----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 09:48:34.807 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node069 coordinate file : orca.xyz omp threads : 8 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 315 : : # atomic orbitals 314 : : # shells 188 : : # electrons 317 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? true : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -171.0566234 -0.171057E+03 0.376E-05 0.28 0.0 T 2 -171.0566234 0.208615E-10 0.690E-05 0.28 129.2 T 3 -171.0566234 -0.266880E-10 0.151E-05 0.28 588.6 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6635685 -18.0566 ... ... ... ... 153 2.0000 -0.3759211 -10.2293 154 2.0000 -0.3370537 -9.1717 155 2.0000 -0.3341077 -9.0915 156 2.0000 -0.3198695 -8.7041 157 2.0000 -0.3160690 -8.6007 158 2.0000 -0.3011270 -8.1941 159 0.9934 -0.2339553 -6.3662 (HOMO) 160 0.0034 -0.2237900 -6.0896 (LUMO) 161 0.0019 -0.2232341 -6.0745 162 0.0007 -0.2222857 -6.0487 163 0.0003 -0.2216156 -6.0305 164 0.0001 -0.2208201 -6.0088 ... ... ... ... 314 1.5348788 41.7662 ------------------------------------------------------------- HL-Gap 0.0101653 Eh 0.2766 eV Fermi-level -0.2483694 Eh -6.7585 eV SCC (total) 0 d, 0 h, 0 min, 0.197 sec SCC setup ... 0 min, 0.004 sec ( 1.953%) Dispersion ... 0 min, 0.003 sec ( 1.483%) classical contributions ... 0 min, 0.000 sec ( 0.163%) integral evaluation ... 0 min, 0.016 sec ( 8.234%) iterations ... 0 min, 0.063 sec ( 32.012%) molecular gradient ... 0 min, 0.109 sec ( 55.201%) printout ... 0 min, 0.002 sec ( 0.930%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -168.497900922078 Eh :: :: total w/o Gsasa/hb -168.441012216203 Eh :: :: gradient norm 0.075951091248 Eh/a0 :: :: HOMO-LUMO gap 0.276612049384 eV :: ::.................................................:: :: SCC energy -171.056623359915 Eh :: :: -> isotropic ES 0.084278892802 Eh :: :: -> anisotropic ES 0.037043225535 Eh :: :: -> anisotropic XC 0.116128795805 Eh :: :: -> dispersion -0.173145731617 Eh :: :: -> Gsolv -0.060560314556 Eh :: :: -> Gelec -0.003671608682 Eh :: :: -> Gsasa -0.061412585746 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.552022360537 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 378 : : ANC micro-cycles 20 : : degrees of freedom 372 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0025615604225737E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010034 0.010058 0.010119 0.010176 0.010233 0.010282 0.010376 0.010426 0.010483 0.010548 0.010650 Highest eigenvalues 1.931390 1.932088 1.933164 1.946646 1.947714 1.948033 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -171.0566234 -0.171057E+03 0.155E-05 0.28 0.0 T 2 -171.0566234 0.434852E-11 0.274E-05 0.28 325.3 T 3 -171.0566234 -0.599698E-11 0.231E-06 0.28 3850.3 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.076 sec * total energy : -168.4979009 Eh change 0.3694822E-12 Eh gradient norm : 0.0759511 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3633348 α lambda -0.1907965E-01 maximum displ.: 0.1025256 α in ANC's #90, #214, #99, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -171.1953508 -0.171195E+03 0.149E-01 0.24 0.0 T 2 -171.1954270 -0.761886E-04 0.165E-01 0.31 1.0 T 3 -171.1955318 -0.104818E-03 0.101E-01 0.29 1.0 T 4 -171.1955413 -0.949641E-05 0.390E-02 0.26 1.0 T 5 -171.1955542 -0.128636E-04 0.269E-02 0.28 1.0 T 6 -171.1955629 -0.874008E-05 0.773E-03 0.28 1.2 T 7 -171.1955640 -0.102572E-05 0.610E-03 0.28 1.5 T 8 -171.1955641 -0.132636E-06 0.374E-03 0.28 2.4 T 9 -171.1955642 -0.772816E-07 0.416E-04 0.28 21.4 T 10 -171.1955642 -0.993339E-10 0.262E-04 0.28 34.0 T SCC iter. ... 0 min, 0.209 sec gradient ... 0 min, 0.097 sec * total energy : -168.5106903 Eh change -0.1278940E-01 Eh gradient norm : 0.0278633 Eh/α predicted -0.1079996E-01 ( -15.56%) displ. norm : 0.3176016 α lambda -0.4663578E-02 maximum displ.: 0.0817456 α in ANC's #82, #90, #31, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -171.2588836 -0.171259E+03 0.906E-02 0.20 0.0 T 2 -171.2587054 0.178235E-03 0.133E-01 0.34 1.0 T 3 -171.2591887 -0.483285E-03 0.388E-02 0.28 1.0 T 4 -171.2591653 0.233754E-04 0.466E-02 0.23 1.0 T 5 -171.2592135 -0.482657E-04 0.208E-02 0.25 1.0 T 6 -171.2592176 -0.404016E-05 0.642E-03 0.25 1.4 T 7 -171.2592186 -0.100607E-05 0.326E-03 0.26 2.7 T 8 -171.2592185 0.830574E-07 0.273E-03 0.26 3.3 T 9 -171.2592186 -0.140923E-06 0.733E-04 0.26 12.1 T 10 -171.2592187 -0.882341E-08 0.495E-04 0.26 18.0 T SCC iter. ... 0 min, 0.206 sec gradient ... 0 min, 0.093 sec * total energy : -168.5135063 Eh change -0.2815942E-02 Eh gradient norm : 0.0086279 Eh/α predicted -0.2568196E-02 ( -8.80%) displ. norm : 0.2353068 α lambda -0.9110207E-03 maximum displ.: 0.0768941 α in ANC's #31, #45, #11, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -171.2662493 -0.171266E+03 0.606E-02 0.20 0.0 T 2 -171.2660580 0.191224E-03 0.134E-01 0.30 1.0 T 3 -171.2663579 -0.299880E-03 0.267E-02 0.26 1.0 T 4 -171.2663656 -0.766875E-05 0.276E-02 0.23 1.0 T 5 -171.2663824 -0.168325E-04 0.158E-02 0.24 1.0 T 6 -171.2663862 -0.378776E-05 0.403E-03 0.24 2.2 T 7 -171.2663865 -0.253147E-06 0.294E-03 0.24 3.0 T 8 -171.2663865 -0.131081E-08 0.220E-03 0.24 4.1 T 9 -171.2663865 -0.504256E-07 0.114E-03 0.24 7.8 T 10 -171.2663866 -0.366662E-07 0.480E-04 0.24 18.6 T 11 -171.2663866 -0.370395E-08 0.144E-04 0.24 62.1 T SCC iter. ... 0 min, 0.244 sec gradient ... 0 min, 0.080 sec * total energy : -168.5141808 Eh change -0.6745822E-03 Eh gradient norm : 0.0063940 Eh/α predicted -0.4807340E-03 ( -28.74%) displ. norm : 0.3373716 α lambda -0.7732578E-03 maximum displ.: 0.1095584 α in ANC's #11, #31, #45, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -171.2646405 -0.171265E+03 0.689E-02 0.19 0.0 T 2 -171.2641564 0.484107E-03 0.166E-01 0.31 1.0 T 3 -171.2648021 -0.645640E-03 0.428E-02 0.26 1.0 T 4 -171.2648796 -0.775424E-04 0.296E-02 0.22 1.0 T 5 -171.2648754 0.424769E-05 0.272E-02 0.21 1.0 T 6 -171.2648962 -0.208258E-04 0.556E-03 0.23 1.6 T 7 -171.2648964 -0.237668E-06 0.508E-03 0.22 1.8 T 8 -171.2648967 -0.285602E-06 0.241E-03 0.23 3.7 T 9 -171.2648968 -0.784562E-07 0.156E-03 0.23 5.7 T 10 -171.2648968 -0.442218E-07 0.670E-04 0.23 13.3 T 11 -171.2648969 -0.721181E-08 0.182E-04 0.23 48.8 T SCC iter. ... 0 min, 0.232 sec gradient ... 0 min, 0.081 sec * total energy : -168.5147272 Eh change -0.5463216E-03 Eh gradient norm : 0.0064124 Eh/α predicted -0.4306393E-03 ( -21.17%) displ. norm : 0.3345724 α lambda -0.4983794E-03 maximum displ.: 0.1251936 α in ANC's #11, #6, #26, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -171.2613895 -0.171261E+03 0.563E-02 0.19 0.0 T 2 -171.2610711 0.318393E-03 0.130E-01 0.28 1.0 T 3 -171.2614789 -0.407790E-03 0.290E-02 0.23 1.0 T 4 -171.2615045 -0.256575E-04 0.220E-02 0.21 1.0 T 5 -171.2615107 -0.612745E-05 0.224E-02 0.21 1.0 T 6 -171.2615175 -0.686468E-05 0.371E-03 0.22 2.4 T 7 -171.2615176 -0.116322E-06 0.320E-03 0.21 2.8 T 8 -171.2615177 -0.834266E-07 0.199E-03 0.22 4.5 T 9 -171.2615178 -0.533733E-07 0.101E-03 0.22 8.8 T 10 -171.2615178 -0.365009E-07 0.631E-04 0.22 14.1 T 11 -171.2615178 -0.700661E-08 0.239E-04 0.22 37.3 T SCC iter. ... 0 min, 0.246 sec gradient ... 0 min, 0.101 sec * total energy : -168.5151074 Eh change -0.3802143E-03 Eh gradient norm : 0.0062353 Eh/α predicted -0.2770870E-03 ( -27.12%) displ. norm : 0.3941792 α lambda -0.4979607E-03 maximum displ.: 0.1564155 α in ANC's #11, #6, #22, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -171.2598228 -0.171260E+03 0.696E-02 0.19 0.0 T 2 -171.2594958 0.326968E-03 0.139E-01 0.26 1.0 T 3 -171.2599272 -0.431353E-03 0.274E-02 0.21 1.0 T 4 -171.2599292 -0.202619E-05 0.177E-02 0.20 1.0 T 5 -171.2599297 -0.523929E-06 0.220E-02 0.21 1.0 T 6 -171.2599385 -0.875957E-05 0.281E-03 0.21 3.2 T 7 -171.2599382 0.258971E-06 0.418E-03 0.21 2.1 T 8 -171.2599386 -0.370201E-06 0.113E-03 0.21 7.9 T 9 -171.2599386 0.360585E-07 0.110E-03 0.21 8.1 T 10 -171.2599386 -0.409803E-07 0.769E-04 0.21 11.6 T 11 -171.2599386 -0.131835E-07 0.218E-04 0.21 41.0 T SCC iter. ... 0 min, 0.234 sec gradient ... 0 min, 0.075 sec * total energy : -168.5154809 Eh change -0.3735363E-03 Eh gradient norm : 0.0047326 Eh/α predicted -0.2876742E-03 ( -22.99%) displ. norm : 0.4081757 α lambda -0.3886582E-03 maximum displ.: 0.1642628 α in ANC's #11, #6, #22, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -171.2606442 -0.171261E+03 0.656E-02 0.19 0.0 T 2 -171.2604432 0.200976E-03 0.121E-01 0.24 1.0 T 3 -171.2607033 -0.260093E-03 0.305E-02 0.20 1.0 T 4 -171.2607070 -0.365871E-05 0.220E-02 0.20 1.0 T 5 -171.2606923 0.146378E-04 0.249E-02 0.19 1.0 T 6 -171.2607087 -0.164054E-04 0.440E-03 0.20 2.0 T 7 -171.2607092 -0.419033E-06 0.218E-03 0.20 4.1 T 8 -171.2607092 -0.218909E-07 0.858E-04 0.20 10.4 T 9 -171.2607092 0.114337E-07 0.883E-04 0.20 10.1 T SCC iter. ... 0 min, 0.193 sec gradient ... 0 min, 0.087 sec * total energy : -168.5157700 Eh change -0.2890808E-03 Eh gradient norm : 0.0053457 Eh/α predicted -0.2267097E-03 ( -21.58%) displ. norm : 0.3969017 α lambda -0.3257434E-03 maximum displ.: 0.1692127 α in ANC's #6, #11, #22, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -171.2635054 -0.171264E+03 0.799E-02 0.19 0.0 T 2 -171.2633209 0.184555E-03 0.160E-01 0.23 1.0 T 3 -171.2635635 -0.242659E-03 0.269E-02 0.20 1.0 T 4 -171.2635645 -0.100643E-05 0.211E-02 0.20 1.0 T 5 -171.2635528 0.117558E-04 0.227E-02 0.19 1.0 T 6 -171.2635671 -0.143511E-04 0.661E-03 0.20 1.3 T 7 -171.2635681 -0.995591E-06 0.221E-03 0.20 4.0 T 8 -171.2635681 -0.210640E-07 0.841E-04 0.20 10.6 T 9 -171.2635681 0.990582E-08 0.973E-04 0.20 9.2 T SCC iter. ... 0 min, 0.207 sec gradient ... 0 min, 0.111 sec * total energy : -168.5160163 Eh change -0.2463185E-03 Eh gradient norm : 0.0050545 Eh/α predicted -0.1885331E-03 ( -23.46%) displ. norm : 0.4497411 α lambda -0.3193315E-03 maximum displ.: 0.1962819 α in ANC's #6, #11, #22, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -171.2656180 -0.171266E+03 0.830E-02 0.18 0.0 T 2 -171.2653567 0.261333E-03 0.163E-01 0.24 1.0 T 3 -171.2656889 -0.332163E-03 0.348E-02 0.20 1.0 T 4 -171.2656918 -0.294777E-05 0.280E-02 0.20 1.0 T 5 -171.2656528 0.389903E-04 0.393E-02 0.19 1.0 T 6 -171.2656960 -0.432342E-04 0.551E-03 0.20 1.6 T 7 -171.2656966 -0.584266E-06 0.241E-03 0.20 3.7 T 8 -171.2656966 -0.221382E-08 0.163E-03 0.20 5.5 T 9 -171.2656966 0.110407E-08 0.105E-03 0.20 8.5 T 10 -171.2656967 -0.421854E-07 0.435E-04 0.20 20.5 T 11 -171.2656967 -0.342567E-08 0.103E-04 0.20 86.5 T SCC iter. ... 