N6-Mo2-N3=266.85 C9-N6-Mo2-N11= 14.25 C9-N6-Mo2-O47=350.67 C9-N6-Mo2-N93= 88.01 C9-N6-Mo2-N97=201.09 Mo2-N6-C5-C4=317.05 Mo2-N6-C5-H22= 75.33 Mo2-N6-C5-H23=194.89 C7-N6-C5-C4=199.33 C7-N6-C5-H22=317.62 C7-N6-C5-H23= 77.18 C9-N6-C5-C4= 78.75 C9-N6-C5-H22=197.03 C9-N6-C5-H23=316.60 C8-C7-N6-Mo2=318.95 C8-C7-N6-C5= 75.83 C8-C7-N6-C9=196.49 H14-C7-N6-Mo2= 78.42 H14-C7-N6-C5=195.29 H14-C7-N6-C9=315.96 H15-C7-N6-Mo2=197.31 H15-C7-N6-C5=314.18 H15-C7-N6-C9= 74.85 C7-C8-N1-Mo2= 26.57 C7-C8-N1-C34=208.69 H12-C8-N1-Mo2=265.94 H12-C8-N1-C34= 88.06 H13-C8-N1-Mo2=147.03 H13-C8-N1-C34=329.15 N1-C8-C7-N6= 13.02 N1-C8-C7-H14=254.72 N1-C8-C7-H15=134.44 H12-C8-C7-N6=134.79 H12-C8-C7-H14= 16.50 H12-C8-C7-H15=256.21 H13-C8-C7-N6=252.36 H13-C8-C7-H14=134.06 H13-C8-C7-H15= 13.78 C10-C9-N6-Mo2=323.37 C10-C9-N6-C5=204.74 C10-C9-N6-C7= 83.61 H18-C9-N6-Mo2= 78.71 H18-C9-N6-C5=320.08 H18-C9-N6-C7=198.95 H19-C9-N6-Mo2=199.56 H19-C9-N6-C5= 80.92 H19-C9-N6-C7=319.79 N11-C10-C9-N6= 44.59 N11-C10-C9-H18=288.35 N11-C10-C9-H19=167.07 H16-C10-C9-N6=164.50 H16-C10-C9-H18= 48.27 H16-C10-C9-H19=286.98 H17-C10-C9-N6=283.73 H17-C10-C9-H18=167.50 H17-C10-C9-H19= 46.21 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 272 : : # atomic orbitals 271 : : # shells 155 : : # electrons 299 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -171.9938304 -0.171994E+03 0.106E-04 0.09 0.0 T 2 -171.9938304 0.355158E-09 0.187E-04 0.09 54.1 T 3 -171.9938304 -0.254317E-09 0.542E-05 0.09 186.4 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7323763 -19.9290 ... ... ... ... 144 2.0000 -0.3867144 -10.5230 145 2.0000 -0.3857707 -10.4974 146 2.0000 -0.3730486 -10.1512 147 2.0000 -0.3615650 -9.8387 148 2.0000 -0.3483245 -9.4784 149 2.0000 -0.3361271 -9.1465 150 0.8606 -0.3094128 -8.4195 (HOMO) 151 0.1394 -0.3059537 -8.3254 (LUMO) 152 0.0000 -0.2976015 -8.0982 153 -0.2884765 -7.8498 154 -0.2690097 -7.3201 155 -0.2575231 -7.0076 ... ... ... 271 1.6325199 44.4231 ------------------------------------------------------------- HL-Gap 0.0034590 Eh 0.0941 eV Fermi-level -0.3152328 Eh -8.5779 eV SCC (total) 0 d, 0 h, 0 min, 0.073 sec SCC setup ... 0 min, 0.002 sec ( 2.373%) Dispersion ... 0 min, 0.002 sec ( 2.077%) classical contributions ... 0 min, 0.000 sec ( 0.182%) integral evaluation ... 0 min, 0.008 sec ( 11.206%) iterations ... 0 min, 0.028 sec ( 38.261%) molecular gradient ... 0 min, 0.033 sec ( 44.512%) printout ... 0 min, 0.001 sec ( 1.351%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -170.020137894994 Eh :: :: total w/o Gsasa/hb -169.982342924631 Eh :: :: gradient norm 0.000440485342 Eh/a0 :: :: HOMO-LUMO gap 0.094124857988 eV :: ::.................................................:: :: SCC energy -171.993830411861 Eh :: :: -> isotropic ES 0.392514662194 Eh :: :: -> anisotropic ES 0.004046915944 Eh :: :: -> anisotropic XC 0.052838006664 Eh :: :: -> dispersion -0.158761805925 Eh :: :: -> Gsolv -0.079383893526 Eh :: :: -> Gelec -0.041588923164 Eh :: :: -> Gsasa -0.042318850234 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.966131718754 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000001 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00044 estimated CPU time 52.50 min estimated wall time 4.38 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 0.00 0.00 0.00 0.00 0.00 eigval : -32.45 6.36 18.68 24.14 28.10 32.96 eigval : 37.20 41.17 46.80 48.95 55.09 67.53 eigval : 69.45 75.44 79.72 83.39 89.51 92.85 eigval : 97.18 99.21 107.81 117.70 120.24 123.47 eigval : 133.05 137.14 145.66 150.86 155.38 158.61 eigval : 161.64 166.88 174.76 179.58 183.59 194.76 eigval : 198.61 204.44 205.99 211.19 214.55 