----------------------------------------------------------- | ===================== | | 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 12:34:33.704 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 2 --ohess -- orca.xyz hostname : node066 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 267 : : # atomic orbitals 266 : : # shells 154 : : # electrons 282 : : 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 -155.0968700 -0.155097E+03 0.619E+00 1.49 0.0 T 2 -153.2666559 0.183021E+01 0.662E+00 0.15 1.0 T 3 -156.9285030 -0.366185E+01 0.312E+00 0.58 1.0 T 4 -156.9793102 -0.508072E-01 0.200E+00 0.85 1.0 T 5 -156.4086084 0.570702E+00 0.218E+00 0.31 1.0 T 6 -156.9224711 -0.513863E+00 0.132E+00 1.12 1.0 T 7 -156.9973093 -0.748382E-01 0.539E-01 0.74 1.0 T 8 -157.0068421 -0.953275E-02 0.397E-01 0.52 1.0 T 9 -157.0081661 -0.132402E-02 0.309E-01 0.42 1.0 T 10 -157.0093540 -0.118791E-02 0.258E-01 0.30 1.0 T 11 -157.0137198 -0.436581E-02 0.146E-01 0.13 1.0 T 12 -157.0134515 0.268310E-03 0.132E-01 0.14 1.0 T 13 -157.0069037 0.654783E-02 0.403E-01 0.06 1.0 T 14 -157.0140477 -0.714401E-02 0.646E-02 0.10 1.0 T 15 -157.0138970 0.150697E-03 0.126E-01 0.14 1.0 T 16 -157.0143344 -0.437386E-03 0.429E-02 0.12 1.0 T 17 -157.0144274 -0.929931E-04 0.152E-02 0.11 1.0 T 18 -157.0144265 0.878883E-06 0.772E-03 0.12 1.3 T 19 -157.0144311 -0.465522E-05 0.376E-03 0.11 2.7 T 20 -157.0144311 0.435998E-08 0.118E-03 0.11 8.5 T 21 -157.0144312 -0.758823E-07 0.567E-04 0.11 17.7 T 22 -157.0144312 0.240318E-07 0.846E-04 0.11 11.9 T *** convergence criteria satisfied after 22 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7863978 -21.3990 ... ... ... ... 136 2.0000 -0.4177225 -11.3668 137 2.0000 -0.4096574 -11.1473 138 2.0000 -0.4075271 -11.0894 139 2.0000 -0.4063411 -11.0571 140 2.0000 -0.3858230 -10.4988 141 0.9863 -0.3531985 -9.6110 142 0.8952 -0.3511760 -9.5560 (HOMO) 143 0.0924 -0.3469676 -9.4415 (LUMO) 144 0.0262 -0.3457038 -9.4071 145 0.0000 -0.3388026 -9.2193 146 -0.3143974 -8.5552 147 -0.3132117 -8.5229 ... ... ... 266 1.9416675 52.8355 ------------------------------------------------------------- HL-Gap 0.0042084 Eh 0.1145 eV Fermi-level -0.3593517 Eh -9.7785 eV transition dipole moment (au) for excitation: 141 142 X Y Z -0.0940 -0.0781 0.0603 total (au/Debye): 0.136 0.346 dE (eV) : 0.055 oscillator strength : 0.35422E-04 SCC (total) 0 d, 0 h, 0 min, 0.435 sec SCC setup ... 0 min, 0.005 sec ( 1.132%) Dispersion ... 0 min, 0.004 sec ( 1.015%) classical contributions ... 0 min, 0.000 sec ( 0.100%) integral evaluation ... 0 min, 0.024 sec ( 5.449%) iterations ... 0 min, 0.334 sec ( 76.785%) molecular gradient ... 0 min, 0.033 sec ( 7.693%) printout ... 0 min, 0.034 sec ( 7.815%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -155.124287413881 Eh :: :: total w/o Gsasa/hb -155.080018996640 Eh :: :: gradient norm 0.098607177742 Eh/a0 :: :: HOMO-LUMO gap 0.114516718333 eV :: ::.................................................:: :: SCC energy -157.014431188214 Eh :: :: -> isotropic ES 0.236190591843 Eh :: :: -> anisotropic ES -0.007712994660 Eh :: :: -> anisotropic XC 0.111916479602 Eh :: :: -> dispersion -0.143859310225 Eh :: :: -> Gsolv -0.096141539251 Eh :: :: -> Gelec -0.051873122010 Eh :: :: -> Gsasa -0.048792297113 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.881417617057 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.999999999955 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 297 : : ANC micro-cycles 20 : : degrees of freedom 291 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9619690590705273E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010089 0.010140 0.010249 0.010367 0.010414 0.010555 0.010640 0.010755 0.010773 0.010933 0.011199 Highest eigenvalues 2.162334 2.162444 2.163741 2.205685 2.217172 2.220924 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -157.0144312 -0.157014E+03 0.205E-04 0.11 0.0 T 2 -157.0144311 0.131251E-06 0.190E-03 0.11 5.3 T 3 -157.0144312 -0.125941E-06 0.377E-04 0.11 26.7 T 4 -157.0144312 -0.837881E-08 0.520E-05 0.11 193.4 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.040 sec * total energy : -155.1242874 Eh change -0.2678198E-07 Eh gradient norm : 0.0986017 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3476467 α lambda -0.1929374E-01 maximum displ.: 0.0974926 α in ANC's #66, #31, #183, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -157.1141270 -0.157114E+03 0.138E-01 0.12 0.0 T 2 -157.1140251 0.101899E-03 0.133E-01 0.13 1.0 T 3 -157.1093531 0.467198E-02 0.385E-01 0.06 1.0 T 4 -157.1141781 -0.482504E-02 0.136E-01 0.13 1.0 T 5 -157.1143327 -0.154584E-03 0.479E-02 0.12 1.0 T 6 -157.1143353 -0.253648E-05 0.334E-02 0.12 1.0 T 7 -157.1143881 -0.528420E-04 0.193E-02 0.11 1.0 T 8 -157.1144045 -0.164071E-04 0.460E-03 0.11 2.2 T 9 -157.1144028 0.173406E-05 0.646E-03 0.12 1.6 T 10 -157.1144050 -0.218493E-05 0.666E-04 0.11 15.1 T 11 -157.1144050 -0.189967E-07 0.596E-04 0.12 16.9 T 12 -157.1144050 0.112954E-07 0.706E-04 0.12 14.2 T SCC iter. ... 0 min, 0.153 sec gradient ... 0 min, 0.033 sec * total energy : -155.1376673 Eh change -0.1337985E-01 Eh gradient norm : 0.0376407 Eh/α predicted -0.1081504E-01 ( -19.17%) displ. norm : 0.3717401 α lambda -0.6064007E-02 maximum displ.: 0.1167159 α in ANC's #19, #66, #24, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -157.1622678 -0.157162E+03 0.251E-01 0.07 0.0 T 2 -157.1504964 0.117714E-01 0.806E-01 0.51 1.0 T 3 -157.1604733 -0.997691E-02 0.320E-01 0.28 1.0 T 4 -157.1645278 -0.405447E-02 0.125E-01 0.09 1.0 T 5 -157.1651902 -0.662404E-03 0.827E-02 0.12 1.0 T 6 -157.1652089 -0.187499E-04 0.386E-02 0.12 1.0 T 7 -157.1653031 -0.941682E-04 0.121E-02 0.11 1.0 T 8 -157.1653043 -0.121600E-05 0.930E-03 0.11 1.1 T 9 -157.1653051 -0.811288E-06 0.155E-03 0.11 6.5 T 10 -157.1653049 0.252999E-06 0.281E-03 0.11 3.6 T 11 -157.1653052 -0.315959E-06 0.104E-03 0.11 9.7 T 12 -157.1653052 -0.395123E-07 0.511E-04 0.11 19.7 T 13 -157.1653052 -0.270137E-08 0.511E-04 0.11 19.7 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.037 sec * total energy : -155.1413969 Eh change -0.3729640E-02 Eh gradient norm : 0.0103598 Eh/α predicted -0.3452531E-02 ( -7.43%) displ. norm : 0.3074424 α lambda -0.1379526E-02 maximum displ.: 0.1341926 α in ANC's #19, #24, #13, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -157.1622939 -0.157162E+03 0.413E-01 0.05 0.0 T 2 -157.1377865 0.245074E-01 0.129E+00 0.75 1.0 T 3 -157.1610119 -0.232253E-01 0.454E-01 0.40 1.0 T 4 -157.1689279 -0.791603E-02 0.204E-01 0.15 1.0 T 5 -157.1702349 -0.130699E-02 0.503E-02 0.09 1.0 T 6 -157.1702310 0.391739E-05 0.445E-02 0.10 1.0 T 7 -157.1700358 0.195115E-03 0.674E-02 0.09 1.0 T 8 -157.1702648 -0.228947E-03 0.226E-02 0.10 1.0 T 9 -157.1702787 -0.138722E-04 0.135E-02 0.10 1.0 T 10 -157.1702866 -0.793096E-05 0.427E-03 0.10 2.4 T 11 -157.1702867 -0.809547E-07 0.330E-03 0.10 3.0 T 12 -157.1702870 -0.368644E-06 0.147E-03 0.10 6.8 T 13 -157.1702871 -0.740075E-07 0.384E-04 0.10 26.2 T 14 -157.1702871 0.826137E-08 0.553E-04 0.10 18.2 T SCC iter. ... 0 min, 0.179 sec gradient ... 0 min, 0.038 sec * total energy : -155.1424190 Eh change -0.1022025E-02 Eh gradient norm : 0.0088565 Eh/α predicted -0.7549626E-03 ( -26.13%) displ. norm : 0.3988977 α lambda -0.1062303E-02 maximum displ.: 0.1904487 α in ANC's #19, #13, #24, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -157.1557387 -0.157156E+03 0.504E-01 0.03 0.0 T 2 -157.1203272 0.354115E-01 0.158E+00 0.86 1.0 T 3 -157.1542217 -0.338945E-01 0.540E-01 0.45 1.0 T 4 -157.1646655 -0.104438E-01 0.272E-01 0.15 1.0 T 5 -157.1670092 -0.234367E-02 0.813E-02 0.08 1.0 T 6 -157.1669964 0.127328E-04 0.711E-02 0.08 1.0 T 7 -157.1667625 0.233909E-03 0.792E-02 0.07 1.0 T 8 -157.1671198 -0.357291E-03 0.185E-02 0.09 1.0 T 9 -157.1671050 0.148035E-04 0.332E-02 0.09 1.0 T 10 -157.1671507 -0.457089E-04 0.507E-03 0.09 2.0 T 11 -157.1671506 0.122039E-06 0.432E-03 0.09 2.3 T 12 -157.1671510 -0.362348E-06 0.324E-03 0.09 3.1 T 13 -157.1671513 -0.355201E-06 0.107E-03 0.09 9.4 T 14 -157.1671513 -0.321988E-07 0.254E-04 0.09 39.6 T 15 -157.1671513 -0.858336E-11 0.191E-04 0.09 52.7 T SCC iter. ... 0 min, 0.205 sec gradient ... 0 min, 0.033 sec * total energy : -155.1431770 Eh change -0.7580564E-03 Eh gradient norm : 0.0075842 Eh/α predicted -0.6156672E-03 ( -18.78%) displ. norm : 0.3936925 α lambda -0.6922063E-03 maximum displ.: 0.1836533 α in ANC's #13, #19, #6, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -157.1558947 -0.157156E+03 0.426E-01 0.03 0.0 T 2 -157.1251416 0.307531E-01 0.142E+00 0.73 1.0 T 3 -157.1510983 -0.259567E-01 0.537E-01 0.36 1.0 T 4 -157.1630424 -0.119441E-01 0.131E-01 0.10 1.0 T 5 -157.1621428 0.899628E-03 0.200E-01 0.06 1.0 T 6 -157.1632559 -0.111316E-02 0.509E-02 0.08 1.0 T 7 -157.1635040 -0.248035E-03 0.221E-02 0.08 1.0 T 8 -157.1635118 -0.780016E-05 0.182E-02 0.08 1.0 T 9 -157.1635207 -0.892797E-05 0.154E-02 0.08 1.0 T 10 -157.1635300 -0.932647E-05 0.264E-03 0.08 3.8 T 11 -157.1635299 0.143595E-06 0.220E-03 0.08 4.6 T 12 -157.1635300 -0.102472E-06 0.169E-03 0.08 6.0 T 13 -157.1635300 -0.677275E-07 0.683E-04 0.08 14.7 T 14 -157.1635301 -0.142215E-07 0.201E-04 0.08 49.9 T SCC iter. ... 0 min, 0.196 sec gradient ... 0 min, 0.039 sec * total energy : -155.1437112 Eh change -0.5341794E-03 Eh gradient norm : 0.0066802 Eh/α predicted -0.3997480E-03 ( -25.17%) displ. norm : 0.4528894 α lambda -0.6862075E-03 maximum displ.: 0.2158483 α in ANC's #13, #19, #11, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -157.1587176 -0.157159E+03 0.289E-01 0.04 0.0 T 2 -157.1367131 0.220045E-01 0.109E+00 0.50 1.0 T 3 -157.1524164 -0.157033E-01 0.470E-01 0.23 1.0 T 4 -157.1594507 -0.703430E-02 0.239E-01 0.05 1.0 T 5 -157.1613346 -0.188394E-02 0.133E-01 0.09 1.0 T 6 -157.1615779 -0.243280E-03 0.914E-02 0.09 1.0 T 7 -157.1619299 -0.351962E-03 0.378E-02 0.08 1.0 T 8 -157.1619737 -0.438194E-04 0.201E-02 0.08 1.0 T 9 -157.1619887 -0.149632E-04 0.659E-03 0.08 1.5 T 10 -157.1619892 -0.489929E-06 0.708E-03 0.08 1.4 T 11 -157.1619909 -0.176863E-05 0.373E-03 0.07 2.7 T 12 -157.1619914 -0.460396E-06 0.131E-03 0.07 7.7 T 13 -157.1619914 -0.562776E-07 0.348E-04 0.07 28.8 T 14 -157.1619914 -0.129594E-08 0.287E-04 0.07 35.0 T SCC iter. ... 0 min, 0.182 sec gradient ... 