0 min, 0.217 sec gradient ... 0 min, 0.106 sec * total energy : -168.5162834 Eh change -0.2670415E-03 Eh gradient norm : 0.0056429 Eh/α predicted -0.1919616E-03 ( -28.12%) displ. norm : 0.5776052 α lambda -0.4776066E-03 maximum displ.: 0.2587564 α in ANC's #6, #22, #11, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -171.2681712 -0.171268E+03 0.122E-01 0.18 0.0 T 2 -171.2678325 0.338671E-03 0.242E-01 0.23 1.0 T 3 -171.2682952 -0.462660E-03 0.403E-02 0.20 1.0 T 4 -171.2682966 -0.145943E-05 0.338E-02 0.20 1.0 T 5 -171.2682406 0.560661E-04 0.503E-02 0.18 1.0 T 6 -171.2683055 -0.648882E-04 0.854E-03 0.20 1.0 T 7 -171.2683061 -0.620552E-06 0.247E-03 0.20 3.6 T 8 -171.2683061 0.250913E-07 0.252E-03 0.20 3.5 T 9 -171.2683061 -0.746459E-07 0.107E-03 0.20 8.3 T 10 -171.2683062 -0.153391E-07 0.538E-04 0.20 16.6 T 11 -171.2683062 -0.541641E-08 0.105E-04 0.20 84.8 T SCC iter. ... 0 min, 0.238 sec gradient ... 0 min, 0.083 sec * total energy : -168.5166617 Eh change -0.3783237E-03 Eh gradient norm : 0.0061316 Eh/α predicted -0.3184893E-03 ( -15.82%) displ. norm : 0.5427377 α lambda -0.4531590E-03 maximum displ.: 0.2512220 α in ANC's #6, #22, #11, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -171.2678771 -0.171268E+03 0.124E-01 0.19 0.0 T 2 -171.2676488 0.228250E-03 0.237E-01 0.22 1.0 T 3 -171.2679664 -0.317590E-03 0.318E-02 0.20 1.0 T 4 -171.2679610 0.543735E-05 0.304E-02 0.20 1.0 T 5 -171.2679571 0.388864E-05 0.233E-02 0.20 1.0 T 6 -171.2679693 -0.122520E-04 0.151E-02 0.21 1.0 T 7 -171.2679719 -0.260852E-05 0.220E-03 0.20 4.0 T 8 -171.2679720 -0.677494E-08 0.247E-03 0.20 3.6 T 9 -171.2679720 -0.668393E-07 0.903E-04 0.20 9.9 T 10 -171.2679720 -0.113710E-07 0.399E-04 0.20 22.3 T SCC iter. ... 0 min, 0.227 sec gradient ... 0 min, 0.104 sec * total energy : -168.5170283 Eh change -0.3666200E-03 Eh gradient norm : 0.0095244 Eh/α predicted -0.2933237E-03 ( -19.99%) displ. norm : 0.4984517 α lambda -0.6830048E-03 maximum displ.: 0.2243634 α in ANC's #6, #31, #24, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -171.2690564 -0.171269E+03 0.118E-01 0.21 0.0 T 2 -171.2686024 0.454008E-03 0.232E-01 0.19 1.0 T 3 -171.2691670 -0.564572E-03 0.657E-02 0.23 1.0 T 4 -171.2692135 -0.465744E-04 0.418E-02 0.21 1.0 T 5 -171.2691898 0.237433E-04 0.380E-02 0.20 1.0 T 6 -171.2692191 -0.293101E-04 0.889E-03 0.21 1.0 T 7 -171.2692194 -0.336311E-06 0.527E-03 0.21 1.7 T 8 -171.2692199 -0.480107E-06 0.148E-03 0.21 6.0 T 9 -171.2692199 0.413272E-07 0.172E-03 0.21 5.2 T 10 -171.2692199 -0.536451E-07 0.926E-04 0.21 9.6 T 11 -171.2692200 -0.156051E-07 0.351E-04 0.21 25.4 T SCC iter. ... 0 min, 0.223 sec gradient ... 0 min, 0.073 sec * total energy : -168.5174322 Eh change -0.4039108E-03 Eh gradient norm : 0.0152617 Eh/α predicted -0.4263504E-03 ( 5.56%) displ. norm : 0.4587866 α lambda -0.6300706E-03 maximum displ.: 0.2245548 α in ANC's #6, #11, #22, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -171.2642177 -0.171264E+03 0.129E-01 0.25 0.0 T 2 -171.2638635 0.354170E-03 0.313E-01 0.22 1.0 T 3 -171.2643450 -0.481461E-03 0.301E-02 0.23 1.0 T 4 -171.2643359 0.904012E-05 0.331E-02 0.23 1.0 T 5 -171.2643408 -0.490249E-05 0.287E-02 0.24 1.0 T 6 -171.2643574 -0.165434E-04 0.732E-03 0.23 1.2 T 7 -171.2643573 0.371666E-07 0.555E-03 0.23 1.6 T 8 -171.2643579 -0.538465E-06 0.162E-03 0.23 5.5 T 9 -171.2643579 -0.557680E-07 0.771E-04 0.23 11.6 T 10 -171.2643579 0.659469E-09 0.901E-04 0.23 9.9 T SCC iter. ... 0 min, 0.200 sec gradient ... 0 min, 0.073 sec * total energy : -168.5178059 Eh change -0.3736437E-03 Eh gradient norm : 0.0169219 Eh/α predicted -0.3813467E-03 ( 2.06%) displ. norm : 0.3851567 α lambda -0.1419974E-02 maximum displ.: 0.1173231 α in ANC's #33, #25, #5, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -171.2661406 -0.171266E+03 0.143E-01 0.28 0.0 T 2 -171.2657023 0.438309E-03 0.351E-01 0.23 1.0 T 3 -171.2663048 -0.602491E-03 0.341E-02 0.26 1.0 T 4 -171.2662333 0.714134E-04 0.394E-02 0.25 1.0 T 5 -171.2663018 -0.684289E-04 0.307E-02 0.27 1.0 T 6 -171.2663174 -0.156009E-04 0.576E-03 0.26 1.5 T 7 -171.2663168 0.569580E-06 0.604E-03 0.25 1.5 T 8 -171.2663190 -0.221634E-05 0.225E-03 0.26 4.0 T 9 -171.2663191 -0.750369E-07 0.982E-04 0.26 9.1 T 10 -171.2663191 0.774975E-08 0.865E-04 0.26 10.3 T SCC iter. ... 0 min, 0.202 sec gradient ... 0 min, 0.107 sec * total energy : -168.5179805 Eh change -0.1746344E-03 Eh gradient norm : 0.0219566 Eh/α predicted -0.8153125E-03 ( 366.87%) displ. norm : 0.2173614 α lambda -0.1157217E-02 maximum displ.: 0.1162649 α in ANC's #31, #6, #5, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -171.2654206 -0.171265E+03 0.554E-02 0.29 0.0 T 2 -171.2651459 0.274678E-03 0.103E-01 0.24 1.0 T 3 -171.2655058 -0.359864E-03 0.326E-02 0.27 1.0 T 4 -171.2655076 -0.183812E-05 0.252E-02 0.27 1.0 T 5 -171.2655071 0.521614E-06 0.115E-02 0.27 1.0 T 6 -171.2655102 -0.303862E-05 0.463E-03 0.27 1.9 T 7 -171.2655103 -0.114057E-06 0.183E-03 0.27 4.9 T 8 -171.2655103 -0.378641E-07 0.112E-03 0.27 7.9 T 9 -171.2655103 -0.616041E-08 0.581E-04 0.27 15.3 T 10 -171.2655103 -0.380564E-08 0.282E-04 0.27 31.6 T SCC iter. ... 0 min, 0.220 sec gradient ... 0 min, 0.106 sec * total energy : -168.5187372 Eh change -0.7566680E-03 Eh gradient norm : 0.0096899 Eh/α predicted -0.6059464E-03 ( -19.92%) displ. norm : 0.2516619 α lambda -0.4960943E-03 maximum displ.: 0.0888286 α in ANC's #6, #5, #31, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -171.2664680 -0.171266E+03 0.435E-02 0.31 0.0 T 2 -171.2663552 0.112781E-03 0.857E-02 0.27 1.0 T 3 -171.2665121 -0.156924E-03 0.193E-02 0.29 1.0 T 4 -171.2665074 0.466522E-05 0.182E-02 0.30 1.0 T 5 -171.2665138 -0.631266E-05 0.793E-03 0.29 1.1 T 6 -171.2665142 -0.418416E-06 0.398E-03 0.29 2.2 T 7 -171.2665143 -0.123053E-06 0.112E-03 0.29 8.0 T 8 -171.2665143 -0.909992E-08 0.769E-04 0.29 11.6 T 9 -171.2665143 -0.102224E-08 0.509E-04 0.29 17.5 T SCC iter. ... 0 min, 0.182 sec gradient ... 0 min, 0.106 sec * total energy : -168.5190938 Eh change -0.3566085E-03 Eh gradient norm : 0.0129144 Eh/α predicted -0.2637599E-03 ( -26.04%) displ. norm : 0.2983764 α lambda -0.5785167E-03 maximum displ.: 0.0969031 α in ANC's #22, #5, #11, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -171.2713711 -0.171271E+03 0.430E-02 0.32 0.0 T 2 -171.2713178 0.533625E-04 0.669E-02 0.29 1.0 T 3 -171.2714003 -0.825385E-04 0.210E-02 0.31 1.0 T 4 -171.2713888 0.115008E-04 0.174E-02 0.31 1.0 T 5 -171.2714004 -0.116111E-04 0.651E-03 0.31 1.4 T 6 -171.2714015 -0.102567E-05 0.309E-03 0.31 2.9 T 7 -171.2714015 -0.633684E-07 0.117E-03 0.31 7.6 T 8 -171.2714015 -0.275530E-07 0.650E-04 0.31 13.7 T 9 -171.2714016 -0.309214E-08 0.390E-04 0.31 22.8 T SCC iter. ... 0 min, 0.182 sec gradient ... 0 min, 0.075 sec * total energy : -168.5194673 Eh change -0.3735451E-03 Eh gradient norm : 0.0109228 Eh/α predicted -0.3150134E-03 ( -15.67%) displ. norm : 0.4912541 α lambda -0.5650196E-03 maximum displ.: 0.1833278 α in ANC's #5, #6, #3, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -171.2693946 -0.171269E+03 0.776E-02 0.39 0.0 T 2 -171.2693450 0.495836E-04 0.129E-01 0.37 1.0 T 3 -171.2694595 -0.114417E-03 0.309E-02 0.37 1.0 T 4 -171.2694593 0.110120E-06 0.251E-02 0.37 1.0 T 5 -171.2694607 -0.130969E-05 0.153E-02 0.38 1.0 T 6 -171.2694630 -0.231509E-05 0.263E-03 0.37 3.4 T 7 -171.2694630 -0.409028E-07 0.216E-03 0.37 4.1 T 8 -171.2694630 -0.102725E-07 0.130E-03 0.37 6.9 T 9 -171.2694630 -0.141842E-07 0.659E-04 0.37 13.5 T 10 -171.2694630 -0.450677E-08 0.279E-04 0.37 32.0 T SCC iter. ... 0 min, 0.215 sec gradient ... 0 min, 0.103 sec * total energy : -168.5197740 Eh change -0.3066836E-03 Eh gradient norm : 0.0127976 Eh/α predicted -0.3506894E-03 ( 14.35%) displ. norm : 0.2891540 α lambda -0.4888463E-03 maximum displ.: 0.1089740 α in ANC's #11, #21, #22, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -171.2712315 -0.171271E+03 0.385E-02 0.36 0.0 T 2 -171.2712285 0.302601E-05 0.406E-02 0.36 1.0 T 3 -171.2712342 -0.568986E-05 0.224E-02 0.36 1.0 T 4 -171.2712346 -0.434492E-06 0.132E-02 0.36 1.0 T 5 -171.2712358 -0.116965E-05 0.342E-03 0.36 2.6 T 6 -171.2712359 -0.150024E-06 0.150E-03 0.36 5.9 T 7 -171.2712359 -0.208309E-07 0.976E-04 0.36 9.1 T 8 -171.2712359 -0.345815E-08 0.293E-04 0.36 30.4 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.074 sec * total energy : -168.5200926 Eh change -0.3185712E-03 Eh gradient norm : 0.0062066 Eh/α predicted -0.2648641E-03 ( -16.86%) displ. norm : 0.3493979 α lambda -0.3064987E-03 maximum displ.: 0.1354979 α in ANC's #5, #21, #20, ... * RMSD in coord.: 0.4237674 α energy gain -0.2219165E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0025139790955326E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010040 0.010056 0.010133 0.010189 0.010243 0.010293 0.010369 0.010453 0.010499 0.010541 0.010616 Highest eigenvalues 2.017951 2.019836 2.020816 2.028589 2.032404 2.032789 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -171.2687732 -0.171269E+03 0.428E-02 0.37 0.0 T 2 -171.2687648 0.838351E-05 0.475E-02 0.37 1.0 T 3 -171.2687797 -0.149116E-04 0.225E-02 0.36 1.0 T 4 -171.2687807 -0.946824E-06 0.159E-02 0.37 1.0 T 5 -171.2687815 -0.875371E-06 0.526E-03 0.37 1.7 T 6 -171.2687818 -0.273060E-06 0.110E-03 0.37 8.1 T 7 -171.2687818 0.283768E-08 0.153E-03 0.37 5.8 T 8 -171.2687818 -0.106132E-07 0.314E-04 0.37 28.4 T 9 -171.2687818 -0.171224E-08 0.180E-04 0.37 49.4 T SCC iter. ... 0 min, 0.194 sec gradient ... 