220.09 eigval : 221.54 240.37 241.68 248.31 251.36 263.37 eigval : 266.00 279.98 286.21 301.78 310.98 316.02 eigval : 324.91 329.66 336.47 337.27 348.17 355.11 eigval : 359.72 362.75 366.39 370.39 373.78 382.27 eigval : 383.24 387.32 389.54 394.08 403.60 405.53 eigval : 410.40 413.80 420.08 425.30 433.71 435.45 eigval : 439.22 445.17 446.29 451.43 455.75 462.38 eigval : 463.17 468.21 476.66 482.24 488.58 490.49 eigval : 495.03 496.45 510.91 528.07 533.79 542.79 eigval : 552.07 559.73 571.32 589.99 591.49 599.28 eigval : 608.08 620.34 627.04 632.61 635.33 639.10 eigval : 641.25 656.13 664.30 670.30 673.59 682.02 eigval : 695.50 703.28 713.40 729.27 758.73 768.71 eigval : 778.60 781.76 806.51 825.29 831.26 831.41 eigval : 844.23 849.22 858.15 859.49 861.02 867.57 eigval : 876.09 879.59 903.56 918.19 926.53 953.48 eigval : 961.93 969.99 970.33 982.37 985.69 989.32 eigval : 991.88 998.08 1000.05 1003.65 1015.93 1029.05 eigval : 1045.44 1049.39 1053.79 1062.77 1072.67 1081.33 eigval : 1082.81 1095.24 1104.92 1113.16 1118.01 1120.57 eigval : 1128.20 1128.97 1135.19 1141.80 1143.38 1148.76 eigval : 1157.75 1166.87 1171.44 1176.48 1184.42 1186.70 eigval : 1189.44 1193.65 1197.36 1205.87 1209.63 1214.85 eigval : 1217.89 1222.63 1229.84 1232.16 1235.58 1239.37 eigval : 1240.58 1242.64 1246.96 1253.54 1257.86 1268.74 eigval : 1283.20 1285.32 1289.68 1307.75 1311.65 1316.52 eigval : 1321.99 1330.83 1333.97 1341.34 1346.73 1347.47 eigval : 1351.51 1358.49 1364.32 1364.64 1365.32 1368.05 eigval : 1393.94 1399.18 1407.97 1422.35 1423.92 1436.88 eigval : 1437.37 1439.78 1441.43 1444.55 1445.93 1451.49 eigval : 1454.11 1456.90 1457.09 1459.06 1460.59 1462.52 eigval : 1476.85 1478.73 1482.66 1494.45 1501.34 1511.75 eigval : 1517.88 1524.53 1530.25 1536.23 1540.81 1562.83 eigval : 1567.68 1573.53 1596.70 1613.41 1640.58 2159.30 eigval : 2809.68 2819.68 2838.89 2843.25 2855.09 2866.43 eigval : 2869.52 2875.33 2883.01 2884.11 2912.52 2918.86 eigval : 2921.51 2927.88 2928.96 2941.26 2966.91 2970.98 eigval : 2976.07 2986.28 2996.59 3000.77 3029.43 3030.41 eigval : 3033.23 3035.66 3040.48 3044.66 3047.65 3083.85 eigval : 3096.22 3101.49 3105.41 3105.65 3123.65 3149.93 eigval : 3367.79 3375.03 3397.75 3466.72 3481.40 3515.02 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7323765 -19.9290 ... ... ... ... 138 2.0000 -0.4113254 -11.1927 139 2.0000 -0.4088210 -11.1246 140 2.0000 -0.3985812 -10.8459 141 2.0000 -0.3957053 -10.7677 142 2.0000 -0.3927698 -10.6878 143 2.0000 -0.3916945 -10.6585 144 2.0000 -0.3867143 -10.5230 145 2.0000 -0.3857705 -10.4974 146 2.0000 -0.3730484 -10.1512 147 2.0000 -0.3615651 -9.8387 148 2.0000 -0.3483243 -9.4784 149 2.0000 -0.3361269 -9.1465 150 0.8606 -0.3094127 -8.4195 (HOMO) 151 0.1394 -0.3059540 -8.3254 (LUMO) 152 0.0000 -0.2976013 -8.0981 153 -0.2884764 -7.8498 154 -0.2690097 -7.3201 155 -0.2575232 -7.0076 156 -0.2534184 -6.8959 157 -0.2446514 -6.6573 158 -0.2340002 -6.3675 159 -0.2225486 -6.0559 160 -0.2217453 -6.0340 161 -0.2102998 -5.7225 ... ... ... 271 1.6325202 44.4231 ------------------------------------------------------------- HL-Gap 0.0034587 Eh 0.0941 eV Fermi-level -0.3152328 Eh -8.5779 eV # Z covCN q C6AA α(0) 1 7 N 2.672 -0.292 27.530 7.793 2 42 Mo 6.341 0.497 364.227 39.253 3 7 N 2.680 -0.233 26.108 7.589 4 6 C 3.829 0.008 20.416 6.429 5 6 C 3.836 -0.020 20.902 6.504 6 7 N 3.535 -0.088 22.956 7.116 7 6 C 3.829 -0.024 20.982 6.518 8 6 C 3.831 0.000 20.552 6.450 9 6 C 3.813 -0.020 20.914 6.509 10 6 C 3.830 0.011 20.369 6.422 11 7 N 2.696 -0.263 26.804 7.689 12 1 H 0.923 0.054 2.266 2.354 13 1 H 0.923 0.058 2.219 2.330 14 1 H 0.924 0.084 1.941 2.179 15 