0 min, 0.039 sec * total energy : -155.1442416 Eh change -0.5303752E-03 Eh gradient norm : 0.0060625 Eh/α predicted -0.4135522E-03 ( -22.03%) displ. norm : 0.4647754 α lambda -0.5711882E-03 maximum displ.: 0.2119385 α in ANC's #13, #11, #6, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -157.1622323 -0.157162E+03 0.150E-01 0.05 0.0 T 2 -157.1484838 0.137485E-01 0.733E-01 0.28 1.0 T 3 -157.1599130 -0.114292E-01 0.266E-01 0.12 1.0 T 4 -157.1543478 0.556516E-02 0.453E-01 0.02 1.0 T 5 -157.1622251 -0.787729E-02 0.150E-01 0.09 1.0 T 6 -157.1627770 -0.551906E-03 0.788E-02 0.08 1.0 T 7 -157.1629070 -0.129983E-03 0.500E-02 0.08 1.0 T 8 -157.1629793 -0.723550E-04 0.289E-02 0.08 1.0 T 9 -157.1629965 -0.171589E-04 0.227E-02 0.07 1.0 T 10 -157.1630082 -0.117397E-04 0.143E-02 0.07 1.0 T 11 -157.1630155 -0.726043E-05 0.517E-03 0.07 1.9 T 12 -157.1630166 -0.113963E-05 0.935E-04 0.07 10.7 T 13 -157.1630166 0.231715E-07 0.129E-03 0.07 7.8 T 14 -157.1630167 -0.556577E-07 0.334E-04 0.07 30.1 T 15 -157.1630167 -0.272107E-08 0.233E-04 0.07 43.2 T SCC iter. ... 0 min, 0.207 sec gradient ... 0 min, 0.040 sec * total energy : -155.1446725 Eh change -0.4309741E-03 Eh gradient norm : 0.0061796 Eh/α predicted -0.3472868E-03 ( -19.42%) displ. norm : 0.4433184 α lambda -0.4301516E-03 maximum displ.: 0.2072506 α in ANC's #11, #13, #6, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -157.1651994 -0.157165E+03 0.648E-02 0.07 0.0 T 2 -157.1635646 0.163476E-02 0.226E-01 0.10 1.0 T 3 -157.1649089 -0.134427E-02 0.125E-01 0.06 1.0 T 4 -157.1652228 -0.313943E-03 0.375E-02 0.07 1.0 T 5 -157.1647724 0.450414E-03 0.979E-02 0.06 1.0 T 6 -157.1651946 -0.422180E-03 0.269E-02 0.07 1.0 T 7 -157.1652280 -0.333866E-04 0.534E-03 0.07 1.9 T 8 -157.1652300 -0.201469E-05 0.215E-03 0.07 4.7 T 9 -157.1652302 -0.218537E-06 0.206E-03 0.07 4.9 T 10 -157.1652303 -0.100280E-06 0.163E-03 0.07 6.2 T 11 -157.1652304 -0.101215E-06 0.335E-04 0.07 30.0 T 12 -157.1652304 0.678256E-09 0.382E-04 0.07 26.3 T SCC iter. ... 0 min, 0.156 sec gradient ... 0 min, 0.033 sec * total energy : -155.1450079 Eh change -0.3353813E-03 Eh gradient norm : 0.0058040 Eh/α predicted -0.2573735E-03 ( -23.26%) displ. norm : 0.4072031 α lambda -0.3785176E-03 maximum displ.: 0.2211286 α in ANC's #11, #13, #6, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -157.1674610 -0.157167E+03 0.677E-02 0.08 0.0 T 2 -157.1529795 0.144815E-01 0.650E-01 0.01 1.0 T 3 -157.1674944 -0.145149E-01 0.636E-02 0.08 1.0 T 4 -157.1675139 -0.194881E-04 0.389E-02 0.07 1.0 T 5 -157.1675155 -0.159294E-05 0.203E-02 0.07 1.0 T 6 -157.1675323 -0.168204E-04 0.945E-03 0.07 1.1 T 7 -157.1675381 -0.582346E-05 0.669E-03 0.07 1.5 T 8 -157.1675419 -0.375646E-05 0.466E-03 0.07 2.2 T 9 -157.1675427 -0.775313E-06 0.143E-03 0.07 7.0 T 10 -157.1675427 0.234820E-09 0.128E-03 0.07 7.9 T 11 -157.1675427 -0.690595E-07 0.256E-04 0.07 39.3 T 12 -157.1675427 0.166678E-07 0.654E-04 0.07 15.4 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.037 sec * total energy : -155.1453188 Eh change -0.3109183E-03 Eh gradient norm : 0.0048397 Eh/α predicted -0.2206409E-03 ( -29.04%) displ. norm : 0.4181184 α lambda -0.3843165E-03 maximum displ.: 0.2504948 α in ANC's #11, #6, #8, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -157.1683075 -0.157168E+03 0.724E-02 0.08 0.0 T 2 -157.1394766 0.288309E-01 0.889E-01 0.01 1.0 T 3 -157.1683142 -0.288376E-01 0.579E-02 0.07 1.0 T 4 -157.1682030 0.111246E-03 0.762E-02 0.08 1.0 T 5 -157.1683288 -0.125852E-03 0.493E-02 0.08 1.0 T 6 -157.1684307 -0.101890E-03 0.118E-02 0.07 1.0 T 7 -157.1684367 -0.598323E-05 0.148E-02 0.07 1.0 T 8 -157.1684483 -0.115918E-04 0.587E-03 0.07 1.7 T 9 -157.1684473 0.972395E-06 0.700E-03 0.07 1.4 T 10 -157.1684493 -0.197723E-05 0.216E-03 0.07 4.7 T 11 -157.1684494 -0.159598E-06 0.575E-04 0.07 17.5 T 12 -157.1684494 0.242262E-07 0.955E-04 0.07 10.5 T SCC iter. ... 0 min, 0.156 sec gradient ... 0 min, 0.042 sec * total energy : -155.1456357 Eh change -0.3168765E-03 Eh gradient norm : 0.0044008 Eh/α predicted -0.2257553E-03 ( -28.76%) displ. norm : 0.4156024 α lambda -0.3401531E-03 maximum displ.: 0.2640807 α in ANC's #11, #6, #8, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -157.1675639 -0.157168E+03 0.547E-02 0.08 0.0 T 2 -157.1601579 0.740598E-02 0.434E-01 0.03 1.0 T 3 -157.1672785 -0.712067E-02 0.779E-02 0.06 1.0 T 4 -157.1669871 0.291395E-03 0.114E-01 0.09 1.0 T 5 -157.1674274 -0.440239E-03 0.652E-02 0.08 1.0 T 6 -157.1675972 -0.169851E-03 0.179E-02 0.08 1.0 T 7 -157.1676146 -0.173451E-04 0.487E-03 0.07 2.1 T 8 -157.1676113 0.329891E-05 0.997E-03 0.08 1.0 T 9 -157.1676146 -0.328132E-05 0.406E-03 0.08 2.5 T 10 -157.1676152 -0.586492E-06 0.182E-03 0.07 5.5 T 11 -157.1676153 -0.129705E-06 0.305E-04 0.07 33.0 T 12 -157.1676153 0.254573E-07 0.842E-04 0.07 11.9 T SCC iter. ... 0 min, 0.150 sec gradient ... 0 min, 0.039 sec * total energy : -155.1459130 Eh change -0.2773148E-03 Eh gradient norm : 0.0044992 Eh/α predicted -0.1994534E-03 ( -28.08%) displ. norm : 0.3678141 α lambda -0.2601978E-03 maximum displ.: 0.2426680 α in ANC's #11, #6, #8, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -157.1666325 -0.157167E+03 0.482E-02 0.07 0.0 T 2 -157.1665782 0.543141E-04 0.463E-02 0.07 1.0 T 3 -157.1662107 0.367525E-03 0.914E-02 0.09 1.0 T 4 -157.1666127 -0.402026E-03 0.374E-02 0.07 1.0 T 5 -157.1664723 0.140466E-03 0.446E-02 0.08 1.0 T 6 -157.1666391 -0.166831E-03 0.698E-03 0.07 1.4 T 7 -157.1666406 -0.147913E-05 0.487E-03 0.07 2.1 T 8 -157.1666407 -0.127334E-06 0.411E-03 0.07 2.4 T 9 -157.1666412 -0.547133E-06 0.113E-03 0.07 8.9 T 10 -157.1666413 -0.420672E-07 0.269E-04 0.07 37.4 T 11 -157.1666413 0.795836E-09 0.390E-04 0.07 25.8 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.033 sec * total energy : -155.1461268 Eh change -0.2138002E-03 Eh gradient norm : 0.0040135 Eh/α predicted -0.1477009E-03 ( -30.92%) displ. norm : 0.3275497 α lambda -0.2049341E-03 maximum displ.: 0.2206080 α in ANC's #11, #6, #8, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -157.1659923 -0.157166E+03 0.569E-02 0.07 0.0 T 2 -157.1642435 0.174881E-02 0.273E-01 0.11 1.0 T 3 -157.1656097 -0.136618E-02 0.995E-02 0.06 1.0 T 4 -157.1652912 0.318535E-03 0.125E-01 0.09 1.0 T 5 -157.1660011 -0.709913E-03 0.159E-02 0.07 1.0 T 6 -157.1660071 -0.599153E-05 0.920E-03 0.07 1.1 T 7 -157.1660190 -0.119606E-04 0.557E-03 0.07 1.8 T 8 -157.1660191 -0.696093E-07 0.445E-03 0.07 2.3 T 9 -157.1660197 -0.600144E-06 0.136E-03 0.07 7.4 T 10 -157.1660193 0.407936E-06 0.336E-03 0.07 3.0 T 11 -157.1660198 -0.482563E-06 0.152E-04 0.07 66.2 T 12 -157.1660198 -0.208846E-08 0.875E-05 0.07 114.9 T SCC iter. ... 0 min, 0.156 sec gradient ... 0 min, 0.039 sec * total energy : -155.1462955 Eh change -0.1686561E-03 Eh gradient norm : 0.0030158 Eh/α predicted -0.1134652E-03 ( -32.72%) displ. norm : 0.3069948 α lambda -0.1672090E-03 maximum displ.: 0.2084318 α in ANC's #11, #6, #5, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -157.1660797 -0.157166E+03 0.662E-02 0.07 0.0 T 2 -157.1622536 0.382618E-02 0.388E-01 0.13 1.0 T 3 -157.1659594 -0.370579E-02 0.662E-02 0.06 1.0 T 4 -157.1656894 0.269934E-03 0.956E-02 0.08 1.0 T 5 -157.1661080 -0.418530E-03 0.189E-02 0.07 1.0 T 6 -157.1661260 -0.180836E-04 0.139E-02 0.07 1.0 T 7 -157.1661389 -0.128677E-04 0.947E-03 0.07 1.1 T 8 -157.1661404 -0.149079E-05 0.637E-03 0.07 1.6 T 9 -157.1661415 -0.113847E-05 0.221E-03 0.07 4.5 T 10 -157.1661413 0.233579E-06 0.319E-03 0.07 3.1 T 11 -157.1661417 -0.426391E-06 0.328E-04 0.07 30.6 T 12 -157.1661417 -0.627455E-08 0.109E-04 0.07 92.0 T SCC iter. ... 0 min, 0.159 sec gradient ... 0 min, 0.044 sec * total energy : -155.1464319 Eh change -0.1364312E-03 Eh gradient norm : 0.0024828 Eh/α predicted -0.9148672E-04 ( -32.94%) displ. norm : 0.2970044 α lambda -0.1370947E-03 maximum displ.: 0.2019617 α in ANC's #11, #5, #6, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -157.1663699 -0.157166E+03 0.619E-02 0.07 0.0 T 2 -157.1626794 0.369050E-02 0.375E-01 0.12 1.0 T 3 -157.1663124 -0.363302E-02 0.550E-02 0.06 1.0 T 4 -157.1661193 0.193096E-03 0.782E-02 0.08 1.0 T 5 -157.1663862 -0.266883E-03 0.170E-02 0.07 1.0 T 6 -157.1664166 -0.304302E-04 0.931E-03 0.07 1.1 T 7 -157.1664255 -0.888178E-05 0.398E-03 0.07 2.5 T 8 -157.1664248 0.741336E-06 0.513E-03 0.07 2.0 T 9 -157.1664254 -0.588002E-06 0.275E-03 0.07 3.7 T 10 -157.1664253 0.456844E-07 0.286E-03 0.07 3.5 T 11 -157.1664257 -0.345805E-06 0.120E-04 0.07 83.8 T 12 -157.1664257 -0.576875E-09 0.135E-04 0.07 74.6 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.039 sec * total energy : -155.1465427 Eh change -0.1107487E-03 Eh gradient norm : 0.0027420 Eh/α predicted -0.7459415E-04 ( -32.65%) displ. norm : 0.2827688 α lambda -0.1131475E-03 maximum displ.: 0.1924321 α in ANC's #11, #5, #4, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -157.1670129 -0.157167E+03 0.631E-02 0.06 0.0 T 2 -157.1625149 0.449797E-02 0.408E-01 0.13 1.0 T 3 -157.1670509 -0.453603E-02 0.315E-02 0.07 1.0 T 4 -157.1668573 0.193675E-03 0.526E-02 0.07 1.0 T 5 -157.1670114 -0.154131E-03 0.241E-02 0.07 1.0 T 6 -157.1670791 -0.677059E-04 0.861E-03 0.07 1.2 T 7 -157.1670826 -0.347881E-05 0.387E-03 0.07 2.6 T 8 -157.1670821 0.509960E-06 0.497E-03 0.07 2.0 T 9 -157.1670826 -0.586970E-06 0.239E-03 0.07 4.2 T 10 -157.1670828 -0.178181E-06 0.851E-04 0.07 11.8 T 11 -157.1670829 -0.250286E-07 0.952E-05 0.07 105.6 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.040 sec * total energy : -155.1466328 Eh change -0.9015891E-04 Eh gradient norm : 0.0026586 Eh/α predicted -0.6110134E-04 ( -32.23%) displ. norm : 0.2757831 α lambda -0.9503967E-04 maximum displ.: 0.1867783 α in ANC's #11, #5, #4, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -157.1671062 -0.157167E+03 0.631E-02 0.06 0.0 T 2 -157.1618497 0.525648E-02 0.431E-01 0.13 1.0 T 3 -157.1671639 -0.531413E-02 0.326E-02 0.07 1.0 T 4 -157.1668167 0.347205E-03 0.817E-02 0.06 1.0 T 5 -157.1670324 -0.215779E-03 0.396E-02 0.06 1.0 T 6 -157.1671849 -0.152508E-03 0.112E-02 0.07 1.0 T 7 -157.1671876 -0.265333E-05 0.820E-03 0.07 1.2 T 8 -157.1671898 -0.225272E-05 0.359E-03 0.07 2.8 T 9 -157.1671899 -0.100966E-07 0.298E-03 0.07 3.4 T 10 -157.1671897 0.203426E-06 0.381E-03 0.07 2.6 T 11 -157.1671902 -0.570512E-06 0.840E-04 0.07 12.0 T 12 -157.1671903 -0.257577E-07 0.112E-04 0.07 89.7 T SCC iter. ... 0 min, 0.156 sec gradient ... 