0 min, 0.109 sec * total energy : -168.5203334 Eh change -0.2407998E-03 Eh gradient norm : 0.0051561 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0935955 α lambda -0.1379984E-03 maximum displ.: 0.0681145 α in ANC's #17, #16, #26, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -171.2702573 -0.171270E+03 0.167E-02 0.36 0.0 T 2 -171.2702576 -0.349627E-06 0.177E-02 0.36 1.0 T 3 -171.2702593 -0.166779E-05 0.716E-03 0.36 1.2 T 4 -171.2702593 0.162719E-07 0.469E-03 0.36 1.9 T 5 -171.2702595 -0.169618E-06 0.266E-03 0.36 3.4 T 6 -171.2702595 -0.727464E-07 0.539E-04 0.36 16.5 T 7 -171.2702595 0.758007E-09 0.570E-04 0.36 15.6 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.078 sec * total energy : -168.5204504 Eh change -0.1170686E-03 Eh gradient norm : 0.0025579 Eh/α predicted -0.6979664E-04 ( -40.38%) displ. norm : 0.2445899 α lambda -0.2583167E-03 maximum displ.: 0.1547608 α in ANC's #17, #26, #16, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -171.2713165 -0.171271E+03 0.398E-02 0.35 0.0 T 2 -171.2713110 0.552880E-05 0.534E-02 0.35 1.0 T 3 -171.2713241 -0.131240E-04 0.158E-02 0.35 1.0 T 4 -171.2713225 0.160126E-05 0.147E-02 0.35 1.0 T 5 -171.2713248 -0.231533E-05 0.595E-03 0.35 1.5 T 6 -171.2713251 -0.307077E-06 0.124E-03 0.35 7.2 T 7 -171.2713251 0.168563E-08 0.107E-03 0.35 8.3 T 8 -171.2713251 -0.102795E-07 0.292E-04 0.35 30.5 T 9 -171.2713251 -0.134673E-08 0.220E-04 0.35 40.4 T SCC iter. ... 0 min, 0.200 sec gradient ... 0 min, 0.105 sec * total energy : -168.5206168 Eh change -0.1663992E-03 Eh gradient norm : 0.0040565 Eh/α predicted -0.1368972E-03 ( -17.73%) displ. norm : 0.2099171 α lambda -0.1515647E-03 maximum displ.: 0.1242812 α in ANC's #17, #26, #16, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -171.2707831 -0.171271E+03 0.310E-02 0.33 0.0 T 2 -171.2707806 0.244858E-05 0.310E-02 0.33 1.0 T 3 -171.2707896 -0.899060E-05 0.141E-02 0.33 1.0 T 4 -171.2707898 -0.189985E-06 0.141E-02 0.33 1.0 T 5 -171.2707911 -0.134618E-05 0.397E-03 0.33 2.2 T 6 -171.2707914 -0.245801E-06 0.119E-03 0.33 7.5 T 7 -171.2707914 -0.467099E-08 0.782E-04 0.33 11.4 T 8 -171.2707914 -0.400493E-08 0.296E-04 0.33 30.1 T SCC iter. ... 0 min, 0.184 sec gradient ... 0 min, 0.098 sec * total energy : -168.5207013 Eh change -0.8442294E-04 Eh gradient norm : 0.0053643 Eh/α predicted -0.7912860E-04 ( -6.27%) displ. norm : 0.1593279 α lambda -0.1014807E-03 maximum displ.: 0.0758809 α in ANC's #17, #26, #25, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -171.2709771 -0.171271E+03 0.177E-02 0.32 0.0 T 2 -171.2709734 0.363466E-05 0.189E-02 0.32 1.0 T 3 -171.2709795 -0.609596E-05 0.891E-03 0.32 1.0 T 4 -171.2709800 -0.517980E-06 0.804E-03 0.32 1.1 T 5 -171.2709805 -0.433577E-06 0.217E-03 0.32 4.1 T 6 -171.2709805 -0.398046E-07 0.759E-04 0.32 11.7 T 7 -171.2709805 -0.294636E-08 0.434E-04 0.32 20.5 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.106 sec * total energy : -168.5207816 Eh change -0.8038236E-04 Eh gradient norm : 0.0034705 Eh/α predicted -0.5202908E-04 ( -35.27%) displ. norm : 0.2795618 α lambda -0.1301450E-03 maximum displ.: 0.1378484 α in ANC's #17, #5, #25, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -171.2709067 -0.171271E+03 0.296E-02 0.31 0.0 T 2 -171.2708898 0.168811E-04 0.345E-02 0.32 1.0 T 3 -171.2709162 -0.263344E-04 0.152E-02 0.31 1.0 T 4 -171.2709177 -0.155543E-05 0.138E-02 0.31 1.0 T 5 -171.2709186 -0.869989E-06 0.369E-03 0.31 2.4 T 6 -171.2709187 -0.122280E-06 0.155E-03 0.31 5.8 T 7 -171.2709187 -0.182593E-07 0.797E-04 0.31 11.2 T 8 -171.2709187 -0.358074E-08 0.411E-04 0.31 21.7 T SCC iter. ... 0 min, 0.166 sec gradient ... 0 min, 0.104 sec * total energy : -168.5208767 Eh change -0.9501403E-04 Eh gradient norm : 0.0020639 Eh/α predicted -0.7015838E-04 ( -26.16%) displ. norm : 0.2646878 α lambda -0.9310121E-04 maximum displ.: 0.1214803 α in ANC's #17, #5, #3, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -171.2709551 -0.171271E+03 0.269E-02 0.31 0.0 T 2 -171.2709378 0.173071E-04 0.371E-02 0.32 1.0 T 3 -171.2709668 -0.290542E-04 0.142E-02 0.31 1.0 T 4 -171.2709657 0.110971E-05 0.105E-02 0.31 1.0 T 5 -171.2709673 -0.164393E-05 0.530E-03 0.32 1.7 T 6 -171.2709676 -0.290696E-06 0.211E-03 0.31 4.2 T 7 -171.2709677 -0.321378E-07 0.889E-04 0.31 10.0 T 8 -171.2709677 -0.857654E-08 0.526E-04 0.31 16.9 T SCC iter. ... 0 min, 0.167 sec gradient ... 0 min, 0.074 sec * total energy : -168.5209447 Eh change -0.6804622E-04 Eh gradient norm : 0.0028527 Eh/α predicted -0.4981608E-04 ( -26.79%) displ. norm : 0.2484877 α lambda -0.7556921E-04 maximum displ.: 0.1093099 α in ANC's #17, #5, #3, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -171.2709215 -0.171271E+03 0.247E-02 0.33 0.0 T 2 -171.2709110 0.104747E-04 0.359E-02 0.32 1.0 T 3 -171.2709328 -0.217761E-04 0.127E-02 0.32 1.0 T 4 -171.2709310 0.180329E-05 0.966E-03 0.32 1.0 T 5 -171.2709331 -0.211539E-05 0.609E-03 0.32 1.5 T 6 -171.2709335 -0.416387E-06 0.169E-03 0.32 5.3 T 7 -171.2709335 -0.196131E-07 0.103E-03 0.32 8.6 T 8 -171.2709335 -0.115800E-07 0.661E-04 0.32 13.5 T 9 -171.2709335 -0.152201E-08 0.385E-04 0.32 23.1 T SCC iter. ... 0 min, 0.180 sec gradient ... 0 min, 0.084 sec * total energy : -168.5210016 Eh change -0.5684903E-04 Eh gradient norm : 0.0033158 Eh/α predicted -0.4013543E-04 ( -29.40%) displ. norm : 0.2250758 α lambda -0.8371900E-04 maximum displ.: 0.0852482 α in ANC's #5, #3, #6, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -171.2722279 -0.171272E+03 0.245E-02 0.34 0.0 T 2 -171.2722237 0.420484E-05 0.390E-02 0.33 1.0 T 3 -171.2722379 -0.142427E-04 0.109E-02 0.33 1.0 T 4 -171.2722364 0.157239E-05 0.114E-02 0.34 1.0 T 5 -171.2722385 -0.213131E-05 0.540E-03 0.34 1.7 T 6 -171.2722387 -0.235713E-06 0.128E-03 0.34 7.0 T 7 -171.2722387 -0.773190E-08 0.915E-04 0.34 9.7 T 8 -171.2722387 -0.561980E-08 0.499E-04 0.34 17.8 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.079 sec * total energy : -168.5210450 Eh change -0.4342395E-04 Eh gradient norm : 0.0043726 Eh/α predicted -0.4398850E-04 ( 1.30%) displ. norm : 0.2599883 α lambda -0.7773140E-04 maximum displ.: 0.1201626 α in ANC's #17, #5, #3, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -171.2707218 -0.171271E+03 0.262E-02 0.35 0.0 T 2 -171.2707198 0.190811E-05 0.200E-02 0.35 1.0 T 3 -171.2707200 -0.125452E-06 0.241E-02 0.34 1.0 T 4 -171.2707314 -0.114565E-04 0.862E-03 0.35 1.0 T 5 -171.2707324 -0.956549E-06 0.550E-03 0.35 1.6 T 6 -171.2707328 -0.382696E-06 0.144E-03 0.34 6.2 T 7 -171.2707328 -0.178580E-07 0.113E-03 0.34 7.9 T 8 -171.2707328 -0.177803E-07 0.679E-04 0.34 13.1 T 9 -171.2707328 -0.218594E-08 0.310E-04 0.34 28.7 T SCC iter. ... 0 min, 0.202 sec gradient ... 0 min, 0.080 sec * total energy : -168.5210693 Eh change -0.2431252E-04 Eh gradient norm : 0.0038062 Eh/α predicted -0.4149374E-04 ( 70.67%) displ. norm : 0.0745284 α lambda -0.4656323E-04 maximum displ.: 0.0389342 α in ANC's #17, #26, #25, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -171.2716037 -0.171272E+03 0.129E-02 0.34 0.0 T 2 -171.2715940 0.965659E-05 0.260E-02 0.34 1.0 T 3 -171.2716087 -0.146879E-04 0.546E-03 0.34 1.6 T 4 -171.2716089 -0.215141E-06 0.380E-03 0.34 2.3 T 5 -171.2716090 -0.569862E-07 0.325E-03 0.34 2.7 T 6 -171.2716091 -0.137781E-06 0.105E-03 0.34 8.4 T 7 -171.2716091 -0.662715E-08 0.509E-04 0.34 17.5 T 8 -171.2716091 -0.336172E-08 0.245E-04 0.34 36.3 T SCC iter. ... 0 min, 0.352 sec gradient ... 0 min, 0.079 sec * total energy : -168.5211013 Eh change -0.3201234E-04 Eh gradient norm : 0.0014668 Eh/α predicted -0.2341093E-04 ( -26.87%) displ. norm : 0.1629165 α lambda -0.3814017E-04 maximum displ.: 0.0666036 α in ANC's #24, #3, #5, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -171.2720755 -0.171272E+03 0.242E-02 0.33 0.0 T 2 -171.2720678 0.770890E-05 0.424E-02 0.33 1.0 T 3 -171.2720795 -0.117176E-04 0.824E-03 0.33 1.1 T 4 -171.2720790 0.537663E-06 0.794E-03 0.33 1.1 T 5 -171.2720796 -0.604285E-06 0.247E-03 0.33 3.6 T 6 -171.2720797 -0.100553E-06 0.736E-04 0.33 12.1 T 7 -171.2720797 -0.348470E-08 0.407E-04 0.33 21.9 T SCC iter. ... 0 min, 0.145 sec gradient ... 0 min, 0.078 sec * total energy : -168.5211383 Eh change -0.3698348E-04 Eh gradient norm : 0.0024110 Eh/α predicted -0.1929623E-04 ( -47.82%) displ. norm : 0.1428809 α lambda -0.2648588E-04 maximum displ.: 0.0610385 α in ANC's #3, #5, #24, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -171.2719246 -0.171272E+03 0.145E-02 0.33 0.0 T 2 -171.2719237 0.884797E-06 0.198E-02 0.33 1.0 T 3 -171.2719253 -0.159895E-05 0.649E-03 0.33 1.4 T 4 -171.2719253 0.674155E-07 0.504E-03 0.33 1.8 T 5 -171.2719254 -0.157603E-06 0.129E-03 0.33 6.9 T 6 -171.2719254 -0.201274E-07 0.489E-04 0.33 18.2 T 7 -171.2719254 -0.438888E-09 0.367E-04 0.33 24.3 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.081 sec * total energy : -168.5211613 Eh change -0.2300743E-04 Eh gradient norm : 0.0020853 Eh/α predicted -0.1351411E-04 ( -41.26%) displ. norm : 0.3044701 α lambda -0.4769320E-04 maximum displ.: 0.1309812 α in ANC's #3, #5, #6, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -171.2713697 -0.171271E+03 0.295E-02 0.32 0.0 T 2 -171.2713667 0.297904E-05 0.375E-02 0.33 1.0 T 3 -171.2713724 -0.576459E-05 0.141E-02 0.32 1.0 T 4 -171.2713722 0.246740E-06 0.114E-02 0.32 1.0 T 5 -171.2713729 -0.711380E-06 0.265E-03 0.32 3.4 T 6 -171.2713730 -0.860741E-07 0.950E-04 0.32 9.4 T 7 -171.2713730 -0.126758E-08 0.752E-04 0.32 11.8 T SCC iter. ... 0 min, 0.271 sec gradient ... 0 min, 0.073 sec * total energy : -168.5211961 Eh change -0.3484769E-04 Eh gradient norm : 0.0013770 Eh/α predicted -0.2605860E-04 ( -25.22%) displ. norm : 0.3503904 α lambda -0.2372317E-04 maximum displ.: 0.1563832 α in ANC's #3, #5, #6, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -171.2708032 -0.171271E+03 0.313E-02 0.32 0.0 T 2 -171.2708010 0.225568E-05 0.347E-02 0.32 1.0 T 3 -171.2708060 -0.500018E-05 0.165E-02 0.32 1.0 T 4 -171.2708058 0.164780E-06 0.131E-02 0.32 1.0 T 5 -171.2708068 -0.955518E-06 0.307E-03 0.32 2.9 T 6 -171.2708069 -0.122434E-06 0.905E-04 0.32 9.8 T 7 -171.2708069 0.394493E-09 0.865E-04 0.32 10.3 T SCC iter. ... 0 min, 0.253 sec gradient ... 0 min, 0.081 sec * total energy : -168.5212186 Eh change -0.2250551E-04 Eh gradient norm : 0.0015680 Eh/α predicted -0.1251205E-04 ( -44.40%) displ. norm : 0.1210562 α lambda -0.1304051E-04 maximum displ.: 0.0607382 α in ANC's #3, #5, #6, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -171.2713854 -0.171271E+03 0.955E-03 0.32 0.0 T 2 -171.2713853 0.873711E-07 0.718E-03 0.31 1.2 T 3 -171.2713853 0.982668E-07 0.652E-03 0.32 1.4 T 4 -171.2713856 -0.368553E-06 0.150E-03 0.32 5.9 T 5 -171.2713857 -0.372720E-07 0.834E-04 0.32 10.7 T 6 -171.2713857 -0.445712E-08 0.180E-04 0.32 49.5 T SCC iter. ... 0 min, 0.189 sec gradient ... 