1 H 0.924 0.082 1.955 2.187 16 1 H 0.924 0.059 2.212 2.326 17 1 H 0.923 0.043 2.405 2.425 18 1 H 0.924 0.101 1.778 2.085 19 1 H 0.924 0.072 2.069 2.249 20 1 H 0.923 0.055 2.263 2.353 21 1 H 0.923 0.071 2.076 2.253 22 1 H 0.924 0.092 1.863 2.135 23 1 H 0.924 0.080 1.975 2.198 24 6 C 3.754 -0.140 23.256 6.877 25 6 C 2.820 0.233 23.118 7.878 26 8 O 0.858 -0.438 22.462 6.354 27 6 C 2.964 -0.045 29.104 8.849 28 6 C 2.925 -0.061 29.526 8.911 29 6 C 2.842 0.141 24.929 8.183 30 8 O 1.658 -0.418 21.208 6.217 31 6 C 2.966 -0.054 29.343 8.885 32 6 C 2.820 0.209 23.575 7.956 33 8 O 0.857 -0.443 22.563 6.369 34 6 C 3.776 -0.007 20.732 6.488 35 6 C 2.917 -0.085 30.123 9.000 36 6 C 2.839 0.134 25.058 8.203 37 8 O 1.659 -0.383 20.531 6.117 38 6 C 3.754 -0.132 23.093 6.852 39 6 C 2.820 0.217 23.422 7.930 40 8 O 0.858 -0.498 23.739 6.532 41 6 C 2.965 -0.065 29.612 8.926 42 6 C 2.916 -0.079 29.962 8.976 43 6 C 2.840 0.130 25.155 8.219 44 8 O 1.659 -0.396 20.764 6.151 45 6 C 2.965 -0.034 28.834 8.808 46 6 C 2.937 0.178 24.182 8.065 47 8 O 1.635 -0.360 20.098 6.051 48 6 C 3.829 0.008 20.430 6.431 49 6 C 2.923 -0.065 29.619 8.925 50 6 C 2.841 0.146 24.812 8.163 51 8 O 1.656 -0.423 21.304 6.231 52 6 C 3.752 -0.137 23.195 6.868 53 6 C 2.823 0.223 23.318 7.912 54 8 O 0.858 -0.454 22.790 6.400 55 6 C 2.962 -0.056 29.383 8.891 56 6 C 2.928 -0.059 29.458 8.901 57 6 C 2.843 0.147 24.800 8.161 58 8 O 1.656 -0.419 21.219 6.218 59 6 C 2.963 -0.058 29.446 8.901 60 6 C 2.823 0.216 23.450 7.935 61 8 O 0.858 -0.423 22.139 6.308 62 6 C 3.858 -0.003 20.594 6.454 63 6 C 2.920 -0.062 29.547 8.914 64 6 C 2.839 0.139 24.962 8.188 65 8 O 1.661 -0.401 20.859 6.165 66 1 H 0.925 0.090 1.877 2.143 67 1 H 0.925 0.062 2.181 2.310 68 1 H 0.925 0.079 1.994 2.208 69 1 H 0.926 0.066 2.125 2.280 70 1 H 0.803 0.345 0.601 1.218 71 1 H 0.923 0.068 2.106 2.269 72 1 H 0.923 0.062 2.178 2.308 73 1 H 0.926 0.066 2.134 2.285 74 1 H 0.805 0.326 0.647 1.263 75 1 H 0.924 0.083 1.951 2.184 76 1 H 0.925 0.063 2.169 2.303 77 1 H 0.925 0.058 2.228 2.334 78 1 H 0.926 0.056 2.248 2.345 79 1 H 0.805 0.323 0.655 1.271 80 1 H 0.923 0.066 2.125 2.280 81 1 H 0.923 0.090 1.878 2.143 82 1 H 0.926 0.068 2.108 2.270 83 1 H 0.801 0.340 0.613 1.230 84 1 H 0.924 0.071 2.070 2.250 85 1 H 0.925 0.068 2.111 2.272 86 1 H 0.925 0.066 2.131 2.283 87 1 H 0.926 0.064 2.149 2.293 88 1 H 0.801 0.352 0.584 1.201 89 1 H 0.924 0.073 2.049 2.239 90 1 H 0.923 0.061 2.190 2.315 91 1 H 0.926 0.064 2.157 2.296 92 1 H 0.805 0.325 0.651 1.268 93 7 N 3.172 -0.333 28.544 7.935 94 1 H 0.860 0.196 1.127 1.663 95 1 H 0.860 0.192 1.150 1.680 96 1 H 0.860 0.199 1.111 1.651 97 7 N 1.842 0.038 21.246 6.831 98 7 N 1.025 -0.097 22.573 6.813 Mol. C6AA /au·bohr⁶ : 118294.118529 Mol. C8AA /au·bohr⁸ : 3138223.733161 Mol. α(0) /au : 535.741786 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 3.265 -- 8 C 1.008 34 C 1.006 2 Mo 0.957 2 42 Mo 6.721 -- 3 N 1.068 11 N 1.002 1 N 0.957 97 N 0.879 47 O 0.586 6 N 0.490 93 N 0.347 98 N 0.333 46 C 0.130 3 7 N 3.368 -- 2 Mo 1.068 62 C 1.017 4 C 1.000 4 6 C 3.981 -- 3 N 1.000 5 C 0.990 20 H 0.954 21 H 0.943 5 6 C 3.964 -- 4 C 0.990 23 H 0.962 6 N 0.961 22 H 0.947 6 7 N 3.524 -- 7 C 0.973 9 C 0.965 5 C 0.961 2 Mo 0.490 7 6 C 3.964 -- 8 C 0.978 6 N 0.973 15 H 0.961 14 H 0.952 8 6 C 3.984 -- 1 N 1.008 7 C 0.978 13 H 0.957 12 H 0.943 9 6 C 3.959 -- 10 C 0.993 6 N 0.965 19 H 0.962 18 H 0.950 10 6 C 3.986 -- 11 N 1.007 9 C 0.993 16 H 0.961 17 H 0.943 11 7 N 3.294 -- 48 C 1.020 10 C 1.007 2 Mo 1.002 12 1 H 0.995 -- 8 C 0.943 13 1 H 0.995 -- 8 C 0.957 14 1 H 0.993 -- 7 C 0.952 15 1 H 0.991 -- 7 C 0.961 16 1 H 0.995 -- 10 C 0.961 17 1 H 0.995 -- 10 C 0.943 