----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 12:27:54.336 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 2 --ohess -- orca.xyz hostname : node070 coordinate file : orca.xyz omp threads : 12 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 264 : : # atomic orbitals 263 : : # shells 151 : : # electrons 288 : : 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 -164.3537286 -0.164354E+03 0.603E+00 0.05 0.0 T 2 -163.5090681 0.844661E+00 0.723E+00 0.30 1.0 T 3 -165.5642932 -0.205523E+01 0.270E+00 0.22 1.0 T 4 -165.4687657 0.955275E-01 0.234E+00 0.30 1.0 T 5 -165.6079428 -0.139177E+00 0.190E+00 0.29 1.0 T 6 -165.5831133 0.248295E-01 0.917E-01 0.05 1.0 T 7 -165.6191348 -0.360216E-01 0.838E-01 0.26 1.0 T 8 -165.6427182 -0.235834E-01 0.449E-01 0.10 1.0 T 9 -165.6438335 -0.111526E-02 0.272E-01 0.18 1.0 T 10 -165.6508006 -0.696716E-02 0.178E-01 0.11 1.0 T 11 -165.6514088 -0.608170E-03 0.568E-02 0.10 1.0 T 12 -165.6515421 -0.133305E-03 0.400E-02 0.11 1.0 T 13 -165.6515031 0.389906E-04 0.357E-02 0.10 1.0 T 14 -165.6516306 -0.127428E-03 0.959E-03 0.11 1.1 T 15 -165.6516309 -0.391658E-06 0.821E-03 0.11 1.2 T 16 -165.6516321 -0.112633E-05 0.405E-03 0.11 2.5 T 17 -165.6516331 -0.100529E-05 0.200E-03 0.11 5.1 T 18 -165.6516333 -0.200604E-06 0.841E-04 0.11 12.1 T 19 -165.6516333 -0.526035E-07 0.290E-04 0.11 35.2 T *** convergence criteria satisfied after 19 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7544329 -20.5292 ... ... ... ... 139 2.0000 -0.4030579 -10.9678 140 2.0000 -0.4025974 -10.9552 141 2.0000 -0.4003388 -10.8938 142 2.0000 -0.3996258 -10.8744 143 2.0000 -0.3826617 -10.4128 144 1.0000 -0.3573203 -9.7232 145 0.8742 -0.3342944 -9.0966 (HOMO) 146 0.1053 -0.3304197 -8.9912 (LUMO) 147 0.0206 -0.3287820 -8.9466 148 -0.2966812 -8.0731 149 -0.2829591 -7.6997 150 -0.2795337 -7.6065 ... ... ... 263 1.6569436 45.0877 ------------------------------------------------------------- HL-Gap 0.0038747 Eh 0.1054 eV Fermi-level -0.3512219 Eh -9.5572 eV transition dipole moment (au) for excitation: 144 145 X Y Z 1.1284 -2.4754 -1.2211 total (au/Debye): 2.982 7.579 dE (eV) : 0.627 oscillator strength : 0.19303E+00 SCC (total) 0 d, 0 h, 0 min, 0.241 sec SCC setup ... 0 min, 0.002 sec ( 0.772%) Dispersion ... 0 min, 0.002 sec ( 0.710%) classical contributions ... 0 min, 0.000 sec ( 0.082%) integral evaluation ... 0 min, 0.013 sec ( 5.232%) iterations ... 0 min, 0.161 sec ( 66.658%) molecular gradient ... 0 min, 0.031 sec ( 12.974%) printout ... 0 min, 0.033 sec ( 13.562%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -163.876207649017 Eh :: :: total w/o Gsasa/hb -163.836795933935 Eh :: :: gradient norm 0.089496194715 Eh/a0 :: :: HOMO-LUMO gap 0.105437049949 eV :: ::.................................................:: :: SCC energy -165.651633333512 Eh :: :: -> isotropic ES 0.420200141032 Eh :: :: -> anisotropic ES -0.002986793241 Eh :: :: -> anisotropic XC 0.042563025380 Eh :: :: -> dispersion -0.140798602642 Eh :: :: -> Gsolv -0.114778536730 Eh :: :: -> Gelec -0.075366821648 Eh :: :: -> Gsasa -0.043935594954 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.769917094391 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.999999999078 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 288 : : ANC micro-cycles 20 : : degrees of freedom 282 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0037374865106851E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010072 0.010126 0.010179 0.010268 0.010487 0.010547 0.010616 0.010767 0.010911 0.010968 0.011174 Highest eigenvalues 2.007546 2.081346 2.084823 2.089699 2.110505 2.110843 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -165.6516333 -0.165652E+03 0.237E-04 0.11 0.0 T 2 -165.6516333 0.409050E-07 0.737E-04 0.11 13.8 T 3 -165.6516333 -0.405523E-07 0.209E-04 0.11 48.8 T SCC iter. ... 0 min, 0.026 sec gradient ... 0 min, 0.031 sec * total energy : -163.8762076 Eh change 0.3640253E-09 Eh gradient norm : 0.0895021 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3871820 α lambda -0.1863608E-01 maximum displ.: 0.1292046 α in ANC's #49, #69, #57, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -165.7277330 -0.165728E+03 0.210E-01 0.14 0.0 T 2 -165.7173744 0.103586E-01 0.540E-01 0.12 1.0 T 3 -165.7296514 -0.122771E-01 0.130E-01 0.13 1.0 T 4 -165.7303861 -0.734668E-03 0.710E-02 0.13 1.0 T 5 -165.7304206 -0.344517E-04 0.473E-02 0.13 1.0 T 6 -165.7304026 0.179148E-04 0.341E-02 0.12 1.0 T 7 -165.7305200 -0.117304E-03 0.196E-02 0.14 1.0 T 8 -165.7305481 -0.281729E-04 0.630E-03 0.13 1.6 T 9 -165.7305482 -0.825986E-07 0.365E-03 0.13 2.8 T 10 -165.7305486 -0.359902E-06 0.158E-03 0.13 6.5 T 11 -165.7305487 -0.894600E-07 0.773E-04 0.13 13.2 T 12 -165.7305487 -0.160343E-07 0.366E-04 0.13 27.9 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.031 sec * total energy : -163.8893797 Eh change -0.1317204E-01 Eh gradient norm : 0.0401122 Eh/α predicted -0.1071742E-01 ( -18.64%) displ. norm : 0.4791592 α lambda -0.9705936E-02 maximum displ.: 0.1424887 α in ANC's #20, #69, #49, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -165.7822448 -0.165782E+03 0.269E-01 0.16 0.0 T 2 -165.7705052 0.117397E-01 0.811E-01 0.13 1.0 T 3 -165.7845396 -0.140344E-01 0.129E-01 0.15 1.0 T 4 -165.7852437 -0.704167E-03 0.695E-02 0.14 1.0 T 5 -165.7849129 0.330855E-03 0.789E-02 0.17 1.0 T 6 -165.7854577 -0.544866E-03 0.192E-02 0.15 1.0 T 7 -165.7854657 -0.796067E-05 0.120E-02 0.15 1.0 T 8 -165.7854683 -0.262879E-05 0.350E-03 0.15 2.9 T 9 -165.7854687 -0.361020E-06 0.157E-03 0.15 6.5 T 10 -165.7854686 0.527184E-07 0.159E-03 0.15 6.4 T 11 -165.7854687 -0.102513E-06 0.583E-04 0.15 17.5 T 12 -165.7854687 -0.535343E-08 0.302E-04 0.15 33.8 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.032 sec * total energy : -163.8954945 Eh change -0.6114848E-02 Eh gradient norm : 0.0186781 Eh/α predicted -0.5967183E-02 ( -2.41%) displ. norm : 0.4294761 α lambda -0.3422393E-02 maximum displ.: 0.2089265 α in ANC's #20, #40, #17, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -165.7940670 -0.165794E+03 0.148E-01 0.15 0.0 T 2 -165.7895029 0.456412E-02 0.435E-01 0.16 1.0 T 3 -165.7949046 -0.540170E-02 0.780E-02 0.15 1.0 T 4 -165.7952641 -0.359550E-03 0.483E-02 0.15 1.0 T 5 -165.7953075 -0.433927E-04 0.376E-02 0.15 1.0 T 6 -165.7953670 -0.594567E-04 0.880E-03 0.15 1.2 T 7 -165.7953681 -0.115118E-05 0.498E-03 0.15 2.0 T 8 -165.7953685 -0.432333E-06 0.154E-03 0.15 6.6 T 9 -165.7953685 0.189577E-07 0.117E-03 0.15 8.7 T 10 -165.7953686 -0.550195E-07 0.823E-04 0.15 12.4 T 11 -165.7953686 -0.308884E-07 0.348E-04 0.15 29.4 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.031 sec * total energy : -163.8978668 Eh change -0.2372245E-02 Eh gradient norm : 0.0157347 Eh/α predicted -0.2028420E-02 ( -14.49%) displ. norm : 0.4724849 α lambda -0.2296354E-02 maximum displ.: 0.2426898 α in ANC's #20, #17, #18, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -165.7951294 -0.165795E+03 0.153E-01 0.15 0.0 T 2 -165.7931029 0.202655E-02 0.387E-01 0.16 1.0 T 3 -165.7956551 -0.255230E-02 0.560E-02 0.16 1.0 T 4 -165.7956962 -0.410662E-04 0.420E-02 0.15 1.0 T 5 -165.7957143 -0.180711E-04 0.258E-02 0.15 1.0 T 6 -165.7957283 -0.140262E-04 0.638E-03 0.16 1.6 T 7 -165.7957306 -0.228420E-05 0.270E-03 0.16 3.8 T 8 -165.7957308 -0.166545E-06 0.170E-03 0.16 6.0 T 9 -165.7957308 -0.306999E-07 0.839E-04 0.16 12.2 T 10 -165.7957308 -0.649152E-08 0.477E-04 0.16 21.4 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.031 sec * total energy : -163.8994340 Eh change -0.1567192E-02 Eh gradient norm : 0.0101630 Eh/α predicted -0.1404566E-02 ( -10.38%) displ. norm : 0.4153132 α lambda -0.1216061E-02 maximum displ.: 0.2234341 α in ANC's #20, #17, #18, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -165.7950762 -0.165795E+03 0.959E-02 0.15 0.0 T 2 -165.7946522 0.424003E-03 0.204E-01 0.16 1.0 T 3 -165.7951983 -0.546172E-03 0.339E-02 0.15 1.0 T 4 -165.7951645 0.338004E-04 0.376E-02 0.15 1.0 T 5 -165.7952020 -0.374573E-04 0.130E-02 0.16 1.0 T 6 -165.7952034 -0.143787E-05 0.363E-03 0.15 2.8 T 7 -165.7952036 -0.142200E-06 0.105E-03 0.15 9.7 T 8 -165.7952036 -0.115125E-08 0.834E-04 0.15 12.2 T 9 -165.7952036 -0.657232E-08 0.745E-04 0.15 13.7 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.032 sec * total energy : -163.9002717 Eh change -0.8377228E-03 Eh gradient norm : 0.0083264 Eh/α predicted -0.7129278E-03 ( -14.90%) displ. norm : 0.3506589 α lambda -0.6735247E-03 maximum displ.: 0.1570704 α in ANC's #20, #17, #18, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -165.7966393 -0.165797E+03 0.567E-02 0.16 0.0 T 2 -165.7966172 0.221838E-04 0.772E-02 0.15 1.0 T 3 -165.7966621 -0.449123E-04 0.283E-02 0.15 1.0 T 4 -165.7966564 0.566504E-05 0.241E-02 0.16 1.0 T 5 -165.7966634 -0.701937E-05 0.106E-02 0.15 1.0 T 6 -165.7966646 -0.116969E-05 0.294E-03 0.15 3.5 T 7 -165.7966646 -0.522179E-07 0.962E-04 0.15 10.6 T 8 -165.7966647 -0.892081E-08 0.648E-04 0.15 15.8 