0 min, 0.078 sec * total energy : -168.5212348 Eh change -0.1612557E-04 Eh gradient norm : 0.0011116 Eh/α predicted -0.6565365E-05 ( -59.29%) displ. norm : 0.2133216 α lambda -0.2372272E-04 maximum displ.: 0.1070508 α in ANC's #3, #5, #6, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -171.2717399 -0.171272E+03 0.179E-02 0.31 0.0 T 2 -171.2717381 0.181335E-05 0.177E-02 0.31 1.0 T 3 -171.2717401 -0.201766E-05 0.132E-02 0.31 1.0 T 4 -171.2717398 0.336701E-06 0.636E-03 0.31 1.4 T 5 -171.2717410 -0.119601E-05 0.166E-03 0.31 5.4 T 6 -171.2717410 -0.346388E-07 0.510E-04 0.31 17.5 T 7 -171.2717410 -0.238668E-08 0.341E-04 0.31 26.1 T SCC iter. ... 0 min, 0.256 sec gradient ... 0 min, 0.074 sec * total energy : -168.5212620 Eh change -0.2724166E-04 Eh gradient norm : 0.0014711 Eh/α predicted -0.1210416E-04 ( -55.57%) displ. norm : 0.2733752 α lambda -0.2406171E-04 maximum displ.: 0.1397860 α in ANC's #3, #5, #6, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -171.2718812 -0.171272E+03 0.214E-02 0.31 0.0 T 2 -171.2718806 0.609291E-06 0.144E-02 0.31 1.0 T 3 -171.2718767 0.392574E-05 0.186E-02 0.31 1.0 T 4 -171.2718816 -0.488173E-05 0.568E-03 0.31 1.6 T 5 -171.2718818 -0.264010E-06 0.693E-04 0.31 12.9 T 6 -171.2718819 -0.115980E-07 0.429E-04 0.31 20.8 T SCC iter. ... 0 min, 0.235 sec gradient ... 0 min, 0.078 sec * total energy : -168.5212897 Eh change -0.2766122E-04 Eh gradient norm : 0.0022022 Eh/α predicted -0.1243299E-04 ( -55.05%) displ. norm : 0.2042885 α lambda -0.2353139E-04 maximum displ.: 0.1055496 α in ANC's #3, #5, #6, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -171.2719767 -0.171272E+03 0.163E-02 0.31 0.0 T 2 -171.2719749 0.181644E-05 0.142E-02 0.31 1.0 T 3 -171.2719759 -0.968852E-06 0.128E-02 0.31 1.0 T 4 -171.2719767 -0.784771E-06 0.554E-03 0.31 1.6 T 5 -171.2719777 -0.980086E-06 0.741E-04 0.31 12.0 T 6 -171.2719777 -0.381607E-08 0.484E-04 0.31 18.4 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.077 sec * total energy : -168.5213096 Eh change -0.1991765E-04 Eh gradient norm : 0.0017368 Eh/α predicted -0.1226047E-04 ( -38.44%) displ. norm : 0.4308246 α lambda -0.3203601E-04 maximum displ.: 0.2225311 α in ANC's #3, #5, #6, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -171.2718337 -0.171272E+03 0.342E-02 0.31 0.0 T 2 -171.2718307 0.299635E-05 0.261E-02 0.31 1.0 T 3 -171.2718282 0.249662E-05 0.278E-02 0.31 1.0 T 4 -171.2718348 -0.660654E-05 0.978E-03 0.31 1.0 T 5 -171.2718360 -0.118530E-05 0.125E-03 0.31 7.1 T 6 -171.2718360 -0.484133E-07 0.808E-04 0.31 11.0 T 7 -171.2718360 -0.617541E-08 0.345E-04 0.31 25.8 T SCC iter. ... 0 min, 0.180 sec gradient ... 0 min, 0.092 sec * total energy : -168.5213433 Eh change -0.3370603E-04 Eh gradient norm : 0.0011333 Eh/α predicted -0.1733991E-04 ( -48.56%) displ. norm : 0.2684236 α lambda -0.1536977E-04 maximum displ.: 0.1426558 α in ANC's #3, #7, #6, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -171.2718383 -0.171272E+03 0.203E-02 0.31 0.0 T 2 -171.2718383 0.463824E-07 0.134E-02 0.31 1.0 T 3 -171.2718363 0.190701E-05 0.181E-02 0.31 1.0 T 4 -171.2718386 -0.220412E-05 0.334E-03 0.31 2.7 T 5 -171.2718387 -0.122746E-06 0.817E-04 0.31 10.9 T 6 -171.2718387 -0.175896E-07 0.324E-04 0.31 27.5 T SCC iter. ... 0 min, 0.147 sec gradient ... 0 min, 0.075 sec * total energy : -168.5213618 Eh change -0.1848840E-04 Eh gradient norm : 0.0011998 Eh/α predicted -0.7936113E-05 ( -57.08%) displ. norm : 0.2397634 α lambda -0.1684959E-04 maximum displ.: 0.1298913 α in ANC's #3, #7, #19, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -171.2721505 -0.171272E+03 0.184E-02 0.31 0.0 T 2 -171.2721503 0.163102E-06 0.116E-02 0.31 1.0 T 3 -171.2721462 0.407376E-05 0.159E-02 0.31 1.0 T 4 -171.2721507 -0.451527E-05 0.324E-03 0.31 2.8 T 5 -171.2721508 -0.615607E-07 0.967E-04 0.31 9.2 T 6 -171.2721508 -0.329403E-07 0.269E-04 0.31 33.2 T SCC iter. ... 0 min, 0.156 sec gradient ... 0 min, 0.100 sec * total energy : -168.5213824 Eh change -0.2058573E-04 Eh gradient norm : 0.0011624 Eh/α predicted -0.8642676E-05 ( -58.02%) displ. norm : 0.2748338 α lambda -0.1968005E-04 maximum displ.: 0.1505979 α in ANC's #3, #7, #1, ... * RMSD in coord.: 0.3598531 α energy gain -0.1289801E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0024504403099968E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010041 0.010057 0.010134 0.010189 0.010248 0.010303 0.010405 0.010457 0.010500 0.010553 0.010613 Highest eigenvalues 2.018317 2.020098 2.021861 2.029079 2.033225 2.033279 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -171.2719830 -0.171272E+03 0.229E-02 0.31 0.0 T 2 -171.2719821 0.911157E-06 0.153E-02 0.31 1.0 T 3 -171.2719768 0.524007E-05 0.171E-02 0.31 1.0 T 4 -171.2719836 -0.673584E-05 0.668E-03 0.31 1.3 T 5 -171.2719839 -0.309367E-06 0.148E-03 0.31 6.0 T 6 -171.2719840 -0.891898E-07 0.418E-04 0.31 21.3 T 7 -171.2719840 -0.504514E-09 0.278E-04 0.31 32.1 T SCC iter. ... 0 min, 0.157 sec gradient ... 0 min, 0.092 sec * total energy : -168.5214053 Eh change -0.2293548E-04 Eh gradient norm : 0.0013550 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0329834 α lambda -0.7435140E-05 maximum displ.: 0.0108486 α in ANC's #24, #7, #17, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -171.2722278 -0.171272E+03 0.592E-03 0.31 0.0 T 2 -171.2722277 0.959975E-07 0.663E-03 0.31 1.3 T 3 -171.2722280 -0.314909E-06 0.298E-03 0.31 3.0 T 4 -171.2722280 -0.927406E-08 0.230E-03 0.31 3.9 T 5 -171.2722281 -0.213976E-07 0.704E-04 0.31 12.7 T 6 -171.2722281 -0.501535E-08 0.326E-04 0.31 27.4 T SCC iter. ... 0 min, 0.171 sec gradient ... 0 min, 0.102 sec * total energy : -168.5214145 Eh change -0.9158047E-05 Eh gradient norm : 0.0004763 Eh/α predicted -0.4129749E-05 ( -54.91%) displ. norm : 0.0882599 α lambda -0.1347144E-04 maximum displ.: 0.0287909 α in ANC's #7, #3, #22, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -171.2721620 -0.171272E+03 0.153E-02 0.31 0.0 T 2 -171.2721608 0.114058E-05 0.175E-02 0.31 1.0 T 3 -171.2721631 -0.223292E-05 0.802E-03 0.31 1.1 T 4 -171.2721631 0.481288E-08 0.685E-03 0.31 1.3 T 5 -171.2721633 -0.232487E-06 0.136E-03 0.31 6.6 T 6 -171.2721633 -0.336684E-07 0.702E-04 0.31 12.7 T 7 -171.2721633 -0.491102E-08 0.256E-04 0.31 34.8 T SCC iter. ... 0 min, 0.177 sec gradient ... 0 min, 0.075 sec * total energy : -168.5214219 Eh change -0.7478972E-05 Eh gradient norm : 0.0016965 Eh/α predicted -0.6760755E-05 ( -9.60%) displ. norm : 0.0724454 α lambda -0.1230377E-04 maximum displ.: 0.0266146 α in ANC's #7, #3, #22, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -171.2718987 -0.171272E+03 0.138E-02 0.30 0.0 T 2 -171.2718976 0.104062E-05 0.170E-02 0.31 1.0 T 3 -171.2718994 -0.175435E-05 0.695E-03 0.30 1.3 T 4 -171.2718994 -0.558767E-07 0.337E-03 0.31 2.6 T 5 -171.2718995 -0.108777E-06 0.142E-03 0.31 6.3 T 6 -171.2718996 -0.173274E-07 0.396E-04 0.31 22.5 T 7 -171.2718996 -0.318920E-09 0.357E-04 0.31 25.0 T SCC iter. ... 0 min, 0.138 sec gradient ... 0 min, 0.075 sec * total energy : -168.5214273 Eh change -0.5373574E-05 Eh gradient norm : 0.0017681 Eh/α predicted -0.6167489E-05 ( 14.77%) displ. norm : 0.0251804 α lambda -0.8053257E-05 maximum displ.: 0.0091158 α in ANC's #3, #22, #7, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -171.2720552 -0.171272E+03 0.651E-03 0.31 0.0 T 2 -171.2720550 0.162098E-06 0.771E-03 0.31 1.2 T 3 -171.2720556 -0.537884E-06 0.352E-03 0.31 2.5 T 4 -171.2720556 -0.883841E-08 0.211E-03 0.31 4.2 T 5 -171.2720556 -0.255498E-07 0.110E-03 0.31 8.1 T 6 -171.2720556 -0.144553E-07 0.340E-04 0.31 26.2 T 7 -171.2720556 -0.129953E-08 0.154E-04 0.31 57.9 T SCC iter. ... 0 min, 0.176 sec gradient ... 0 min, 0.083 sec * total energy : -168.5214356 Eh change -0.8310923E-05 Eh gradient norm : 0.0006389 Eh/α predicted -0.4030425E-05 ( -51.50%) displ. norm : 0.0693760 α lambda -0.7432988E-05 maximum displ.: 0.0308532 α in ANC's #3, #22, #7, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -171.2723119 -0.171272E+03 0.926E-03 0.31 0.0 T 2 -171.2723119 0.536856E-07 0.846E-03 0.31 1.1 T 3 -171.2723121 -0.202044E-06 0.618E-03 0.31 1.4 T 4 -171.2723121 -0.693035E-07 0.276E-03 0.31 3.2 T 5 -171.2723122 -0.595479E-07 0.996E-04 0.31 8.9 T 6 -171.2723122 -0.789623E-08 0.262E-04 0.31 34.0 T SCC iter. ... 0 min, 0.150 sec gradient ... 0 min, 0.083 sec * total energy : -168.5214441 Eh change -0.8502273E-05 Eh gradient norm : 0.0007397 Eh/α predicted -0.3725149E-05 ( -56.19%) displ. norm : 0.1359155 α lambda -0.9061439E-05 maximum displ.: 0.0610883 α in ANC's #3, #7, #22, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -171.2722799 -0.171272E+03 0.170E-02 0.31 0.0 T 2 -171.2722799 0.591235E-07 0.131E-02 0.31 1.0 T 3 -171.2722797 0.151698E-06 0.133E-02 0.31 1.0 T 4 -171.2722802 -0.453407E-06 0.430E-03 0.31 2.1 T 5 -171.2722803 -0.121035E-06 0.107E-03 0.31 8.3 T 6 -171.2722803 -0.114142E-07 0.303E-04 0.31 29.4 T 7 -171.2722803 -0.266454E-09 0.243E-04 0.31 36.7 T SCC iter. ... 0 min, 0.168 sec gradient ... 0 min, 0.075 sec * total energy : -168.5214548 Eh change -0.1064327E-04 Eh gradient norm : 0.0011783 Eh/α predicted -0.4568404E-05 ( -57.08%) displ. norm : 0.1867826 α lambda -0.1013083E-04 maximum displ.: 0.0860119 α in ANC's #3, #7, #22, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -171.2722851 -0.171272E+03 0.238E-02 0.32 0.0 T 2 -171.2722847 0.366404E-06 0.188E-02 0.31 1.0 T 3 -171.2722844 0.306998E-06 0.190E-02 0.32 1.0 T 4 -171.2722854 -0.985389E-06 0.512E-03 0.31 1.7 T 5 -171.2722856 -0.194996E-06 0.999E-04 0.31 8.9 T 6 -171.2722856 -0.122918E-07 0.363E-04 0.31 24.6 T SCC iter. ... 0 min, 0.139 sec gradient ... 0 min, 0.083 sec * total energy : -168.5214663 Eh change -0.1149799E-04 Eh gradient norm : 0.0011093 Eh/α predicted -0.5148077E-05 ( -55.23%) displ. norm : 0.1770578 α lambda -0.8167272E-05 maximum displ.: 0.0848187 α in ANC's #3, #7, #22, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -171.2722175 -0.171272E+03 0.233E-02 0.32 0.0 T 2 -171.2722171 0.379338E-06 0.186E-02 0.32 1.0 T 3 -171.2722168 0.318082E-06 0.186E-02 0.32 1.0 T 4 -171.2722177 -0.929537E-06 0.413E-03 0.32 2.2 T 5 -171.2722178 -0.125364E-06 0.751E-04 0.32 11.9 T 6 -171.2722178 -0.617143E-08 0.305E-04 0.32 29.2 T SCC iter. ... 0 min, 0.149 sec gradient ... 