0 min, 0.040 sec * total energy : -155.1467066 Eh change -0.7376730E-04 Eh gradient norm : 0.0023457 Eh/α predicted -0.5113621E-04 ( -30.68%) displ. norm : 0.2490583 α lambda -0.7365290E-04 maximum displ.: 0.1685980 α in ANC's #11, #5, #4, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -157.1675687 -0.157168E+03 0.607E-02 0.06 0.0 T 2 -157.1619907 0.557800E-02 0.438E-01 0.14 1.0 T 3 -157.1675713 -0.558061E-02 0.502E-02 0.07 1.0 T 4 -157.1667334 0.837948E-03 0.141E-01 0.05 1.0 T 5 -157.1674168 -0.683457E-03 0.589E-02 0.06 1.0 T 6 -157.1676374 -0.220602E-03 0.216E-02 0.07 1.0 T 7 -157.1676555 -0.180570E-04 0.821E-03 0.07 1.2 T 8 -157.1676575 -0.198908E-05 0.561E-03 0.07 1.8 T 9 -157.1676585 -0.107988E-05 0.115E-03 0.07 8.7 T 10 -157.1676584 0.149653E-06 0.218E-03 0.07 4.6 T 11 -157.1676585 -0.150562E-06 0.119E-03 0.07 8.5 T 12 -157.1676586 -0.548542E-07 0.778E-05 0.07 129.1 T 13 -157.1676586 0.178517E-09 0.955E-05 0.07 105.3 T SCC iter. ... 0 min, 0.170 sec gradient ... 0 min, 0.039 sec * total energy : -155.1467613 Eh change -0.5469513E-04 Eh gradient norm : 0.0017818 Eh/α predicted -0.3911372E-04 ( -28.49%) displ. norm : 0.3060706 α lambda -0.5017366E-04 maximum displ.: 0.2035407 α in ANC's #11, #5, #2, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -157.1665210 -0.157167E+03 0.102E-01 0.06 0.0 T 2 -157.1546852 0.118358E-01 0.650E-01 0.21 1.0 T 3 -157.1654733 -0.107881E-01 0.186E-01 0.09 1.0 T 4 -157.1631938 0.227953E-02 0.297E-01 0.03 1.0 T 5 -157.1665227 -0.332890E-02 0.943E-02 0.08 1.0 T 6 -157.1668154 -0.292760E-03 0.400E-02 0.07 1.0 T 7 -157.1668744 -0.590189E-04 0.104E-02 0.07 1.0 T 8 -157.1668789 -0.450623E-05 0.142E-02 0.07 1.0 T 9 -157.1668818 -0.280229E-05 0.121E-02 0.07 1.0 T 10 -157.1668864 -0.467964E-05 0.518E-03 0.07 1.9 T 11 -157.1668875 -0.102378E-05 0.374E-04 0.07 26.9 T 12 -157.1668874 0.568865E-07 0.126E-03 0.07 8.0 T 13 -157.1668875 -0.589217E-07 0.213E-04 0.07 47.1 T 14 -157.1668875 0.233072E-08 0.280E-04 0.07 35.8 T SCC iter. ... 0 min, 0.180 sec gradient ... 0 min, 0.041 sec * total energy : -155.1468058 Eh change -0.4456206E-04 Eh gradient norm : 0.0019921 Eh/α predicted -0.2613354E-04 ( -41.35%) displ. norm : 0.1355365 α lambda -0.2707600E-04 maximum displ.: 0.0810183 α in ANC's #11, #5, #2, ... * RMSD in coord.: 0.5457695 α energy gain -0.2251843E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9370994825304822E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010088 0.010135 0.010312 0.010435 0.010461 0.010670 0.010717 0.010753 0.010921 0.011089 0.011324 Highest eigenvalues 2.259450 2.266067 2.269895 2.294685 2.298974 2.299780 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -157.1680460 -0.157168E+03 0.346E-02 0.06 0.0 T 2 -157.1653681 0.267787E-02 0.289E-01 0.11 1.0 T 3 -157.1680309 -0.266276E-02 0.381E-02 0.07 1.0 T 4 -157.1680701 -0.391819E-04 0.201E-02 0.07 1.0 T 5 -157.1680240 0.460504E-04 0.358E-02 0.06 1.0 T 6 -157.1680664 -0.423433E-04 0.151E-02 0.07 1.0 T 7 -157.1680766 -0.102292E-04 0.289E-03 0.07 3.5 T 8 -157.1680773 -0.692439E-06 0.136E-03 0.07 7.4 T 9 -157.1680775 -0.178500E-06 0.154E-03 0.07 6.5 T 10 -157.1680775 -0.198093E-07 0.143E-03 0.07 7.0 T 11 -157.1680776 -0.847453E-07 0.103E-04 0.07 97.5 T 12 -157.1680776 0.359356E-08 0.309E-04 0.07 32.5 T SCC iter. ... 0 min, 0.170 sec gradient ... 0 min, 0.041 sec * total energy : -155.1468327 Eh change -0.2687112E-04 Eh gradient norm : 0.0018374 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0440168 α lambda -0.3300654E-05 maximum displ.: 0.0163849 α in ANC's #10, #5, #7, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -157.1672818 -0.157167E+03 0.175E-02 0.06 0.0 T 2 -157.1661905 0.109131E-02 0.181E-01 0.09 1.0 T 3 -157.1672751 -0.108459E-02 0.173E-02 0.07 1.0 T 4 -157.1672489 0.261627E-04 0.256E-02 0.06 1.0 T 5 -157.1672538 -0.490178E-05 0.288E-02 0.06 1.0 T 6 -157.1672922 -0.383936E-04 0.225E-03 0.07 4.5 T 7 -157.1672915 0.758889E-06 0.475E-03 0.07 2.1 T 8 -157.1672925 -0.100436E-05 0.325E-04 0.07 30.9 T 9 -157.1672925 0.191966E-08 0.292E-04 0.07 34.5 T 10 -157.1672925 0.394976E-08 0.407E-04 0.07 24.7 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.043 sec * total energy : -155.1468522 Eh change -0.1943265E-04 Eh gradient norm : 0.0008719 Eh/α predicted -0.9276262E-05 ( -52.26%) displ. norm : 0.1101666 α lambda -0.2617855E-04 maximum displ.: 0.0449686 α in ANC's #10, #5, #7, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -157.1665746 -0.157167E+03 0.239E-02 0.06 0.0 T 2 -157.1652096 0.136500E-02 0.201E-01 0.09 1.0 T 3 -157.1665622 -0.135260E-02 0.234E-02 0.07 1.0 T 4 -157.1664451 0.117155E-03 0.531E-02 0.06 1.0 T 5 -157.1665090 -0.638937E-04 0.350E-02 0.06 1.0 T 6 -157.1665879 -0.789152E-04 0.275E-03 0.07 3.7 T 7 -157.1665874 0.482096E-06 0.495E-03 0.07 2.0 T 8 -157.1665884 -0.100233E-05 0.138E-03 0.07 7.3 T 9 -157.1665885 -0.586802E-07 0.378E-04 0.07 26.6 T 10 -157.1665885 0.476038E-08 0.454E-04 0.07 22.1 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.037 sec * total energy : -155.1468774 Eh change -0.2529679E-04 Eh gradient norm : 0.0016292 Eh/α predicted -0.1316216E-04 ( -47.97%) displ. norm : 0.1122582 α lambda 0.4291366E-05 maximum displ.: 0.0458703 α in ANC's #10, #5, #7, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -157.1657153 -0.157166E+03 0.248E-02 0.06 0.0 T 2 -157.1641955 0.151978E-02 0.212E-01 0.09 1.0 T 3 -157.1656997 -0.150412E-02 0.257E-02 0.07 1.0 T 4 -157.1655811 0.118543E-03 0.552E-02 0.06 1.0 T 5 -157.1656468 -0.656748E-04 0.359E-02 0.06 1.0 T 6 -157.1657300 -0.831933E-04 0.313E-03 0.07 3.2 T 7 -157.1657295 0.496812E-06 0.544E-03 0.07 1.8 T 8 -157.1657307 -0.122287E-05 0.141E-03 0.07 7.1 T 9 -157.1657308 -0.612875E-07 0.378E-04 0.07 26.6 T 10 -157.1657308 0.615807E-08 0.482E-04 0.07 20.8 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.033 sec * total energy : -155.1468746 Eh change 0.2816545E-05 Eh gradient norm : 0.0034649 Eh/α predicted 0.2155421E-05 ( -23.47%) displ. norm : 0.0191040 α lambda -0.2230927E-04 maximum displ.: 0.0063755 α in ANC's #7, #10, #4, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -157.1665985 -0.157167E+03 0.799E-03 0.07 0.0 T 2 -157.1663653 0.233168E-03 0.802E-02 0.06 1.0 T 3 -157.1665964 -0.231103E-03 0.698E-03 0.07 1.4 T 4 -157.1665916 0.488035E-05 0.107E-02 0.07 1.0 T 5 -157.1665907 0.852001E-06 0.135E-02 0.07 1.0 T 6 -157.1665996 -0.893369E-05 0.427E-03 0.07 2.4 T 7 -157.1666000 -0.383998E-06 0.294E-03 0.07 3.4 T 8 -157.1666003 -0.318333E-06 0.144E-03 0.07 7.0 T 9 -157.1666004 -0.773945E-07 0.405E-04 0.07 24.8 T 10 -157.1666004 -0.706669E-08 0.648E-05 0.07 155.2 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.037 sec * total energy : -155.1468921 Eh change -0.1751443E-04 Eh gradient norm : 0.0021297 Eh/α predicted -0.1115944E-04 ( -36.28%) displ. norm : 0.0624634 α lambda -0.2831449E-04 maximum displ.: 0.0267538 α in ANC's #7, #10, #4, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -157.1678041 -0.157168E+03 0.120E-02 0.07 0.0 T 2 -157.1676498 0.154274E-03 0.632E-02 0.06 1.0 T 3 -157.1678017 -0.151882E-03 0.131E-02 0.07 1.0 T 4 -157.1677753 0.264376E-04 0.198E-02 0.07 1.0 T 5 -157.1677923 -0.170099E-04 0.124E-02 0.07 1.0 T 6 -157.1678032 -0.108969E-04 0.818E-03 0.07 1.2 T 7 -157.1678054 -0.223335E-05 0.367E-03 0.07 2.7 T 8 -157.1678059 -0.461659E-06 0.192E-03 0.07 5.2 T 9 -157.1678060 -0.120301E-06 0.596E-04 0.07 16.9 T 10 -157.1678060 0.144249E-08 0.679E-04 0.07 14.8 T SCC iter. ... 0 min, 0.138 sec gradient ... 0 min, 0.040 sec * total energy : -155.1469109 Eh change -0.1873511E-04 Eh gradient norm : 0.0008358 Eh/α predicted -0.1421402E-04 ( -24.13%) displ. norm : 0.1208694 α lambda -0.1415455E-04 maximum displ.: 0.0532761 α in ANC's #7, #10, #4, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -157.1682890 -0.157168E+03 0.205E-02 0.07 0.0 T 2 -157.1678994 0.389642E-03 0.112E-01 0.08 1.0 T 3 -157.1682920 -0.392609E-03 0.121E-02 0.07 1.0 T 4 -157.1682731 0.189071E-04 0.203E-02 0.07 1.0 T 5 -157.1682550 0.180382E-04 0.219E-02 0.06 1.0 T 6 -157.1682911 -0.360705E-04 0.680E-03 0.07 1.5 T 7 -157.1682927 -0.159961E-05 0.241E-03 0.07 4.2 T 8 -157.1682928 -0.682975E-07 0.188E-03 0.07 5.3 T 9 -157.1682929 -0.790348E-07 0.110E-03 0.07 9.1 T 10 -157.1682929 -0.430226E-07 0.108E-04 0.07 93.1 T 11 -157.1682929 0.131396E-08 0.202E-04 0.07 49.8 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.034 sec * total energy : -155.1469262 Eh change -0.1530169E-04 Eh gradient norm : 0.0015259 Eh/α predicted -0.7123446E-05 ( -53.45%) displ. norm : 0.1551283 α lambda -0.1509615E-04 maximum displ.: 0.0686097 α in ANC's #7, #10, #4, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -157.1678219 -0.157168E+03 0.322E-02 0.06 0.0 T 2 -157.1657868 0.203506E-02 0.251E-01 0.10 1.0 T 3 -157.1678108 -0.202393E-02 0.292E-02 0.07 1.0 T 4 -157.1674532 0.357533E-03 0.893E-02 0.05 1.0 T 5 -157.1677524 -0.299190E-03 0.331E-02 0.06 1.0 T 6 -157.1678431 -0.906572E-04 0.275E-03 0.07 3.7 T 7 -157.1678432 -0.114823E-06 0.294E-03 0.07 3.4 T 8 -157.1678434 -0.192877E-06 0.130E-03 0.07 7.7 T 9 -157.1678433 0.346027E-07 0.163E-03 0.07 6.2 T 10 -157.1678434 -0.963529E-07 0.290E-04 0.07 34.6 T 11 -157.1678434 0.291325E-08 0.304E-04 0.07 33.0 T SCC iter. ... 0 min, 0.148 sec gradient ... 0 min, 0.041 sec * total energy : -155.1469441 Eh change -0.1790328E-04 Eh gradient norm : 0.0011483 Eh/α predicted -0.7637538E-05 ( -57.34%) displ. norm : 0.1907372 α lambda -0.1472161E-04 maximum displ.: 0.0864479 α in ANC's #7, #10, #4, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -157.1672479 -0.157167E+03 0.465E-02 0.06 0.0 T 2 -157.1629117 0.433616E-02 0.370E-01 0.12 1.0 T 3 -157.1672033 -0.429159E-02 0.487E-02 0.07 1.0 T 4 -157.1660564 0.114693E-02 0.156E-01 0.05 1.0 T 5 -157.1670097 -0.953291E-03 0.741E-02 0.06 1.0 T 6 -157.1672946 -0.284914E-03 0.154E-02 0.07 1.0 T 7 -157.1673038 -0.917903E-05 0.501E-03 0.07 2.0 T 8 -157.1673042 -0.460333E-06 0.226E-03 0.07 4.5 T 9 -157.1673044 -0.192564E-06 0.609E-04 0.07 16.5 T 10 -157.1673044 0.225614E-07 0.873E-04 0.07 11.5 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.037 sec * total energy : -155.1469607 Eh change -0.1659716E-04 Eh gradient norm : 0.0007109 Eh/α predicted -0.7481471E-05 ( -54.92%) displ. norm : 0.1669029 α lambda -0.1081710E-04 maximum displ.: 0.0774077 α in ANC's #7, #4, #10, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -157.1671040 -0.157167E+03 0.419E-02 0.06 0.0 T 2 -157.1634209 0.368304E-02 0.342E-01 0.11 1.0 T 3 -157.1670954 -0.367446E-02 0.360E-02 0.07 1.0 T 4 -157.1663772 0.718157E-03 0.118E-01 0.05 1.0 T 5 -157.1669874 -0.610163E-03 0.567E-02 0.06 1.0 T 6 -157.1671468 -0.159391E-03 0.655E-03 0.07 1.5 T 7 -157.1671418 0.493463E-05 0.129E-02 0.07 1.0 T 8 -157.1671483 -0.648827E-05 0.164E-03 0.06 6.1 T 9 -157.1671484 -0.677257E-07 0.696E-04 0.06 14.4 T 10 -157.1671484 0.158938E-07 0.922E-04 0.06 10.9 T SCC iter. ... 