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.031 sec * total energy : -163.9007444 Eh change -0.4726675E-03 Eh gradient norm : 0.0063540 Eh/α predicted -0.3781956E-03 ( -19.99%) displ. norm : 0.3133900 α lambda -0.4209549E-03 maximum displ.: 0.1339269 α in ANC's #17, #9, #18, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -165.7993304 -0.165799E+03 0.471E-02 0.16 0.0 T 2 -165.7993316 -0.114118E-05 0.450E-02 0.15 1.0 T 3 -165.7993420 -0.103986E-04 0.254E-02 0.15 1.0 T 4 -165.7993397 0.223455E-05 0.164E-02 0.15 1.0 T 5 -165.7993428 -0.310628E-05 0.478E-03 0.15 2.1 T 6 -165.7993431 -0.282311E-06 0.196E-03 0.15 5.2 T 7 -165.7993432 -0.576227E-07 0.119E-03 0.15 8.6 T 8 -165.7993432 -0.163540E-07 0.447E-04 0.15 22.8 T 9 -165.7993432 -0.247249E-08 0.322E-04 0.15 31.7 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.031 sec * total energy : -163.9010494 Eh change -0.3050321E-03 Eh gradient norm : 0.0045602 Eh/α predicted -0.2311497E-03 ( -24.22%) displ. norm : 0.3251534 α lambda -0.3319992E-03 maximum displ.: 0.1303986 α in ANC's #9, #17, #8, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -165.8012032 -0.165801E+03 0.437E-02 0.15 0.0 T 2 -165.8011992 0.403761E-05 0.334E-02 0.14 1.0 T 3 -165.8011941 0.509185E-05 0.391E-02 0.15 1.0 T 4 -165.8012124 -0.183151E-04 0.216E-02 0.15 1.0 T 5 -165.8012173 -0.487860E-05 0.486E-03 0.15 2.1 T 6 -165.8012177 -0.389487E-06 0.221E-03 0.15 4.6 T 7 -165.8012177 -0.481251E-07 0.994E-04 0.15 10.3 T 8 -165.8012177 -0.984184E-08 0.505E-04 0.15 20.2 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.031 sec * total energy : -163.9013032 Eh change -0.2537622E-03 Eh gradient norm : 0.0046811 Eh/α predicted -0.1835513E-03 ( -27.67%) displ. norm : 0.3758115 α lambda -0.3323446E-03 maximum displ.: 0.1600026 α in ANC's #9, #8, #5, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -165.8013408 -0.165801E+03 0.517E-02 0.15 0.0 T 2 -165.8013361 0.476243E-05 0.376E-02 0.15 1.0 T 3 -165.8013230 0.130391E-04 0.365E-02 0.14 1.0 T 4 -165.8013436 -0.205622E-04 0.250E-02 0.15 1.0 T 5 -165.8013508 -0.719777E-05 0.482E-03 0.15 2.1 T 6 -165.8013513 -0.475107E-06 0.189E-03 0.15 5.4 T 7 -165.8013513 -0.150111E-07 0.106E-03 0.15 9.6 T 8 -165.8013513 -0.944218E-08 0.488E-04 0.15 20.9 T 9 -165.8013513 0.661458E-09 0.358E-04 0.15 28.5 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.032 sec * total energy : -163.9015668 Eh change -0.2636740E-03 Eh gradient norm : 0.0053022 Eh/α predicted -0.1896425E-03 ( -28.08%) displ. norm : 0.4331912 α lambda -0.3467739E-03 maximum displ.: 0.1928697 α in ANC's #9, #5, #8, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -165.7999419 -0.165800E+03 0.610E-02 0.15 0.0 T 2 -165.7999136 0.283869E-04 0.483E-02 0.15 1.0 T 3 -165.7998974 0.161979E-04 0.452E-02 0.14 1.0 T 4 -165.7999520 -0.546191E-04 0.287E-02 0.16 1.0 T 5 -165.7999604 -0.845096E-05 0.597E-03 0.15 1.7 T 6 -165.7999616 -0.111904E-05 0.306E-03 0.15 3.3 T 7 -165.7999616 -0.664061E-07 0.117E-03 0.15 8.7 T 8 -165.7999617 -0.363993E-07 0.527E-04 0.15 19.4 T 9 -165.7999617 -0.196977E-08 0.408E-04 0.15 25.0 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.031 sec * total energy : -163.9018340 Eh change -0.2671765E-03 Eh gradient norm : 0.0052743 Eh/α predicted -0.2059272E-03 ( -22.92%) displ. norm : 0.4140778 α lambda -0.2726394E-03 maximum displ.: 0.1924595 α in ANC's #9, #5, #8, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -165.7979872 -0.165798E+03 0.612E-02 0.15 0.0 T 2 -165.7979022 0.849354E-04 0.652E-02 0.16 1.0 T 3 -165.7979938 -0.915270E-04 0.443E-02 0.15 1.0 T 4 -165.7980125 -0.187134E-04 0.303E-02 0.15 1.0 T 5 -165.7980205 -0.802348E-05 0.844E-03 0.16 1.2 T 6 -165.7980209 -0.362862E-06 0.349E-03 0.16 2.9 T 7 -165.7980213 -0.460874E-06 0.108E-03 0.16 9.5 T 8 -165.7980214 -0.511934E-07 0.540E-04 0.16 18.9 T 9 -165.7980214 0.816982E-09 0.648E-04 0.16 15.8 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.031 sec * total energy : -163.9020350 Eh change -0.2010143E-03 Eh gradient norm : 0.0039239 Eh/α predicted -0.1596977E-03 ( -20.55%) displ. norm : 0.3289989 α lambda -0.1878232E-03 maximum displ.: 0.1612952 α in ANC's #9, #5, #8, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -165.7979041 -0.165798E+03 0.480E-02 0.16 0.0 T 2 -165.7978490 0.551431E-04 0.551E-02 0.17 1.0 T 3 -165.7979170 -0.680262E-04 0.335E-02 0.16 1.0 T 4 -165.7979218 -0.479110E-05 0.229E-02 0.16 1.0 T 5 -165.7979272 -0.542191E-05 0.708E-03 0.16 1.4 T 6 -165.7979277 -0.421024E-06 0.263E-03 0.16 3.9 T 7 -165.7979279 -0.249163E-06 0.805E-04 0.16 12.7 T 8 -165.7979279 -0.230136E-07 0.446E-04 0.16 22.9 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.031 sec * total energy : -163.9021762 Eh change -0.1412117E-03 Eh gradient norm : 0.0033778 Eh/α predicted -0.1040785E-03 ( -26.30%) displ. norm : 0.3160833 α lambda -0.1720770E-03 maximum displ.: 0.1569041 α in ANC's #9, #5, #7, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -165.7985638 -0.165799E+03 0.457E-02 0.16 0.0 T 2 -165.7984867 0.770520E-04 0.627E-02 0.17 1.0 T 3 -165.7985897 -0.102913E-03 0.286E-02 0.17 1.0 T 4 -165.7985868 0.286064E-05 0.211E-02 0.16 1.0 T 5 -165.7985926 -0.581873E-05 0.784E-03 0.17 1.3 T 6 -165.7985931 -0.486259E-06 0.262E-03 0.17 3.9 T 7 -165.7985934 -0.254899E-06 0.686E-04 0.17 14.9 T 8 -165.7985934 -0.153157E-07 0.376E-04 0.17 27.1 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.031 sec * total energy : -163.9023105 Eh change -0.1342706E-03 Eh gradient norm : 0.0036843 Eh/α predicted -0.9463535E-04 ( -29.52%) displ. norm : 0.3574840 α lambda -0.1843546E-03 maximum displ.: 0.1760621 α in ANC's #9, #5, #7, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -165.7999126 -0.165800E+03 0.472E-02 0.17 0.0 T 2 -165.7998749 0.377056E-04 0.537E-02 0.17 1.0 T 3 -165.7999234 -0.485058E-04 0.321E-02 0.17 1.0 T 4 -165.7999260 -0.263088E-05 0.230E-02 0.17 1.0 T 5 -165.7999303 -0.424684E-05 0.690E-03 0.17 1.5 T 6 -165.7999307 -0.452002E-06 0.229E-03 0.17 4.5 T 7 -165.7999309 -0.148910E-06 0.696E-04 0.17 14.7 T 8 -165.7999309 -0.973120E-08 0.425E-04 0.17 24.0 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.031 sec * total energy : -163.9024540 Eh change -0.1434599E-03 Eh gradient norm : 0.0041190 Eh/α predicted -0.1039608E-03 ( -27.53%) displ. norm : 0.3886726 α lambda -0.1824326E-03 maximum displ.: 0.1848229 α in ANC's #9, #5, #7, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -165.8009297 -0.165801E+03 0.489E-02 0.17 0.0 T 2 -165.8008987 0.309397E-04 0.488E-02 0.18 1.0 T 3 -165.8009317 -0.329810E-04 0.334E-02 0.17 1.0 T 4 -165.8009408 -0.911666E-05 0.257E-02 0.17 1.0 T 5 -165.8009440 -0.313050E-05 0.620E-03 0.17 1.6 T 6 -165.8009443 -0.285586E-06 0.216E-03 0.17 4.7 T 7 -165.8009444 -0.133544E-06 0.602E-04 0.17 16.9 T 8 -165.8009444 -0.280627E-08 0.371E-04 0.17 27.5 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.031 sec * total energy : -163.9025940 Eh change -0.1400021E-03 Eh gradient norm : 0.0044549 Eh/α predicted -0.1049973E-03 ( -25.00%) displ. norm : 0.4126506 α lambda -0.1648910E-03 maximum displ.: 0.1954289 α in ANC's #9, #7, #5, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -165.8009776 -0.165801E+03 0.497E-02 0.18 0.0 T 2 -165.8009747 0.296376E-05 0.381E-02 0.18 1.0 T 3 -165.8009736 0.107101E-05 0.326E-02 0.18 1.0 T 4 -165.8009799 -0.630635E-05 0.213E-02 0.18 1.0 T 5 -165.8009838 -0.388426E-05 0.290E-03 0.18 3.5 T 6 -165.8009839 -0.990110E-07 0.201E-03 0.18 5.1 T 7 -165.8009839 -0.449926E-07 0.790E-04 0.18 12.9 T 8 -165.8009840 -0.699850E-08 0.370E-04 0.18 27.6 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.031 sec * total energy : -163.9027100 Eh change -0.1160821E-03 Eh gradient norm : 0.0038603 Eh/α predicted -0.9648596E-04 ( -16.88%) displ. norm : 0.3638399 α lambda -0.1322537E-03 maximum displ.: 0.1607229 α in ANC's #9, #2, #7, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -165.8014115 -0.165801E+03 0.475E-02 0.18 0.0 T 2 -165.8014085 0.295623E-05 0.365E-02 0.18 1.0 T 3 -165.8014053 0.316728E-05 0.359E-02 0.18 1.0 T 4 -165.8014134 -0.801100E-05 0.221E-02 0.18 1.0 T 5 -165.8014154 -0.201014E-05 0.266E-03 0.18 3.8 T 6 -165.8014155 -0.113271E-06 0.190E-03 0.18 5.4 T 7 -165.8014155 -0.196452E-07 0.597E-04 0.18 17.1 T 8 -165.8014155 -0.387942E-08 0.324E-04 0.18 31.5 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.032 sec * total energy : -163.9027863 Eh change -0.7628124E-04 Eh gradient norm : 0.0037774 Eh/α predicted -0.7488368E-04 ( -1.83%) displ. norm : 0.2536815 α lambda -0.7693648E-04 maximum displ.: 0.1163071 α in ANC's #9, #7, #5, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -165.8007123 -0.165801E+03 0.330E-02 0.18 0.0 T 2 -165.8007111 0.117415E-05 0.282E-02 0.18 1.0 T 3 -165.8007121 -0.104567E-05 0.214E-02 0.18 1.0 T 4 -165.8007130 -0.845092E-06 0.158E-02 0.18 1.0 T 5 -165.8007140 -0.103184E-05 0.192E-03 0.18 5.3 T 6 -165.8007140 -0.283873E-07 0.150E-03 0.18 6.8 T 7 -165.8007140 -0.113873E-07 0.381E-04 0.18 26.8 T 8 -165.8007140 -0.201473E-08 0.214E-04 0.18 47.7 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.031 sec * total energy : -163.9028375 Eh change -0.5114644E-04 Eh gradient norm : 0.0025123 Eh/α predicted -0.4094542E-04 ( -19.94%) displ. norm : 0.1612668 α lambda -0.5525325E-04 maximum displ.: 0.0659007 α in ANC's #2, #7, #9, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -165.8016748 -0.165802E+03 0.244E-02 0.18 0.0 T 2 -165.8016700 0.474659E-05 0.286E-02 0.18 1.0 T 3 -165.8016767 -0.664971E-05 0.142E-02 0.18 1.0 T 4 -165.8016764 0.274005E-06 0.113E-02 0.18 1.0 T 5 -165.8016774 -0.957847E-06 0.259E-03 0.18 3.9 T 6 -165.8016775 -0.908181E-07 0.756E-04 0.18 13.5 T 7 -165.8016775 -0.959932E-08 0.339E-04 0.18 30.1 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.032 sec * total energy : -163.9028762 Eh change -0.3875617E-04 Eh gradient norm : 0.0024885 Eh/α predicted -0.2834562E-04 ( -26.86%) displ. norm : 0.1993968 α lambda -0.4507029E-04 maximum displ.: 0.0798322 α in ANC's #2, #9, #7, ... * RMSD in coord.: 0.5274046 α energy gain -0.2666858E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0036464405326287E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010168 0.010226 0.010303 0.010563 0.010642 0.010678 0.010940 0.011073 0.011165 0.011344 0.011437 Highest eigenvalues 2.094876 2.152044 2.157914 2.158745 2.178609 2.189071 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -165.8007385 -0.165801E+03 0.294E-02 0.18 0.0 T 2 -165.8007366 0.194671E-05 0.287E-02 0.18 1.0 T 3 -165.8007393 -0.269465E-05 0.183E-02 0.18 1.0 T 4 -165.8007395 -0.239457E-06 0.154E-02 0.18 1.0 T 5 -165.8007405 -0.990167E-06 0.250E-03 0.18 4.1 T 6 -165.8007406 -0.804761E-07 0.992E-04 0.18 10.3 T 7 -165.8007406 -0.463803E-08 0.365E-04 0.18 27.9 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.031 sec * total energy : -163.9029033 Eh change -0.2707359E-04 Eh gradient norm : 0.0025710 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0275196 α lambda -0.2005395E-04 maximum displ.: 0.0105506 α in ANC's #9, #2, #27, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -165.8014776 -0.165801E+03 0.529E-03 0.18 0.0 T 2 -165.8014776 -0.107604E-07 0.512E-03 0.18 2.0 T 3 -165.8014777 -0.166477E-06 0.325E-03 0.18 3.1 T 4 -165.8014778 -0.575827E-08 0.208E-03 0.18 4.9 T 5 -165.8014778 -0.481456E-07 0.649E-04 0.18 15.7 T 6 -165.8014778 -0.543162E-08 0.423E-04 0.18 24.1 T SCC iter. ... 0 min, 0.050 sec gradient ... 0 min, 0.031 sec * total energy : -163.9029192 Eh change -0.1588420E-04 Eh gradient norm : 0.0011016 Eh/α predicted -0.1021875E-04 ( -35.67%) displ. norm : 0.1022534 α lambda -0.2394575E-04 maximum displ.: 0.0431878 α in ANC's #9, #2, #1, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -165.8024548 -0.165802E+03 0.160E-02 0.18 0.0 T 2 -165.8024549 -0.103738E-06 0.131E-02 0.18 1.0 T 3 -165.8024551 -0.186128E-06 0.119E-02 0.18 1.0 T 4 -165.8024555 -0.426300E-06 0.664E-03 0.18 1.5 T 5 -165.8024559 -0.404976E-06 0.149E-03 0.18 6.9 T 6 -165.8024559 -0.329141E-07 0.922E-04 0.18 11.1 T 7 -165.8024559 -0.450393E-08 0.287E-04 0.18 35.6 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.031 sec * total energy : -163.9029389 Eh change -0.1968044E-04 Eh gradient norm : 0.0022771 Eh/α predicted -0.1322028E-04 ( -32.83%) displ. norm : 0.0386768 α lambda -0.1041157E-04 maximum displ.: 0.0181428 α in ANC's #9, #2, #1, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -165.8021864 -0.165802E+03 0.509E-03 0.18 0.0 T 2 -165.8021863 0.769661E-07 0.361E-03 0.18 2.8 T 3 -165.8021860 0.282525E-06 0.420E-03 0.18 2.4 T 4 -165.8021864 -0.407536E-06 0.124E-03 0.18 8.3 T 5 -165.8021864 -0.287223E-07 0.414E-04 0.18 24.7 T 6 -165.8021864 -0.186094E-08 0.154E-04 0.18 66.3 T SCC iter. ... 0 min, 0.050 sec gradient ... 0 min, 0.031 sec * total energy : -163.9029487 Eh change -0.9805099E-05 Eh gradient norm : 0.0018076 Eh/α predicted -0.5485259E-05 ( -44.06%) displ. norm : 0.2278159 α lambda -0.3850667E-04 maximum displ.: 0.1051651 α in ANC's #9, #2, #1, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -165.8006936 -0.165801E+03 0.303E-02 0.18 0.0 T 2 -165.8006883 0.529263E-05 0.225E-02 0.18 1.0 T 3 -165.8006788 0.950020E-05 0.249E-02 0.18 1.0 T 4 -165.8006959 -0.171146E-04 0.100E-02 0.18 1.0 T 5 -165.8006971 -0.118636E-05 0.221E-03 0.18 4.6 T 6 -165.8006972 -0.980795E-07 0.906E-04 0.18 11.3 T 7 -165.8006972 -0.231726E-07 0.528E-04 0.18 19.3 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.031 sec * total energy : -163.9029782 Eh change -0.2949451E-04 Eh gradient norm : 0.0022294 Eh/α predicted -0.1976687E-04 ( -32.98%) displ. norm : 0.0445804 α lambda -0.9859034E-05 maximum displ.: 0.0231997 α in ANC's #2, #9, #1, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -165.8010925 -0.165801E+03 0.546E-03 0.18 0.0 T 2 -165.8010922 0.322809E-06 0.458E-03 0.18 2.2 T 3 -165.8010922 -0.249599E-09 0.522E-03 0.18 2.0 T 4 -165.8010924 -0.264294E-06 0.253E-03 0.18 4.0 T 5 -165.8010927 -0.258219E-06 0.425E-04 0.18 24.0 T 6 -165.8010927 -0.613889E-08 0.252E-04 0.18 40.4 T SCC iter. ... 0 min, 0.050 sec gradient ... 0 min, 0.031 sec * total energy : -163.9029870 Eh change -0.8821570E-05 Eh gradient norm : 0.0016345 Eh/α predicted -0.4939707E-05 ( -44.00%) displ. norm : 0.2048357 α lambda -0.2853552E-04 maximum displ.: 0.1081648 α in ANC's #2, #9, #1, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -165.8026061 -0.165803E+03 0.259E-02 0.18 0.0 T 2 -165.8025938 0.122228E-04 0.255E-02 0.18 1.0 T 3 -165.8026055 -0.116992E-04 0.223E-02 0.18 1.0 T 4 -165.8026022 0.336793E-05 0.132E-02 0.18 1.0 T 5 -165.8026114 -0.926704E-05 0.245E-03 0.18 4.2 T 6 -165.8026116 -0.115544E-06 0.119E-03 0.18 8.6 T 7 -165.8026116 -0.164071E-07 0.363E-04 0.18 28.1 T 8 -165.8026116 -0.225009E-08 0.282E-04 0.18 36.1 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.031 sec * total energy : -163.9030094 Eh change -0.2245063E-04 Eh gradient norm : 0.0014936 Eh/α predicted -0.1453411E-04 ( -35.26%) displ. norm : 0.0914406 α lambda -0.6314297E-05 maximum displ.: 0.0494052 α in ANC's #2, #9, #1, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -165.8021678 -0.165802E+03 0.112E-02 0.18 0.0 T 2 -165.8021658 0.208257E-05 0.111E-02 0.18 1.0 T 3 -165.8021676 -0.182299E-05 0.995E-03 0.18 1.0 T 4 -165.8021669 0.700875E-06 0.577E-03 0.18 1.8 T 5 -165.8021686 -0.173681E-05 0.918E-04 0.18 11.1 T 6 -165.8021686 -0.157636E-07 0.346E-04 0.18 29.5 T 7 -165.8021686 -0.102230E-08 0.151E-04 0.18 67.6 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.031 sec * total energy : -163.9030172 Eh change -0.7740695E-05 Eh gradient norm : 0.0008756 Eh/α predicted -0.3169037E-05 ( -59.06%) displ. norm : 0.1133589 α lambda -0.8833728E-05 maximum displ.: 0.0639729 α in ANC's #2, #1, #9, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -165.8017350 -0.165802E+03 0.150E-02 0.18 0.0 T 2 -165.8017308 0.421957E-05 0.182E-02 0.18 1.0 T 3 -165.8017360 -0.521344E-05 0.101E-02 0.18 1.0 T 4 -165.8017345 0.152466E-05 0.814E-03 0.18 1.3 T 5 -165.8017364 -0.196376E-05 0.133E-03 0.18 7.7 T 6 -165.8017365 -0.351668E-07 0.448E-04 0.18 22.8 T 7 -165.8017365 -0.296777E-08 0.213E-04 0.18 47.8 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.031 sec * total energy : -163.9030270 Eh change -0.9797307E-05 Eh gradient norm : 0.0004927 Eh/α predicted -0.4442956E-05 ( -54.65%) displ. norm : 0.1106547 α lambda -0.6497166E-05 maximum displ.: 0.0636510 α in ANC's #2, #1, #13, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -165.8015276 -0.165802E+03 0.141E-02 0.18 0.0 T 2 -165.8015251 0.247730E-05 0.128E-02 0.18 1.0 T 3 -165.8015263 -0.118956E-05 0.131E-02 0.18 1.0 T 4 -165.8015264 -0.387788E-07 0.693E-03 0.18 1.5 T 5 -165.8015286 -0.226091E-05 0.113E-03 0.18 9.0 T 6 -165.8015286 -0.264942E-07 0.393E-04 0.18 26.0 T 7 -165.8015286 -0.960597E-09 0.276E-04 0.18 37.0 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.031 sec * total energy : -163.9030342 Eh change -0.7199084E-05 Eh gradient norm : 0.0008587 Eh/α predicted -0.3269262E-05 ( -54.59%) displ. norm : 0.1011760 α lambda -0.5738717E-05 maximum displ.: 0.0588211 α in ANC's #2, #1, #13, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -165.8016075 -0.165802E+03 0.142E-02 0.18 0.0 T 2 -165.8016065 0.975264E-06 0.148E-02 0.18 1.0 T 3 -165.8016077 -0.123636E-05 0.802E-03 0.18 1.3 T 4 -165.8016078 -0.258092E-07 0.440E-03 0.18 2.3 T 5 -165.8016080 -0.257609E-06 0.902E-04 0.18 11.3 T 6 -165.8016080 -0.166541E-07 0.346E-04 0.18 29.5 T SCC iter. ... 0 min, 0.050 sec gradient ... 0 min, 0.031 sec * total energy : -163.9030407 Eh change -0.6480203E-05 Eh gradient norm : 0.0008645 Eh/α predicted -0.2883034E-05 ( -55.51%) displ. norm : 0.1060977 α lambda -0.6196903E-05 maximum displ.: 0.0625335 α in ANC's #2, #1, #8, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -165.8019153 -0.165802E+03 0.139E-02 0.18 0.0 T 2 -165.8019143 0.104634E-05 0.106E-02 0.18 1.0 T 3 -165.8019132 0.106640E-05 0.114E-02 0.18 1.0 T 4 -165.8019157 -0.255229E-05 0.670E-03 0.18 1.5 T 5 -165.8019160 -0.270796E-06 0.812E-04 0.18 12.6 T 6 -165.8019160 -0.182070E-07 0.520E-04 0.18 19.6 T SCC iter. ... 