0 min, 0.084 sec * total energy : -168.5214756 Eh change -0.9283356E-05 Eh gradient norm : 0.0006141 Eh/α predicted -0.4140982E-05 ( -55.39%) displ. norm : 0.1578191 α lambda -0.7303762E-05 maximum displ.: 0.0794392 α in ANC's #3, #7, #19, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -171.2722555 -0.171272E+03 0.221E-02 0.32 0.0 T 2 -171.2722550 0.530467E-06 0.192E-02 0.32 1.0 T 3 -171.2722551 -0.120388E-06 0.165E-02 0.32 1.0 T 4 -171.2722558 -0.675126E-06 0.291E-03 0.32 3.1 T 5 -171.2722559 -0.683683E-07 0.743E-04 0.32 12.0 T 6 -171.2722559 -0.555804E-08 0.248E-04 0.32 36.0 T SCC iter. ... 0 min, 0.148 sec gradient ... 0 min, 0.083 sec * total energy : -168.5214841 Eh change -0.8538730E-05 Eh gradient norm : 0.0004525 Eh/α predicted -0.3694399E-05 ( -56.73%) displ. norm : 0.1513261 α lambda -0.8055056E-05 maximum displ.: 0.0791562 α in ANC's #3, #19, #7, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -171.2722783 -0.171272E+03 0.220E-02 0.32 0.0 T 2 -171.2722778 0.428939E-06 0.183E-02 0.32 1.0 T 3 -171.2722778 0.375773E-07 0.167E-02 0.32 1.0 T 4 -171.2722785 -0.699397E-06 0.340E-03 0.32 2.6 T 5 -171.2722786 -0.102745E-06 0.873E-04 0.32 10.2 T 6 -171.2722786 -0.103238E-07 0.266E-04 0.32 33.5 T SCC iter. ... 0 min, 0.147 sec gradient ... 0 min, 0.083 sec * total energy : -168.5214939 Eh change -0.9816759E-05 Eh gradient norm : 0.0007915 Eh/α predicted -0.4069612E-05 ( -58.54%) displ. norm : 0.1452636 α lambda -0.9275841E-05 maximum displ.: 0.0770526 α in ANC's #3, #19, #7, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -171.2721990 -0.171272E+03 0.210E-02 0.32 0.0 T 2 -171.2721989 0.134121E-06 0.153E-02 0.32 1.0 T 3 -171.2721982 0.621027E-06 0.176E-02 0.32 1.0 T 4 -171.2721992 -0.961439E-06 0.271E-03 0.32 3.3 T 5 -171.2721993 -0.785196E-07 0.756E-04 0.32 11.8 T 6 -171.2721993 -0.951866E-08 0.235E-04 0.32 37.8 T SCC iter. ... 0 min, 0.148 sec gradient ... 0 min, 0.084 sec * total energy : -168.5215054 Eh change -0.1146648E-04 Eh gradient norm : 0.0009918 Eh/α predicted -0.4684124E-05 ( -59.15%) displ. norm : 0.1689681 α lambda -0.1078445E-04 maximum displ.: 0.0894453 α in ANC's #3, #19, #1, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -171.2720719 -0.171272E+03 0.237E-02 0.31 0.0 T 2 -171.2720718 0.950154E-07 0.152E-02 0.31 1.0 T 3 -171.2720678 0.403255E-05 0.222E-02 0.32 1.0 T 4 -171.2720722 -0.443622E-05 0.277E-03 0.31 3.2 T 5 -171.2720723 -0.123363E-06 0.114E-03 0.31 7.8 T 6 -171.2720723 -0.110969E-07 0.264E-04 0.31 33.7 T 7 -171.2720723 -0.311900E-09 0.257E-04 0.31 34.7 T SCC iter. ... 0 min, 0.170 sec gradient ... 0 min, 0.112 sec * total energy : -168.5215183 Eh change -0.1290929E-04 Eh gradient norm : 0.0008098 Eh/α predicted -0.5461093E-05 ( -57.70%) displ. norm : 0.1710628 α lambda -0.9429271E-05 maximum displ.: 0.0924675 α in ANC's #3, #19, #1, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -171.2719991 -0.171272E+03 0.234E-02 0.31 0.0 T 2 -171.2719988 0.345701E-06 0.161E-02 0.31 1.0 T 3 -171.2719944 0.433096E-05 0.261E-02 0.31 1.0 T 4 -171.2719991 -0.464327E-05 0.400E-03 0.31 2.2 T 5 -171.2719996 -0.521947E-06 0.723E-04 0.31 12.3 T 6 -171.2719996 -0.216054E-07 0.449E-04 0.31 19.9 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.103 sec * total energy : -168.5215293 Eh change -0.1099844E-04 Eh gradient norm : 0.0005406 Eh/α predicted -0.4778827E-05 ( -56.55%) displ. norm : 0.1489683 α lambda -0.7282887E-05 maximum displ.: 0.0825819 α in ANC's #3, #19, #1, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -171.2721309 -0.171272E+03 0.198E-02 0.31 0.0 T 2 -171.2721302 0.703472E-06 0.155E-02 0.31 1.0 T 3 -171.2721291 0.107180E-05 0.182E-02 0.31 1.0 T 4 -171.2721310 -0.185062E-05 0.387E-03 0.31 2.3 T 5 -171.2721313 -0.368895E-06 0.107E-03 0.31 8.3 T 6 -171.2721314 -0.141126E-07 0.313E-04 0.31 28.5 T 7 -171.2721314 -0.416264E-09 0.247E-04 0.31 36.0 T SCC iter. ... 0 min, 0.189 sec gradient ... 0 min, 0.099 sec * total energy : -168.5215378 Eh change -0.8512444E-05 Eh gradient norm : 0.0003714 Eh/α predicted -0.3678929E-05 ( -56.78%) displ. norm : 0.1390053 α lambda -0.6445951E-05 maximum displ.: 0.0789566 α in ANC's #3, #19, #1, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -171.2722227 -0.171272E+03 0.184E-02 0.31 0.0 T 2 -171.2722218 0.928420E-06 0.178E-02 0.31 1.0 T 3 -171.2722226 -0.853632E-06 0.129E-02 0.31 1.0 T 4 -171.2722229 -0.302962E-06 0.496E-03 0.31 1.8 T 5 -171.2722232 -0.234460E-06 0.109E-03 0.31 8.2 T 6 -171.2722232 -0.145839E-07 0.217E-04 0.31 41.1 T 7 -171.2722232 0.996181E-10 0.232E-04 0.31 38.4 T SCC iter. ... 0 min, 0.147 sec gradient ... 0 min, 0.074 sec * total energy : -168.5215453 Eh change -0.7531814E-05 Eh gradient norm : 0.0004937 Eh/α predicted -0.3254257E-05 ( -56.79%) displ. norm : 0.1425056 α lambda -0.6446520E-05 maximum displ.: 0.0823373 α in ANC's #3, #19, #1, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -171.2723067 -0.171272E+03 0.174E-02 0.31 0.0 T 2 -171.2723062 0.453763E-06 0.149E-02 0.31 1.0 T 3 -171.2723064 -0.165664E-06 0.125E-02 0.31 1.0 T 4 -171.2723069 -0.476203E-06 0.445E-03 0.31 2.0 T 5 -171.2723070 -0.884870E-07 0.517E-04 0.31 17.2 T 6 -171.2723070 -0.287770E-08 0.242E-04 0.31 36.8 T SCC iter. ... 0 min, 0.148 sec gradient ... 0 min, 0.078 sec * total energy : -168.5215528 Eh change -0.7507442E-05 Eh gradient norm : 0.0005599 Eh/α predicted -0.3253164E-05 ( -56.67%) displ. norm : 0.1449965 α lambda -0.6524624E-05 maximum displ.: 0.0848906 α in ANC's #3, #1, #19, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -171.2723804 -0.171272E+03 0.161E-02 0.31 0.0 T 2 -171.2723802 0.204323E-06 0.124E-02 0.31 1.0 T 3 -171.2723800 0.187208E-06 0.122E-02 0.31 1.0 T 4 -171.2723805 -0.537475E-06 0.290E-03 0.31 3.1 T 5 -171.2723806 -0.426475E-07 0.370E-04 0.31 24.1 T 6 -171.2723806 -0.179074E-08 0.252E-04 0.31 35.3 T SCC iter. ... 0 min, 0.148 sec gradient ... 0 min, 0.108 sec * total energy : -168.5215605 Eh change -0.7702742E-05 Eh gradient norm : 0.0005695 Eh/α predicted -0.3296188E-05 ( -57.21%) displ. norm : 0.1557163 α lambda -0.7104806E-05 maximum displ.: 0.0910580 α in ANC's #3, #1, #19, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -171.2724326 -0.171272E+03 0.153E-02 0.31 0.0 T 2 -171.2724323 0.258553E-06 0.103E-02 0.31 1.0 T 3 -171.2724303 0.199439E-05 0.140E-02 0.31 1.0 T 4 -171.2724327 -0.240922E-05 0.360E-03 0.31 2.5 T 5 -171.2724328 -0.123144E-06 0.725E-04 0.31 12.3 T 6 -171.2724328 -0.541377E-08 0.429E-04 0.31 20.8 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.074 sec * total energy : -168.5215689 Eh change -0.8358655E-05 Eh gradient norm : 0.0004620 Eh/α predicted -0.3594816E-05 ( -56.99%) displ. norm : 0.1802006 α lambda -0.7907736E-05 maximum displ.: 0.1052212 α in ANC's #3, #1, #19, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -171.2723536 -0.171272E+03 0.165E-02 0.31 0.0 T 2 -171.2723531 0.504556E-06 0.126E-02 0.31 1.0 T 3 -171.2723521 0.101020E-05 0.161E-02 0.31 1.0 T 4 -171.2723534 -0.139921E-05 0.409E-03 0.31 2.2 T 5 -171.2723540 -0.552514E-06 0.100E-03 0.31 8.9 T 6 -171.2723540 -0.133970E-07 0.412E-04 0.31 21.6 T 7 -171.2723540 0.258723E-09 0.334E-04 0.31 26.7 T SCC iter. ... 0 min, 0.221 sec gradient ... 0 min, 0.084 sec * total energy : -168.5215780 Eh change -0.9115297E-05 Eh gradient norm : 0.0004284 Eh/α predicted -0.4013735E-05 ( -55.97%) displ. norm : 0.1799973 α lambda -0.7477625E-05 maximum displ.: 0.1049520 α in ANC's #3, #1, #19, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -171.2723414 -0.171272E+03 0.153E-02 0.31 0.0 T 2 -171.2723411 0.289436E-06 0.121E-02 0.31 1.0 T 3 -171.2723407 0.346705E-06 0.134E-02 0.31 1.0 T 4 -171.2723415 -0.808281E-06 0.376E-03 0.31 2.4 T 5 -171.2723417 -0.182908E-06 0.106E-03 0.31 8.4 T 6 -171.2723417 -0.105507E-07 0.436E-04 0.31 20.4 T 7 -171.2723417 -0.125448E-08 0.252E-04 0.31 35.4 T SCC iter. ... 0 min, 0.181 sec gradient ... 0 min, 0.087 sec * total energy : -168.5215867 Eh change -0.8701271E-05 Eh gradient norm : 0.0004967 Eh/α predicted -0.3796760E-05 ( -56.37%) displ. norm : 0.1714365 α lambda -0.7104701E-05 maximum displ.: 0.1000003 α in ANC's #3, #1, #19, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -171.2723292 -0.171272E+03 0.139E-02 0.31 0.0 T 2 -171.2723290 0.264568E-06 0.119E-02 0.31 1.0 T 3 -171.2723291 -0.136206E-06 0.105E-02 0.31 1.0 T 4 -171.2723295 -0.347515E-06 0.386E-03 0.31 2.3 T 5 -171.2723295 -0.954591E-07 0.957E-04 0.31 9.3 T 6 -171.2723296 -0.869588E-08 0.386E-04 0.31 23.1 T SCC iter. ... 0 min, 0.209 sec gradient ... 0 min, 0.102 sec * total energy : -168.5215953 Eh change -0.8610170E-05 Eh gradient norm : 0.0005982 Eh/α predicted -0.3600467E-05 ( -58.18%) displ. norm : 0.2123508 α lambda -0.8888638E-05 maximum displ.: 0.1235049 α in ANC's #3, #1, #19, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -171.2722531 -0.171272E+03 0.160E-02 0.31 0.0 T 2 -171.2722530 0.122380E-06 0.120E-02 0.31 1.0 T 3 -171.2722528 0.243194E-06 0.117E-02 0.31 1.0 T 4 -171.2722534 -0.670256E-06 0.301E-03 0.31 3.0 T 5 -171.2722535 -0.589479E-07 0.976E-04 0.31 9.1 T 6 -171.2722535 -0.753099E-08 0.313E-04 0.31 28.4 T SCC iter. ... 0 min, 0.177 sec gradient ... 0 min, 0.099 sec * total energy : -168.5216063 Eh change -0.1096800E-04 Eh gradient norm : 0.0005953 Eh/α predicted -0.4536082E-05 ( -58.64%) displ. norm : 0.2734559 α lambda -0.1088747E-04 maximum displ.: 0.1597013 α in ANC's #3, #1, #19, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -171.2721267 -0.171272E+03 0.195E-02 0.31 0.0 T 2 -171.2721266 0.480194E-07 0.136E-02 0.31 1.0 T 3 -171.2721259 0.743589E-06 0.143E-02 0.31 1.0 T 4 -171.2721270 -0.117608E-05 0.292E-03 0.31 3.1 T 5 -171.2721271 -0.973485E-07 0.108E-03 0.31 8.2 T 6 -171.2721272 -0.107301E-07 0.296E-04 0.31 30.1 T 7 -171.2721272 -0.437069E-09 0.359E-04 0.31 24.8 T SCC iter. ... 0 min, 0.401 sec gradient ... 