18 1 H 0.990 -- 9 C 0.950 19 1 H 0.994 -- 9 C 0.962 20 1 H 0.995 -- 4 C 0.954 21 1 H 0.992 -- 4 C 0.943 22 1 H 0.991 -- 5 C 0.947 23 1 H 0.993 -- 5 C 0.962 24 6 C 3.992 -- 25 C 1.018 67 H 0.983 68 H 0.960 66 H 0.949 25 6 C 3.886 -- 26 O 1.741 27 C 1.056 24 C 1.018 26 8 O 1.966 -- 25 C 1.741 27 6 C 3.933 -- 28 C 1.362 36 C 1.280 25 C 1.056 28 6 C 3.953 -- 29 C 1.393 27 C 1.362 69 H 0.962 29 6 C 3.925 -- 28 C 1.393 31 C 1.253 30 O 1.109 30 8 O 2.121 -- 29 C 1.109 70 H 0.813 31 6 C 3.948 -- 35 C 1.344 29 C 1.253 32 C 1.076 32 6 C 3.844 -- 33 O 1.666 31 C 1.076 34 C 0.956 33 8 O 1.964 -- 32 C 1.666 34 6 C 3.985 -- 1 N 1.006 32 C 0.956 71 H 0.940 72 H 0.938 35 6 C 3.945 -- 36 C 1.406 31 C 1.344 73 H 0.957 36 6 C 3.939 -- 35 C 1.406 27 C 1.280 37 O 1.091 37 8 O 2.130 -- 36 C 1.091 74 H 0.869 38 6 C 3.993 -- 39 C 1.017 77 H 0.983 76 H 0.967 75 H 0.945 39 6 C 3.858 -- 40 O 1.590 41 C 1.154 38 C 1.017 40 8 O 1.922 -- 39 C 1.590 41 6 C 3.918 -- 42 C 1.295 50 C 1.236 39 C 1.154 42 6 C 3.945 -- 43 C 1.469 41 C 1.295 78 H 0.958 43 6 C 3.916 -- 42 C 1.469 45 C 1.218 44 O 1.076 44 8 O 2.108 -- 43 C 1.076 79 H 0.872 45 6 C 3.937 -- 49 C 1.302 43 C 1.218 46 C 1.188 46 6 C 3.880 -- 47 O 1.378 45 C 1.188 48 C 0.997 2 Mo 0.130 47 8 O 2.252 -- 46 C 1.378 2 Mo 0.586 48 6 C 3.987 -- 11 N 1.020 46 C 0.997 80 H 0.922 81 H 0.911 49 6 C 3.945 -- 50 C 1.425 45 C 1.302 82 H 0.959 50 6 C 3.928 -- 49 C 1.425 41 C 1.236 51 O 1.119 51 8 O 2.119 -- 50 C 1.119 83 H 0.787 52 6 C 3.992 -- 53 C 1.006 86 H 0.977 85 H 0.970 84 H 0.944 53 6 C 3.880 -- 54 O 1.704 55 C 1.082 52 C 1.006 54 8 O 1.936 -- 53 C 1.704 55 6 C 3.940 -- 56 C 1.344 64 C 1.267 53 C 1.082 56 6 C 3.952 -- 57 C 1.407 55 C 1.344 87 H 0.962 57 6 C 3.934 -- 56 C 1.407 59 C 1.239 58 O 1.128 58 8 O 2.119 -- 57 C 1.128 88 H 0.776 59 6 C 3.951 -- 63 C 1.330 57 C 1.239 60 C 1.133 60 6 C 3.868 -- 61 O 1.624 59 C 1.133 62 C 0.955 61 8 O 2.013 -- 60 C 1.624 62 6 C 3.989 -- 3 N 1.017 60 C 0.955 90 H 0.936 89 H 0.927 63 6 C 3.953 -- 64 C 1.422 59 C 1.330 91 H 0.959 64 6 C 3.936 -- 63 C 1.422 55 C 1.267 65 O 1.085 65 8 O 2.114 -- 64 C 1.085 92 H 0.856 66 1 H 0.989 -- 24 C 0.949 67 1 H 0.996 -- 24 C 0.983 68 1 H 0.992 -- 24 C 0.960 69 1 H 0.995 -- 28 C 0.962 70 1 H 0.880 -- 30 O 0.813 71 1 H 0.993 -- 34 C 0.940 72 1 H 0.991 -- 34 C 0.938 73 1 H 0.995 -- 35 C 0.957 74 1 H 0.893 -- 37 O 0.869 75 1 H 0.988 -- 38 C 0.945 76 1 H 0.994 -- 38 C 0.967 77 1 H 0.996 -- 38 C 0.983 78 1 H 0.996 -- 42 C 0.958 79 1 H 0.895 -- 44 O 0.872 80 1 H 0.985 -- 48 C 0.922 81 1 H 0.982 -- 48 C 0.911 82 1 H 0.995 -- 49 C 0.959 83 1 H 0.884 -- 51 O 0.787 84 1 H 0.991 -- 52 C 0.944 85 1 H 0.994 -- 52 C 0.970 86 1 H 0.995 -- 52 C 0.977 87 1 H 0.995 -- 56 C 0.962 88 1 H 0.876 -- 58 O 0.776 89 1 H 0.993 -- 62 C 0.927 90 1 H 0.990 -- 62 C 0.936 91 1 H 0.995 -- 63 C 0.959 92 1 H 0.894 -- 65 O 0.856 93 7 N 3.276 -- 96 H 0.945 94 H 0.939 95 H 0.932 2 Mo 0.347 94 1 H 0.961 -- 93 N 0.939 95 1 H 0.963 -- 93 N 0.932 96 1 H 0.960 -- 93 N 0.945 97 7 N 3.511 -- 98 N 2.475 2 Mo 0.879 98 7 N 2.952 -- 97 N 2.475 2 Mo 0.333 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 8.569 -3.970 3.813 full: 8.491 -3.544 3.766 25.270 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -152.845 124.536 18.124 78.771 -50.601 134.721 q+dip: -154.478 107.473 33.018 75.127 -46.766 121.460 full: -156.107 108.959 31.775 73.805 -46.316 124.331 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 860.7195739 center of mass at/Å : -5.3435191 2.7964603 4.7629351 moments of inertia/u·Å² : 0.6022650E+04 0.1597277E+05 0.1819898E+05 rotational constants/cm⁻¹ : 0.2799039E-02 0.1055398E-02 0.9262954E-03 * 90 