0 min, 0.050 sec gradient ... 0 min, 0.031 sec * total energy : -163.9030477 Eh change -0.7065951E-05 Eh gradient norm : 0.0005658 Eh/α predicted -0.3116187E-05 ( -55.90%) displ. norm : 0.1052474 α lambda -0.5717879E-05 maximum displ.: 0.0642340 α in ANC's #2, #1, #8, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -165.8021136 -0.165802E+03 0.140E-02 0.18 0.0 T 2 -165.8021117 0.190481E-05 0.123E-02 0.18 1.0 T 3 -165.8021128 -0.108839E-05 0.117E-02 0.18 1.0 T 4 -165.8021142 -0.136963E-05 0.760E-03 0.18 1.3 T 5 -165.8021146 -0.437544E-06 0.107E-03 0.18 9.5 T 6 -165.8021147 -0.226272E-07 0.492E-04 0.18 20.7 T 7 -165.8021147 -0.226507E-08 0.243E-04 0.18 42.0 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.031 sec * total energy : -163.9030545 Eh change -0.6742753E-05 Eh gradient norm : 0.0003810 Eh/α predicted -0.2873849E-05 ( -57.38%) displ. norm : 0.1001062 α lambda -0.5124966E-05 maximum displ.: 0.0627627 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -165.8022428 -0.165802E+03 0.130E-02 0.18 0.0 T 2 -165.8022407 0.204565E-05 0.118E-02 0.18 1.0 T 3 -165.8022420 -0.129929E-05 0.118E-02 0.18 1.0 T 4 -165.8022429 -0.857072E-06 0.649E-03 0.18 1.6 T 5 -165.8022437 -0.821843E-06 0.115E-03 0.18 8.9 T 6 -165.8022437 -0.194035E-07 0.418E-04 0.18 24.4 T 7 -165.8022437 -0.977423E-09 0.221E-04 0.18 46.2 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.031 sec * total energy : -163.9030605 Eh change -0.6039870E-05 Eh gradient norm : 0.0004487 Eh/α predicted -0.2575519E-05 ( -57.36%) displ. norm : 0.0906289 α lambda -0.4274873E-05 maximum displ.: 0.0577428 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -165.8022659 -0.165802E+03 0.106E-02 0.18 0.0 T 2 -165.8022653 0.563975E-06 0.787E-03 0.18 1.3 T 3 -165.8022640 0.130104E-05 0.111E-02 0.18 1.0 T 4 -165.8022658 -0.171769E-05 0.486E-03 0.18 2.1 T 5 -165.8022662 -0.487739E-06 0.764E-04 0.18 13.4 T 6 -165.8022663 -0.102125E-07 0.318E-04 0.18 32.1 T SCC iter. ... 0 min, 0.050 sec gradient ... 0 min, 0.031 sec * total energy : -163.9030655 Eh change -0.5027398E-05 Eh gradient norm : 0.0005372 Eh/α predicted -0.2146045E-05 ( -57.31%) displ. norm : 0.0841377 α lambda -0.3767810E-05 maximum displ.: 0.0541705 α in ANC's #2, #1, #17, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -165.8021945 -0.165802E+03 0.996E-03 0.18 0.0 T 2 -165.8021945 0.963776E-07 0.809E-03 0.18 1.3 T 3 -165.8021945 -0.874238E-07 0.616E-03 0.18 1.7 T 4 -165.8021946 -0.517061E-07 0.411E-03 0.18 2.5 T 5 -165.8021947 -0.986110E-07 0.461E-04 0.18 22.1 T 6 -165.8021947 -0.414340E-08 0.223E-04 0.18 45.7 T SCC iter. ... 0 min, 0.050 sec gradient ... 0 min, 0.031 sec * total energy : -163.9030699 Eh change -0.4363445E-05 Eh gradient norm : 0.0005001 Eh/α predicted -0.1894547E-05 ( -56.58%) displ. norm : 0.0800511 α lambda -0.3463573E-05 maximum displ.: 0.0522484 α in ANC's #2, #1, #7, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 36 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0268622 Eh -16.8563 kcal/mol total RMSD : 0.5758586 a0 0.3047 Å total power (kW/mol): -1.9590785 (step) -17.2739 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 4.083 sec optimizer setup ... 0 min, 0.001 sec ( 0.026%) model hessian ... 0 min, 0.179 sec ( 4.393%) ANC generation ... 0 min, 0.013 sec ( 0.323%) coordinate transformation ... 0 min, 0.002 sec ( 0.056%) single point calculation ... 0 min, 3.858 sec ( 94.491%) optimization log ... 0 min, 0.013 sec ( 0.309%) hessian update ... 0 min, 0.002 sec ( 0.041%) rational function ... 0 min, 0.008 sec ( 0.184%) ================ final structure: ================ 96 xtb: 6.5.1 (b24c23e) N -1.77960674514704 0.88772213992348 5.40165717590937 Mo -3.11247344911406 2.16185438136702 5.98827424329369 N -4.35257414358230 0.96182568606431 6.80276927375875 C -4.09282995276714 0.16543302318011 7.98060051554110 C -2.57902140644344 0.09631690158797 8.14280568484785 N -2.00723449427709 1.41051463784813 7.77093067267688 C -0.58614131633165 1.24426652878849 7.42719971995231 C -0.54419171872423 0.54968383691960 6.07140599267373 C -2.12989805194856 2.32549456736928 8.92051626289984 C -2.09046688000709 3.73637558553470 8.36149967464810 N -2.89185703032958 3.68307542144819 7.15552153472731 H 0.32434801858277 0.88644352663959 5.48721451367612 H -0.44946782158050 -0.54117470481638 6.17994561813748 H -0.13002119283737 2.23437101735456 7.35780365120104 H -0.06485305540308 0.66511690426030 8.19733683922711 H -2.51201474103064 4.43827063246493 9.08935411242983 H -1.06421838845580 4.06759123570798 8.14109153659417 H -3.10897703309181 2.17519422598114 9.38016403056679 H -1.34420292511854 2.13568204725868 9.65892377742640 H -4.50486012553675 -0.84756761324273 7.87175144379457 H -4.56910328384664 0.62671163481255 8.85873027052222 H -2.18919320845038 -0.66900687865310 7.46943057345014 H -2.29608231022665 -0.16172428647403 9.16843618629537 C -4.24033734060795 -1.62642710154457 -2.65168764638802 C -4.93266418709904 -0.61222566949731 -1.78570503057424 O -5.91172969350101 -0.00241460382041 -2.19842333156506 C -4.41047768029265 -0.35397763816302 -0.43196781885997 C -5.06557848332932 0.63243404322156 0.31334506399440 C -4.68482710277500 0.99524053954653 1.58882329716281 O -5.37600754741303 1.96312514808793 2.21814639832136 C -3.56473232155352 0.34616002620944 2.19431997328858 C -3.12634233833284 0.70110776662744 3.48922886176385 O -3.71387242315196 1.60729956038914 4.19869218989456 C -1.91876141356170 0.13836026214497 4.17413892605547 C -2.91381816329121 -0.66034192412087 1.44176648751831 C -3.30875851121202 -1.01309055737190 0.17083991904300 O -2.64695316284549 -1.98768945327894 -0.49908394841251 C -9.04243164652456 9.27809990261473 4.43955152303807 C -8.81080213224287 7.91239687679743 3.85586163930183 O -9.54282235220327 7.50126345805470 2.94153584021573 C -7.71672262343367 7.10505442102116 4.37048816655936 C -6.84802564002081 7.56400327694685 5.37664328197542 C -5.81316566311849 6.80167419035581 5.86325633864341 O -4.98214683485724 7.26884175281332 6.82845554745554 C -5.59387865502618 5.48892884573006 5.35270230441258 C -4.60033533252760 4.61315073024749 5.85282421860925 O -4.47607176751221 3.42014677589875 5.40004019950947 C -3.62187484156517 4.91076693592980 6.94153799831507 C -6.45618153606462 5.03335220747683 4.33229966679594 C -7.49539620310244 5.79962009734147 3.85090919317883 O -8.28986419630990 5.27330602627647 2.90068056300904 C -12.04526629413714 4.81612040531845 4.87515598085416 C -10.79388752049886 5.42631045363724 5.45289079134770 O -10.71029286401904 6.62611198271353 5.64118907536497 C -9.66990159871744 4.53707981081958 5.85136979615475 C -8.86215430108333 5.03073899837838 6.87127077558426 C -7.76572377821000 4.33742002262792 7.36222343786893 O -7.04590194730018 4.89867037257322 8.34282465620547 C -7.44375362028673 3.07856941996379 6.79649734756598 C -6.22101907457287 2.40653547691181 7.21968115897677 O -5.50238578881753 2.85891284150770 8.11208917464484 C -5.75677769432650 1.13248608108417 6.52451293025689 C -8.26182753828969 2.58036436068392 5.78012135770998 C -9.35521190854469 3.28080305414012 5.29272733134946 O -10.02387157360595 2.69502448060503 4.27739952333537 H -3.19510728445181 -1.35818736667214 -2.78399892526503 H -4.73674394169173 -1.66731905131588 -3.61866431712835 H -4.27452087830942 -2.60534703624604 -2.17971432885440 H -5.90781424829987 1.13224448548627 -0.14092519508306 H -4.97052063564105 2.10623336857771 3.10278370071368 H -2.06273373237788 -0.93116335717069 4.40200998600086 H -1.02491809726752 0.22366143901726 3.53654421415090 H -2.07551049385762 -1.17772717488938 1.88352009257693 H -1.93624073800107 -2.34222534675786 0.05407461193797 H -9.31796887546171 9.17944825375653 5.48728325047057 H -8.15050838679837 9.89410739007494 4.35534898268617 H -9.86120466584789 9.75302191001405 3.90447078892823 H -7.00208482810194 8.54868271883558 5.79042338528843 H -5.27890406584201 8.14263210886059 7.11939220809693 H -2.96845055669240 5.75266709104965 6.66169545440905 H -4.15012768000852 5.22016441051263 7.85453197329627 H -6.31357747866513 4.04787940272489 3.91891309650245 H -8.94044416766999 5.98257027372609 2.65680586944245 H -11.98804873870074 4.82942949476473 3.78532417166120 H -12.21530864269030 3.80458954682179 5.23365919464002 H -12.88963395240696 5.44785796486358 5.14710316333715 H -9.09938480447861 5.99321703197023 7.29768228806809 H -6.30423416323623 4.27660338974064 8.55248235297284 H -5.90669467130924 1.21683632047882 5.44396886414072 H -6.35535311686325 0.29095691264936 6.89805884770451 H -8.06114317443000 1.62748476079236 5.31978665176158 H -10.64233068162786 3.30585035559704 3.85950292935067 N -1.84748745402639 3.65504535301729 4.45966272125259 H -1.46097429852293 3.14212981047293 3.66670696580935 H -1.09052691004852 4.21873665598394 4.84586749086732 H -2.53574508514866 