0 min, 0.087 sec * total energy : -168.5216195 Eh change -0.1318301E-04 Eh gradient norm : 0.0005137 Eh/α predicted -0.5626986E-05 ( -57.32%) displ. norm : 0.3013925 α lambda -0.1132130E-04 maximum displ.: 0.1772410 α in ANC's #3, #1, #19, ... * RMSD in coord.: 0.2755911 α energy gain -0.2371044E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0023014556544727E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010039 0.010057 0.010134 0.010187 0.010249 0.010310 0.010407 0.010450 0.010498 0.010582 0.010625 Highest eigenvalues 2.018621 2.020241 2.022047 2.029288 2.032754 2.033051 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -171.2720530 -0.171272E+03 0.206E-02 0.30 0.0 T 2 -171.2720529 0.821597E-07 0.151E-02 0.30 1.0 T 3 -171.2720525 0.379885E-06 0.154E-02 0.30 1.0 T 4 -171.2720534 -0.856894E-06 0.398E-03 0.30 2.2 T 5 -171.2720535 -0.954092E-07 0.941E-04 0.30 9.5 T 6 -171.2720535 -0.106612E-07 0.464E-04 0.30 19.2 T SCC iter. ... 0 min, 0.278 sec gradient ... 0 min, 0.077 sec * total energy : -168.5216333 Eh change -0.1380947E-04 Eh gradient norm : 0.0005078 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0238915 α lambda -0.2982342E-06 maximum displ.: 0.0093439 α in ANC's #17, #16, #9, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -171.2723526 -0.171272E+03 0.487E-03 0.30 0.0 T 2 -171.2723525 0.150432E-06 0.686E-03 0.30 1.3 T 3 -171.2723527 -0.265639E-06 0.197E-03 0.30 4.5 T 4 -171.2723527 0.653830E-08 0.137E-03 0.30 6.5 T 5 -171.2723527 -0.126708E-07 0.455E-04 0.30 19.6 T 6 -171.2723527 -0.207243E-08 0.144E-04 0.30 61.8 T SCC iter. ... 0 min, 0.334 sec gradient ... 0 min, 0.091 sec * total energy : -168.5216380 Eh change -0.4713293E-05 Eh gradient norm : 0.0003400 Eh/α predicted -0.2005243E-05 ( -57.46%) displ. norm : 0.0967217 α lambda -0.1203453E-04 maximum displ.: 0.0374774 α in ANC's #17, #16, #9, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 68 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0237371 Eh -14.8952 kcal/mol total RMSD : 0.8561793 a0 0.4531 Å total power (kW/mol): -0.9164954 (step) -2.8840 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 21.609 sec optimizer setup ... 0 min, 0.001 sec ( 0.004%) model hessian ... 0 min, 0.505 sec ( 2.336%) ANC generation ... 0 min, 0.115 sec ( 0.532%) coordinate transformation ... 0 min, 0.008 sec ( 0.039%) single point calculation ... 0 min, 20.766 sec ( 96.098%) optimization log ... 0 min, 0.161 sec ( 0.744%) hessian update ... 0 min, 0.010 sec ( 0.045%) rational function ... 0 min, 0.023 sec ( 0.108%) ================ final structure: ================ 126 xtb: 6.5.1 (b24c23e) N -3.54809700972288 -3.45838140734769 1.95483494781194 C -3.01200894263489 -4.35935250671140 0.95633484147707 C -2.62465243630647 -5.69077523185999 1.60449424537345 N -3.58006594035682 -6.04554511144100 2.64409756829639 C -4.83501454101378 -6.51887300317782 2.06778279427438 C -5.94310123344958 -6.29833260482742 3.09295335232997 N -5.70393053844734 -5.01480248460030 3.71180097294031 Mo -3.93414681396936 -4.15414864994868 3.78255977598174 N -2.94508989313826 -5.20544474388654 5.13368978194820 C -2.17762143729056 -6.31740207844869 4.62867161650568 C -3.01870558771472 -7.03077391923169 3.56611509159351 H -1.91119692943624 -7.03735182391513 5.41224847642782 H -1.22680308572693 -5.97895128896924 4.17932454767005 H -3.84460060641908 -7.53129362748776 4.07836708151019 H -2.42736677893817 -7.78909864942193 3.02849473115398 H -6.91527404991960 -6.33599250731622 2.58141431659154 H -5.94145918828337 -7.11187157308933 3.84277298596900 H -5.05811892630396 -5.90590793799950 1.19084724974672 H -4.76508452009329 -7.57297452495046 1.75541352446129 H -2.11159598931492 -3.95088728944255 0.47397220258690 H -3.75045107846821 -4.53485078722155 0.15000812964926 H -1.64494464755020 -5.56920017917804 2.07274761275339 H -2.54910790947751 -6.48398010984778 0.84065457797274 C -3.61642633344201 -1.73135813571917 0.12636767729626 C -3.44629284848724 -2.05621091624092 1.61772492088695 C -2.12982249659213 -1.40713177045867 2.16891064320464 C -0.88741817857994 -2.16040714823030 1.82724899084692 C -0.49358198765287 -3.22873293207488 2.63081171927966 C 0.63287183794724 -3.96647458017170 2.32384518781803 C 1.41580075286185 -3.64635052085737 1.21649641150317 C 2.64040500597298 -4.46355240733388 0.89440030702221 C 3.48949901263379 -4.72163387165112 2.11131409459395 C 3.89436138449428 -3.66188675096392 2.91565062993878 C 4.67107118519842 -3.88422422751327 4.03822087348968 C 5.06111986718950 -5.17110022177630 4.37145832376309 C 4.66736168243761 -6.23159870029871 3.57414022192440 C 3.88428219616626 -6.00812998667296 2.45390833801006 C 1.03934146066764 -2.56612733951479 0.43146550029486 C -0.09633243045150 -1.83206620651441 0.73009157415539 C -7.73300951674900 -5.24316595791465 5.15190328729510 C -6.88374525650999 -4.36435865013593 4.22369864037682 C -7.75340790775429 -3.77494284528440 3.07470227113251 C -8.70416097704299 -2.73980032797330 3.58698146753616 C -10.05039929538972 -3.02255424332504 3.78809917428692 C -10.90702219801632 -2.06710458891634 4.30143490958076 C -10.44285778939425 -0.80018423371589 4.63434835857229 C -11.38932026270657 0.22516924420707 5.20321077897560 C -12.08256635337055 -0.29804257220385 6.43433888895744 C -13.46677243889384 -0.37746347061341 6.50448372850684 C -14.08983850817219 -0.87091667590852 7.63869897712021 C -13.33375276249111 -1.29418027825089 8.71785364762466 C -11.95136092705249 -1.21998154668613 8.65701017805024 C -11.33170794228061 -0.72553837383195 7.52405437487151 C -9.09870278009573 -0.51455255107856 4.43328915973678 C -8.24405370810269 -1.46960343729776 3.91424131317172 C -3.42218834104083 -6.13694562871586 7.38499779552219 C -2.88703874204900 -4.96069028269027 6.55141119826518 C -1.49761819845491 -4.46049250458526 7.06577677709459 C -0.36062627003869 -5.43411771775234 7.01988722983308 C -0.22031453502787 -6.43363012471971 7.97798310748194 C 0.83130111677039 -7.33137214380391 7.92205020634411 C 1.78719364839814 -7.24992308191017 6.91878847739239 C 2.93916302943274 -8.21337784645249 6.85564051746061 C 4.26948774009033 -7.57880135551469 7.18185576634634 C 5.44170486943040 -8.12684880716432 6.67374313015910 C 6.67374782819681 -7.58002829257999 6.98550878892811 C 6.75171152766149 -6.47288321460006 7.81424388089408 C 5.59019462767255 -5.92174232883618 8.32830127155308 C 4.35892161360627 -6.47181015786029 8.01582382068445 C 1.67225288934951 -6.22928538189922 5.98039573566343 C 0.61928101017324 -5.33755125163494 6.03535162955095 H -4.50998042122102 -2.21529717327360 -0.26334165381911 H -2.75806963259799 -2.05315666227521 -0.45745255353940 H -3.73062612426324 -0.65654926350124 0.00254448498475 H -4.26647703905451 -1.55211098514858 2.15013065038857 H -2.07328588741341 -0.38154966715608 1.79827018371916 H -2.23530634992193 -1.39640359382284 3.25689150131440 H -1.10628177024814 -3.47455838124800 3.49841396651941 H 0.93081979171285 -4.79473719848599 2.95272159991279 H 3.23755145345945 -3.93741338251389 0.14373238950015 H 2.33207488782773 -5.41949853844525 0.45915590832148 H 3.58909577627896 -2.65688268750231 2.65961984628756 H 4.97321163853096 -3.05209038114683 4.65791588088144 H 5.66081417684693 -5.35000199071379 5.25128194800748 H 4.96867139275675 -7.23661858399699 3.83161091837501 H 3.57643181068285 -6.84391838665640 1.83993892695799 H 1.64169211178633 -2.29031665695752 -0.42389721244277 H -0.36773574229300 -0.99115341241879 0.10682080662733 H -7.10355295879461 -5.65665855318913 5.93771448020127 H -8.51425161485599 -4.64234025387054 5.61171599648549 H -8.20239893519782 -6.06093806025797 4.60910657308977 H -6.51582378133020 -3.51588103206068 4.81518320264972 H -7.05794535477749 -3.32453299616501 2.35754591506796 H -8.30625368707072 -4.57471102993782 2.57828247526522 H -10.43337235843667 -4.00211018174415 3.53779147511222 H -11.95058800080295 -2.30565787441413 4.45210740597422 H -10.83311328075479 1.13178444392560 5.45581008380635 H -12.13644031879119 0.48817615091069 4.44941820401366 H -14.06526553604852 -0.05077075185319 5.66496732027019 H -15.16857812651521 -0.92614621450099 7.67798519728956 H -13.81830270059113 -1.68141827690999 9.60260684476359 H -11.35468593803469 -1.54930918291809 9.49579499771438 H -10.25293749401486 -0.67379527658102 7.47713000979364 H -8.71701020436917 0.46680269441144 4.68123247506974 H -7.20049895401888 -1.23263404343922 3.75401268722117 H -4.40130186364797 -6.42314538529818 7.00309701609229 H -2.76492264292164 -7.00174322543167 7.34063765596456 H -3.52921715318319 -5.83707231615920 8.42486410312353 H -3.56991219333495 -4.11660514663603 6.71637533197755 H -1.24867801296894 -3.58358242107315 6.46150767375282 H -1.64581919107293 -4.13242223469099 8.09778655976457 H -0.93263523642957 -6.50355499969310 8.78723683710147 H 0.91469855409648 -8.10070693852111 8.67830050927445 H 2.99509562401555 -8.64962755314846 5.85420240945268 H 2.76748545731414 -9.03252469625129 7.56198693082855 H 5.38932994829607 -8.99395335160938 6.02911211891451 H 7.57542579196936 -8.01582949689269 6.57860067130962 H 7.71256026565863 -6.04152083960634 8.05605232991947 H 5.64201490003366 -5.05770533778436 8.97570675429011 H 3.45727545062975 -6.03424117265012 8.41959167466615 H 2.42608874454278 -6.12850215171471 5.21153223845349 H 0.55761860379276 -4.53957287158560 5.30857711870680 N -3.91031724939068 -2.60525978889154 4.66639048605700 N -4.21144671977315 -1.55281144813320 5.45799287630173 H -5.20702145427544 -1.31699933199879 5.46137210981384 H -3.64416166850919 -0.72432352230570 5.27844733040565 Bond Distances (Angstroems) --------------------------- N1-C2=1.4478 N1-Mo8=1.9934 N1-C25=1.4457 C2-N1=1.4478 C2-C3=1.5306 C2-H20=1.1001 C2-H21=1.1074 C3-C2=1.5306 C3-N4=1.4558 C3-H22=1.0926 C3-H23=1.1038 N4-C3=1.4558 N4-C5=1.4598 N4-Mo8=2.2358 N4-C11=1.4615 C5-N4=1.4598 C5-C6=1.5256 C5-H18=1.0929 C5-H19=1.1016 C6-C5=1.5256 C6-N7=1.4449 C6-H16=1.0992 C6-H17=1.1064 N7-C6=1.4449 N7-Mo8=1.9692 N7-C41=1.4412 Mo8-N1=1.9934 Mo8-N4=2.2358 Mo8-N7=1.9692 Mo8-N9=1.9771 Mo8-N123=1.7835 N9-Mo8=1.9771 N9-C10=1.4424 N9-C57=1.4399 C10-N9=1.4424 C10-C11=1.5315 C10-H12=1.0970 C10-H13=1.1048 C11-N4=1.4615 C11-C10=1.5315 C11-H14=1.0932 C11-H15=1.1017 H12-C10=1.0970 H13-C10=1.1048 H14-C11=1.0932 H15-C11=1.1017 H16-C6=1.0992 H17-C6=1.1064 H18-C5=1.0929 H19-C5=1.1016 H20-C2=1.1001 H21-C2=1.1074 H22-C3=1.0926 H23-C3=1.1038 C24-C25=1.5358 C24-H72=1.0884 C24-H73=1.0868 C24-H74=1.0879 C25-N1=1.4457 C25-C24=1.5358 C25-C26=1.5679 C25-H75=1.1001 C26-C25=1.5679 C26-C27=1.4926 C26-H76=1.0920 C26-H77=1.0931 C27-C26=1.4926 C27-C28=1.3936 C27-C39=1.3919 C28-C27=1.3936 C28-C29=1.3811 C28-H78=1.0902 C29-C28=1.3811 