0 min, 0.135 sec gradient ... 0 min, 0.041 sec * total energy : -155.1469731 Eh change -0.1246403E-04 Eh gradient norm : 0.0006962 Eh/α predicted -0.5476205E-05 ( -56.06%) displ. norm : 0.1684159 α lambda -0.1070124E-04 maximum displ.: 0.0797950 α in ANC's #4, #7, #2, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -157.1671730 -0.157167E+03 0.361E-02 0.06 0.0 T 2 -157.1650289 0.214411E-02 0.261E-01 0.10 1.0 T 3 -157.1671887 -0.215982E-02 0.180E-02 0.07 1.0 T 4 -157.1670109 0.177844E-03 0.499E-02 0.06 1.0 T 5 -157.1671473 -0.136426E-03 0.225E-02 0.06 1.0 T 6 -157.1671933 -0.460049E-04 0.718E-03 0.06 1.4 T 7 -157.1671949 -0.157292E-05 0.463E-03 0.06 2.2 T 8 -157.1671956 -0.732229E-06 0.114E-03 0.06 8.8 T 9 -157.1671956 0.545541E-08 0.102E-03 0.06 9.8 T 10 -157.1671956 -0.292303E-07 0.406E-04 0.06 24.8 T 11 -157.1671957 -0.689496E-08 0.872E-05 0.06 115.2 T SCC iter. ... 0 min, 0.157 sec gradient ... 0 min, 0.042 sec * total energy : -155.1469848 Eh change -0.1160881E-04 Eh gradient norm : 0.0007321 Eh/α predicted -0.5422696E-05 ( -53.29%) displ. norm : 0.1485706 α lambda -0.8910401E-05 maximum displ.: 0.0725435 α in ANC's #4, #2, #7, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -157.1674682 -0.157167E+03 0.239E-02 0.06 0.0 T 2 -157.1674669 0.130752E-05 0.187E-02 0.06 1.0 T 3 -157.1674572 0.974000E-05 0.233E-02 0.06 1.0 T 4 -157.1673737 0.834725E-04 0.528E-02 0.06 1.0 T 5 -157.1674385 -0.647949E-04 0.251E-02 0.07 1.0 T 6 -157.1674673 -0.287983E-04 0.347E-03 0.06 2.9 T 7 -157.1674672 0.133159E-06 0.642E-03 0.06 1.6 T 8 -157.1674689 -0.175248E-05 0.160E-03 0.06 6.3 T 9 -157.1674689 -0.269023E-07 0.138E-03 0.06 7.3 T 10 -157.1674690 -0.394682E-07 0.999E-04 0.06 10.1 T 11 -157.1674690 -0.455308E-07 0.414E-05 0.06 242.9 T SCC iter. ... 0 min, 0.150 sec gradient ... 0 min, 0.040 sec * total energy : -155.1469935 Eh change -0.8789845E-05 Eh gradient norm : 0.0006075 Eh/α predicted -0.4500444E-05 ( -48.80%) displ. norm : 0.0975660 α lambda -0.5335497E-05 maximum displ.: 0.0479434 α in ANC's #4, #2, #7, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -157.1676670 -0.157168E+03 0.187E-02 0.07 0.0 T 2 -157.1664672 0.119984E-02 0.182E-01 0.05 1.0 T 3 -157.1676460 -0.117877E-02 0.247E-02 0.06 1.0 T 4 -157.1675652 0.807738E-04 0.496E-02 0.07 1.0 T 5 -157.1676487 -0.835160E-04 0.235E-02 0.07 1.0 T 6 -157.1676730 -0.243275E-04 0.336E-03 0.06 3.0 T 7 -157.1676727 0.335528E-06 0.532E-03 0.06 1.9 T 8 -157.1676744 -0.170268E-05 0.401E-04 0.06 25.1 T 9 -157.1676743 0.898722E-07 0.148E-03 0.06 6.8 T 10 -157.1676744 -0.960557E-07 0.101E-04 0.06 99.2 T 11 -157.1676744 -0.187157E-09 0.804E-05 0.06 124.9 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.041 sec * total energy : -155.1469996 Eh change -0.6042307E-05 Eh gradient norm : 0.0004454 Eh/α predicted -0.2682437E-05 ( -55.61%) displ. norm : 0.0966544 α lambda -0.5581548E-05 maximum displ.: 0.0481071 α in ANC's #2, #4, #11, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -157.1677831 -0.157168E+03 0.267E-02 0.07 0.0 T 2 -157.1625949 0.518814E-02 0.381E-01 0.03 1.0 T 3 -157.1677264 -0.513145E-02 0.412E-02 0.06 1.0 T 4 -157.1676230 0.103404E-03 0.613E-02 0.07 1.0 T 5 -157.1677631 -0.140091E-03 0.287E-02 0.07 1.0 T 6 -157.1678087 -0.455987E-04 0.343E-03 0.06 2.9 T 7 -157.1678077 0.101258E-05 0.683E-03 0.06 1.5 T 8 -157.1678098 -0.216308E-05 0.421E-04 0.06 23.9 T 9 -157.1678097 0.100593E-06 0.158E-03 0.06 6.4 T 10 -157.1678098 -0.102510E-06 0.389E-04 0.06 25.9 T 11 -157.1678098 -0.404725E-08 0.174E-04 0.06 57.7 T SCC iter. ... 0 min, 0.147 sec gradient ... 0 min, 0.033 sec * total energy : -155.1470062 Eh change -0.6597736E-05 Eh gradient norm : 0.0004257 Eh/α predicted -0.2806123E-05 ( -57.47%) displ. norm : 0.1229803 α lambda -0.6744241E-05 maximum displ.: 0.0628234 α in ANC's #2, #4, #11, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -157.1677956 -0.157168E+03 0.295E-02 0.07 0.0 T 2 -157.1614816 0.631399E-02 0.417E-01 0.02 1.0 T 3 -157.1677049 -0.622329E-02 0.495E-02 0.06 1.0 T 4 -157.1674914 0.213481E-03 0.802E-02 0.08 1.0 T 5 -157.1677408 -0.249415E-03 0.409E-02 0.07 1.0 T 6 -157.1678267 -0.858653E-04 0.294E-03 0.06 3.4 T 7 -157.1678275 -0.859975E-06 0.209E-03 0.06 4.8 T 8 -157.1678276 -0.315661E-07 0.201E-03 0.07 5.0 T 9 -157.1678277 -0.987376E-07 0.130E-03 0.07 7.7 T 10 -157.1678277 -0.660688E-07 0.385E-04 0.07 26.1 T 11 -157.1678277 -0.388360E-08 0.194E-04 0.07 51.7 T SCC iter. ... 0 min, 0.138 sec gradient ... 0 min, 0.038 sec * total energy : -155.1470140 Eh change -0.7808601E-05 Eh gradient norm : 0.0005227 Eh/α predicted -0.3399094E-05 ( -56.47%) displ. norm : 0.1424564 α lambda -0.6911899E-05 maximum displ.: 0.0744999 α in ANC's #2, #4, #11, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -157.1676798 -0.157168E+03 0.223E-02 0.07 0.0 T 2 -157.1658380 0.184183E-02 0.223E-01 0.04 1.0 T 3 -157.1676355 -0.179751E-02 0.330E-02 0.06 1.0 T 4 -157.1673169 0.318558E-03 0.843E-02 0.08 1.0 T 5 -157.1676102 -0.293268E-03 0.401E-02 0.07 1.0 T 6 -157.1676897 -0.795366E-04 0.512E-03 0.07 2.0 T 7 -157.1676908 -0.109076E-05 0.223E-03 0.06 4.5 T 8 -157.1676910 -0.221210E-06 0.104E-03 0.07 9.6 T 9 -157.1676910 0.217559E-07 0.109E-03 0.07 9.2 T 10 -157.1676911 -0.521919E-07 0.284E-04 0.07 35.4 T 11 -157.1676911 -0.115256E-08 0.400E-05 0.07 251.5 T SCC iter. ... 0 min, 0.139 sec gradient ... 0 min, 0.042 sec * total energy : -155.1470221 Eh change -0.8065947E-05 Eh gradient norm : 0.0005915 Eh/α predicted -0.3491628E-05 ( -56.71%) displ. norm : 0.1573834 α lambda -0.7127251E-05 maximum displ.: 0.0840167 α in ANC's #2, #4, #3, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -157.1675862 -0.157168E+03 0.212E-02 0.06 0.0 T 2 -157.1673797 0.206475E-03 0.850E-02 0.07 1.0 T 3 -157.1675507 -0.171003E-03 0.330E-02 0.06 1.0 T 4 -157.1674932 0.575370E-04 0.438E-02 0.07 1.0 T 5 -157.1675638 -0.705962E-04 0.123E-02 0.06 1.0 T 6 -157.1675882 -0.244647E-04 0.222E-03 0.06 4.5 T 7 -157.1675883 -0.116926E-06 0.181E-03 0.06 5.5 T 8 -157.1675884 -0.555742E-07 0.126E-03 0.07 8.0 T 9 -157.1675884 -0.377657E-07 0.545E-04 0.07 18.4 T 10 -157.1675884 0.355717E-07 0.108E-03 0.06 9.3 T 11 -157.1675884 -0.513612E-07 0.589E-05 0.07 170.6 T SCC iter. ... 0 min, 0.139 sec gradient ... 0 min, 0.040 sec * total energy : -155.1470307 Eh change -0.8596525E-05 Eh gradient norm : 0.0005990 Eh/α predicted -0.3606399E-05 ( -58.05%) displ. norm : 0.1859857 α lambda -0.7925332E-05 maximum displ.: 0.1019392 α in ANC's #2, #4, #3, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -157.1673629 -0.157167E+03 0.422E-02 0.06 0.0 T 2 -157.1632538 0.410912E-02 0.359E-01 0.12 1.0 T 3 -157.1673640 -0.411022E-02 0.365E-02 0.07 1.0 T 4 -157.1672445 0.119552E-03 0.631E-02 0.06 1.0 T 5 -157.1673722 -0.127751E-03 0.170E-02 0.06 1.0 T 6 -157.1674110 -0.387831E-04 0.503E-03 0.07 2.0 T 7 -157.1674111 -0.607208E-07 0.655E-03 0.06 1.5 T 8 -157.1674121 -0.105728E-05 0.556E-03 0.07 1.8 T 9 -157.1674134 -0.121937E-05 0.104E-03 0.06 9.7 T 10 -157.1674133 0.260592E-07 0.123E-03 0.06 8.2 T 11 -157.1674134 -0.590085E-07 0.193E-04 0.06 52.1 T 12 -157.1674134 0.139579E-08 0.273E-04 0.06 36.8 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.043 sec * total energy : -155.1470400 Eh change -0.9302414E-05 Eh gradient norm : 0.0005328 Eh/α predicted -0.4024796E-05 ( -56.73%) displ. norm : 0.1865911 α lambda -0.6741338E-05 maximum displ.: 0.1051260 α in ANC's #2, #4, #3, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -157.1672528 -0.157167E+03 0.528E-02 0.06 0.0 T 2 -157.1608390 0.641383E-02 0.448E-01 0.14 1.0 T 3 -157.1671502 -0.631122E-02 0.683E-02 0.07 1.0 T 4 -157.1668682 0.282077E-03 0.105E-01 0.05 1.0 T 5 -157.1673285 -0.460312E-03 0.174E-02 0.07 1.0 T 6 -157.1673375 -0.907799E-05 0.812E-03 0.06 1.2 T 7 -157.1673465 -0.900612E-05 0.475E-03 0.06 2.1 T 8 -157.1673478 -0.128217E-05 0.206E-03 0.06 4.9 T 9 -157.1673479 -0.201179E-07 0.154E-03 0.06 6.5 T 10 -157.1673478 0.850118E-07 0.224E-03 0.06 4.5 T 11 -157.1673480 -0.201136E-06 0.190E-04 0.06 52.9 T 12 -157.1673480 0.213768E-08 0.291E-04 0.06 34.5 T SCC iter. ... 0 min, 0.159 sec gradient ... 0 min, 0.041 sec * total energy : -155.1470472 Eh change -0.7275136E-05 Eh gradient norm : 0.0005123 Eh/α predicted -0.3424490E-05 ( -52.93%) displ. norm : 0.1381334 α lambda -0.4555872E-05 maximum displ.: 0.0802735 α in ANC's #2, #4, #3, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -157.1674056 -0.157167E+03 0.413E-02 0.06 0.0 T 2 -157.1625469 0.485872E-02 0.385E-01 0.12 1.0 T 3 -157.1673340 -0.478715E-02 0.551E-02 0.07 1.0 T 4 -157.1672716 0.624546E-04 0.658E-02 0.06 1.0 T 5 -157.1674227 -0.151125E-03 0.240E-02 0.06 1.0 T 6 -157.1674637 -0.409563E-04 0.527E-03 0.06 1.9 T 7 -157.1674561 0.756852E-05 0.159E-02 0.07 1.0 T 8 -157.1674671 -0.109695E-04 0.631E-04 0.06 15.9 T 9 -157.1674670 0.501834E-07 0.124E-03 0.06 8.1 T 10 -157.1674670 -0.665239E-09 0.115E-03 0.06 8.7 T 11 -157.1674671 -0.581650E-07 0.242E-04 0.06 41.5 T 12 -157.1674671 -0.760821E-09 0.211E-04 0.06 47.7 T SCC iter. ... 0 min, 0.153 sec gradient ... 0 min, 0.033 sec * total energy : -155.1470522 Eh change -0.4978729E-05 Eh gradient norm : 0.0004637 Eh/α predicted -0.2301756E-05 ( -53.77%) displ. norm : 0.1093247 α lambda -0.3918100E-05 maximum displ.: 0.0643018 α in ANC's #2, #4, #3, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 40 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0227648 Eh -14.2851 kcal/mol total RMSD : 0.6579045 a0 0.3481 Å total power (kW/mol): -1.4942244 (step) -7.0638 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 8.461 sec optimizer setup ... 0 min, 0.001 sec ( 0.011%) model hessian ... 0 min, 0.184 sec ( 2.172%) ANC generation ... 0 min, 0.017 sec ( 0.196%) coordinate transformation ... 0 min, 0.003 sec ( 0.030%) single point calculation ... 0 min, 8.210 sec ( 97.025%) optimization log ... 0 min, 0.013 sec ( 0.152%) hessian update ... 0 min, 0.003 sec ( 0.035%) rational function ... 