4.30311477512315 4.07229904655271 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9350 N1-C8=1.4454 N1-C34=1.4449 Mo2-N1=1.9350 Mo2-N3=1.9082 Mo2-N6=2.2280 Mo2-N11=1.9301 Mo2-O33=1.9677 Mo2-C46=2.8707 Mo2-O47=1.9465 Mo2-N93=2.4832 N3-Mo2=1.9082 N3-C4=1.4453 N3-C62=1.4416 C4-N3=1.4453 C4-C5=1.5240 C4-H20=1.0990 C4-H21=1.1003 C5-C4=1.5240 C5-N6=1.4807 C5-H22=1.0914 C5-H23=1.0948 N6-Mo2=2.2280 N6-C5=1.4807 N6-C7=1.4715 N6-C9=1.4744 C7-N6=1.4715 C7-C8=1.5239 C7-H14=1.0923 C7-H15=1.0956 C8-N1=1.4454 C8-C7=1.5239 C8-H12=1.0996 C8-H13=1.1003 C9-N6=1.4744 C9-C10=1.5181 C9-H18=1.0920 C9-H19=1.0948 C10-C9=1.5181 C10-N11=1.4489 C10-H16=1.0955 C10-H17=1.1007 N11-Mo2=1.9301 N11-C10=1.4489 N11-C48=1.4443 H12-C8=1.0996 H13-C8=1.1003 H14-C7=1.0923 H15-C7=1.0956 H16-C10=1.0955 H17-C10=1.1007 H18-C9=1.0920 H19-C9=1.0948 H20-C4=1.0990 H21-C4=1.1003 H22-C5=1.0914 H23-C5=1.0948 C24-C25=1.5026 C24-H66=1.0872 C24-H67=1.0877 C24-H68=1.0873 C25-C24=1.5026 C25-O26=1.2251 C25-C27=1.4738 O26-C25=1.2251 C27-C25=1.4738 C27-C28=1.3992 C27-C36=1.4183 C28-C27=1.3992 C28-C29=1.3797 C28-H69=1.0796 C29-C28=1.3797 C29-O30=1.3456 C29-C31=1.4292 O30-C29=1.3456 O30-H70=0.9836 C31-C29=1.4292 C31-C32=1.4124 C31-C35=1.4153 C32-C31=1.4124 C32-O33=1.2922 C32-C34=1.4980 O33-Mo2=1.9677 O33-C32=1.2922 C34-N1=1.4449 C34-C32=1.4980 C34-H71=1.1030 C34-H72=1.1013 C35-C31=1.4153 C35-C36=1.3768 C35-H73=1.0796 C36-C27=1.4183 C36-C35=1.3768 C36-O37=1.3552 O37-C36=1.3552 O37-H74=0.9679 C38-C39=1.5032 C38-H75=1.0878 C38-H76=1.0872 C38-H77=1.0873 C39-C38=1.5032 C39-O40=1.2413 C39-C41=1.4538 O40-C39=1.2413 C41-C39=1.4538 C41-C42=1.4063 C41-C50=1.4224 C42-C41=1.4063 C42-C43=1.3744 C42-H78=1.0791 C43-C42=1.3744 C43-O44=1.3566 C43-C45=1.4255 O44-C43=1.3566 O44-H79=0.9676 C45-C43=1.4255 C45-C46=1.4157 C45-C49=1.4115 C46-Mo2=2.8707 C46-C45=1.4157 C46-O47=1.2821 C46-C48=1.4937 O47-Mo2=1.9465 O47-C46=1.2821 C48-N11=1.4443 C48-C46=1.4937 C48-H80=1.1018 C48-H81=1.0992 C49-C45=1.4115 C49-C50=1.3780 C49-H82=1.0781 C50-C41=1.4224 C50-C49=1.3780 C50-O51=1.3458 O51-C50=1.3458 O51-H83=0.9929 C52-C53=1.5073 C52-H84=1.0914 C52-H85=1.0866 C52-H86=1.0890 C53-C52=1.5073 C53-O54=1.2174 C53-C55=1.4876 O54-C53=1.2174 C55-C53=1.4876 C55-C56=1.3915 C55-C64=1.4104 C56-C55=1.3915 C56-C57=1.3870 C56-H87=1.0791 C57-C56=1.3870 C57-O58=1.3397 C57-C59=1.4172 O58-C57=1.3397 O58-H88=0.9905 C59-C57=1.4172 C59-C60=1.4580 C59-C63=1.3966 C60-C59=1.4580 C60-O61=1.2319 C60-C62=1.5238 O61-C60=1.2319 C62-N3=1.4416 C62-C60=1.5238 C62-H89=1.0942 C62-H90=1.0982 C63-C59=1.3966 C63-C64=1.3870 C63-H91=1.0771 C64-C55=1.4104 C64-C63=1.3870 C64-O65=1.3495 O65-C64=1.3495 O65-H92=0.9645 H66-C24=1.0872 H67-C24=1.0877 H68-C24=1.0873 H69-C28=1.0796 H70-O30=0.9836 H71-C34=1.1030 H72-C34=1.1013 H73-C35=1.0796 H74-O37=0.9679 H75-C38=1.0878 H76-C38=1.0872 H77-C38=1.0873 H78-C42=1.0791 H79-O44=0.9676 H80-C48=1.1018 H81-C48=1.0992 H82-C49=1.0781 H83-O51=0.9929 H84-C52=1.0914 H85-C52=1.0866 H86-C52=1.0890 H87-C56=1.0791 H88-O58=0.9905 H89-C62=1.0942 H90-C62=1.0982 H91-C63=1.0771 H92-O65=0.9645 N93-Mo2=2.4832 N93-H94=1.0204 N93-H95=1.0198 N93-H96=1.0216 H94-N93=1.0204 H95-N93=1.0198 H96-N93=1.0216 C H Rav=1.0915 sigma=0.0077 Rmin=1.0771 Rmax=1.1030 33 C C Rav=1.4401 sigma=0.0503 Rmin=1.3744 Rmax=1.5240 33 N H Rav=1.0206 sigma=0.0008 Rmin=1.0198 Rmax=1.0216 3 N C Rav=1.4552 sigma=0.0146 Rmin=1.4416 Rmax=1.4807 9 O H Rav=0.9778 sigma=0.0116 Rmin=0.9645 Rmax=0.9929 6 O C Rav=1.2985 sigma=0.0543 Rmin=1.2174 Rmax=1.3566 12 Mo C Rav=2.8707 sigma=0.0000 Rmin=2.8707 Rmax=2.8707 1 Mo N Rav=2.0969 sigma=0.2263 Rmin=1.9082 Rmax=2.4832 5 Mo O Rav=1.9571 sigma=0.0106 Rmin=1.9465 Rmax=1.9677 2 selected bond angles (degree) -------------------- C8-N1-Mo2=127.03 C34-N1-Mo2=122.19 C34-N1-C8=110.77 N3-Mo2-N1= 99.38 N6-Mo2-N1= 71.26 N6-Mo2-N3= 76.63 N11-Mo2-N1=128.58 N11-Mo2-N3=108.17 N11-Mo2-N6= 74.05 O33-Mo2-N1= 75.48 O33-Mo2-N3= 90.71 O33-Mo2-N6=141.65 O33-Mo2-N11=143.81 C46-Mo2-N1=154.82 C46-Mo2-N3=102.73 C46-Mo2-N6=125.65 C46-Mo2-N11= 54.18 C46-Mo2-O33= 92.25 O47-Mo2-N1=144.75 O47-Mo2-N3= 94.60 O47-Mo2-N6=143.84 O47-Mo2-N11= 75.72 O47-Mo2-O33= 72.13 O47-Mo2-C46= 21.67 N93-Mo2-N1= 81.86 N93-Mo2-N3=166.40 N93-Mo2-N6=116.27 N93-Mo2-N11= 80.80 N93-Mo2-O33= 76.43 N93-Mo2-C46= 73.83 N93-Mo2-O47= 77.42 C4-N3-Mo2=125.28 C62-N3-Mo2=118.44 C62-N3-C4=113.43 C5-C4-N3=106.87 H20-C4-N3=111.09 H20-C4-C5=109.95 H21-C4-N3=109.97 H21-C4-C5=111.35 H21-C4-H20=107.65 N6-C5-C4=108.46 H22-C5-C4=108.72 H22-C5-N6=109.24 H23-C5-C4=111.54 H23-C5-N6=110.16 H23-C5-H22=108.69 C5-N6-Mo2=107.98 C7-N6-Mo2=109.29 C7-N6-C5=109.35 C9-N6-Mo2=111.92 C9-N6-C5=108.84 C9-N6-C7=109.43 C8-C7-N6=106.61 H14-C7-N6=108.40 H14-C7-C8=110.19 H15-C7-N6=110.80 H15-C7-C8=111.80 H15-C7-H14=108.97 C7-C8-N1=106.39 H12-C8-N1=110.94 H12-C8-C7=110.78 H13-C8-N1=110.56 H13-C8-C7=111.50 H13-C8-H12=106.74 C10-C9-N6=106.71 H18-C9-N6=108.50 H18-C9-C10=107.83 H19-C9-N6=111.01 H19-C9-C10=113.01 H19-C9-H18=109.61 N11-C10-C9=104.95 H16-C10-C9=109.93 H16-C10-N11=111.33 H17-C10-C9=112.19 H17-C10-N11=111.11 H17-C10-H16=107.40 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=261.79 N3-Mo2-N1-C34= 82.23 N6-Mo2-N1-C8=334.12 N6-Mo2-N1-C34=154.56 N11-Mo2-N1-C8= 24.20 N11-Mo2-N1-C34=204.64 O33-Mo2-N1-C8=173.50 O33-Mo2-N1-C34=353.94 C46-Mo2-N1-C8=110.60 C46-Mo2-N1-C34=291.04 O47-Mo2-N1-C8=149.79 O47-Mo2-N1-C34=330.23 N93-Mo2-N1-C8= 95.50 N93-Mo2-N1-C34=275.94 C4-N3-Mo2-N1= 65.53 C4-N3-Mo2-N6=357.48 C4-N3-Mo2-N11=289.52 C4-N3-Mo2-O33=140.92 C4-N3-Mo2-C46=233.39 C4-N3-Mo2-O47=213.05 C4-N3-Mo2-N93=159.68 C62-N3-Mo2-N1=225.07 C62-N3-Mo2-N6=157.02 C62-N3-Mo2-N11= 89.06 C62-N3-Mo2-O33=300.46 C62-N3-Mo2-C46= 32.93 C62-N3-Mo2-O47= 12.59 C62-N3-Mo2-N93=319.22 C5-C4-N3-Mo2=341.12 C5-C4-N3-C62=180.69 H20-C4-N3-Mo2=221.18 H20-C4-N3-C62= 60.76 H21-C4-N3-Mo2=102.11 H21-C4-N3-C62=301.69 N6-C5-C4-N3= 37.91 N6-C5-C4-H20=158.57 N6-C5-C4-H21=277.79 H22-C5-C4-N3=279.23 H22-C5-C4-H20= 39.90 H22-C5-C4-H21=159.11 H23-C5-C4-N3=159.40 H23-C5-C4-H20=280.06 H23-C5-C4-H21= 39.28 C5-N6-Mo2-N1=279.14 C5-N6-Mo2-N3= 24.06 C5-N6-Mo2-N11=137.72 C5-N6-Mo2-O33=310.32 C5-N6-Mo2-C46=120.28 C5-N6-Mo2-O47=103.38 C5-N6-Mo2-N93=208.66 C7-N6-Mo2-N1= 38.00 C7-N6-Mo2-N3=142.92 C7-N6-Mo2-N11=256.58 C7-N6-Mo2-O33= 69.18 C7-N6-Mo2-C46=239.13 C7-N6-Mo2-O47=222.24 C7-N6-Mo2-N93=327.52 C9-N6-Mo2-N1=159.38 C9-N6-Mo2-N3=264.30 C9-N6-Mo2-N11= 17.95 C9-N6-Mo2-O33=190.55 C9-N6-Mo2-C46= 0.51 C9-N6-Mo2-O47=343.62 C9-N6-Mo2-N93= 88.89 Mo2-N6-C5-C4=319.98 Mo2-N6-C5-H22= 78.33 Mo2-N6-C5-H23=197.65 C7-N6-C5-C4=201.16 C7-N6-C5-H22=319.51 C7-N6-C5-H23= 78.83 C9-N6-C5-C4= 81.67 C9-N6-C5-H22=200.02 C9-N6-C5-H23=319.34 C8-C7-N6-Mo2=314.94 C8-C7-N6-C5= 72.94 C8-C7-N6-C9=192.07 H14-C7-N6-Mo2= 73.55 H14-C7-N6-C5=191.55 H14-C7-N6-C9=310.68 H15-C7-N6-Mo2=193.08 H15-C7-N6-C5=311.08 H15-C7-N6-C9= 70.21 C7-C8-N1-Mo2= 7.82 C7-C8-N1-C34=187.42 H12-C8-N1-Mo2=247.25 H12-C8-N1-C34= 66.86 H13-C8-N1-Mo2=129.03 H13-C8-N1-C34=308.64 N1-C8-C7-N6= 26.28 N1-C8-C7-H14=268.85 N1-C8-C7-H15=147.50 H12-C8-C7-N6=146.94 H12-C8-C7-H14= 29.51 H12-C8-C7-H15=268.17 H13-C8-C7-N6=265.67 H13-C8-C7-H14=148.24 H13-C8-C7-H15= 26.89 C10-C9-N6-Mo2=322.24 C10-C9-N6-C5=202.98 C10-C9-N6-C7= 83.53 H18-C9-N6-Mo2= 78.19 H18-C9-N6-C5=318.92 H18-C9-N6-C7=199.48 H19-C9-N6-Mo2=198.71 H19-C9-N6-C5= 79.44 H19-C9-N6-C7=320.00 N11-C10-C9-N6= 40.85 N11-C10-C9-H18=284.46 N11-C10-C9-H19=163.14 H16-C10-C9-N6=160.67 H16-C10-C9-H18= 44.27 H16-C10-C9-H19=282.96 H17-C10-C9-N6=280.10 H17-C10-C9-H18=163.70 H17-C10-C9-H19= 42.39 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 264 : : # atomic orbitals 263 : : # shells 151 : : # electrons 288 : : 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 -165.8021947 -0.165802E+03 0.133E-04 0.18 0.0 T 2 -165.8021947 0.811042E-09 0.285E-04 0.18 35.8 T 3 -165.8021947 -0.128512E-08 0.532E-05 0.18 191.7 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7632704 -20.7696 ... ... ... ... 139 2.0000 -0.3991906 -10.8625 140 2.0000 -0.3985687 -10.8456 141 2.0000 -0.3977454 -10.8232 142 2.0000 -0.3963077 -10.7841 143 2.0000 -0.3787134 -10.3053 144 1.0000 -0.3550073 -9.6602 145 0.9710 -0.3295283 -8.9669 (HOMO) 146 0.0290 -0.3228573 -8.7854 (LUMO) 147 0.0000 -0.3144744 -8.5573 148 -0.2758339 -7.5058 149 -0.2749104 -7.4807 150 -0.2668729 -7.2620 ... ... ... 263 1.8366910 49.9789 ------------------------------------------------------------- HL-Gap 0.0066710 Eh 0.1815 eV Fermi-level -0.3465266 Eh -9.4295 eV transition dipole moment (au) for excitation: 144 145 X Y Z -1.1780 2.9628 1.7417 total (au/Debye): 3.633 9.235 dE (eV) : 0.693 oscillator strength : 0.31708E+00 SCC (total) 0 d, 0 h, 0 min, 0.102 sec SCC setup ... 0 min, 0.002 sec ( 1.581%) Dispersion ... 0 min, 0.001 sec ( 1.407%) classical contributions ... 0 min, 0.000 sec ( 0.123%) integral evaluation ... 0 min, 0.007 sec ( 7.314%) iterations ... 0 min, 0.026 sec ( 25.767%) molecular gradient ... 0 min, 0.031 sec ( 30.850%) printout ... 