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9972078 (max) 2 42 Mo 3 7 N 1.9423265 3 7 N 4 6 C 1.4465531 4 6 C 5 6 C 1.5259587 5 6 C 6 7 N 1.4733796 6 7 N 7 6 C 1.4615313 1 7 N 8 6 C 1.4497265 7 6 C 8 6 C 1.5334976 6 7 N 9 6 C 1.4683271 9 6 C 10 6 C 1.5182543 2 42 Mo 11 7 N 1.9530357 10 6 C 11 7 N 1.4436234 8 6 C 12 1 H 1.1000689 8 6 C 13 1 H 1.0993181 7 6 C 14 1 H 1.0906701 7 6 C 15 1 H 1.0970642 10 6 C 16 1 H 1.0957546 10 6 C 17 1 H 1.1023710 9 6 C 18 1 H 1.0908843 9 6 C 19 1 H 1.0959766 4 6 C 20 1 H 1.1011274 4 6 C 21 1 H 1.0991591 5 6 C 22 1 H 1.0925824 5 6 C 23 1 H 1.0964150 25 6 C 26 8 O 1.2238685 27 6 C 28 6 C 1.4001247 28 6 C 29 6 C 1.3842960 29 6 C 30 8 O 1.3487954 29 6 C 31 6 C 1.4163712 32 6 C 33 8 O 1.2352048 1 7 N 34 6 C 1.4520271 31 6 C 35 6 C 1.3986720 27 6 C 36 6 C 1.4114465 35 6 C 36 6 C 1.3860051 36 6 C 37 8 O 1.3558518 41 6 C 42 6 C 1.4086630 42 6 C 43 6 C 1.3729380 43 6 C 44 8 O 1.3609673 43 6 C 45 6 C 1.4206084 45 6 C 46 6 C 1.4270118 46 6 C 47 8 O 1.2672374 11 7 N 48 6 C 1.4364791 46 6 C 48 6 C 1.4887997 45 6 C 49 6 C 1.4072026 41 6 C 50 6 C 1.4221495 49 6 C 50 6 C 1.3773867 50 6 C 51 8 O 1.3483233 53 6 C 54 8 O 1.2291907 55 6 C 56 6 C 1.4015890 56 6 C 57 6 C 1.3795490 57 6 C 58 8 O 1.3460500 57 6 C 59 6 C 1.4221323 60 6 C 61 8 O 1.2415416 3 7 N 62 6 C 1.4401348 59 6 C 63 6 C 1.4010542 55 6 C 64 6 C 1.4136774 63 6 C 64 6 C 1.3832805 64 6 C 65 8 O 1.3575883 24 6 C 66 1 H 1.0874823 24 6 C 67 1 H 1.0874463 24 6 C 68 1 H 1.0867625 28 6 C 69 1 H 1.0793511 30 8 O 70 1 H 0.9834202 34 6 C 71 1 H 1.0994533 34 6 C 72 1 H 1.0990419 35 6 C 73 1 H 1.0800532 37 8 O 74 1 H 0.9679620 38 6 C 75 1 H 1.0907150 38 6 C 76 1 H 1.0862214 38 6 C 77 1 H 1.0876818 42 6 C 78 1 H 1.0792054 44 8 O 79 1 H 0.9673283 48 6 C 80 1 H 1.1035790 48 6 C 81 1 H 1.1000339 49 6 C 82 1 H 1.0788449 51 8 O 83 1 H 0.9930273 52 6 C 84 1 H 1.0927010 52 6 C 85 1 H 1.0866558 52 6 C 86 1 H 1.0892032 56 6 C 87 1 H 1.0795010 58 8 O 88 1 H 0.9941157 62 6 C 89 1 H 1.0910837 62 6 C 90 1 H 1.1009145 63 6 C 91 1 H 1.0772081 65 8 O 92 1 H 0.9644744 (min) 93 7 N 94 1 H 1.0193493 93 7 N 95 1 H 1.0183102 93 7 N 96 1 H 1.0172629 2 42 Mo 97 7 N 1.8976373 97 7 N 98 7 N 1.1199106 * 8 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 33 1.0916525 1.1035790 1.0772081 6 C 6 C 23 1.4217682 1.5334976 1.3729380 1 H 7 N 3 1.0183075 1.0193493 1.0172629 6 C 7 N 9 1.4524202 1.4733796 1.4364791 7 N 7 N 1 1.1199106 1.1199106 1.1199106 1 H 8 O 6 0.9783880 0.9941157 0.9644744 6 C 8 O 11 1.3013290 1.3609673 1.2238685 7 N 42 Mo 4 1.9475518 1.9972078 1.8976373 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 0.00 0.00 0.00 0.00 0.00 eigval : -32.45 6.36 18.68 24.14 28.10 32.96 eigval : 37.20 41.17 46.80 48.95 55.09 67.53 eigval : 69.45 75.44 79.72 83.39 89.51 92.85 eigval : 97.18 99.21 107.81 117.70 120.24 123.47 eigval : 133.05 137.14 145.66 150.86 155.38 158.61 eigval : 161.64 166.88 174.76 179.58 183.59 194.76 eigval : 198.61 204.44 205.99 211.19 214.55 220.09 eigval : 221.54 240.37 241.68 248.31 251.36 263.37 eigval : 266.00 279.98 286.21 301.78 310.98 316.02 eigval : 324.91 329.66 336.47 337.27 348.17 355.11 eigval : 359.72 362.75 366.39 370.39 373.78 382.27 eigval : 383.24 387.32 389.54 394.08 403.60 405.53 eigval : 410.40 413.80 420.08 425.30 433.71 435.45 eigval : 439.22 445.17 446.29 451.43 455.75 462.38 eigval : 463.17 468.21 476.66 482.24 488.58 490.49 eigval : 495.03 496.45 510.91 528.07 533.79 542.79 eigval : 552.07 559.73 571.32 589.99 591.49 599.28 eigval : 608.08 620.34 627.04 632.61 635.33 639.10 eigval : 641.25 656.13 664.30 670.30 673.59 682.02 eigval : 695.50 703.28 713.40 729.27 758.73 768.71 eigval : 778.60 