0 min, 0.013 sec ( 0.159%) ================ final structure: ================ 99 xtb: 6.5.1 (b24c23e) N -3.34197581984518 2.89000655410358 3.92040694248609 Mo -4.18384140327642 1.40516383889505 4.82111132309896 N -5.52568051950837 1.72288708162784 6.17915788079867 C -5.22137554974248 2.43492779801040 7.40627222260011 C -3.85806953944795 3.11004559733561 7.23872094174117 N -2.99928078667077 2.24301098332503 6.41164817541134 C -1.88591568801298 3.01672312636883 5.83069501276803 C -2.40165390092193 3.76327351378557 4.60257114354628 C -2.47284787814096 1.12467282946699 7.21712953497919 C -2.03124310843342 0.00386106982330 6.27747177331698 N -2.98304099874769 -0.06683509258026 5.18306864796501 H -1.56059298152742 4.01722374093938 3.94279924854415 H -2.88519379211610 4.70793783487087 4.89258712500893 H -1.11139580322628 2.31248431276849 5.51444925216640 H -1.46057593492740 3.70509124098954 6.56889296941969 H -2.00109720169788 -0.94347432016230 6.83244802254913 H -1.01751323708558 0.18646657016407 5.88867359311067 H -3.28044558737716 0.75448868402885 7.85460879690124 H -1.64511033975145 1.45879148907368 7.85196654616934 H -5.98893205894806 3.19182885331978 7.62167504256692 H -5.20990022130736 1.73495345440231 8.25531489275938 H -3.98425700308252 4.06210668085782 6.71583584070444 H -3.39455101341617 3.30476956060418 8.21226637060355 C -3.78991037901757 3.43028404116484 2.66240862369490 C -4.77920727374774 4.60723717412614 2.81758483465035 C -5.88389796641054 4.30258116745728 3.82332577852092 O -6.53960013043913 3.08673398719330 3.42542702356249 C -7.80953361713613 2.93012258875492 3.79338564005455 N -8.35714539747571 3.74948991758312 4.66703948126188 C -9.64272540429118 3.55764555483159 4.98009134973304 N -10.44816597652988 2.66023952784584 4.49145216345787 C -9.93357676067437 1.81249928669564 3.57047124669193 C -10.74012208468113 0.84226814040667 2.94308453728472 C -10.16788795871080 0.03646818599138 1.98457947276317 C -8.80647008360076 0.17520276134076 1.69987937699487 N -8.01317039689599 1.04514314419791 2.29123133728737 C -8.56973469440076 1.87836590978218 3.19389869438709 C -2.68334106534693 -1.11064811392772 4.23004357198723 C -1.99586481025761 -0.52198867466526 2.98050245139754 C -2.17249321317596 -1.41228242583625 1.75070012442618 O -1.85777617860465 -0.71538471252308 0.54627870349218 C -2.75706506655481 0.07636972880467 0.00407237672051 N -3.94427026169482 0.26224619542920 0.55556321617749 C -4.81768210567939 1.05221380760029 -0.10240768188051 N -4.63267817179152 1.67580342353667 -1.21853078689179 C -3.41704170872156 1.53402106222466 -1.80931663913584 C -3.11505040447848 2.18396222641519 -3.02283630714721 C -1.87074023519407 1.99552822575834 -3.56706933404786 C -0.94592998820578 1.17133647208546 -2.89806883590801 N -1.19749400407055 0.55770017502319 -1.77186096536504 C -2.41090684008202 0.72621435385399 -1.22747008399633 C -6.69253570430004 0.88937515081443 6.28093459519044 C -6.35563530136430 -0.50737022463288 6.85328617242390 C -7.30151508182669 -1.56592897663294 6.31003649127525 O -7.01644896114442 -1.71463776726054 4.90905590397280 C -7.94774360944483 -2.27608902254903 4.14541381191013 N -9.12386030964509 -2.58385487248908 4.64601523147220 C -10.01706076709180 -3.15734817678878 3.83095969592776 N -9.84982057510966 -3.47696351402807 2.58328109637800 C -8.64837947597140 -3.18494765666406 2.03108649415690 C -8.37307778650460 -3.50691860895724 0.68745569899447 C -7.14210957129601 -3.16837611898101 0.17601838325652 C -6.21808413090279 -2.51373453232467 0.99858680107576 N -6.43550907055182 -2.20408189433306 2.25863490861515 C -7.63146728340278 -2.54064121389513 2.77740372088890 H -2.93506756551015 3.77771825668197 2.06154058859865 H -4.29325565260384 2.63273941588519 2.10214524800362 H -4.25714359622286 5.50436938933345 3.14840942458133 H -5.22102519346630 4.80801367373866 1.84145870770689 H -6.61944894156794 5.11152965566097 3.85573513991999 H -5.48248308072198 4.15287962394844 4.83383031416025 H -10.05024291683362 4.23803524030542 5.71582526026681 H -11.77988087786827 0.76527170709372 3.21685747907786 H -10.75035423963634 -0.70379284541096 1.45976752216085 H -8.33292112838708 -0.44564149845254 0.95023881248030 H -2.04038959828353 -1.87682957220756 4.67649637381180 H -3.61889976687058 -1.60121312869710 3.92434825532098 H -0.93250702627474 -0.36679334068464 3.16512782225536 H -2.45482433117600 0.45782096166249 2.77733411537237 H -3.20283340795387 -1.78205058959479 1.69665572351394 H -1.48002698094328 -2.25576501746894 1.76952655745653 H -5.78577016429251 1.16527374982204 0.37151217203320 H -3.86648425565109 2.80510745000273 -3.48436925718702 H -1.59213529180477 2.46958865770187 -4.49457290219493 H 0.04321948328260 1.01032335074832 -3.30442458614974 H -7.10857972569651 0.75332951514390 5.27287173463715 H -7.46575155388049 1.36749470614617 6.89828023270143 H -5.33330292833805 -0.76493962886825 6.54211230492334 H -6.41632720634472 -0.51011522270128 7.94046859726595 H -8.35020623781553 -1.28113871982383 6.43611794126773 H -7.14120033462782 -2.53373096536158 6.79558155031891 H -10.97568300762739 -3.38273402483789 4.27854072916838 H -9.12997209418039 -4.00250771896287 0.10111546668474 H -6.88274712169898 -3.39413524315749 -0.84582845402318 H -5.25284482321110 -2.21759843625249 0.60863654688001 N -5.34118106040714 0.34533527730701 3.16586673290118 H -4.78341512247528 0.20457688858749 2.31300890522758 H -6.18892011951705 0.82999620076902 2.83865981493971 H -5.67330395775786 -0.59553887249906 3.40641445099214 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9300 N1-C8=1.4533 N1-C24=1.4405 Mo2-N1=1.9300 Mo2-N3=1.9354 Mo2-N6=2.1529 Mo2-N11=1.9338 Mo2-N96=2.2809 N3-Mo2=1.9354 N3-C4=1.4510 N3-C52=1.4376 C4-N3=1.4510 C4-C5=1.5305 C4-H20=1.0993 C4-H21=1.1004 C5-C4=1.5305 C5-N6=1.4742 C5-H22=1.0935 C5-H23=1.0957 N6-Mo2=2.1529 N6-C5=1.4742 N6-C7=1.4750 N6-C9=1.4753 C7-N6=1.4750 C7-C8=1.5270 C7-H14=1.0935 C7-H15=1.0953 C8-N1=1.4533 C8-C7=1.5270 C8-H12=1.0987 C8-H13=1.1001 C9-N6=1.4753 C9-C10=1.5278 C9-H18=1.0934 C9-H19=1.0954 C10-C9=1.5278 C10-N11=1.4521 C10-H16=1.0983 C10-H17=1.1010 N11-Mo2=1.9338 N11-C10=1.4521 N11-C38=1.4449 H12-C8=1.0987 H13-C8=1.1001 H14-C7=1.0935 H15-C7=1.0953 H16-C10=1.0983 H17-C10=1.1010 H18-C9=1.0934 H19-C9=1.0954 H20-C4=1.0993 H21-C4=1.1004 H22-C5=1.0935 H23-C5=1.0957 C24-N1=1.4405 C24-C25=1.5453 C24-H66=1.1011 C24-H67=1.0970 C25-C24=1.5453 C25-C26=1.5247 C25-H68=1.0894 C25-H69=1.0901 C26-C25=1.5247 C26-O27=1.4376 C26-H70=1.0938 C26-H71=1.0976 O27-C26=1.4376 O27-C28=1.3314 C28-O27=1.3314 C28-N29=1.3170 C28-C37=1.4295 N29-C28=1.3170 N29-C30=1.3370 C30-N29=1.3370 C30-N31=1.3011 C30-H72=1.0818 N31-C30=1.3011 N31-C32=1.3534 C32-N31=1.3534 C32-C33=1.4091 C32-C37=1.4164 C33-C32=1.4091 C33-C34=1.3768 C33-H73=1.0780 C34-C33=1.3768 C34-C35=1.3978 C34-H74=1.0783 C35-C34=1.3978 C35-N36=1.3175 C35-H75=1.0824 N36-C35=1.3175 N36-C37=1.3486 C37-C28=1.4295 C37-C32=1.4164 C37-N36=1.3486 C38-N11=1.4449 C38-C39=1.5429 C38-H76=1.0953 C38-H77=1.0997 C39-C38=1.5429 C39-C40=1.5285 C39-H78=1.0904 C39-H79=1.1009 C40-C39=1.5285 C40-O41=1.4267 C40-H80=1.0960 C40-H81=1.0915 O41-C40=1.4267 O41-C42=1.3151 C42-O41=1.3151 C42-N43=1.3222 C42-C51=1.4349 N43-C42=1.3222 N43-C44=1.3490 C44-N43=1.3490 C44-N45=1.2918 C44-H82=1.0838 N45-C44=1.2918 N45-C46=1.3590 C46-N45=1.3590 C46-C47=1.4093 C46-C51=1.4154 C47-C46=1.4093 C47-C48=1.3711 C47-H83=1.0787 C48-C47=1.3711 C48-C49=1.4079 C48-H84=1.0782 C49-C48=1.4079 C49-N50=1.3070 C49-H85=1.0814 N50-C49=1.3070 N50-C51=1.3406 C51-C42=1.4349 C51-C46=1.4154 C51-N50=1.3406 C52-N3=1.4376 C52-C53=1.5466 C52-H86=1.0990 C52-H87=1.0989 C53-C52=1.5466 C53-C54=1.5200 C53-H88=1.0992 C53-H89=1.0889 C54-C53=1.5200 C54-O55=1.4374 C54-H90=1.0940 C54-H91=1.0946 O55-C54=1.4374 O55-C56=1.3288 C56-O55=1.3288 C56-N57=1.3148 C56-C65=1.4288 N57-C56=1.3148 N57-C58=1.3383 C58-N57=1.3383 C58-N59=1.2988 C58-H92=1.0817 N59-C58=1.2988 N59-C60=1.3541 C60-N59=1.3541 C60-C61=1.4088 C60-C65=1.4164 C61-C60=1.4088 C61-C62=1.3753 C61-H93=1.0781 C62-C61=1.3753 C62-C63=1.3996 C62-H94=1.0781 C63-C62=1.3996 C63-N64=1.3156 C63-H95=1.0823 N64-C63=1.3156 N64-C65=1.3464 C65-C56=1.4288 C65-C60=1.4164 C65-N64=1.3464 H66-C24=1.1011 H67-C24=1.0970 H68-C25=1.0894 H69-C25=1.0901 H70-C26=1.0938 H71-C26=1.0976 H72-C30=1.0818 H73-C33=1.0780 H74-C34=1.0783 H75-C35=1.0824 H76-C38=1.0953 H77-C38=1.0997 H78-C39=1.0904 H79-C39=1.1009 H80-C40=1.0960 H81-C40=1.0915 H82-C44=1.0838 H83-C47=1.0787 H84-C48=1.0782 H85-C49=1.0814 H86-C52=1.0990 H87-C52=1.0989 H88-C53=1.0992 H89-C53=1.0889 H90-C54=1.0940 H91-C54=1.0946 H92-C58=1.0817 H93-C61=1.0781 H94-C62=1.0781 H95-C63=1.0823 N96-Mo2=2.2809 N96-H97=1.0287 N96-H98=1.0299 N96-H99=1.0264 H97-N96=1.0287 H98-N96=1.0299 H99-N96=1.0264 C H Rav=1.0915 sigma=0.0079 Rmin=1.0780 Rmax=1.1011 42 C C Rav=1.4538 sigma=0.0631 Rmin=1.3711 Rmax=1.5466 24 N H Rav=1.0283 sigma=0.0015 Rmin=1.0264 Rmax=1.0299 3 N C Rav=1.3710 sigma=0.0630 Rmin=1.2918 Rmax=1.4753 27 O C Rav=1.3795 sigma=0.0547 Rmin=1.3151 Rmax=1.4376 6 Mo N Rav=2.0466 sigma=0.1448 Rmin=1.9300 Rmax=2.2809 5 selected bond angles (degree) -------------------- C8-N1-Mo2=121.70 C24-N1-Mo2=124.09 C24-N1-C8=112.69 N3-Mo2-N1=120.24 N6-Mo2-N1= 78.78 N6-Mo2-N3= 78.42 N11-Mo2-N1=113.71 N11-Mo2-N3=115.10 N11-Mo2-N6= 79.41 N96-Mo2-N1=103.89 N96-Mo2-N3=103.52 N96-Mo2-N6=174.97 N96-Mo2-N11= 95.58 C4-N3-Mo2=121.91 C52-N3-Mo2=121.15 C52-N3-C4=113.26 C5-C4-N3=108.10 H20-C4-N3=110.93 H20-C4-C5=109.86 H21-C4-N3=110.03 H21-C4-C5=110.84 H21-C4-H20=107.10 N6-C5-C4=108.72 H22-C5-C4=109.49 H22-C5-N6=108.12 H23-C5-C4=110.97 H23-C5-N6=110.89 H23-C5-H22=108.60 C5-N6-Mo2=108.83 C7-N6-Mo2=109.18 C7-N6-C5=110.62 C9-N6-Mo2=107.74 C9-N6-C5=110.33 C9-N6-C7=110.08 C8-C7-N6=108.56 H14-C7-N6=108.10 H14-C7-C8=108.75 H15-C7-N6=110.94 H15-C7-C8=111.47 H15-C7-H14=108.94 C7-C8-N1=107.59 H12-C8-N1=110.63 H12-C8-C7=109.72 H13-C8-N1=110.81 H13-C8-C7=110.87 H13-C8-H12=107.23 C10-C9-N6=108.87 H18-C9-N6=108.14 H18-C9-C10=108.89 H19-C9-N6=110.78 H19-C9-C10=111.21 H19-C9-H18=108.88 N11-C10-C9=108.05 H16-C10-C9=109.26 H16-C10-N11=110.90 H17-C10-C9=111.20 H17-C10-N11=110.21 H17-C10-H16=107.23 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8= 70.61 N3-Mo2-N1-C24=265.72 N6-Mo2-N1-C8= 1.26 N6-Mo2-N1-C24=196.37 N11-Mo2-N1-C8=288.22 N11-Mo2-N1-C24=123.33 N96-Mo2-N1-C8=185.62 N96-Mo2-N1-C24= 20.74 C4-N3-Mo2-N1=297.67 C4-N3-Mo2-N6= 7.21 C4-N3-Mo2-N11= 79.57 C4-N3-Mo2-N96=182.45 C52-N3-Mo2-N1=140.76 C52-N3-Mo2-N6=210.31 C52-N3-Mo2-N11=282.67 C52-N3-Mo2-N96= 25.55 C5-C4-N3-Mo2= 13.00 C5-C4-N3-C52=171.57 H20-C4-N3-Mo2=133.50 H20-C4-N3-C52=292.07 H21-C4-N3-Mo2=251.83 H21-C4-N3-C52= 50.40 N6-C5-C4-N3=325.35 N6-C5-C4-H20=204.18 N6-C5-C4-H21= 86.02 H22-C5-C4-N3= 83.27 H22-C5-C4-H20=322.10 H22-C5-C4-H21=203.94 H23-C5-C4-N3=203.14 H23-C5-C4-H20= 81.97 H23-C5-C4-H21=323.80 C5-N6-Mo2-N1= 97.82 C5-N6-Mo2-N3=333.43 C5-N6-Mo2-N11=214.83 C5-N6-Mo2-N96=220.36 C7-N6-Mo2-N1=336.98 C7-N6-Mo2-N3=212.60 C7-N6-Mo2-N11= 93.99 C7-N6-Mo2-N96= 99.52 C9-N6-Mo2-N1=217.45 C9-N6-Mo2-N3= 93.07 C9-N6-Mo2-N11=334.46 C9-N6-Mo2-N96=339.99 Mo2-N6-C5-C4= 40.22 Mo2-N6-C5-H22=281.44 Mo2-N6-C5-H23=162.48 C7-N6-C5-C4=160.16 C7-N6-C5-H22= 41.38 C7-N6-C5-H23=282.43 C9-N6-C5-C4=282.21 C9-N6-C5-H22=163.42 C9-N6-C5-H23= 44.47 C8-C7-N6-Mo2= 39.16 C8-C7-N6-C5=279.42 C8-C7-N6-C9=157.23 H14-C7-N6-Mo2=281.35 H14-C7-N6-C5=161.61 H14-C7-N6-C9= 39.42 H15-C7-N6-Mo2=161.96 H15-C7-N6-C5= 42.22 H15-C7-N6-C9=280.03 C7-C8-N1-Mo2= 19.81 C7-C8-N1-C24=186.28 H12-C8-N1-Mo2=139.65 H12-C8-N1-C24=306.12 H13-C8-N1-Mo2=258.45 H13-C8-N1-C24= 64.92 N1-C8-C7-N6=322.29 N1-C8-C7-H14= 79.69 N1-C8-C7-H15=199.81 H12-C8-C7-N6=201.87 H12-C8-C7-H14=319.27 H12-C8-C7-H15= 79.39 H13-C8-C7-N6= 83.61 H13-C8-C7-H14=201.01 H13-C8-C7-H15=321.13 C10-C9-N6-Mo2= 41.08 C10-C9-N6-C5=159.76 C10-C9-N6-C7=282.12 H18-C9-N6-Mo2=282.91 H18-C9-N6-C5= 41.60 H18-C9-N6-C7=163.96 H19-C9-N6-Mo2=163.67 H19-C9-N6-C5=282.36 H19-C9-N6-C7= 44.72 N11-C10-C9-N6=321.97 N11-C10-C9-H18= 79.66 N11-C10-C9-H19=199.63 H16-C10-C9-N6=201.21 H16-C10-C9-H18=318.90 H16-C10-C9-H19= 78.87 H17-C10-C9-N6= 83.04 H17-C10-C9-H18=200.73 H17-C10-C9-H19=320.70 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 267 : : # atomic orbitals 266 : : # shells 154 : : # electrons 282 : : 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 -157.1674671 -0.157167E+03 0.644E-05 0.06 0.0 T 2 -157.1674671 0.207264E-07 0.779E-04 0.06 12.9 T 3 -157.1674671 -0.208325E-07 0.425E-05 0.06 236.6 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7951021 -21.6358 ... ... ... ... 