C29-C30=1.3934 C29-H79=1.0818 C30-C29=1.3934 C30-C31=1.5071 C30-C38=1.3874 C31-C30=1.5071 C31-C32=1.5061 C31-H80=1.0940 C31-H81=1.0947 C32-C31=1.5061 C32-C33=1.3907 C32-C37=1.3886 C33-C32=1.3907 C33-C34=1.3831 C33-H82=1.0811 C34-C33=1.3831 C34-C35=1.3854 C34-H83=1.0806 C35-C34=1.3854 C35-C36=1.3840 C35-H84=1.0797 C36-C35=1.3840 C36-C37=1.3849 C36-H85=1.0803 C37-C32=1.3886 C37-C36=1.3849 C37-H86=1.0818 C38-C30=1.3874 C38-C39=1.3848 C38-H87=1.0819 C39-C27=1.3919 C39-C38=1.3848 C39-H88=1.0813 C40-C41=1.5346 C40-H89=1.0884 C40-H90=1.0875 C40-H91=1.0880 C41-N7=1.4412 C41-C40=1.5346 C41-C42=1.5569 C41-H92=1.0978 C42-C41=1.5569 C42-C43=1.4960 C42-H93=1.0958 C42-H94=1.0917 C43-C42=1.4960 C43-C44=1.3902 C43-C55=1.3900 C44-C43=1.3902 C44-C45=1.3821 C44-H95=1.0811 C45-C44=1.3821 C45-C46=1.3897 C45-H96=1.0810 C46-C45=1.3897 C46-C47=1.5069 C46-C54=1.3888 C47-C46=1.5069 C47-C48=1.5067 C47-H97=1.0932 C47-H98=1.0934 C48-C47=1.5067 C48-C49=1.3883 C48-C53=1.3907 C49-C48=1.3883 C49-C50=1.3850 C49-H99=1.0815 C50-C49=1.3850 C50-C51=1.3840 C50-H100=1.0809 C51-C50=1.3840 C51-C52=1.3857 C51-H101=1.0805 C52-C51=1.3857 C52-C53=1.3828 C52-H102=1.0808 C53-C48=1.3907 C53-C52=1.3828 C53-H103=1.0810 C54-C46=1.3888 C54-C55=1.3827 C54-H104=1.0818 C55-C43=1.3900 C55-C54=1.3827 C55-H105=1.0821 C56-C57=1.5378 C56-H106=1.0892 C56-H107=1.0871 C56-H108=1.0875 C57-N9=1.4399 C57-C56=1.5378 C57-C58=1.5637 C57-H109=1.0982 C58-C57=1.5637 C58-C59=1.4976 C58-H110=1.0937 C58-H111=1.0930 C59-C58=1.4976 C59-C60=1.3916 C59-C71=1.3924 C60-C59=1.3916 C60-C61=1.3838 C60-H112=1.0804 C61-C60=1.3838 C61-C62=1.3881 C61-H113=1.0820 C62-C61=1.3881 C62-C63=1.5031 C62-C70=1.3912 C63-C62=1.5031 C63-C64=1.5096 C63-H114=1.0938 C63-H115=1.0952 C64-C63=1.5096 C64-C65=1.3902 C64-C69=1.3889 C65-C64=1.3902 C65-C66=1.3835 C65-H116=1.0817 C66-C65=1.3835 C66-C67=1.3852 C66-H117=1.0810 C67-C66=1.3852 C67-C68=1.3846 C67-H118=1.0806 C68-C67=1.3846 C68-C69=1.3843 C68-H119=1.0809 C69-C64=1.3889 C69-C68=1.3843 C69-H120=1.0805 C70-C62=1.3912 C70-C71=1.3809 C70-H121=1.0815 C71-C59=1.3924 C71-C70=1.3809 C71-H122=1.0811 H72-C24=1.0884 H73-C24=1.0868 H74-C24=1.0879 H75-C25=1.1001 H76-C26=1.0920 H77-C26=1.0931 H78-C28=1.0902 H79-C29=1.0818 H80-C31=1.0940 H81-C31=1.0947 H82-C33=1.0811 H83-C34=1.0806 H84-C35=1.0797 H85-C36=1.0803 H86-C37=1.0818 H87-C38=1.0819 H88-C39=1.0813 H89-C40=1.0884 H90-C40=1.0875 H91-C40=1.0880 H92-C41=1.0978 H93-C42=1.0958 H94-C42=1.0917 H95-C44=1.0811 H96-C45=1.0810 H97-C47=1.0932 H98-C47=1.0934 H99-C49=1.0815 H100-C50=1.0809 H101-C51=1.0805 H102-C52=1.0808 H103-C53=1.0810 H104-C54=1.0818 H105-C55=1.0821 H106-C56=1.0892 H107-C56=1.0871 H108-C56=1.0875 H109-C57=1.0982 H110-C58=1.0937 H111-C58=1.0930 H112-C60=1.0804 H113-C61=1.0820 H114-C63=1.0938 H115-C63=1.0952 H116-C65=1.0817 H117-C66=1.0810 H118-C67=1.0806 H119-C68=1.0809 H120-C69=1.0805 H121-C70=1.0815 H122-C71=1.0811 N123-Mo8=1.7835 N123-N124=1.3509 N124-N123=1.3509 N124-H125=1.0231 N124-H126=1.0200 H125-N124=1.0231 H126-N124=1.0200 C H Rav=1.0891 sigma=0.0079 Rmin=1.0797 Rmax=1.1074 63 C C Rav=1.4323 sigma=0.0654 Rmin=1.3809 Rmax=1.5679 54 N H Rav=1.0216 sigma=0.0016 Rmin=1.0200 Rmax=1.0231 2 N C Rav=1.4488 sigma=0.0077 Rmin=1.4399 Rmax=1.4615 9 N N Rav=1.3509 sigma=0.0000 Rmin=1.3509 Rmax=1.3509 1 Mo N Rav=1.9918 sigma=0.1440 Rmin=1.7835 Rmax=2.2358 5 selected bond angles (degree) -------------------- Mo8-N1-C2=119.13 C25-N1-C2=114.62 C25-N1-Mo8=124.47 C3-C2-N1=110.06 H20-C2-N1=111.99 H20-C2-C3=107.55 H21-C2-N1=110.73 H21-C2-C3=109.83 H21-C2-H20=106.58 N4-C3-C2=110.38 H22-C3-C2=108.16 H22-C3-N4=108.03 H23-C3-C2=110.45 H23-C3-N4=111.34 H23-C3-H22=108.37 C5-N4-C3=111.18 Mo8-N4-C3=105.15 Mo8-N4-C5=109.83 C11-N4-C3=111.27 C11-N4-C5=111.14 C11-N4-Mo8=108.05 C6-C5-N4=108.19 H18-C5-N4=108.08 H18-C5-C6=108.05 H19-C5-N4=111.57 H19-C5-C6=112.02 H19-C5-H18=108.79 N7-C6-C5=107.22 H16-C6-C5=108.95 H16-C6-N7=112.10 H17-C6-C5=110.37 H17-C6-N7=111.27 H17-C6-H16=106.95 Mo8-N7-C6=123.53 C41-N7-C6=114.68 C41-N7-Mo8=121.72 N4-Mo8-N1= 78.33 N7-Mo8-N1=107.08 N7-Mo8-N4= 75.78 N9-Mo8-N1=135.67 N9-Mo8-N4= 79.57 N9-Mo8-N7=103.99 N123-Mo8-N1= 98.55 N123-Mo8-N4=170.03 N123-Mo8-N7=114.17 N123-Mo8-N9= 96.69 C10-N9-Mo8=115.90 C57-N9-Mo8=127.06 C57-N9-C10=117.02 C11-C10-N9=108.05 H12-C10-N9=112.65 H12-C10-C11=108.86 H13-C10-N9=111.36 H13-C10-C11=109.46 H13-C10-H12=106.41 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=350.75 C3-C2-N1-C25=156.26 H20-C2-N1-Mo8=231.17 H20-C2-N1-C25= 36.68 H21-C2-N1-Mo8=112.37 H21-C2-N1-C25=277.88 N4-C3-C2-N1= 36.99 N4-C3-C2-H20=159.23 N4-C3-C2-H21=274.84 H22-C3-C2-N1=279.00 H22-C3-C2-H20= 41.24 H22-C3-C2-H21=156.85 H23-C3-C2-N1=160.56 H23-C3-C2-H20=282.80 H23-C3-C2-H21= 38.41 C5-N4-C3-C2= 74.85 C5-N4-C3-H22=192.91 C5-N4-C3-H23=311.80 Mo8-N4-C3-C2=316.04 Mo8-N4-C3-H22= 74.11 Mo8-N4-C3-H23=193.00 C11-N4-C3-C2=199.31 C11-N4-C3-H22=317.38 C11-N4-C3-H23= 76.26 C6-C5-N4-C3=204.12 C6-C5-N4-Mo8=320.08 C6-C5-N4-C11= 79.59 H18-C5-N4-C3=320.89 H18-C5-N4-Mo8= 76.85 H18-C5-N4-C11=196.36 H19-C5-N4-C3= 80.46 H19-C5-N4-Mo8=196.41 H19-C5-N4-C11=315.92 N7-C6-C5-N4= 40.32 N7-C6-C5-H18=283.53 N7-C6-C5-H19=163.71 H16-C6-C5-N4=161.84 H16-C6-C5-H18= 45.05 H16-C6-C5-H19=285.23 H17-C6-C5-N4=278.98 H17-C6-C5-H18=162.19 H17-C6-C5-H19= 42.38 Mo8-N7-C6-C5=336.28 Mo8-N7-C6-H16=216.76 Mo8-N7-C6-H17= 97.05 C41-N7-C6-C5=153.23 C41-N7-C6-H16= 33.71 C41-N7-C6-H17=274.00 N4-Mo8-N1-C2=348.34 N4-Mo8-N1-C25=184.35 N7-Mo8-N1-C2=277.36 N7-Mo8-N1-C25=113.37 N9-Mo8-N1-C2= 49.92 N9-Mo8-N1-C25=245.93 N123-Mo8-N1-C2=158.72 N123-Mo8-N1-C25=354.73 N1-Mo8-N4-C3= 30.56 N1-Mo8-N4-C5=270.85 N1-Mo8-N4-C11=149.47 N7-Mo8-N4-C3=141.76 N7-Mo8-N4-C5= 22.06 N7-Mo8-N4-C11=260.67 N9-Mo8-N4-C3=249.23 N9-Mo8-N4-C5=129.53 N9-Mo8-N4-C11= 8.15 N123-Mo8-N4-C3=317.91 N123-Mo8-N4-C5=198.21 N123-Mo8-N4-C11= 76.82 N1-Mo8-N7-C6= 74.51 N1-Mo8-N7-C41=257.77 N4-Mo8-N7-C6= 1.74 N4-Mo8-N7-C41=184.99 N9-Mo8-N7-C6=286.55 N9-Mo8-N7-C41=109.81 N123-Mo8-N7-C6=182.47 N123-Mo8-N7-C41= 5.72 C10-N9-Mo8-N1=318.04 C10-N9-Mo8-N4= 19.17 C10-N9-Mo8-N7= 91.52 C10-N9-Mo8-N123=208.52 C57-N9-Mo8-N1=136.51 C57-N9-Mo8-N4=197.64 C57-N9-Mo8-N7=269.98 C57-N9-Mo8-N123= 26.98 C11-C10-N9-Mo8=318.09 C11-C10-N9-C57=139.46 H12-C10-N9-Mo8=197.80 H12-C10-N9-C57= 19.17 H13-C10-N9-Mo8= 78.34 H13-C10-N9-C57=259.71 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 315 : : # atomic orbitals 314 : : # shells 188 : : # electrons 317 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -171.2723527 -0.171272E+03 0.115E-04 0.30 0.0 T 2 -171.2723527 0.160185E-09 0.203E-04 0.30 43.8 T 3 -171.2723527 -0.225981E-09 0.303E-05 0.30 294.1 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6676180 -18.1668 ... ... ... ... 153 2.0000 -0.3702743 -10.0757 154 2.0000 -0.3440900 -9.3632 155 2.0000 -0.3284259 -8.9369 156 2.0000 -0.3235890 -8.8053 157 2.0000 -0.3153166 -8.5802 158 2.0000 -0.3033365 -8.2542 159 0.9961 -0.2315880 -6.3018 (HOMO) 160 0.0020 -0.2204273 -5.9981 (LUMO) 161 0.0006 -0.2192126 -5.9651 162 0.0005 -0.2191008 -5.9620 163 0.0003 -0.2186882 -5.9508 164 0.0003 -0.2186380 -5.9494 ... ... ... ... 314 1.6045069 43.6609 ------------------------------------------------------------- HL-Gap 0.0111607 Eh 0.3037 eV Fermi-level -0.2468889 Eh -6.7182 eV SCC (total) 0 d, 0 h, 0 min, 0.175 sec SCC setup ... 0 min, 0.004 sec ( 2.091%) Dispersion ... 0 min, 0.003 sec ( 1.899%) classical contributions ... 0 min, 0.000 sec ( 0.271%) integral evaluation ... 0 min, 0.020 sec ( 11.290%) iterations ... 0 min, 0.062 sec ( 35.154%) molecular gradient ... 0 min, 0.085 sec ( 48.393%) printout ... 0 min, 0.002 sec ( 0.870%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -168.521637998954 Eh :: :: total w/o Gsasa/hb -168.465778487329 Eh :: :: gradient norm 0.000340114927 Eh/a0 :: :: HOMO-LUMO gap 0.303696873189 eV :: ::.................................................:: :: SCC energy -171.272352724295 Eh :: :: -> isotropic ES 0.082755577620 Eh :: :: -> anisotropic ES 0.034426193631 Eh :: :: -> anisotropic XC 0.111853332737 Eh :: :: -> dispersion -0.176158252197 Eh :: :: -> Gsolv -0.058539396365 Eh :: :: -> Gelec -0.002679884740 Eh :: :: -> Gsasa -0.060383391497 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.743762030930 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00034 estimated CPU time 58.75 min estimated wall time 8.40 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -6.73 -1.76 7.49 12.27 14.30 19.04 eigval : 19.47 23.38 25.63 30.17 31.49 32.55 eigval : 38.07 41.00 43.47 47.33 50.68 53.80 eigval : 54.81 56.49 63.31 66.85 68.06 76.77 eigval : 91.69 97.72 104.56 114.87 128.64 134.65 eigval : 147.54 154.35 157.39 163.90 172.89 175.87 eigval : 184.54 197.46 203.17 206.56 213.71 227.29 eigval : 231.84 233.70 242.10 250.22 254.55 256.63 eigval : 258.82 270.01 277.12 280.56 287.57 293.68 eigval : 297.86 311.15 313.21 318.04 321.80 337.87 eigval : 343.43 353.67 361.10 368.83 370.27 372.07 eigval : 372.96 374.20 377.46 378.12 385.20 386.54 eigval : 389.67 401.52 406.59 409.25 420.39 423.68 eigval : 428.31 434.33 442.80 446.07 447.46 490.64 eigval : 492.56 493.85 510.96 521.10 524.45 541.92 eigval : 568.10 571.12 571.19 574.23 578.34 585.64 eigval : 590.36 591.38 591.71 610.25 611.55 611.59 eigval : 642.67 646.44 648.43 656.08 661.39 666.15 eigval : 680.52 698.10 701.80 733.98 737.24 740.56 eigval : 740.94 753.19 760.11 789.32 793.81 802.89 eigval : 813.01 816.72 825.36 829.36 835.53 837.44 eigval : 841.37 855.51 860.16 870.79 874.19 875.31 eigval : 875.97 880.68 880.71 881.18 881.59 884.00 eigval : 887.01 897.04 900.59 901.47 901.98 903.28 eigval : 907.47 909.21 916.25 919.34 924.49 925.92 eigval : 926.04 928.97 930.55 931.00 931.52 932.53 eigval : 933.35 933.98 934.48 936.57 938.31 962.65 eigval : 973.56 983.01 984.53 986.39 986.69 987.31 eigval : 988.80 1017.38 1020.07 1021.54 1033.40 1035.86 eigval : 1039.23 1054.69 1060.36 1067.59 1070.71 1076.36 eigval : 1082.18 1083.09 1084.09 1085.51 1086.09 1086.65 eigval : 1091.40 1101.91 1117.46 1119.49 1122.07 1125.44 eigval : 1132.76 1137.10 1139.10 1140.22 1146.49 1149.60 eigval : 1152.45 1156.13 1158.56 1161.78 1173.09 1178.54 eigval : 1180.52 1180.97 1185.90 1194.01 1196.05 1197.42 eigval : 1198.25 1199.74 1201.17 1202.93 1205.63 1209.41 eigval : 1212.51 1214.68 1216.15 1220.01 1222.73 1223.51 eigval : 1224.21 1224.91 1242.54 1244.26 1248.60 1250.92 eigval : 1253.75 1255.27 1263.67 1267.24 1268.20 1272.56 eigval : 1275.31 1276.31 1287.70 1290.72 1294.39 1297.15 eigval : 1298.87 1301.60 1303.94 1304.78 1306.66 1307.17 eigval : 1310.40 1320.66 1323.22 1324.10 1324.69 1325.26 eigval : 1327.12 1330.70 1331.05 1332.14 1332.50 1337.79 eigval : 1340.07 1346.52 1351.45 1384.80 1391.79 1399.18 eigval : 1416.25 1418.00 1419.08 1438.26 1439.24 1439.34 eigval : 1450.62 1452.71 1457.53 1457.81 1460.51 1461.83 eigval : 1462.46 1467.69 1468.86 1478.82 1478.92 1479.85 eigval : 1485.02 1490.74 1492.59 1492.67 1495.58 1495.98 eigval : 1496.64 1499.69 1500.31 1500.97 1506.44 1510.39 eigval : 1514.95 1555.65 1570.06 1575.74 1577.37 1580.45 eigval : 1583.69 1584.91 1592.84 1596.55 1598.73 1601.60 eigval : 1605.35 2750.71 2762.20 2784.05 2826.53 2846.42 eigval : 2847.87 2851.16 2867.99 2872.74 2887.36 2889.74 eigval : 2910.68 2924.74 2934.71 2936.42 2941.79 2952.61 eigval : 2952.91 2954.62 2955.52 2958.86 2960.72 2961.34 eigval : 2964.81 2965.13 2966.55 2968.45 2972.52 3010.14 eigval : 3020.30 3022.25 3023.60 3025.31 3026.62 3031.61 eigval : 3034.05 3039.79 3048.43 3052.99 3055.03 3057.36 eigval : 3057.81 3059.06 3061.25 3061.29 3062.37 3063.95 eigval : 3064.13 3064.99 3066.38 3068.35 3069.07 3069.41 eigval : 3074.80 3075.79 3075.97 3076.90 3077.81 3078.06 eigval : 3081.12 3085.33 3086.16 3095.23 3154.95 3225.94 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6676180 -18.1668 ... ... ... ... 