0 min, 0.033 sec ( 32.931%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -163.903069898209 Eh :: :: total w/o Gsasa/hb -163.864378095784 Eh :: :: gradient norm 0.000499277358 Eh/a0 :: :: HOMO-LUMO gap 0.181527028456 eV :: ::.................................................:: :: SCC energy -165.802194693160 Eh :: :: -> isotropic ES 0.422117541475 Eh :: :: -> anisotropic ES -0.005206345959 Eh :: :: -> anisotropic XC 0.039216613099 Eh :: :: -> dispersion -0.146743518334 Eh :: :: -> Gsolv -0.120392107719 Eh :: :: -> Gelec -0.081700305294 Eh :: :: -> Gsasa -0.043215682297 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.893490878762 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00050 estimated CPU time 45.44 min estimated wall time 3.79 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 -0.00 0.00 eigval : -20.97 9.51 13.45 18.24 27.37 30.77 eigval : 32.46 35.79 45.65 50.94 55.68 62.10 eigval : 64.88 69.27 73.12 81.89 93.48 96.36 eigval : 98.90 106.43 116.25 129.58 130.45 139.40 eigval : 151.35 156.14 158.69 160.54 165.25 170.35 eigval : 176.23 180.96 184.89 191.69 193.96 200.87 eigval : 203.32 215.81 221.06 224.31 234.62 242.08 eigval : 247.62 250.59 255.98 259.33 289.96 293.77 eigval : 303.95 314.89 322.46 329.80 333.91 341.68 eigval : 346.65 355.02 362.07 362.63 367.59 371.28 eigval : 373.62 376.90 383.17 387.12 391.60 393.70 eigval : 397.66 403.83 404.74 408.80 419.51 437.51 eigval : 447.95 453.53 454.89 456.27 458.81 466.95 eigval : 469.71 474.05 480.07 481.14 485.03 492.00 eigval : 493.30 496.79 503.65 504.40 532.57 537.83 eigval : 541.74 546.95 558.05 570.37 582.51 596.42 eigval : 598.09 618.78 621.67 624.08 635.12 639.45 eigval : 643.59 647.74 658.40 668.18 674.93 678.49 eigval : 684.18 693.87 707.66 714.25 720.15 765.70 eigval : 770.87 775.03 777.58 800.40 801.43 830.92 eigval : 837.19 843.46 846.46 848.69 855.78 868.42 eigval : 871.72 875.14 882.46 915.49 924.17 928.45 eigval : 956.19 964.12 972.73 976.77 977.93 983.50 eigval : 984.86 995.58 998.55 1004.40 1006.68 1009.79 eigval : 1041.57 1049.11 1053.00 1058.42 1062.16 1072.31 eigval : 1083.10 1089.31 1100.39 1107.35 1112.81 1115.88 eigval : 1116.51 1124.13 1131.71 1133.67 1133.97 1139.04 eigval : 1146.33 1152.06 1158.79 1163.79 1174.69 1178.81 eigval : 1182.67 1184.45 1188.81 1192.71 1199.35 1204.87 eigval : 1211.20 1212.21 1216.58 1224.33 1227.77 1233.87 eigval : 1236.27 1241.90 1246.21 1248.45 1253.71 1260.74 eigval : 1266.72 1269.29 1277.78 1282.69 1311.84 1314.40 eigval : 1317.40 1320.91 1327.29 1331.02 1335.04 1338.47 eigval : 1341.36 1346.22 1350.71 1357.90 1358.52 1361.71 eigval : 1364.11 1366.47 1381.39 1408.26 1418.38 1418.62 eigval : 1425.18 1429.15 1436.04 1440.76 1442.22 1444.77 eigval : 1447.59 1448.87 1449.56 1451.58 1452.22 1455.30 eigval : 1458.54 1460.68 1465.87 1475.47 1478.69 1487.68 eigval : 1494.64 1500.38 1523.84 1525.24 1534.50 1545.25 eigval : 1557.08 1580.62 1591.04 1600.33 1637.08 1669.08 eigval : 2812.76 2828.13 2850.56 2851.29 2852.29 2856.34 eigval : 2882.66 2885.79 2889.88 2894.32 2932.24 2932.50 eigval : 2937.25 2941.33 2942.01 2944.89 2974.15 2983.15 eigval : 2987.28 2989.78 3003.08 3025.85 3026.23 3029.78 eigval : 3034.01 3037.60 3041.74 3044.11 3051.15 3088.36 eigval : 3098.64 3104.61 3107.09 3114.39 3125.49 3142.54 eigval : 3345.86 3363.96 3372.84 3467.81 3476.03 3514.27 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7632703 -20.7696 ... ... ... ... 133 2.0000 -0.4353547 -11.8466 134 2.0000 -0.4328112 -11.7774 135 2.0000 -0.4198611 -11.4250 136 2.0000 -0.4170534 -11.3486 137 2.0000 -0.4048194 -11.0157 138 2.0000 -0.4014858 -10.9250 139 2.0000 -0.3991907 -10.8625 140 2.0000 -0.3985687 -10.8456 141 2.0000 -0.3977453 -10.8232 142 2.0000 -0.3963078 -10.7841 143 2.0000 -0.3787133 -10.3053 144 1.0000 -0.3550071 -9.6602 145 0.9710 -0.3295283 -8.9669 (HOMO) 146 0.0290 -0.3228572 -8.7854 (LUMO) 147 0.0000 -0.3144743 -8.5573 148 -0.2758339 -7.5058 149 -0.2749103 -7.4807 150 -0.2668730 -7.2620 151 -0.2582611 -7.0276 152 -0.2407771 -6.5519 153 -0.2314872 -6.2991 154 -0.2312589 -6.2929 155 -0.2050426 -5.5795 156 -0.2036273 -5.5410 ... ... ... 263 1.8366914 49.9789 ------------------------------------------------------------- HL-Gap 0.0066711 Eh 0.1815 eV Fermi-level -0.3465265 Eh -9.4295 eV # Z covCN q C6AA α(0) 1 7 N 2.693 -0.259 26.723 7.678 2 42 Mo 6.595 0.708 351.224 38.546 3 7 N 2.684 -0.224 25.892 7.557 4 6 C 3.831 -0.000 20.559 6.451 5 6 C 3.827 -0.030 21.081 6.533 6 7 N 3.536 -0.106 23.311 7.171 7 6 C 3.821 -0.030 21.092 6.536 8 6 C 3.817 -0.004 20.630 6.464 9 6 C 3.809 -0.027 21.055 6.532 10 6 C 3.817 -0.002 20.609 6.461 11 7 N 2.696 -0.252 26.546 7.652 12 1 H 0.923 0.077 2.014 2.220 13 1 H 0.923 0.074 2.041 2.234 14 1 H 0.924 0.099 1.790 2.092 15 1 H 0.924 0.098 1.800 2.098 16 1 H 0.924 0.079 1.988 2.205 17 1 H 0.923 0.067 2.120 2.277 18 1 H 0.924 0.110 1.698 2.038 19 1 H 0.924 0.093 1.851 2.128 20 1 H 0.923 0.072 2.068 2.249 21 1 H 0.923 0.076 2.022 2.224 22 1 H 0.924 0.100 1.787 2.090 23 1 H 0.924 0.097 1.811 2.105 24 6 C 3.754 -0.137 23.191 6.867 25 6 C 2.821 0.233 23.116 7.878 26 8 O 0.858 -0.443 22.553 6.367 27 6 C 2.964 -0.037 28.916 8.820 28 6 C 2.923 -0.051 29.279 8.874 29 6 C 2.840 0.150 24.733 8.150 30 8 O 1.658 -0.402 20.891 6.170 31 6 C 2.962 -0.040 28.980 8.830 32 6 C 2.992 0.165 24.428 8.108 33 8 O 1.653 -0.381 20.479 6.109 34 6 C 3.852 -0.005 20.636 6.461 35 6 C 2.918 -0.092 30.306 9.028 36 6 C 2.837 0.143 24.877 8.174 37 8 O 1.659 -0.388 20.622 6.130 38 6 C 3.754 -0.134 23.141 6.859 39 6 C 2.819 0.230 23.170 7.887 40 8 O 0.858 -0.471 23.149 6.451 41 6 C 2.964 -0.054 29.350 8.886 42 6 C 2.915 -0.076 29.901 8.967 43 6 C 2.839 0.135 25.054 8.203 44 8 O 1.659 -0.384 20.535 6.117 45 6 C 2.963 -0.028 28.707 8.788 46 6 C 3.019 0.177 24.192 8.068 47 8 O 1.656 -0.367 20.225 6.071 48 6 C 3.859 -0.007 20.666 6.465 49 6 C 2.922 -0.070 29.748 8.944 50 6 C 2.841 0.150 24.747 8.153 51 8 O 1.657 -0.422 21.271 6.226 52 6 C 3.752 -0.145 23.349 6.891 53 6 C 2.822 0.239 23.003 7.859 54 8 O 0.858 -0.410 21.874 6.271 55 6 C 2.965 -0.043 29.058 8.842 56 6 C 2.928 -0.051 29.264 8.871 57 6 C 2.843 0.154 24.663 8.139 58 8 O 1.657 -0.401 20.865 6.166 59 6 C 2.965 -0.049 29.211 8.865 60 6 C 2.828 0.228 23.222 7.896 61 8 O 0.858 -0.386 21.411 6.204 62 6 C 3.908 -0.011 20.715 6.469 63 6 C 2.920 -0.057 29.407 8.893 64 6 C 2.839 0.150 24.745 8.152 65 8 O 1.661 -0.382 20.508 6.113 66 1 H 0.925 0.080 1.979 2.200 67 1 H 0.925 0.056 2.252 2.347 68 1 H 0.925 0.082 1.960 2.189 69 1 H 0.926 0.069 2.094 2.263 70 1 H 0.803 0.360 0.566 1.181 71 1 H 0.923 0.088 1.895 2.153 72 1 H 0.923 0.076 2.019 2.222 73 1 H 0.926 0.061 2.186 2.312 74 1 H 0.805 0.323 0.655 1.271 75 1 H 0.925 0.080 1.977 2.199 76 1 H 0.925 0.071 2.070 2.250 77 1 H 0.925 0.061 2.189 2.314 78 1 H 0.926 0.064 2.148 2.292 79 1 H 0.805 0.328 0.642 1.259 80 1 H 0.923 0.086 1.915 2.164 81 1 H 0.923 0.101 1.774 2.083 82 1 H 0.926 0.081 1.971 2.195 83 1 H 0.801 0.340 0.613 1.230 84 1 H 0.924 0.083 1.945 2.181 85 1 H 0.925 0.079 1.994 2.208 86 1 H 0.925 0.079 1.994 2.208 87 1 H 0.926 0.071 2.074 2.252 88 1 H 0.802 0.358 0.570 1.187 89 1 H 0.924 0.098 1.802 2.099 90 1 H 0.923 0.081 1.966 2.193 91 1 H 0.926 0.083 1.951 2.184 92 1 H 0.805 0.328 0.642 1.258 93 7 N 3.164 -0.320 28.214 7.889 94 1 H 0.860 0.201 1.103 1.645 95 1 H 0.860 0.202 1.095 1.640 96 1 H 0.860 0.201 1.101 1.643 Mol. C6AA /au·bohr⁶ : 110204.611941 Mol. C8AA /au·bohr⁸ : 2941710.205365 Mol. α(0) /au : 517.934951 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 3.294 -- 2 Mo 1.070 34 C 1.010 8 C 1.006 2 42 Mo 6.576 -- 3 N 1.088 1 N 1.070 11 N 1.067 47 O 0.672 33 O 0.652 6 N 0.534 93 N 0.356 3 7 N 3.375 -- 2 Mo 1.088 62 C 1.012 4 C 0.999 4 6 C 3.974 -- 3 N 0.999 5 C 0.992 20 H 0.953 21 H 0.942 5 6 C 3.955 -- 4 C 0.992 23 H 0.961 6 N 0.955 22 H 0.947 6 7 N 3.543 -- 7 C 0.963 9 C 0.958 5 C 0.955 2 Mo 0.534 7 6 C 3.956 -- 8 C 0.991 6 N 0.963 15 H 0.959 14 H 0.946 8 6 C 3.976 -- 1 N 1.006 7 C 0.991 13 H 0.947 12 H 0.947 9 6 C 3.951 -- 10 C 0.994 19 H 0.959 6 N 0.958 18 H 0.947 10 6 C 3.978 -- 11 N 0.999 9 C 0.994 16 H 0.956 17 H 0.942 11 7 N 3.323 -- 2 Mo 1.067 48 C 1.012 10 C 0.999 12 1 H 0.987 -- 8 C 0.947 13 1 H 0.988 -- 8 C 0.947 14 1 H 0.990 -- 7 C 0.946 15 1 H 0.989 -- 7 C 0.959 16 1 H 0.992 -- 10 C 0.956 17 1 H 0.990 -- 10 C 0.942 18 1 H 0.987 -- 9 C 0.947 19 1 H 0.990 -- 9 C 0.959 20 1 H 0.993 -- 4 C 0.953 21 1 H 0.991 -- 4 C 0.942 22 1 H 0.989 -- 5 C 0.947 23 1 H 0.990 -- 5 C 0.961 24 6 C 3.992 -- 25 C 1.016 67 H 0.984 66 H 0.956 68 H 0.954 25 6 C 3.889 -- 26 O 1.733 27 C 1.068 24 C 1.016 26 8 O 1.953 -- 25 C 1.733 27 6 C 3.873 -- 28 C 1.360 36 C 1.243 25 C 1.068 28 6 C 3.951 -- 29 C 1.412 27 C 1.360 69 H 0.961 29 6 C 3.869 -- 28 C 1.412 31 C 1.199 30 O 1.126 30 8 O 2.118 -- 29 C 1.126 70 H 0.793 31 6 C 3.959 -- 32 C 1.264 35 C 1.261 29 C 1.199 32 6 C 3.705 -- 33 O 1.270 31 C 1.264 34 C 0.986 33 8 O 2.258 -- 32 C 1.270 2 Mo 0.652 34 6 C 3.980 -- 1 N 1.010 32 C 0.986 72 H 0.934 71 H 0.920 35 6 C 3.887 -- 36 C 1.460 