136 2.0000 -0.4179156 -11.3721 137 2.0000 -0.4168271 -11.3424 138 2.0000 -0.4160540 -11.3214 139 2.0000 -0.4107659 -11.1775 140 2.0000 -0.3933570 -10.7038 141 0.9986 -0.3551809 -9.6650 142 0.7457 -0.3499282 -9.5220 (HOMO) 143 0.2015 -0.3475983 -9.4586 (LUMO) 144 0.0541 -0.3461872 -9.4202 145 0.0001 -0.3401902 -9.2570 146 -0.3125726 -8.5055 147 -0.3118127 -8.4849 ... ... ... 266 2.0467070 55.6937 ------------------------------------------------------------- HL-Gap 0.0023299 Eh 0.0634 eV Fermi-level -0.3615887 Eh -9.8393 eV transition dipole moment (au) for excitation: 141 142 X Y Z -0.1149 0.0309 0.1033 total (au/Debye): 0.158 0.400 dE (eV) : 0.143 oscillator strength : 0.12293E-03 SCC (total) 0 d, 0 h, 0 min, 0.129 sec SCC setup ... 0 min, 0.002 sec ( 1.577%) Dispersion ... 0 min, 0.002 sec ( 1.355%) classical contributions ... 0 min, 0.000 sec ( 0.122%) integral evaluation ... 0 min, 0.008 sec ( 6.044%) iterations ... 0 min, 0.044 sec ( 34.006%) molecular gradient ... 0 min, 0.039 sec ( 30.478%) printout ... 0 min, 0.034 sec ( 26.388%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -155.147052216059 Eh :: :: total w/o Gsasa/hb -155.103757515545 Eh :: :: gradient norm 0.000467081455 Eh/a0 :: :: HOMO-LUMO gap 0.063399754827 eV :: ::.................................................:: :: SCC energy -157.167467078070 Eh :: :: -> isotropic ES 0.245747349108 Eh :: :: -> anisotropic ES -0.016672375474 Eh :: :: -> anisotropic XC 0.106996705683 Eh :: :: -> dispersion -0.149213987850 Eh :: :: -> Gsolv -0.102627504281 Eh :: :: -> Gelec -0.059332803767 Eh :: :: -> Gsasa -0.047818580386 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.011118297454 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.999999999992 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00047 estimated CPU time 46.50 min estimated wall time 4.23 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : -5.44 9.94 15.22 20.43 23.08 24.56 eigval : 28.38 34.53 44.42 47.95 54.66 56.58 eigval : 59.94 63.48 72.77 77.19 88.63 93.65 eigval : 97.96 114.02 121.08 130.10 140.52 143.89 eigval : 149.84 152.10 160.02 172.75 174.74 175.79 eigval : 180.26 196.43 202.37 212.47 216.69 224.89 eigval : 232.39 237.91 241.73 246.96 250.77 256.84 eigval : 261.10 271.30 277.20 283.54 286.54 290.47 eigval : 294.47 301.43 346.12 359.61 361.98 365.04 eigval : 383.05 385.31 389.64 390.44 397.68 400.98 eigval : 425.05 426.77 430.82 436.07 439.52 448.59 eigval : 456.08 469.26 473.46 488.93 498.88 501.61 eigval : 507.47 512.98 519.15 520.50 530.52 538.06 eigval : 554.51 560.51 569.29 571.00 579.84 598.23 eigval : 605.23 607.89 616.00 627.46 636.51 642.46 eigval : 644.21 655.11 664.48 747.52 750.30 754.24 eigval : 757.42 762.83 775.90 787.13 789.22 792.22 eigval : 793.21 793.56 796.03 798.80 824.54 825.14 eigval : 826.35 856.77 860.30 881.43 885.59 893.64 eigval : 895.19 897.56 898.21 899.19 901.27 903.77 eigval : 905.46 906.97 918.27 918.62 919.81 925.13 eigval : 929.61 937.94 948.90 972.71 974.73 990.36 eigval : 999.92 1022.42 1023.67 1028.13 1030.55 1047.14 eigval : 1062.91 1063.78 1064.74 1068.56 1071.08 1073.14 eigval : 1074.17 1075.65 1079.28 1080.60 1093.70 1098.64 eigval : 1104.08 1107.13 1111.36 1117.04 1120.08 1125.73 eigval : 1127.47 1127.62 1128.93 1135.35 1142.04 1148.23 eigval : 1168.01 1172.61 1179.17 1180.16 1191.10 1192.60 eigval : 1197.81 1199.97 1203.58 1208.62 1209.62 1218.30 eigval : 1218.95 1220.13 1222.61 1224.09 1233.21 1241.83 eigval : 1245.22 1248.66 1250.79 1251.65 1257.56 1258.59 eigval : 1276.07 1287.66 1288.29 1289.89 1293.98 1300.81 eigval : 1308.00 1312.16 1314.32 1315.66 1316.94 1320.87 eigval : 1321.29 1323.13 1325.87 1327.78 1330.43 1332.00 eigval : 1334.37 1337.29 1340.15 1342.95 1345.41 1353.35 eigval : 1365.24 1368.22 1374.53 1382.40 1410.91 1418.54 eigval : 1420.75 1429.79 1433.51 1435.96 1437.79 1452.06 eigval : 1452.63 1452.72 1456.32 1458.24 1460.18 1461.25 eigval : 1464.02 1464.75 1466.00 1468.21 1483.31 1483.81 eigval : 1485.25 1498.10 1506.82 1521.04 1522.29 1523.70 eigval : 1528.74 1540.65 1557.98 1561.60 1567.15 1588.05 eigval : 2848.82 2854.50 2855.90 2858.89 2869.29 2872.71 eigval : 2881.01 2890.85 2892.55 2895.81 2896.38 2897.19 eigval : 2898.69 2917.32 2924.62 2936.21 2936.53 2939.28 eigval : 2939.86 2941.47 2956.18 2959.42 2963.89 2966.37 eigval : 2968.01 2989.13 3002.75 3003.81 3013.28 3013.61 eigval : 3039.72 3055.65 3056.38 3067.42 3067.86 3074.27 eigval : 3100.98 3104.81 3105.20 3111.93 3115.12 3116.00 eigval : 3171.25 3209.46 3275.81 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7951022 -21.6358 ... ... ... ... 130 2.0000 -0.4608380 -12.5400 131 2.0000 -0.4595416 -12.5048 132 2.0000 -0.4520080 -12.2998 133 2.0000 -0.4516366 -12.2897 134 2.0000 -0.4480188 -12.1912 135 2.0000 -0.4196697 -11.4198 136 2.0000 -0.4179157 -11.3721 137 2.0000 -0.4168270 -11.3424 138 2.0000 -0.4160538 -11.3214 139 2.0000 -0.4107659 -11.1775 140 2.0000 -0.3933567 -10.7038 141 0.9986 -0.3551804 -9.6650 142 0.7456 -0.3499278 -9.5220 (HOMO) 143 0.2016 -0.3475984 -9.4586 (LUMO) 144 0.0541 -0.3461873 -9.4202 145 0.0001 -0.3401902 -9.2570 146 -0.3125728 -8.5055 147 -0.3118127 -8.4849 148 -0.3103873 -8.4461 149 -0.2781903 -7.5699 150 -0.2762918 -7.5183 151 -0.2726049 -7.4180 152 -0.2399837 -6.5303 153 -0.2290680 -6.2333 ... ... ... 266 2.0467075 55.6937 ------------------------------------------------------------- HL-Gap 0.0023294 Eh 0.0634 eV Fermi-level -0.3615884 Eh -9.8393 eV # Z covCN q C6AA α(0) 1 7 N 2.676 -0.249 26.482 7.643 2 42 Mo 5.028 0.354 373.479 39.748 3 7 N 2.676 -0.259 26.717 7.677 4 6 C 3.841 -0.005 20.646 6.464 5 6 C 3.849 -0.032 21.104 6.534 6 7 N 3.555 -0.092 23.032 7.128 7 6 C 3.846 -0.033 21.129 6.538 8 6 C 3.846 -0.009 20.711 6.473 9 6 C 3.863 -0.035 21.153 6.540 10 6 C 3.851 -0.009 20.699 6.471 11 7 N 2.677 -0.251 26.528 7.650 12 1 H 0.923 0.075 2.029 2.228 13 1 H 0.923 0.068 2.109 2.271 14 1 H 0.924 0.103 1.762 2.076 15 1 H 0.924 0.103 1.756 2.072 16 1 H 0.923 0.076 2.019 2.222 17 1 H 0.923 0.070 2.083 2.257 18 1 H 0.924 0.100 1.789 2.092 19 1 H 0.924 0.104 1.748 2.068 20 1 H 0.923 0.070 2.081 2.256 21 1 H 0.923 0.069 2.094 2.263 22 1 H 0.924 0.096 1.818 2.109 23 1 H 0.924 0.104 1.750 2.069 24 6 C 3.829 0.010 20.379 6.423 25 6 C 3.799 -0.085 22.127 6.698 26 6 C 3.698 0.062 19.700 6.348 27 8 O 1.704 -0.235 17.890 5.711 28 6 C 2.862 0.232 23.149 7.886 29 7 N 1.833 -0.303 28.710 7.940 30 6 C 2.900 0.147 24.804 8.166 31 7 N 1.835 -0.276 28.001 7.842 32 6 C 2.987 0.088 26.033 8.370 33 6 C 2.923 -0.032 28.803 8.801 34 6 C 2.911 -0.045 29.124 8.849 35 6 C 2.903 0.062 26.609 8.458 36 7 N 1.835 -0.297 28.541 7.917 37 6 C 2.965 0.060 26.657 8.469 38 6 C 3.826 -0.003 20.605 6.459 39 6 C 3.799 -0.084 22.095 6.693 40 6 C 3.698 0.056 19.789 6.363 41 8 O 1.705 -0.215 17.577 5.661 42 6 C 2.853 0.249 22.824 7.830 43 7 N 1.831 -0.347 29.857 8.097 44 6 C 2.894 0.144 24.865 8.176 45 7 N 1.834 -0.275 27.984 7.839 46 6 C 2.989 0.085 26.093 8.379 47 6 C 2.922 -0.024 28.595 8.769 48 6 C 2.913 -0.028 28.694 8.784 49 6 C 2.911 0.067 26.506 8.442 50 7 N 1.836 -0.216 26.542 7.635 51 6 C 2.973 0.046 26.960 8.517 52 6 C 3.855 0.016 20.263 6.402 53 6 C 3.799 -0.085 22.116 6.696 54 6 C 3.698 0.060 19.726 6.352 55 8 O 1.704 -0.258 18.275 5.772 56 6 C 2.863 0.236 23.070 7.873 57 7 N 1.833 -0.320 29.154 8.001 58 6 C 2.901 0.150 24.742 8.156 59 7 N 1.835 -0.275 27.996 7.841 60 6 C 2.989 0.085 26.096 8.380 61 6 C 2.923 -0.031 28.763 8.795 62 6 C 2.911 -0.041 29.027 8.835 63 6 C 2.907 0.060 26.662 8.467 64 7 N 1.835 -0.280 28.103 7.856 65 6 C 2.969 0.058 26.706 8.477 66 1 H 0.923 0.052 2.296 2.370 67 1 H 0.924 0.043 2.412 2.429 68 1 H 0.925 0.091 1.873 2.140 69 1 H 0.925 0.071 2.080 2.255 70 1 H 0.924 0.081 1.968 2.194 71 1 H 0.924 0.088 1.897 2.154 72 1 H 0.925 0.065 2.138 2.287 73 1 H 0.926 0.082 1.963 2.191 74 1 H 0.926 0.063 2.166 2.302 75 1 H 0.925 0.023 2.687 2.564 76 1 H 0.924 0.072 2.065 2.247 77 1 H 0.923 0.046 2.368 2.406 78 1 H 0.924 0.092 1.859 2.132 79 1 H 0.923 0.070 2.090 2.261 80 1 H 0.924 0.050 2.324 2.384 81 1 H 0.924 0.101 1.776 2.084 82 1 H 0.925 0.040 2.446 2.446 83 1 H 0.926 0.083 1.944 2.180 84 1 H 0.926 0.086 1.917 2.165 85 1 H 0.925 0.077 2.007 2.215 86 1 H 0.923 0.032 2.558 2.501 87 1 H 0.923 0.048 2.350 2.397 88 1 H 0.923 0.093 1.853 2.129 89 1 H 0.925 0.093 1.850 2.127 90 1 H 0.924 0.068 2.103 2.268 91 1 H 0.924 0.081 1.970 2.195 92 1 H 0.925 0.061 2.193 2.316 93 1 H 0.926 0.084 1.935 2.175 94 1 H 0.926 0.075 2.034 2.230 95 1 H 0.925 0.038 2.478 2.462 96 7 N 3.351 -0.391 30.094 8.148 97 1 H 0.859 0.235 0.945 1.523 98 1 H 0.859 0.236 0.941 1.520 99 1 H 0.859 0.233 0.952 1.528 Mol. C6AA /au·bohr⁶ : 118448.755535 Mol. C8AA /au·bohr⁸ : 3138140.850624 Mol. α(0) /au : 539.193328 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 3.281 -- 2 Mo 1.080 24 C 1.010 8 C 0.992 2 42 Mo 5.496 -- 1 N 1.080 11 N 1.073 3 N 1.041 6 N 0.528 96 N 0.514 3 7 N 3.243 -- 2 Mo 1.041 52 C 1.014 4 C 0.996 4 6 C 3.975 -- 3 N 0.996 5 C 0.989 20 H 