781.76 806.51 825.29 831.26 831.41 eigval : 844.23 849.22 858.15 859.49 861.02 867.57 eigval : 876.09 879.59 903.56 918.19 926.53 953.48 eigval : 961.93 969.99 970.33 982.37 985.69 989.32 eigval : 991.88 998.08 1000.05 1003.65 1015.93 1029.05 eigval : 1045.44 1049.39 1053.79 1062.77 1072.67 1081.33 eigval : 1082.81 1095.24 1104.92 1113.16 1118.01 1120.57 eigval : 1128.20 1128.97 1135.19 1141.80 1143.38 1148.76 eigval : 1157.75 1166.87 1171.44 1176.48 1184.42 1186.70 eigval : 1189.44 1193.65 1197.36 1205.87 1209.63 1214.85 eigval : 1217.89 1222.63 1229.84 1232.16 1235.58 1239.37 eigval : 1240.58 1242.64 1246.96 1253.54 1257.86 1268.74 eigval : 1283.20 1285.32 1289.68 1307.75 1311.65 1316.52 eigval : 1321.99 1330.83 1333.97 1341.34 1346.73 1347.47 eigval : 1351.51 1358.49 1364.32 1364.64 1365.32 1368.05 eigval : 1393.94 1399.18 1407.97 1422.35 1423.92 1436.88 eigval : 1437.37 1439.78 1441.43 1444.55 1445.93 1451.49 eigval : 1454.11 1456.90 1457.09 1459.06 1460.59 1462.52 eigval : 1476.85 1478.73 1482.66 1494.45 1501.34 1511.75 eigval : 1517.88 1524.53 1530.25 1536.23 1540.81 1562.83 eigval : 1567.68 1573.53 1596.70 1613.41 1640.58 2159.30 eigval : 2809.68 2819.68 2838.89 2843.25 2855.09 2866.43 eigval : 2869.52 2875.33 2883.01 2884.11 2912.52 2918.86 eigval : 2921.51 2927.88 2928.96 2941.26 2966.91 2970.98 eigval : 2976.07 2986.28 2996.59 3000.77 3029.43 3030.41 eigval : 3033.23 3035.66 3040.48 3044.66 3047.65 3083.85 eigval : 3096.22 3101.49 3105.41 3105.65 3123.65 3149.93 eigval : 3367.79 3375.03 3397.75 3466.72 3481.40 3515.02 reduced masses (amu) 1: 18.92 2: 20.30 3: 21.85 4: 13.69 5: 15.56 6: 17.78 7: 13.38 8: 15.04 9: 15.56 10: 13.72 11: 14.73 12: 14.18 13: 15.02 14: 13.81 15: 15.98 16: 15.02 17: 14.06 18: 13.58 19: 15.65 20: 12.13 21: 13.98 22: 13.02 23: 16.01 24: 14.08 25: 9.16 26: 12.48 27: 13.78 28: 12.88 29: 10.86 30: 13.02 31: 11.36 32: 15.83 33: 16.05 34: 13.66 35: 15.39 36: 13.92 37: 12.70 38: 14.87 39: 21.71 40: 16.40 41: 14.41 42: 9.64 43: 14.30 44: 10.31 45: 10.49 46: 4.94 47: 12.33 48: 10.23 49: 12.01 50: 10.79 51: 24.95 52: 11.50 53: 10.36 54: 17.41 55: 15.08 56: 19.02 57: 12.46 58: 10.14 59: 11.11 60: 18.32 61: 12.67 62: 14.98 63: 16.29 64: 12.81 65: 13.96 66: 12.70 67: 17.56 68: 11.78 69: 11.98 70: 11.87 71: 13.37 72: 12.11 73: 15.73 74: 10.17 75: 10.73 76: 9.81 77: 12.08 78: 8.37 79: 10.88 80: 12.78 81: 17.13 82: 11.53 83: 10.59 84: 10.36 85: 8.00 86: 5.89 87: 13.51 88: 13.36 89: 13.75 90: 13.61 91: 14.77 92: 14.19 93: 12.84 94: 14.61 95: 12.82 96: 15.81 97: 15.73 98: 11.74 99: 15.85 100: 13.10 101: 10.85 102: 10.30 103: 10.27 104: 11.76 105: 10.92 106: 11.05 107: 9.93 108: 12.22 109: 10.58 110: 11.10 111: 10.93 112: 11.38 113: 10.95 114: 10.91 115: 3.16 116: 11.18 117: 10.90 118: 11.20 119: 11.11 120: 10.63 121: 11.67 122: 11.51 123: 11.51 124: 11.50 125: 2.43 126: 12.04 127: 7.70 128: 6.85 129: 6.11 130: 3.97 131: 10.14 132: 9.47 133: 7.67 134: 3.68 135: 4.71 136: 8.05 137: 4.75 138: 4.05 139: 5.59 140: 3.22 141: 6.86 142: 7.94 143: 7.89 144: 10.83 145: 8.24 146: 10.18 147: 8.03 148: 7.14 149: 6.51 150: 5.57 151: 7.94 152: 7.40 153: 8.01 154: 7.71 155: 9.09 156: 8.23 157: 7.58 158: 7.86 159: 7.18 160: 8.47 161: 8.42 162: 9.16 163: 8.71 164: 7.62 165: 9.99 166: 7.70 167: 4.39 168: 5.11 169: 5.11 170: 5.64 171: 6.15 172: 5.07 173: 8.66 174: 7.62 175: 6.75 176: 6.61 177: 6.38 178: 6.61 179: 5.71 180: 5.77 181: 6.92 182: 6.29 183: 7.63 184: 6.93 185: 7.76 186: 4.91 187: 7.56 188: 3.43 189: 6.16 190: 7.05 191: 5.33 192: 4.98 193: 8.31 194: 4.70 195: 8.89 196: 4.24 197: 4.94 198: 8.02 199: 3.91 200: 6.74 201: 8.77 202: 11.19 203: 11.42 204: 4.99 205: 4.22 