31 C 1.261 73 H 0.959 36 6 C 3.938 -- 35 C 1.460 27 C 1.243 37 O 1.090 37 8 O 2.131 -- 36 C 1.090 74 H 0.870 38 6 C 3.992 -- 39 C 1.016 77 H 0.984 76 H 0.961 75 H 0.956 39 6 C 3.861 -- 40 O 1.637 41 C 1.125 38 C 1.016 40 8 O 1.957 -- 39 C 1.637 41 6 C 3.883 -- 42 C 1.312 50 C 1.235 39 C 1.125 42 6 C 3.949 -- 43 C 1.462 41 C 1.312 78 H 0.957 43 6 C 3.887 -- 42 C 1.462 45 C 1.200 44 O 1.090 44 8 O 2.115 -- 43 C 1.090 79 H 0.869 45 6 C 3.951 -- 49 C 1.282 46 C 1.240 43 C 1.200 46 6 C 3.723 -- 47 O 1.308 45 C 1.240 48 C 0.992 47 8 O 2.256 -- 46 C 1.308 2 Mo 0.672 48 6 C 3.976 -- 11 N 1.012 46 C 0.992 80 H 0.919 81 H 0.918 49 6 C 3.889 -- 50 C 1.428 45 C 1.282 82 H 0.955 50 6 C 3.933 -- 49 C 1.428 41 C 1.235 51 O 1.124 51 8 O 2.125 -- 50 C 1.124 83 H 0.788 52 6 C 3.991 -- 53 C 1.010 85 H 0.973 86 H 0.969 84 H 0.940 53 6 C 3.909 -- 54 O 1.787 55 C 1.031 52 C 1.010 54 8 O 2.023 -- 53 C 1.787 55 6 C 3.975 -- 56 C 1.399 64 C 1.279 53 C 1.031 56 6 C 3.981 -- 55 C 1.399 57 C 1.367 87 H 0.962 63 C 0.104 57 6 C 3.947 -- 56 C 1.367 59 C 1.259 58 O 1.144 58 8 O 2.147 -- 57 C 1.144 88 H 0.782 59 6 C 3.977 -- 63 C 1.356 57 C 1.259 60 C 1.103 60 6 C 3.904 -- 61 O 1.677 59 C 1.103 62 C 0.960 61 8 O 2.090 -- 60 C 1.677 62 6 C 3.985 -- 3 N 1.012 60 C 0.960 90 H 0.933 89 H 0.916 63 6 C 3.976 -- 64 C 1.399 59 C 1.356 91 H 0.958 56 C 0.104 64 6 C 3.945 -- 63 C 1.399 55 C 1.279 65 O 1.105 65 8 O 2.142 -- 64 C 1.105 92 H 0.857 66 1 H 0.992 -- 24 C 0.956 67 1 H 0.996 -- 24 C 0.984 68 1 H 0.991 -- 24 C 0.954 69 1 H 0.994 -- 28 C 0.961 70 1 H 0.869 -- 30 O 0.793 71 1 H 0.978 -- 34 C 0.920 72 1 H 0.984 -- 34 C 0.934 73 1 H 0.996 -- 35 C 0.959 74 1 H 0.895 -- 37 O 0.870 75 1 H 0.990 -- 38 C 0.956 76 1 H 0.992 -- 38 C 0.961 77 1 H 0.996 -- 38 C 0.984 78 1 H 0.995 -- 42 C 0.957 79 1 H 0.892 -- 44 O 0.869 80 1 H 0.980 -- 48 C 0.919 81 1 H 0.977 -- 48 C 0.918 82 1 H 0.992 -- 49 C 0.955 83 1 H 0.884 -- 51 O 0.788 84 1 H 0.992 -- 52 C 0.940 85 1 H 0.994 -- 52 C 0.973 86 1 H 0.993 -- 52 C 0.969 87 1 H 0.994 -- 56 C 0.962 88 1 H 0.871 -- 58 O 0.782 89 1 H 0.988 -- 62 C 0.916 90 1 H 0.989 -- 62 C 0.933 91 1 H 0.993 -- 63 C 0.958 92 1 H 0.892 -- 65 O 0.857 93 7 N 3.292 -- 95 H 0.943 94 H 0.941 96 H 0.936 2 Mo 0.356 94 1 H 0.959 -- 93 N 0.941 95 1 H 0.958 -- 93 N 0.943 96 1 H 0.959 -- 93 N 0.936 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -0.121 2.227 16.238 full: -0.280 2.836 15.840 40.908 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -151.939 31.914 -57.745 -98.664 82.344 209.684 q+dip: -142.579 15.182 -40.532 -102.087 85.636 183.111 full: -142.413 18.973 -41.852 -105.791 83.321 184.265 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 832.7061675 center of mass at/Å : -5.2423104 2.9336880 4.8231018 moments of inertia/u·Å² : 0.8311952E+04 0.1201048E+05 0.1704705E+05 rotational constants/cm⁻¹ : 0.2028120E-02 0.1403577E-02 0.9888885E-03 * 93 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9349591 2 42 Mo 3 7 N 1.9082247 3 7 N 4 6 C 1.4453356 4 6 C 5 6 C 1.5240421 5 6 C 6 7 N 1.4806578 6 7 N 7 6 C 1.4714944 1 7 N 8 6 C 1.4453664 7 6 C 8 6 C 1.5239363 6 7 N 9 6 C 1.4743751 9 6 C 10 6 C 1.5181041 2 42 Mo 11 7 N 1.9300912 10 6 C 11 7 N 1.4489482 8 6 C 12 1 H 1.0995673 8 6 C 13 1 H 1.1003300 7 6 C 14 1 H 1.0923225 7 6 C 15 1 H 1.0955670 10 6 C 16 1 H 1.0955052 10 6 C 17 1 H 1.1006679 9 6 C 18 1 H 1.0919991 9 6 C 19 1 H 1.0948020 4 6 C 20 1 H 1.0989939 4 6 C 21 1 H 1.1003301 5 6 C 22 1 H 1.0913848 5 6 C 23 1 H 1.0947867 25 6 C 26 8 O 1.2250614 27 6 C 28 6 C 1.3991629 28 6 C 29 6 C 1.3796540 29 6 C 30 8 O 1.3455775 29 6 C 31 6 C 1.4291761 31 6 C 32 6 C 1.4124316 2 42 Mo 33 8 O 1.9676932 (max) 32 6 C 33 8 O 1.2921740 1 7 N 34 6 C 1.4448905 32 6 C 34 6 C 1.4980116 31 6 C 35 6 C 1.4152995 27 6 C 36 6 C 1.4183062 35 6 C 36 6 C 1.3768312 36 6 C 37 8 O 1.3552224 39 6 C 40 8 O 1.2413204 41 6 C 42 6 C 1.4062777 42 6 C 43 6 C 1.3743629 43 6 C 44 8 O 1.3566310 43 6 C 45 6 C 1.4255009 45 6 C 46 6 C 1.4157111 2 42 Mo 47 8 O 1.9464635 46 6 C 47 8 O 1.2820739 11 7 N 48 6 C 1.4442790 46 6 C 48 6 C 1.4937398 45 6 C 49 6 C 1.4115021 41 6 C 50 6 C 1.4223596 49 6 C 50 6 C 1.3779952 50 6 C 51 8 O 1.3457788 53 6 C 54 8 O 1.2173612 55 6 C 56 6 C 1.3915292 56 6 C 57 6 C 1.3870422 57 6 C 58 8 O 1.3396733 57 6 C 59 6 C 1.4171859 60 6 C 61 8 O 1.2318569 3 7 N 62 6 C 1.4416447 59 6 C 63 6 C 1.3965936 55 6 C 64 6 C 1.4104406 63 6 C 64 6 C 1.3869596 64 6 C 65 8 O 1.3494937 24 6 C 66 1 H 1.0871821 24 6 C 67 1 H 1.0877204 24 6 C 68 1 H 1.0872956 28 6 C 69 1 H 1.0795987 30 8 O 70 1 H 0.9836071 34 6 C 71 1 H 1.1029661 34 6 C 72 1 H 1.1012536 35 6 C 73 1 H 1.0796267 37 8 O 74 1 H 0.9678804 38 6 C 75 1 H 1.0878396 38 6 C 76 1 H 1.0872362 38 6 C 77 1 H 1.0873140 42 6 C 78 1 H 1.0791395 44 8 O 79 1 H 0.9675840 48 6 C 80 1 H 1.1018490 48 6 C 81 1 H 1.0992434 49 6 C 82 1 H 1.0781379 51 8 O 83 1 H 0.9928671 52 6 C 84 1 H 1.0914140 52 6 C 85 1 H 1.0865698 52 6 C 86 1 H 1.0890384 56 6 C 87 1 H 1.0791058 58 8 O 88 1 H 0.9904519 62 6 C 89 1 H 1.0941507 62 6 C 90 1 H 1.0981806 63 6 C 91 1 H 1.0771082 65 8 O 92 1 H 0.9644883 (min) 93 7 N 94 1 H 1.0204184 93 7 N 95 1 H 1.0197507 93 7 N 96 1 H 1.0216376 * 8 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 33 1.0914614 1.1029661 1.0771082 6 C 6 C 25 1.4244862 1.5240421 1.3743629 1 H 7 N 3 1.0206022 1.0216376 1.0197507 6 C 7 N 9 1.4552213 1.4806578 1.4416447 1 H 8 O 6 0.9778131 0.9928671 0.9644883 6 C 8 O 12 1.2985187 1.3566310 1.2173612 7 N 42 Mo 3 1.9244250 1.9349591 1.9082247 8 O 42 Mo 2 1.9570783 1.9676932 1.9464635 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 -0.00 0.00 eigval : -20.97 9.51 13.45 18.24 27.37 30.77 eigval : 32.46 35.79 45.65 50.94 55.68 62.10 eigval : 64.88 69.27 73.12 81.89 93.48 96.36 eigval : 98.90 106.43 116.25 129.58 130.45 139.40 eigval : 151.35 156.14 158.69 160.54 165.25 170.35 eigval : 176.23 180.96 184.89 191.69 193.96 200.87 eigval : 203.32 215.81 221.06 224.31 234.62 242.08 eigval : 247.62 250.59 255.98 259.33 289.96 293.77 eigval : 303.95 314.89 322.46 329.80 333.91 341.68 eigval : 346.65 355.02 362.07 362.63 367.59 371.28 eigval : 373.62 376.90 383.17 387.12 391.60 393.70 eigval : 397.66 403.83 404.74 408.80 419.51 437.51 eigval : 447.95 453.53 454.89 456.27 458.81 466.95 eigval : 469.71 474.05 480.07 481.14 485.03 492.00 eigval : 493.30 496.79 503.65 504.40 532.57 537.83 eigval : 541.74 546.95 558.05 570.37 582.51 596.42 eigval : 598.09 618.78 621.67 624.08 635.12 639.45 eigval : 643.59 647.74 658.40 668.18 674.93 678.49 eigval : 684.18 693.87 707.66 714.25 720.15 765.70 eigval : 770.87 775.03 777.58 800.40 801.43 830.92 eigval : 837.19 843.46 846.46 848.69 855.78 868.42 eigval : 871.72 875.14 882.46 915.49 924.17 928.45 eigval : 956.19 964.12 972.73 976.77 977.93 983.50 eigval : 984.86 995.58 998.55 1004.40 1006.68 1009.79 eigval : 1041.57 1049.11 1053.00 1058.42 1062.16 1072.31 eigval : 1083.10 1089.31 1100.39 1107.35 1112.81 1115.88 eigval : 1116.51 1124.13 1131.71 1133.67 1133.97 1139.04 eigval : 1146.33 1152.06 1158.79 1163.79 1174.69 1178.81 eigval : 1182.67 1184.45 1188.81 1192.71 1199.35 1204.87 eigval : 1211.20 1212.21 1216.58 1224.33 1227.77 1233.87 eigval : 1236.27 1241.90 1246.21 1248.45 1253.71 1260.74 eigval : 1266.72 1269.29 1277.78 1282.69 1311.84 1314.40 eigval : 1317.40 1320.91 1327.29 1331.02 1335.04 1338.47 eigval : 1341.36 1346.22 1350.71 1357.90 1358.52 1361.71 eigval : 1364.11 1366.47 1381.39 1408.26 1418.38 1418.62 eigval : 1425.18 1429.15 1436.04 1440.76 1442.22 1444.77 eigval : 1447.59 1448.87 1449.56 1451.58 1452.22 1455.30 eigval : 1458.54 1460.68 1465.87 1475.47 1478.69 1487.68 eigval : 1494.64 1500.38 1523.84 1525.24 1534.50 1545.25 eigval : 1557.08 1580.62 1591.04 1600.33 1637.08 1669.08 eigval : 2812.76 2828.13 2850.56 2851.29 2852.29 2856.34 eigval : 2882.66 2885.79 2889.88 2894.32 2932.24 2932.50 eigval : 2937.25 2941.33 2942.01 2944.89 2974.15 2983.15 eigval : 2987.28 2989.78 3003.08 3025.85 3026.23 3029.78 eigval : 3034.01 3037.60 3041.74 3044.11 3051.15 3088.36 eigval : 3098.64 3104.61 3107.09 3114.39 3125.49 3142.54 eigval : 3345.86 3363.96 3372.84 3467.81 3476.03 3514.27 reduced masses (amu) 1: 22.44 2: 23.34 3: 18.35 4: 17.38 5: 14.94 6: 15.78 7: 13.13 8: 13.27 9: 14.04 10: 13.36 11: 11.95 12: 14.42 13: 13.33 14: 12.75 15: 13.15 16: 11.99 17: 15.71 18: 11.78 19: 5.97 20: 14.83 21: 13.19 22: 13.00 23: 11.96 24: 12.49 25: 13.87 26: 11.39 27: 17.53 28: 14.94 29: 12.13 30: 14.02 31: 13.64 32: 12.34 33: 10.45 34: 15.92 35: 9.07 36: 13.43 37: 10.73 38: 14.04 39: 18.11 40: 16.54 41: 16.58 42: 16.22 43: 9.23 44: 12.56 45: 12.39 46: 2.59 47: 13.52 48: 5.90 49: 24.64 50: 15.13 51: 29.86 52: 16.48 53: 24.18 54: 12.81 55: 17.34 56: 11.59 57: 12.77 58: 14.59 59: 14.77 60: 11.63 61: 14.24 62: 15.51 63: 13.45 64: 16.56 65: 10.41 66: 12.15 67: 14.85 68: 14.32 69: 19.54 70: 14.14 71: 11.10 72: 12.63 73: 6.16 74: 10.34 75: 12.69 76: 17.79 77: 13.72 78: 13.78 79: 13.37 80: 3.97 81: 13.72 82: 4.44 83: 13.56 84: 12.85 85: 