0.953 21 H 0.945 5 6 C 3.955 -- 4 C 0.989 6 N 0.959 23 H 0.959 22 H 0.944 6 7 N 3.542 -- 5 C 0.959 7 C 0.957 9 C 0.956 2 Mo 0.528 7 6 C 3.954 -- 8 C 0.990 15 H 0.959 6 N 0.957 14 H 0.943 8 6 C 3.976 -- 1 N 0.992 7 C 0.990 12 H 0.954 13 H 0.944 9 6 C 3.954 -- 10 C 0.990 19 H 0.959 6 N 0.956 18 H 0.944 10 6 C 3.974 -- 11 N 0.993 9 C 0.990 16 H 0.954 17 H 0.944 11 7 N 3.288 -- 2 Mo 1.073 38 C 1.007 10 C 0.993 12 1 H 0.992 -- 8 C 0.954 13 1 H 0.990 -- 8 C 0.944 14 1 H 0.989 -- 7 C 0.943 15 1 H 0.988 -- 7 C 0.959 16 1 H 0.992 -- 10 C 0.954 17 1 H 0.990 -- 10 C 0.944 18 1 H 0.990 -- 9 C 0.944 19 1 H 0.988 -- 9 C 0.959 20 1 H 0.990 -- 4 C 0.953 21 1 H 0.989 -- 4 C 0.945 22 1 H 0.990 -- 5 C 0.944 23 1 H 0.988 -- 5 C 0.959 24 6 C 3.979 -- 1 N 1.010 25 C 0.977 66 H 0.956 67 H 0.932 25 6 C 3.977 -- 26 C 1.005 24 C 0.977 69 H 0.971 68 H 0.965 26 6 C 3.904 -- 25 C 1.005 70 H 0.964 71 H 0.929 27 O 0.915 27 8 O 2.343 -- 28 C 1.133 26 C 0.915 28 6 C 3.894 -- 29 N 1.413 37 C 1.167 27 O 1.133 29 7 N 3.026 -- 28 C 1.413 30 C 1.325 30 6 C 3.948 -- 31 N 1.531 29 N 1.325 72 H 0.954 31 7 N 3.023 -- 30 C 1.531 32 C 1.255 32 6 C 3.981 -- 33 C 1.280 37 C 1.255 31 N 1.255 33 6 C 3.920 -- 34 C 1.506 32 C 1.280 73 H 0.963 34 6 C 3.966 -- 33 C 1.506 35 C 1.353 74 H 0.967 35 6 C 3.951 -- 36 N 1.476 34 C 1.353 75 H 0.963 36 7 N 3.025 -- 35 C 1.476 37 C 1.286 37 6 C 3.974 -- 36 N 1.286 32 C 1.255 28 C 1.167 38 6 C 3.977 -- 11 N 1.007 39 C 0.976 76 H 0.963 77 H 0.939 39 6 C 3.976 -- 40 C 0.995 38 C 0.976 78 H 0.970 79 H 0.922 40 6 C 3.910 -- 39 C 0.995 81 H 0.964 80 H 0.962 41 O 0.934 41 8 O 2.362 -- 42 C 1.189 40 C 0.934 42 6 C 3.938 -- 43 N 1.405 41 O 1.189 51 C 1.151 43 7 N 3.053 -- 42 C 1.405 44 C 1.285 44 6 C 3.970 -- 45 N 1.578 43 N 1.285 82 H 0.952 45 7 N 3.054 -- 44 C 1.578 46 C 1.232 46 6 C 3.978 -- 47 C 1.279 51 C 1.263 45 N 1.232 47 6 C 3.982 -- 48 C 1.549 46 C 1.279 83 H 0.962 50 N 0.105 48 6 C 3.982 -- 47 C 1.549 49 C 1.313 84 H 0.964 49 6 C 3.970 -- 50 N 1.535 48 C 1.313 85 H 0.959 50 7 N 3.067 -- 49 C 1.535 51 C 1.313 47 C 0.105 51 6 C 3.983 -- 50 N 1.313 46 C 1.263 42 C 1.151 52 6 C 3.981 -- 3 N 1.014 53 C 0.973 87 H 0.961 86 H 0.933 53 6 C 3.975 -- 54 C 1.009 52 C 0.973 89 H 0.968 88 H 0.930 54 6 C 3.906 -- 53 C 1.009 90 H 0.965 91 H 0.962 55 O 0.919 55 8 O 2.303 -- 56 C 1.143 54 C 0.919 56 6 C 3.907 -- 57 N 1.424 65 C 1.164 55 O 1.143 57 7 N 3.026 -- 56 C 1.424 58 C 1.316 58 6 C 3.954 -- 59 N 1.542 57 N 1.316 92 H 0.954 59 7 N 3.034 -- 58 C 1.542 60 C 1.251 60 6 C 3.980 -- 61 C 1.281 65 C 1.254 59 N 1.251 61 6 C 3.937 -- 62 C 1.515 60 C 1.281 93 H 0.963 62 6 C 3.969 -- 61 C 1.515 63 C 1.344 94 H 0.966 63 6 C 3.957 -- 64 N 1.492 62 C 1.344 95 H 0.960 64 7 N 3.022 -- 63 C 1.492 65 C 1.296 65 6 C 3.978 -- 64 N 1.296 60 C 1.254 56 C 1.164 66 1 H 0.992 -- 24 C 0.956 67 1 H 0.997 -- 24 C 0.932 68 1 H 0.990 -- 25 C 0.965 69 1 H 0.994 -- 25 C 0.971 70 1 H 0.992 -- 26 C 0.964 71 1 H 0.990 -- 26 C 0.929 72 1 H 0.995 -- 30 C 0.954 73 1 H 0.993 -- 33 C 0.963 74 1 H 0.995 -- 34 C 0.967 75 1 H 0.999 -- 35 C 0.963 76 1 H 0.992 -- 38 C 0.963 77 1 H 0.995 -- 38 C 0.939 78 1 H 0.991 -- 39 C 0.970 79 1 H 0.995 -- 39 C 0.922 80 1 H 0.997 -- 40 C 0.962 81 1 H 0.987 -- 40 C 0.964 82 1 H 0.998 -- 44 C 0.952 83 1 H 0.993 -- 47 C 0.962 84 1 H 0.992 -- 48 C 0.964 85 1 H 0.993 -- 49 C 0.959 86 1 H 0.997 -- 52 C 0.933 87 1 H 0.991 -- 52 C 0.961 88 1 H 0.991 -- 53 C 0.930 89 1 H 0.990 -- 53 C 0.968 90 1 H 0.994 -- 54 C 0.965 91 1 H 0.991 -- 54 C 0.962 92 1 H 0.996 -- 58 C 0.954 93 1 H 0.992 -- 61 C 0.963 94 1 H 0.994 -- 62 C 0.966 95 1 H 0.998 -- 63 C 0.960 96 7 N 3.341 -- 99 H 0.892 97 H 0.881 98 H 0.875 2 Mo 0.514 97 1 H 0.942 -- 96 N 0.881 98 1 H 0.941 -- 96 N 0.875 99 1 H 0.943 -- 96 N 0.892 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -4.079 3.881 10.141 full: -5.067 3.240 8.872 27.243 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -87.494 -28.545 -47.406 -80.604 56.672 134.900 q+dip: -60.652 -19.237 -52.329 -72.719 47.305 112.981 full: -65.673 -19.512 -47.332 -70.454 45.856 113.005 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 817.7956744 center of mass at/Å : -5.4148215 0.6928158 3.1660712 moments of inertia/u·Å² : 0.8571778E+04 0.9955407E+04 0.1293816E+05 rotational constants/cm⁻¹ : 0.1966644E-02 0.1693314E-02 0.1302939E-02 * 105 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9299649 2 42 Mo 3 7 N 1.9353996 (max) 3 7 N 4 6 C 1.4510043 4 6 C 5 6 C 1.5305101 5 6 C 6 7 N 1.4742174 6 7 N 7 6 C 1.4750320 1 7 N 8 6 C 1.4533234 7 6 C 8 6 C 1.5269617 6 7 N 9 6 C 1.4753347 9 6 C 10 6 C 1.5278059 2 42 Mo 11 7 N 1.9338346 10 6 C 11 7 N 1.4521142 8 6 C 12 1 H 1.0987144 8 6 C 13 1 H 1.1001414 7 6 C 14 1 H 1.0935470 7 6 C 15 1 H 1.0953086 10 6 C 16 1 H 1.0983406 10 6 C 17 1 H 1.1009801 9 6 C 18 1 H 1.0934489 9 6 C 19 1 H 1.0953552 4 6 C 20 1 H 1.0992910 4 6 C 21 1 H 1.1004406 5 6 C 22 1 H 1.0935047 5 6 C 23 1 H 1.0956997 1 7 N 24 6 C 1.4405226 24 6 C 25 6 C 1.5453178 25 6 C 26 6 C 1.5246875 26 6 C 27 8 O 1.4375512 27 8 O 28 6 C 1.3314098 28 6 C 29 7 N 1.3170090 29 7 N 30 6 C 1.3369824 30 6 C 31 7 N 1.3010921 31 7 N 32 6 C 1.3533927 32 6 C 33 6 C 1.4090700 33 6 C 34 6 C 1.3767708 34 6 C 35 6 C 1.3977698 35 6 C 36 7 N 1.3175045 28 6 C 37 6 C 1.4295044 32 6 C 37 6 C 1.4164077 36 7 N 37 6 C 1.3486411 11 7 N 38 6 C 1.4448608 38 6 C 39 6 C 1.5428859 39 6 C 40 6 C 1.5284746 40 6 C 41 8 O 1.4266550 41 8 O 42 6 C 1.3151364 42 6 C 43 7 N 1.3221757 43 7 N 44 6 C 1.3490082 44 6 C 45 7 N 1.2918288 45 7 N 46 6 C 1.3590079 46 6 C 47 6 C 1.4093447 47 6 C 48 6 C 1.3711328 48 6 C 49 6 C 1.4078807 49 6 C 50 7 N 1.3069730 42 6 C 51 6 C 1.4348591 46 6 C 51 6 C 1.4154168 50 7 N 51 6 C 1.3405706 3 7 N 52 6 C 1.4375855 52 6 C 53 6 C 1.5466048 53 6 C 54 6 C 1.5199855 54 6 C 55 8 O 1.4374018 55 8 O 56 6 C 1.3287915 56 6 C 57 7 N 1.3147518 57 7 N 58 6 C 1.3382890 58 6 C 59 7 N 1.2987784 59 7 N 60 6 C 1.3541245 60 6 C 61 6 C 1.4088294 61 6 C 62 6 C 1.3753044 62 6 C 63 6 C 1.3996420 63 6 C 64 7 N 1.3156291 56 6 C 65 6 C 1.4288004 60 6 C 65 6 C 1.4164148 64 7 N 65 6 C 1.3463691 24 6 C 66 1 H 1.1011400 24 6 C 67 1 H 1.0969636 25 6 C 68 1 H 1.0894227 25 6 C 69 1 H 1.0901086 26 6 C 70 1 H 1.0938389 26 6 C 71 1 H 1.0975719 30 6 C 72 1 H 1.0818065 33 6 C 73 1 H 1.0779511 34 6 C 74 1 H 1.0782769 35 6 C 75 1 H 1.0824312 38 6 C 76 1 H 1.0953269 38 6 C 77 1 H 1.0997154 39 6 C 78 1 H 1.0903679 39 6 C 79 1 H 1.1008853 40 6 C 80 1 H 1.0960157 40 6 C 81 1 H 1.0914793 44 6 C 82 1 H 1.0837792 47 6 C 83 1 H 1.0786506 48 6 C 84 1 H 1.0782472 49 6 C 85 1 H 1.0814190 52 6 C 86 1 H 1.0989959 52 6 C 87 1 H 1.0988980 53 6 C 88 1 H 1.0992429 53 6 C 89 1 H 1.0888787 54 6 C 90 1 H 1.0939632 54 6 C 91 1 H 1.0945756 58 6 C 92 1 H 1.0817044 61 6 C 93 1 H 1.0780968 62 6 C 94 1 H 1.0781499 63 6 C 95 1 H 1.0823331 96 7 N 97 1 H 1.0287286 96 7 N 98 1 H 1.0298652 96 7 N 99 1 H 1.0263592 (min) * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 42 1.0915478 1.1011400 1.0779511 6 C 6 C 24 1.4537659 1.5466048 1.3711328 1 H 7 N 3 1.0283176 1.0298652 1.0263592 6 C 7 N 27 1.3709675 1.4753347 1.2918288 6 C 8 O 6 1.3794909 1.4375512 1.3151364 7 N 42 Mo 3 1.9330664 1.9353996 1.9299649 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : -5.44 9.94 15.22 20.43 23.08 24.56 eigval : 28.38 34.53 44.42 47.95 54.66 56.58 eigval : 59.94 63.48 72.77 77.19 88.63 93.65 eigval : 97.96 114.02 121.08 130.10 140.52 143.89 eigval : 149.84 152.10 160.02 172.75 174.74 175.79 eigval : 180.26 196.43 202.37 212.47 216.69 224.89 eigval : 232.39 237.91 241.73 246.96 250.77 256.84 eigval : 261.10 271.30 277.20 283.54 286.54 290.47 eigval : 294.47 301.43 346.12 359.61 361.98 365.04 eigval : 383.05 385.31 389.64 390.44 397.68 400.98 eigval : 425.05 426.77 430.82 436.07 439.52 448.59 eigval : 456.08 469.26 473.46 488.93 498.88 501.61 eigval : 507.47 512.98 519.15 520.50 530.52 538.06 eigval : 554.51 560.51 569.29 571.00 579.84 598.23 eigval : 605.23 607.89 616.00 627.46 636.51 642.46 eigval : 644.21 655.11 664.48 747.52 750.30 754.24 eigval : 757.42 762.83 775.90 787.13 789.22 792.22 eigval : 793.21 793.56 796.03 798.80 824.54 825.14 eigval : 826.35 856.77 860.30 881.43 885.59 893.64 eigval : 895.19 897.56 898.21 899.19 901.27 903.77 eigval : 905.46 906.97 918.27 918.62 919.81 925.13 eigval : 929.61 937.94 948.90 972.71 974.73 990.36 eigval : 999.92 1022.42 1023.67 1028.13 1030.55 1047.14 eigval : 1062.91 1063.78 1064.74 1068.56 1071.08 1073.14 eigval : 1074.17 1075.65 1079.28 1080.60 1093.70 1098.64 eigval : 1104.08 1107.13 1111.36 1117.04 1120.08 1125.73 eigval : 1127.47 1127.62 1128.93 1135.35 1142.04 1148.23 eigval : 1168.01 1172.61 1179.17 1180.16 1191.10 1192.60 eigval : 1197.81 1199.97 1203.58 1208.62 1209.62 1218.30 eigval : 1218.95 1220.13 1222.61 1224.09 1233.21 1241.83 eigval : 1245.22 1248.66 1250.79 1251.65 1257.56 1258.59 eigval : 1276.07 1287.66 1288.29 1289.89 1293.98 1300.81 eigval : 1308.00 1312.16 1314.32 1315.66 1316.94 1320.87 eigval : 1321.29 1323.13 1325.87 1327.78 1330.43 1332.00 eigval : 1334.37 1337.29 1340.15 1342.95 1345.41 1353.35 eigval : 1365.24 1368.22 1374.53 1382.40 1410.91 1418.54 eigval : 1420.75 1429.79 1433.51 1435.96 1437.79 1452.06 eigval : 1452.63 1452.72 1456.32 1458.24 1460.18 1461.25 eigval : 1464.02 1464.75 1466.00 1468.21 1483.31 1483.81 eigval : 1485.25 1498.10 1506.82 1521.04 1522.29 1523.70 eigval : 1528.74 1540.65 1557.98 1561.60 1567.15 1588.05 eigval : 2848.82 2854.50 2855.90 2858.89 2869.29 2872.71 eigval : 2881.01 2890.85 2892.55 2895.81 2896.38 2897.19 eigval : 2898.69 2917.32 2924.62 2936.21 2936.53 2939.28 eigval : 2939.86 2941.47 2956.18 2959.42 2963.89 2966.37 eigval : 2968.01 2989.13 3002.75 3003.81 3013.28 3013.61 eigval : 3039.72 3055.65 3056.38 3067.42 3067.86 3074.27 eigval : 3100.98 3104.81 3105.20 3111.93 3115.12 3116.00 eigval : 3171.25 3209.46 3275.81 reduced masses (amu) 1: 19.82 2: 22.45 3: 19.19 4: 16.58 5: 16.90 6: 13.85 7: 14.78 8: 13.12 9: 14.58 10: 12.04 11: 12.37 12: 12.25 13: 14.24 14: 12.65 15: 14.39 16: 15.60 17: 15.93 18: 12.44 19: 12.15 20: 14.46 21: 15.30 22: 24.55 23: 27.35 24: 11.20 25: 15.25 26: 14.00 27: 11.39 28: 10.71 29: 15.72 30: 12.06 31: 14.66 32: 13.81 33: 12.80 34: 11.61 35: 14.31 36: 12.58 37: 11.80 38: 10.26 39: 14.53 40: 12.26 41: 21.00 42: 16.24 43: 11.45 44: 11.16 45: 11.51 46: 13.04 47: 9.85 48: 12.18 49: 11.19 50: 13.67 51: 12.42 52: 13.37 53: 14.33 54: 18.26 55: 22.89 56: 11.53 57: 22.43 58: 12.74 59: 10.00 60: 13.11 61: 10.08 62: 12.67 63: 11.81 64: 11.22 65: 7.68 66: 11.98 67: 