206: 4.33 207: 4.35 208: 4.41 209: 7.78 210: 7.15 211: 10.40 212: 11.09 213: 4.78 214: 4.54 215: 3.64 216: 9.11 217: 10.15 218: 10.65 219: 9.42 220: 3.43 221: 5.76 222: 3.92 223: 8.99 224: 1.83 225: 2.64 226: 2.10 227: 8.39 228: 9.26 229: 5.72 230: 4.98 231: 2.48 232: 1.93 233: 2.89 234: 3.72 235: 1.95 236: 1.97 237: 1.98 238: 1.86 239: 11.07 240: 11.39 241: 11.08 242: 5.39 243: 9.13 244: 6.76 245: 4.92 246: 12.64 247: 12.25 248: 12.42 249: 11.86 250: 12.83 251: 13.08 252: 13.99 253: 1.86 254: 1.76 255: 1.93 256: 1.92 257: 1.72 258: 1.87 259: 1.54 260: 1.49 261: 1.55 262: 1.51 263: 1.75 264: 1.74 265: 1.73 266: 1.78 267: 1.79 268: 1.92 269: 1.74 270: 1.72 271: 1.73 272: 1.73 273: 1.73 274: 1.76 275: 1.88 276: 1.48 277: 1.94 278: 1.62 279: 1.31 280: 1.81 281: 1.97 282: 1.82 283: 1.82 284: 1.82 285: 1.82 286: 1.82 287: 1.82 288: 1.89 289: 1.46 290: 1.92 291: 1.93 292: 1.86 293: 1.86 294: 1.85 IR intensities (km·mol⁻¹) 1: 31.05 2: 93.72 3: 12.16 4:268.55 5: 1.49 6: 2.34 7:****** 8: 1.10 9: 5.77 10: 60.82 11:143.97 12: 58.86 13:313.51 14:124.11 15: 10.40 16: 24.27 17:882.38 18:207.14 19: 16.41 20: 7.05 21: 0.61 22: 30.29 23: 34.32 24: 3.59 25:583.45 26: 71.89 27: 34.14 28: 24.21 29:547.52 30: 13.18 31: 95.20 32: 0.78 33: 2.93 34: 25.04 35: 5.07 36: 2.53 37: 41.57 38: 1.09 39: 77.43 40: 6.17 41: 17.86 42:253.82 43:840.13 44: 21.42 45:809.28 46: 2.02 47:245.68 48: 9.02 49:224.31 50: 38.82 51: 69.64 52:971.16 53: 24.96 54: 83.78 55:113.75 56:472.25 57: 53.34 58:433.37 59: 57.17 60: 36.40 61:119.95 62: 4.19 63: 24.91 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259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 280: 0.00 281: 0.00 282: 0.00 283: 0.00 284: 0.00 285: 0.00 286: 0.00 287: 0.00 288: 0.00 289: 0.00 290: 0.00 291: 0.00 292: 0.00 293: 0.00 294: 0.00 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 287 : : # imaginary freq. 1 : : 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 6.36 -2.65674 ( 0.03%) -1.66742 ( 99.97%) -1.66768 2 18.68 -2.01856 ( 1.91%) -1.34828 ( 98.09%) -1.36107 3 24.14 -1.86672 ( 5.15%) -1.27230 ( 94.85%) -1.30291 4 28.10 -1.77674 ( 9.07%) -1.22725 ( 90.93%) -1.27709 5 32.96 -1.68236 ( 15.89%) -1.17998 ( 84.11%) -1.25979 6 37.20 -1.61091 ( 23.45%) -1.14417 ( 76.55%) -1.25361 7 41.17 -1.55097 ( 31.49%) -1.11411 ( 68.51%) -1.25168 8 46.80 -1.47528 ( 43.43%) -1.07612 ( 56.57%) -1.24947 9 48.95 -1.44880 ( 47.88%) -1.06282 ( 52.12%) -1.24764 10 55.09 -1.37921 ( 59.57%) -1.02784 ( 40.43%) -1.23715 11 67.53 -1.25939 ( 76.89%) -0.96750 ( 23.11%) -1.19195 12 69.45 -1.24294 ( 78.82%) -0.95920 ( 21.18%) -1.18286 13 75.44 -1.19441 ( 83.83%) -0.93469 ( 16.17%) -1.15240 14 79.72 -1.16209 ( 86.60%) -0.91834 ( 13.40%) -1.12943 15 83.39 -1.13582 ( 88.55%) -0.90503 ( 11.45%) -1.10940 16 89.51 -1.09441 ( 91.13%) -0.88402 ( 8.87%) -1.07574 17 92.85 -1.07308 ( 92.24%) -0.87319 ( 7.76%) -1.05758 18 97.18 -1.04653 ( 93.45%) -0.85968 ( 6.55%) -1.03430 19 99.21 -1.03450 ( 93.94%) -0.85355 ( 6.06%) -1.02354 20 107.81 -0.98629 ( 95.58%) -0.82894 ( 4.42%) -0.97933 21 117.70 -0.93551 ( 96.85%) -0.80292 ( 3.15%) -0.93133 22 120.24 -0.92324 ( 97.10%) -0.79662 ( 2.90%) -0.91957 23 123.47 -0.90798 ( 97.38%) -0.78876 ( 2.62%) -0.90486 24 133.05 -0.86506 ( 98.04%) -0.76661 ( 1.96%) -0.86314 25 137.14 -0.84774 ( 98.26%) -0.75764 ( 1.74%) -0.84617 26 145.66 -0.81340 ( 98.63%) -0.73979 ( 1.37%) -0.81239 27 150.86 -0.79349 ( 98.81%) -0.72940 ( 1.19%) -0.79273 28 155.38 -0.77677 ( 98.94%) -0.72066 ( 1.06%) -0.77617 29 158.61 -0.76515 ( 99.02%) -0.71456 ( 0.98%) -0.76466 30 161.64 -0.75447 ( 99.09%) -0.70895 ( 0.91%) -0.75405 31 166.88 -0.73653 ( 99.20%) -0.69950 ( 