4.95 86: 10.34 87: 10.78 88: 12.22 89: 13.06 90: 12.05 91: 11.88 92: 10.12 93: 10.83 94: 11.49 95: 16.77 96: 16.24 97: 12.19 98: 10.12 99: 10.22 100: 10.59 101: 11.42 102: 12.02 103: 10.27 104: 10.98 105: 10.76 106: 10.92 107: 11.28 108: 10.71 109: 10.45 110: 10.62 111: 11.20 112: 5.91 113: 11.11 114: 7.95 115: 10.75 116: 11.61 117: 11.41 118: 11.15 119: 3.24 120: 10.99 121: 10.22 122: 10.12 123: 7.50 124: 5.73 125: 4.06 126: 4.37 127: 8.94 128: 4.20 129: 10.48 130: 6.76 131: 10.80 132: 4.70 133: 3.39 134: 5.19 135: 3.44 136: 6.65 137: 6.98 138: 7.03 139: 10.30 140: 8.08 141: 8.72 142: 8.02 143: 8.92 144: 5.75 145: 5.98 146: 8.18 147: 8.44 148: 6.98 149: 8.22 150: 8.95 151: 6.53 152: 8.07 153: 7.06 154: 7.28 155: 7.99 156: 8.00 157: 9.24 158: 6.93 159: 7.45 160: 7.36 161: 6.02 162: 6.82 163: 7.22 164: 6.42 165: 5.98 166: 6.88 167: 6.82 168: 7.61 169: 4.35 170: 7.56 171: 5.57 172: 8.60 173: 6.34 174: 4.35 175: 4.49 176: 5.90 177: 6.82 178: 8.20 179: 6.07 180: 6.70 181: 5.95 182: 7.00 183: 8.10 184: 6.95 185: 7.62 186: 7.03 187: 5.82 188: 4.50 189: 6.73 190: 3.26 191: 5.50 192: 5.50 193: 7.05 194: 6.34 195: 10.05 196: 10.37 197: 4.99 198: 8.80 199: 7.62 200: 4.96 201: 10.77 202: 7.59 203: 6.71 204: 8.82 205: 4.26 206: 8.38 207: 11.11 208: 5.95 209: 3.59 210: 8.88 211: 10.64 212: 4.14 213: 10.53 214: 7.98 215: 2.78 216: 5.61 217: 2.82 218: 10.45 219: 2.08 220: 3.26 221: 7.79 222: 6.08 223: 4.86 224: 4.21 225: 4.56 226: 2.42 227: 7.47 228: 9.47 229: 2.04 230: 1.77 231: 1.78 232: 1.95 233: 1.91 234: 1.88 235: 11.25 236: 11.31 237: 11.39 238: 1.82 239: 2.04 240: 11.40 241: 11.70 242: 12.34 243: 11.73 244: 12.86 245: 13.08 246: 13.30 247: 1.92 248: 1.88 249: 1.85 250: 1.91 251: 1.50 252: 1.94 253: 1.53 254: 1.46 255: 1.52 256: 1.72 257: 1.65 258: 1.70 259: 1.76 260: 1.73 261: 1.92 262: 1.76 263: 1.73 264: 1.76 265: 1.77 266: 1.73 267: 1.90 268: 1.76 269: 1.68 270: 1.95 271: 1.51 272: 1.26 273: 1.90 274: 1.96 275: 1.72 276: 1.81 277: 1.82 278: 1.82 279: 1.82 280: 1.82 281: 1.82 282: 1.87 283: 1.69 284: 1.63 285: 1.99 286: 1.86 287: 1.86 288: 1.85 IR intensities (km·mol⁻¹) 1: 13.91 2: 7.81 3: 1.03 4: 0.88 5: 12.41 6: 15.41 7:316.59 8: 5.54 9: 7.89 10: 7.91 11: 11.48 12: 0.44 13: 3.94 14: 17.19 15: 0.36 16: 9.28 17: 0.72 18: 21.74 19: 4.70 20: 16.11 21: 10.19 22: 3.64 23: 3.36 24: 4.18 25: 1.29 26: 0.69 27: 8.99 28: 1.41 29: 39.05 30: 21.28 31: 0.65 32: 4.55 33: 9.26 34: 32.73 35: 50.97 36: 10.40 37: 5.78 38: 0.80 39: 15.16 40: 30.86 41: 9.82 42: 11.18 43: 6.62 44: 27.91 45: 13.37 46: 9.42 47: 82.70 48: 23.92 49: 8.74 50: 5.98 51: 2.57 52: 30.34 53: 0.62 54: 9.33 55: 1.41 56: 4.90 57: 32.72 58: 9.02 59:113.09 60: 43.39 61:110.65 62: 72.92 63: 34.70 64: 1.93 65: 29.59 66: 5.24 67: 9.90 68: 20.50 69: 25.12 70: 7.29 71: 64.82 72: 26.65 73: 81.21 74: 12.07 75: 6.03 76: 0.69 77: 31.73 78: 67.95 79: 12.05 80: 90.18 81: 13.04 82:517.29 83: 14.49 84:213.81 85: 34.12 86: 65.17 87: 58.17 88: 44.15 89: 36.75 90: 68.73 91:149.74 92: 31.56 93: 16.83 94: 49.79 95: 27.13 96: 90.22 97:123.85 98: 29.82 99: 1.22 100: 48.28 101: 13.95 102: 25.86 103: 29.31 104: 44.36 105:147.82 106:170.24 107: 21.01 108: 3.63 109: 10.32 110: 37.63 111: 88.58 112:199.07 113: 35.96 114:244.42 115: 54.81 116: 10.26 117: 15.51 118: 54.37 119:****** 120:694.43 121:189.91 122:259.64 123:800.50 124: 96.16 125: 31.79 126: 41.65 127:352.33 128: 31.22 129:179.23 130: 24.41 131: 86.48 132: 9.80 133: 42.13 134: 3.56 135: 14.26 136: 9.66 137:106.15 138: 9.76 139: 31.92 140:111.88 141:272.83 142:123.60 143: 84.61 144: 21.92 145: 27.64 146: 34.58 147:229.57 148:247.81 149:113.77 150:103.07 151: 1.28 152: 50.26 153: 13.45 154: 57.36 155: 15.73 156: 28.49 157: 84.43 158: 4.63 159: 34.71 160: 84.90 161:207.39 162:410.87 163:357.22 164:****** 165:****** 166:****** 167:****** 168: 70.85 169:436.89 170: 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262: 47.90 263: 11.24 264:248.96 265: 22.46 266: 4.95 267:269.58 268: 53.59 269: 8.09 270: 70.92 271:318.89 272:553.19 273:119.40 274:259.56 275:533.42 276:171.73 277:113.81 278: 20.55 279:111.25 280: 4.51 281: 50.17 282:246.75 283: 23.73 284: 90.46 285: 48.79 286:672.59 287:335.83 288:713.59 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: 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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 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo ................................................... : SETUP : :.................................................: : # frequencies 281 : : # imaginary freq. 1 : : linear? false : : only rotor calc. false : : symmetry c1 : : rotational number 1 : : scaling factor 1.0000000 : : rotor cutoff 50.0000000 cm⁻¹ : : imag. cutoff -20.0000000 cm⁻¹ : :.................................................: mode ω/cm⁻¹ T·S(HO)/kcal·mol⁻¹ T·S(FR)/kcal·mol⁻¹ T·S(vib) ------------------------------------------------------------------------ 1 9.51 -2.41801 ( 0.13%) -1.54805 ( 99.87%) -1.54919 2 13.45 -2.21309 ( 0.52%) -1.44558 ( 99.48%) -1.44957 3 18.24 -2.03237 ( 1.74%) -1.35519 ( 98.26%) -1.36698 4 27.37 -1.79222 ( 8.24%) -1.23500 ( 91.76%) -1.28093 5 30.77 -1.72305 ( 12.54%) -1.20035 ( 87.46%) -1.26592 6 32.46 -1.69139 ( 15.09%) -1.18449 ( 84.91%) -1.26097 7 35.79 -1.63376 ( 20.79%) -1.15562 ( 79.21%) -1.25501 8 45.65 -1.49000 ( 40.99%) -1.08351 ( 59.01%) -1.25015 9 50.94 -1.42532 ( 51.86%) -1.05103 ( 48.14%) -1.24514 10 55.68 -1.37287 ( 60.60%) -1.02466 ( 39.40%) -1.23568 11 62.10 -1.30871 ( 70.40%) -0.99236 ( 29.60%) -1.21509 12 64.88 -1.28294 ( 73.92%) -0.97937 ( 26.08%) -1.20378 13 69.27 -1.24445 ( 78.65%) -0.95996 ( 21.35%) -1.18372 14 73.12 -1.21272 ( 82.06%) -0.94394 ( 17.94%) -1.16450 15 81.89 -1.14644 ( 87.80%) -0.91041 ( 12.20%) -1.11763 16 93.48 -1.06914 ( 92.43%) -0.87118 ( 7.57%) -1.05416 17 96.36 -1.05146 ( 93.24%) -0.86219 ( 6.76%) -1.03867 18 98.90 -1.03631 ( 93.87%) -0.85447 ( 6.13%) -1.02516 19 106.43 -0.99373 ( 95.36%) -0.83274 ( 4.64%) -0.98625 20 116.25 -0.94267 ( 96.69%) -0.80660 ( 3.31%) -0.93817 21 129.58 -0.88022 ( 97.83%) -0.77445 ( 2.17%) -0.87793 22 130.45 -0.87636 ( 97.89%) -0.77245 ( 2.11%) -0.87417 23 139.40 -0.83842 ( 98.37%) -0.75280 ( 1.63%) -0.83703 24 151.35 -0.79165 ( 98.82%) -0.72844 ( 1.18%) -0.79091 25 156.14 -0.77400 ( 98.96%) -0.71920 ( 1.04%) -0.77343 26 158.69 -0.76487 ( 99.02%) -0.71441 ( 0.98%) -0.76437 27 160.54 -0.75833 ( 99.07%) -0.71098 ( 0.93%) -0.75789 28 165.25 -0.74206 ( 99.17%) -0.70242 ( 0.83%) -0.74173 29 170.35 -0.72498 ( 99.26%) -0.69340 ( 0.74%) -0.72475 30 176.23 -0.70602 ( 99.36%) -0.68336 ( 0.64%) -0.70587 31 180.96 -0.69127 ( 99.42%) -0.67551 ( 0.58%) -0.69118 32 184.89 -0.67933 ( 99.47%) -0.66914 ( 0.53%) -0.67927 33 191.69 -0.65934 ( 99.54%) -0.65844 ( 0.46%) -0.65933 34 193.96 -0.65285 ( 99.56%) -0.65496 ( 0.44%) -0.65285 35 200.87 -0.63360 ( 99.62%) -0.64459 ( 0.38%) -0.63365 36 203.32 -0.62697 ( 99.64%) -0.64100 ( 0.36%) -0.62702 37 215.81 -0.59450 ( 99.71%) -0.62333 ( 0.29%) -0.59458 38 221.06 -0.58151 ( 99.74%) -0.61621 ( 0.26%) -0.58160 39 224.31 -0.57365 ( 99.75%) -0.61189 ( 0.25%) -0.57375 40 234.62 -0.54958 ( 99.79%) -0.59858 ( 0.21%) -0.54969 41 242.08 -0.53296 ( 99.82%) -0.58931 ( 0.18%) -0.53307 42 247.62 -0.52101 ( 99.83%) -0.58260 ( 0.17%) -0.52111 43 250.59 -0.51474 ( 99.84%) -0.57907 ( 0.16%) -0.51484 44 255.98 -0.50359 ( 99.85%) -0.57277 ( 0.15%) -0.50369 45 259.33 -0.49680 ( 99.86%) -0.56891 ( 0.14%) -0.49690 46 289.96 -0.43954 ( 99.91%) -0.53584 ( 0.09%) -0.43962 47 293.77 -0.43296 ( 99.92%) -0.53197 ( 0.08%) -0.43304 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.158E+24 31565.919 192.921 195.252 ROT 0.997E+08 888.752 2.981 39.581 INT 0.157E+32 32454.671 195.902 234.833 TR 0.232E+29 1481.254 4.968 46.015 TOT 33935.9249 200.8700 280.8476 1175.0664 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.540803E-01 0.783527E+00 0.133440E+00 0.650088E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -163.252982362714 Eh :: ::.................................................:: :: total energy -163.903069902252 Eh :: :: zero point energy 0.729446964567 Eh :: :: G(RRHO) w/o ZPVE -0.079359425029 Eh :: :: G(RRHO) contrib. 0.650087539538 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 -163.903069902252 Eh | | TOTAL ENTHALPY -163.119542598985 Eh | | TOTAL FREE ENERGY -163.252982362714 Eh | | GRADIENT NORM 0.000499222948 Eh/α | | HOMO-LUMO GAP 0.181529045367 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:28:17.532 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 23.196 sec * cpu-time: 0 d, 0 h, 4 min, 33.116 sec * ratio c/w: 11.774 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.242 sec * cpu-time: 0 d, 0 h, 0 min, 2.864 sec * ratio c/w: 11.822 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 4.194 sec * cpu-time: 0 d, 0 h, 0 min, 50.308 sec * ratio c/w: 11.994 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 18.517 sec * cpu-time: 0 d, 0 h, 3 min, 37.403 sec * ratio c/w: 11.741 speedup