12.22 68: 10.16 69: 12.66 70: 12.44 71: 10.31 72: 13.92 73: 12.93 74: 11.79 75: 12.40 76: 12.17 77: 12.31 78: 12.65 79: 13.19 80: 13.47 81: 12.52 82: 12.75 83: 12.61 84: 14.01 85: 9.98 86: 8.29 87: 11.02 88: 10.44 89: 11.21 90: 11.00 91: 11.66 92: 11.82 93: 10.83 94: 10.30 95: 10.19 96: 11.27 97: 11.32 98: 9.87 99: 4.45 100: 10.22 101: 11.72 102: 12.12 103: 9.22 104: 12.28 105: 10.96 106: 4.92 107: 4.49 108: 4.70 109: 4.45 110: 6.61 111: 7.26 112: 4.13 113: 11.77 114: 11.75 115: 11.75 116: 5.25 117: 5.22 118: 6.40 119: 7.21 120: 4.38 121: 10.80 122: 5.53 123: 8.03 124: 10.45 125: 7.15 126: 9.13 127: 4.42 128: 4.06 129: 3.65 130: 4.26 131: 3.74 132: 8.98 133: 3.77 134: 9.72 135: 9.41 136: 8.61 137: 8.89 138: 12.01 139: 7.40 140: 8.49 141: 8.05 142: 7.49 143: 8.80 144: 8.45 145: 7.33 146: 8.82 147: 7.38 148: 6.94 149: 8.68 150: 8.39 151: 8.31 152: 8.15 153: 8.39 154: 7.58 155: 9.20 156: 9.83 157: 9.51 158: 9.05 159: 8.36 160: 8.60 161: 8.11 162: 5.75 163: 7.11 164: 5.78 165: 4.72 166: 8.54 167: 7.83 168: 9.92 169: 2.76 170: 4.33 171: 5.87 172: 5.36 173: 4.84 174: 8.14 175: 6.18 176: 8.06 177: 9.18 178: 4.32 179: 4.86 180: 5.47 181: 5.28 182: 5.70 183: 4.92 184: 5.08 185: 3.18 186: 4.20 187: 2.73 188: 4.86 189: 5.17 190: 4.48 191: 3.95 192: 3.47 193: 6.22 194: 10.22 195: 8.79 196: 5.12 197: 10.65 198: 7.60 199: 6.24 200: 4.25 201: 3.97 202: 4.54 203: 4.61 204: 8.13 205: 8.48 206: 6.34 207: 8.05 208: 4.03 209: 4.47 210: 4.58 211: 4.60 212: 4.05 213: 6.84 214: 6.28 215: 5.01 216: 4.20 217: 10.70 218: 10.99 219: 11.02 220: 11.02 221: 10.89 222: 9.76 223: 7.45 224: 2.22 225: 2.06 226: 7.39 227: 2.15 228: 2.03 229: 2.09 230: 2.02 231: 2.04 232: 2.38 233: 3.89 234: 3.62 235: 9.47 236: 8.29 237: 10.22 238: 4.50 239: 1.99 240: 1.94 241: 1.97 242: 10.98 243: 11.19 244: 10.69 245: 11.66 246: 11.53 247: 3.71 248: 2.22 249: 11.98 250: 12.07 251: 12.09 252: 12.08 253: 1.87 254: 1.92 255: 1.86 256: 1.82 257: 1.77 258: 1.73 259: 1.95 260: 1.55 261: 1.62 262: 1.73 263: 1.54 264: 1.56 265: 1.56 266: 1.66 267: 1.71 268: 1.68 269: 1.77 270: 1.76 271: 1.93 272: 1.77 273: 1.68 274: 1.54 275: 1.71 276: 1.73 277: 1.73 278: 1.74 279: 1.84 280: 1.76 281: 1.67 282: 1.77 283: 1.79 284: 1.79 285: 1.79 286: 1.79 287: 1.79 288: 1.81 289: 1.81 290: 1.81 291: 1.80 292: 1.91 293: 1.90 294: 1.89 295: 2.01 296: 1.84 297: 1.52 IR intensities (km·mol⁻¹) 1: 7.80 2: 38.67 3: 27.25 4: 2.01 5: 16.91 6: 7.05 7: 8.39 8: 17.47 9: 17.95 10: 28.61 11: 9.46 12: 3.04 13: 30.91 14: 2.89 15: 5.01 16: 41.23 17: 3.49 18: 28.41 19: 0.46 20: 33.03 21: 27.70 22: 31.53 23: 3.48 24: 4.55 25: 29.88 26: 47.70 27: 1.17 28:112.20 29: 9.37 30: 47.76 31: 9.10 32: 15.21 33: 25.18 34: 29.37 35: 35.67 36: 42.46 37: 98.52 38: 77.78 39: 10.23 40: 33.61 41: 15.20 42: 4.50 43: 61.46 44: 14.89 45:185.83 46: 51.86 47:127.07 48: 29.74 49:168.98 50: 5.19 51: 71.03 52: 22.50 53: 14.23 54: 18.66 55: 13.33 56: 14.12 57:398.95 58: 18.37 59:111.12 60: 25.99 61: 10.32 62: 64.20 63: 15.09 64: 68.61 65: 17.07 66: 10.56 67: 36.40 68: 4.68 69: 14.51 70: 17.54 71: 10.11 72: 89.01 73: 31.43 74: 7.47 75:107.85 76: 12.30 77: 31.83 78: 66.05 79: 12.99 80:190.35 81: 93.20 82: 26.78 83: 14.94 84: 36.00 85: 36.39 86:109.93 87: 5.27 88: 12.28 89: 2.33 90: 25.89 91: 16.56 92: 11.98 93:170.19 94: 23.58 95: 83.14 96: 11.70 97: 9.48 98:198.57 99:133.34 100:155.27 101: 22.49 102: 3.07 103: 26.43 104: 3.92 105: 42.05 106:380.08 107:144.54 108:190.57 109: 50.54 110: 2.17 111: 45.49 112: 29.67 113: 25.85 114: 21.11 115: 20.08 116:167.19 117: 30.96 118: 34.47 119: 59.75 120: 2.81 121: 20.64 122: 10.96 123: 36.16 124: 20.43 125: 42.44 126: 70.35 127: 34.78 128: 0.40 129: 4.36 130: 9.75 131: 13.00 132:235.08 133: 1.05 134:135.17 135: 47.41 136: 54.49 137: 69.70 138: 25.80 139: 3.59 140: 34.37 141:142.09 142:167.09 143: 46.07 144: 98.61 145:497.10 146: 3.69 147: 15.90 148:101.89 149: 86.30 150:139.45 151: 22.82 152: 4.32 153:387.59 154: 38.13 155:402.53 156: 60.84 157: 81.17 158:135.49 159:232.26 160:198.30 161: 20.51 162: 38.66 163:124.17 164: 17.70 165: 23.90 166: 77.72 167: 53.40 168: 1.13 169:276.18 170: 62.94 171: 42.37 172: 24.83 173: 17.00 174:117.15 175: 84.88 176:166.39 177:159.69 178: 19.29 179: 56.79 180: 49.72 181: 7.58 182: 28.02 183: 79.46 184: 73.02 185: 70.18 186:486.39 187: 40.45 188:217.71 189:399.85 190: 24.42 191: 31.70 192: 56.57 193: 29.69 194:189.36 195:115.87 196:256.30 197: 29.49 198:582.67 199: 62.26 200: 7.16 201:128.72 202:156.83 203:285.89 204:137.61 205: 2.05 206:355.40 207: 99.87 208:670.27 209: 18.86 210: 22.37 211: 60.79 212: 86.15 213:250.14 214:103.13 215:152.11 216: 96.36 217:283.98 218:168.53 219:495.35 220: 4.69 221:144.67 222:250.48 223:288.24 224:205.06 225:106.45 226:228.53 227: 72.78 228:186.61 229:441.22 230:320.42 231: 77.51 232:255.63 233:163.47 234: 24.84 235:216.96 236:150.14 237:201.98 238:270.58 239:157.86 240:147.82 241:101.32 242:744.34 243:101.00 244:****** 245:275.82 246: 56.14 247:161.18 248:160.67 249:210.99 250: 92.68 251:227.09 252:143.16 253:115.27 254:174.26 255:****** 256:107.05 257:803.51 258: 70.26 259:208.11 260:427.33 261:792.48 262:108.24 263:443.97 264:235.16 265: 63.36 266: 18.57 267:412.68 268:295.30 269: 67.48 270: 5.54 271: 47.96 272:854.81 273: 19.35 274: 74.57 275:201.95 276:634.46 277:189.51 278: 73.68 279:247.23 280:171.12 281:****** 282:282.49 283: 27.17 284: 76.42 285: 21.30 286: 30.20 287: 60.22 288: 90.02 289: 8.10 290: 52.80 291: 23.85 292: 57.82 293: 60.66 294: 17.94 295:506.34 296:954.75 297:400.29 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 280: 0.00 281: 0.00 282: 0.00 283: 0.00 284: 0.00 285: 0.00 286: 0.00 287: 0.00 288: 0.00 289: 0.00 290: 0.00 291: 0.00 292: 0.00 293: 0.00 294: 0.00 295: 0.00 296: 0.00 297: 0.00 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 inverting freq 1 5.4350350779200935 ................................................... : SETUP : :.................................................: : # frequencies 291 : : # imaginary freq. 0 : : linear? false : : only rotor calc. false : : symmetry c1 : : rotational number 1 : : scaling factor 1.0000000 : : rotor cutoff 50.0000000 cm⁻¹ : : imag. cutoff -20.0000000 cm⁻¹ : :.................................................: mode ω/cm⁻¹ T·S(HO)/kcal·mol⁻¹ T·S(FR)/kcal·mol⁻¹ T·S(vib) ------------------------------------------------------------------------ 1 5.44 -2.74970 ( 0.01%) -1.71387 ( 99.99%) -1.71402 2 9.94 -2.39190 ( 0.16%) -1.53499 ( 99.84%) -1.53633 3 15.22 -2.13969 ( 0.85%) -1.40887 ( 99.15%) -1.41509 4 20.43 -1.96550 ( 2.71%) -1.32172 ( 97.29%) -1.33917 5 23.08 -1.89314 ( 4.34%) -1.28551 ( 95.66%) -1.31191 6 24.56 -1.85640 ( 5.50%) -1.26713 ( 94.50%) -1.29955 7 28.38 -1.77077 ( 9.41%) -1.22425 ( 90.59%) -1.27568 8 34.53 -1.65490 ( 18.53%) -1.16621 ( 81.47%) -1.25676 9 44.42 -1.50616 ( 38.37%) -1.09162 ( 61.63%) -1.25070 10 47.95 -1.46095 ( 45.83%) -1.06892 ( 54.17%) -1.24859 11 54.66 -1.38380 ( 58.82%) -1.03015 ( 41.18%) -1.23815 12 56.58 -1.36342 ( 62.12%) -1.01990 ( 37.88%) -1.23330 13 59.94 -1.32954 ( 67.37%) -1.00285 ( 32.63%) -1.22294 14 63.48 -1.29574 ( 72.21%) -0.98583 ( 27.79%) -1.20962 15 72.77 -1.21557 ( 81.77%) -0.94538 ( 18.23%) -1.16632 16 77.19 -1.18096 ( 85.03%) -0.92789 ( 14.97%) -1.14309 17 88.63 -1.10022 ( 90.80%) -0.88697 ( 9.20%) -1.08061 18 93.65 -1.06811 ( 92.48%) -0.87066 ( 7.52%) -1.05326 19 97.96 -1.04187 ( 93.64%) -0.85730 ( 6.36%) -1.03014 20 114.02 -0.95389 ( 96.43%) -0.81235 ( 3.57%) -0.94885 21 121.08 -0.91919 ( 97.17%) -0.79453 ( 2.83%) -0.91567 22 130.10 -0.87793 ( 97.86%) -0.77326 ( 2.14%) -0.87570 23 140.52 -0.83387 ( 98.42%) -0.75044 ( 1.58%) -0.83255 24 143.89 -0.82034 ( 98.56%) -0.74340 ( 1.44%) -0.81923 25 149.84 -0.79734 ( 98.78%) -0.73141 ( 1.22%) -0.79653 26 152.10 -0.78883 ( 98.85%) -0.72696 ( 1.15%) -0.78811 27 160.02 -0.76016 ( 99.06%) -0.71194 ( 0.94%) -0.75971 28 172.75 -0.71715 ( 99.30%) -0.68926 ( 0.70%) -0.71696 29 174.74 -0.71074 ( 99.33%) -0.68586 ( 0.67%) -0.71057 30 175.79 -0.70742 ( 99.35%) -0.68410 ( 0.65%) -0.70726 31 180.26 -0.69340 ( 99.41%) -0.67665 ( 0.59%) -0.69330 32 196.43 -0.64589 ( 99.58%) -0.65121 ( 0.42%) -0.64591 33 202.37 -0.62952 ( 99.63%) -0.64238 ( 0.37%) -0.62957 34 212.47 -0.60297 ( 99.69%) -0.62795 ( 0.31%) -0.60304 35 216.69 -0.59231 ( 99.72%) -0.62213 ( 0.28%) -0.59239 36 224.89 -0.57227 ( 99.76%) -0.61113 ( 0.24%) -0.57236 37 232.39 -0.55467 ( 99.79%) -0.60140 ( 0.21%) -0.55477 38 237.91 -0.54217 ( 99.81%) -0.59445 ( 0.19%) -0.54227 39 241.73 -0.53372 ( 99.82%) -0.58973 ( 0.18%) -0.53382 40 246.96 -0.52242 ( 99.83%) -0.58339 ( 0.17%) -0.52252 41 250.77 -0.51436 ( 99.84%) -0.57886 ( 0.16%) -0.51446 42 256.84 -0.50183 ( 99.86%) -0.57177 ( 0.14%) -0.50193 43 261.10 -0.49325 ( 99.87%) -0.56689 ( 0.13%) -0.49335 44 271.30 -0.47343 ( 99.88%) -0.55554 ( 0.12%) -0.47353 45 277.20 -0.46239 ( 99.89%) -0.54917 ( 0.11%) -0.46249 46 283.54 -0.45086 ( 99.90%) -0.54247 ( 0.10%) -0.45095 47 286.54 -0.44554 ( 99.91%) -0.53936 ( 0.09%) -0.44562 48 290.47 -0.43864 ( 99.91%) -0.53532 ( 0.09%) -0.43872 49 294.47 -0.43176 ( 99.92%) -0.53127 ( 0.08%) -0.43185 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.546E+24 29519.146 178.507 186.304 ROT 0.803E+08 888.752 2.981 39.151 INT 0.438E+32 30407.898 181.488 225.455 TR 0.226E+29 1481.254 4.968 45.961 TOT 31889.1520 186.4557 271.4158 1135.6035 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.508186E-01 0.833134E+00 0.128958E+00 0.704176E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -154.442876401196 Eh :: ::.................................................:: :: total energy -155.147052216807 Eh :: :: zero point energy 0.782315600585 Eh :: :: G(RRHO) w/o ZPVE -0.078139784975 Eh :: :: G(RRHO) contrib. 0.704175815610 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 -155.147052216807 Eh | | TOTAL ENTHALPY -154.313918017812 Eh | | TOTAL FREE ENERGY -154.442876401196 Eh | | GRADIENT NORM 0.000465205195 Eh/α | | HOMO-LUMO GAP 0.063386095817 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:35:05.498 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 31.795 sec * cpu-time: 0 d, 0 h, 5 min, 22.357 sec * ratio c/w: 10.139 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.436 sec * cpu-time: 0 d, 0 h, 0 min, 4.589 sec * ratio c/w: 10.526 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 8.600 sec * cpu-time: 0 d, 0 h, 1 min, 34.566 sec * ratio c/w: 10.997 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 22.326 sec * cpu-time: 0 d, 0 h, 3 min, 40.321 sec * ratio c/w: 9.868 speedup