0.80%) -0.73624 32 174.76 -0.71068 ( 99.33%) -0.68583 ( 0.67%) -0.71051 33 179.58 -0.69550 ( 99.40%) -0.67777 ( 0.60%) -0.69539 34 183.59 -0.68325 ( 99.45%) -0.67124 ( 0.55%) -0.68318 35 194.76 -0.65058 ( 99.57%) -0.65374 ( 0.43%) -0.65060 36 198.61 -0.63980 ( 99.60%) -0.64793 ( 0.40%) -0.63983 37 204.44 -0.62396 ( 99.64%) -0.63936 ( 0.36%) -0.62401 38 205.99 -0.61984 ( 99.65%) -0.63713 ( 0.35%) -0.61990 39 211.19 -0.60624 ( 99.69%) -0.62974 ( 0.31%) -0.60631 40 214.55 -0.59767 ( 99.71%) -0.62506 ( 0.29%) -0.59775 41 220.09 -0.58389 ( 99.73%) -0.61752 ( 0.27%) -0.58398 42 221.54 -0.58033 ( 99.74%) -0.61556 ( 0.26%) -0.58042 43 240.37 -0.53670 ( 99.81%) -0.59140 ( 0.19%) -0.53681 44 241.68 -0.53384 ( 99.82%) -0.58980 ( 0.18%) -0.53394 45 248.31 -0.51955 ( 99.84%) -0.58178 ( 0.16%) -0.51965 46 251.36 -0.51313 ( 99.84%) -0.57816 ( 0.16%) -0.51323 47 263.37 -0.48875 ( 99.87%) -0.56433 ( 0.13%) -0.48885 48 266.00 -0.48361 ( 99.88%) -0.56138 ( 0.12%) -0.48370 49 279.98 -0.45731 ( 99.90%) -0.54622 ( 0.10%) -0.45740 50 286.21 -0.44611 ( 99.91%) -0.53970 ( 0.09%) -0.44620 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.123E+25 33264.070 202.210 206.145 ROT 0.101E+09 888.752 2.981 39.609 INT 0.124E+33 34152.823 205.191 245.754 TR 0.244E+29 1481.254 4.968 46.114 TOT 35634.0765 210.1590 291.8673 1221.1730 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.567865E-01 0.793849E+00 0.138676E+00 0.655173E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -169.364964491928 Eh :: ::.................................................:: :: total energy -170.020137891715 Eh :: :: zero point energy 0.737062475902 Eh :: :: G(RRHO) w/o ZPVE -0.081889076115 Eh :: :: G(RRHO) contrib. 0.655173399787 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: imag cut-off (cm-1) : 5.00 found 1 significant imaginary frequency writing imag mode distorted coords to xtbhess.xyz for further optimization. optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -170.020137891715 Eh | | TOTAL ENTHALPY -169.226288900344 Eh | | TOTAL FREE ENERGY -169.364964491928 Eh | | GRADIENT NORM 0.000443030115 Eh/α | | HOMO-LUMO GAP 0.094115364089 eV | ------------------------------------------------- ######################################################################## [WARNING] Runtime exception occurred -8- hessian_numhess: Hessian element 97 76 is not symmetric: 1.059523E-02 -1.344200E-03 -7- hessian_numhess: Hessian element 97 1 is not symmetric: 1.210178E-02 -1.249715E-03 -6- hessian_numhess: Hessian element 94 76 is not symmetric: -9.993207E-03 2.592219E-03 -5- hessian_numhess: Hessian element 94 1 is not symmetric: -2.261115E-02 -8.886647E-03 -4- hessian_numhess: Hessian element 76 97 is not symmetric: -1.344200E-03 1.059523E-02 -3- hessian_numhess: Hessian element 76 94 is not symmetric: 2.592219E-03 -9.993207E-03 -2- hessian_numhess: Hessian element 1 97 is not symmetric: -1.249715E-03 1.210178E-02 -1- hessian_numhess: Hessian element 1 94 is not symmetric: -8.886647E-03 -2.261115E-02 ######################################################################## ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:27:40.481 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 30.730 sec * cpu-time: 0 d, 0 h, 5 min, 59.157 sec * ratio c/w: 11.687 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.255 sec * cpu-time: 0 d, 0 h, 0 min, 2.974 sec * ratio c/w: 11.648 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 8.896 sec * cpu-time: 0 d, 0 h, 1 min, 46.693 sec * ratio c/w: 11.994 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 21.086 sec * cpu-time: 0 d, 0 h, 4 min, 6.924 sec * ratio c/w: 11.710 speedup