147 2.0000 -0.3911748 -10.6444 148 2.0000 -0.3872067 -10.5364 149 2.0000 -0.3848352 -10.4719 150 2.0000 -0.3819571 -10.3936 151 2.0000 -0.3815878 -10.3835 152 2.0000 -0.3794765 -10.3261 153 2.0000 -0.3702743 -10.0757 154 2.0000 -0.3440900 -9.3632 155 2.0000 -0.3284260 -8.9369 156 2.0000 -0.3235890 -8.8053 157 2.0000 -0.3153165 -8.5802 158 2.0000 -0.3033365 -8.2542 159 0.9961 -0.2315880 -6.3018 (HOMO) 160 0.0020 -0.2204273 -5.9981 (LUMO) 161 0.0006 -0.2192125 -5.9651 162 0.0005 -0.2191008 -5.9620 163 0.0003 -0.2186882 -5.9508 164 0.0003 -0.2186380 -5.9494 165 0.0001 -0.2174518 -5.9172 166 0.0000 -0.2168163 -5.8999 167 0.0000 -0.2146275 -5.8403 168 0.0000 -0.2126363 -5.7861 169 0.0000 -0.2122140 -5.7746 170 0.0000 -0.2115839 -5.7575 ... ... ... ... 314 1.6045070 43.6609 ------------------------------------------------------------- HL-Gap 0.0111607 Eh 0.3037 eV Fermi-level -0.2468889 Eh -6.7182 eV # Z covCN q C6AA α(0) 1 7 N 2.672 -0.290 27.468 7.784 2 6 C 3.829 0.034 19.987 6.361 3 6 C 3.857 0.004 20.481 6.436 4 7 N 3.529 -0.097 23.123 7.142 5 6 C 3.815 0.005 20.484 6.442 6 6 C 3.811 0.033 20.019 6.369 7 7 N 2.678 -0.280 27.217 7.748 8 42 Mo 4.908 0.403 370.219 39.574 9 7 N 2.676 -0.283 27.312 7.762 10 6 C 3.878 0.032 19.982 6.356 11 6 C 3.826 0.002 20.519 6.446 12 1 H 0.924 0.027 2.630 2.536 13 1 H 0.922 0.022 2.708 2.573 14 1 H 0.924 0.059 2.210 2.325 15 1 H 0.923 0.027 2.635 2.539 16 1 H 0.923 0.024 2.668 2.554 17 1 H 0.922 0.018 2.772 2.604 18 1 H 0.924 0.060 2.198 2.318 19 1 H 0.923 0.027 2.628 2.535 20 1 H 0.923 0.026 2.651 2.546 21 1 H 0.922 0.014 2.827 2.630 22 1 H 0.924 0.061 2.187 2.313 23 1 H 0.923 0.026 2.651 2.546 24 6 C 3.751 -0.107 22.612 6.781 25 6 C 3.837 0.064 19.475 6.278 26 6 C 3.806 -0.076 21.954 6.670 27 6 C 2.967 0.014 27.708 8.634 28 6 C 2.922 -0.038 28.942 8.822 29 6 C 2.922 -0.042 29.046 8.838 30 6 C 2.969 0.006 27.893 8.663 31 6 C 3.813 -0.066 21.751 6.638 32 6 C 2.970 0.016 27.653 8.626 33 6 C 2.925 -0.036 28.893 8.815 34 6 C 2.919 -0.031 28.762 8.795 35 6 C 2.920 -0.033 28.821 8.804 36 6 C 2.919 -0.031 28.769 8.796 37 6 C 2.924 -0.040 28.996 8.831 38 6 C 2.922 -0.045 29.106 8.847 39 6 C 2.921 -0.046 29.153 8.854 40 6 C 3.752 -0.107 22.597 6.779 41 6 C 3.874 0.056 19.598 6.295 42 6 C 3.807 -0.069 21.814 6.649 43 6 C 2.969 0.007 27.852 8.657 44 6 C 2.924 -0.041 29.018 8.834 45 6 C 2.923 -0.040 28.996 8.831 46 6 C 2.971 0.011 27.772 8.644 47 6 C 3.813 -0.068 21.788 6.644 48 6 C 2.971 0.017 27.636 8.623 49 6 C 2.924 -0.040 28.990 8.830 50 6 C 2.919 -0.033 28.811 8.802 51 6 C 2.920 -0.035 28.880 8.813 52 6 C 2.919 -0.032 28.803 8.801 53 6 C 2.925 -0.038 28.935 8.821 54 6 C 2.922 -0.042 29.053 8.839 55 6 C 2.925 -0.042 29.046 8.838 56 6 C 3.751 -0.105 22.573 6.776 57 6 C 3.829 0.056 19.622 6.303 58 6 C 3.804 -0.072 21.871 6.658 59 6 C 2.965 0.012 27.747 8.640 60 6 C 2.924 -0.045 29.121 8.850 61 6 C 2.922 -0.044 29.089 8.845 62 6 C 2.969 0.007 27.870 8.659 63 6 C 3.813 -0.066 21.752 6.638 64 6 C 2.969 0.018 27.615 8.620 65 6 C 2.925 -0.039 28.970 8.827 66 6 C 2.918 -0.032 28.796 8.800 67 6 C 2.920 -0.036 28.888 8.814 68 6 C 2.919 -0.031 28.784 8.798 69 6 C 2.924 -0.036 28.897 8.816 70 6 C 2.922 -0.041 29.011 8.833 71 6 C 2.925 -0.040 28.999 8.831 72 1 H 0.925 0.036 2.502 2.474 73 1 H 0.925 0.039 2.466 2.456 74 1 H 0.925 0.037 2.489 2.467 75 1 H 0.923 0.038 2.472 2.459 76 1 H 0.924 0.036 2.498 2.472 77 1 H 0.924 0.056 2.247 2.344 78 1 H 0.925 0.053 2.278 2.360 79 1 H 0.925 0.021 2.718 2.578 80 1 H 0.924 0.046 2.365 2.405 81 1 H 0.924 0.045 2.388 2.417 82 1 H 0.926 0.028 2.613 2.528 83 1 H 0.926 0.027 2.634 2.538 84 1 H 0.926 0.026 2.646 2.544 85 1 H 0.926 0.028 2.619 2.531 86 1 H 0.925 0.027 2.624 2.533 87 1 H 0.925 0.025 2.662 2.552 88 1 H 0.925 0.027 2.636 2.539 89 1 H 0.925 0.039 2.468 2.457 90 1 H 0.925 0.037 2.490 2.468 91 1 H 0.925 0.036 2.507 2.476 92 1 H 0.924 0.056 2.241 2.341 93 1 H 0.924 0.048 2.350 2.397 94 1 H 0.924 0.034 2.528 2.486 95 1 H 0.926 0.029 2.599 2.521 96 1 H 0.926 0.029 2.604 2.524 97 1 H 0.924 0.047 2.354 2.399 98 1 H 0.924 0.047 2.355 2.400 99 1 H 0.925 0.029 2.598 2.520 100 1 H 0.926 0.029 2.604 2.524 101 1 H 0.926 0.028 2.617 2.530 102 1 H 0.926 0.029 2.605 2.524 103 1 H 0.926 0.029 2.600 2.522 104 1 H 0.925 0.027 2.623 2.532 105 1 H 0.925 0.024 2.672 2.556 106 1 H 0.925 0.038 2.479 2.462 107 1 H 0.925 0.037 2.491 2.468 108 1 H 0.925 0.035 2.510 2.477 109 1 H 0.923 0.064 2.154 2.295 110 1 H 0.924 0.042 2.425 2.435 111 1 H 0.924 0.038 2.477 2.461 112 1 H 0.926 0.031 2.579 2.511 113 1 H 0.925 0.024 2.667 2.554 114 1 H 0.924 0.046 2.371 2.408 115 1 H 0.924 0.047 2.354 2.399 116 1 H 0.925 0.027 2.627 2.535 117 1 H 0.926 0.028 2.617 2.530 118 1 H 0.926 0.026 2.639 2.540 119 1 H 0.926 0.027 2.632 2.537 120 1 H 0.926 0.028 2.616 2.529 121 1 H 0.925 0.022 2.696 2.568 122 1 H 0.926 0.025 2.653 2.547 123 7 N 1.836 -0.332 29.467 8.044 124 7 N 2.715 -0.208 25.516 7.502 125 1 H 0.859 0.145 1.436 1.877 126 1 H 0.860 0.146 1.432 1.874 Mol. C6AA /au·bohr⁶ : 182469.372278 Mol. C8AA /au·bohr⁸ : 4764950.407521 Mol. α(0) /au : 679.462564 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 3.220 -- 25 C 1.014 2 C 1.012 8 Mo 0.958 2 6 C 3.993 -- 1 N 1.012 3 C 0.984 20 H 0.954 21 H 0.950 3 6 C 3.979 -- 2 C 0.984 4 N 0.984 23 H 0.965 22 H 0.949 4 7 N 3.415 -- 3 C 0.984 11 C 0.980 5 C 0.979 8 Mo 0.333 5 6 C 3.978 -- 6 C 0.989 4 N 0.979 19 H 0.967 18 H 0.955 6 6 C 3.988 -- 7 N 1.008 5 C 0.989 16 H 0.959 17 H 0.948 7 7 N 3.267 -- 41 C 1.012 6 C 1.008 8 Mo 1.007 8 42 Mo 6.278 -- 123 N 1.827 7 N 1.007 9 N 0.964 1 N 0.958 4 N 0.333 124 N 0.199 9 7 N 3.229 -- 57 C 1.014 10 C 1.014 8 Mo 0.964 10 6 C 3.994 -- 9 N 1.014 11 C 0.982 12 H 0.958 13 H 0.938 11 6 C 3.976 -- 10 C 0.982 4 N 0.980 15 H 0.967 14 H 0.956 12 1 H 0.998 -- 10 C 0.958 13 1 H 0.997 -- 10 C 0.938 14 1 H 0.996 -- 11 C 0.956 15 1 H 0.998 -- 11 C 0.967 16 1 H 0.998 -- 6 C 0.959 17 1 H 0.999 -- 6 C 0.948 18 1 H 0.996 -- 5 C 0.955 19 1 H 0.998 -- 5 C 0.967 20 1 H 0.997 -- 2 C 0.954 21 1 H 0.998 -- 2 C 0.950 22 1 H 0.996 -- 3 C 0.949 23 1 H 0.998 -- 3 C 0.965 24 6 C 3.995 -- 25 C 0.996 74 H 0.986 72 H 0.983 73 H 0.982 25 6 C 3.986 -- 1 N 1.014 24 C 0.996 75 H 0.938 26 C 0.930 26 6 C 3.988 -- 27 C 1.027 76 H 0.973 77 H 0.947 25 C 0.930 27 6 C 3.983 -- 39 C 1.397 28 C 1.383 26 C 1.027 30 C 0.101 28 6 C 3.984 -- 29 C 1.461 27 C 1.383 78 H 0.917 38 C 0.105 29 6 C 3.983 -- 28 C 1.461 30 C 1.386 79 H 0.966 39 C 0.102 30 6 C 3.973 -- 38 C 1.418 29 C 1.386 31 C 1.001 27 C 0.101 31 6 C 3.997 -- 32 C 1.004 30 C 1.001 81 H 0.960 80 H 0.959 32 6 C 3.987 -- 37 C 1.416 33 C 1.407 31 C 1.004 35 C 0.110 33 6 C 3.992 -- 34 C 1.451 32 C 1.407 82 H 0.970 36 C 0.112 34 6 C 3.992 -- 33 C 1.451 35 C 1.434 83 H 0.971 37 C 0.109 35 6 C 3.992 -- 36 C 1.440 34 C 1.434 84 H 0.970 32 C 0.110 36 6 C 3.992 -- 35 C 1.440 37 C 1.440 85 H 0.970 33 C 0.112 37 6 C 3.991 -- 36 C 1.440 32 C 1.416 86 H 0.969 34 C 0.109 38 6 C 3.990 -- 39 C 1.441 30 C 1.418 87 H 0.969 28 C 0.105 39 6 C 3.972 -- 38 C 1.441 27 C 1.397 88 H 0.969 29 C 0.102 40 6 C 3.996 -- 41 C 0.992 90 H 0.985 91 H 0.984 89 H 0.981 41 6 C 3.984 -- 7 N 1.012 40 C 0.992 42 C 0.943 92 H 0.924 42 6 C 3.993 -- 43 C 1.021 94 H 0.971 93 H 0.953 41 C 0.943 43 6 C 3.986 -- 55 C 1.403 44 C 1.402 42 C 1.021 46 C 0.104 44 6 C 3.989 -- 45 C 1.453 43 C 1.402 95 H 0.969 54 C 0.105 45 6 C 3.991 -- 44 C 1.453 46 C 1.406 96 H 0.970 55 C 0.109 46 6 C 3.983 -- 54 C 1.409 45 C 1.406 47 C 0.999 43 C 0.104 47 6 C 3.997 -- 48 C 1.000 46 C 0.999 97 H 0.962 98 H 0.962 48 6 C 3.987 -- 49 C 1.417 53 C 1.406 47 C 1.000 51 C 0.109 49 6 C 3.990 -- 50 C 1.439 48 C 1.417 99 H 0.969 52 C 0.109 50 6 C 3.992 -- 51 C 1.443 49 C 1.439 100 H 0.971 53 C 0.112 51 6 C 3.991 -- 50 C 1.443 52 C 1.432 101 H 0.972 48 C 0.109 52 6 C 3.992 -- 53 C 1.452 51 C 1.432 102 H 0.971 49 C 0.109 53 6 C 3.992 -- 52 C 1.452 48 C 1.406 103 H 0.970 50 C 0.112 54 6 C 3.990 -- 55 C 1.451 46 C 1.409 104 H 0.969 44 C 0.105 55 6 C 3.990 -- 54 C 1.451 43 C 1.403 105 H 0.965 45 C 0.109 56 6 C 3.993 -- 57 C 0.987 108 H 0.986 106 H 0.979 107 H 0.978 57 6 C 3.983 -- 9 N 1.014 56 C 0.987 58 C 0.940 109 H 0.928 58 6 C 3.990 -- 59 C 1.024 111 H 0.967 110 H 0.965 57 C 0.940 59 6 C 3.985 -- 60 C 1.402 71 C 1.394 58 C 1.024 62 C 0.103 60 6 C 3.987 -- 61 C 1.446 59 C 1.402 112 H 0.968 70 C 0.106 61 6 C 3.990 -- 60 C 1.446 62 C 1.413 113 H 0.969 71 C 0.105 62 6 C 3.979 -- 61 C 1.413 70 C 1.397 63 C 1.009 59 C 0.103 63 6 C 3.997 -- 62 C 1.009 64 C 0.997 114 H 0.961 115 H 0.956 64 6 C 3.987 -- 69 C 1.414 65 C 1.409 63 C 0.997 67 C 0.110 65 6 C 3.991 -- 66 C 1.447 64 C 1.409 116 H 0.969 68 C 0.111 66 6 C 3.992 -- 65 C 1.447 67 C 1.435 117 H 0.971 69 C 0.111 67 6 C 3.992 -- 68 C 1.440 66 C 1.435 118 H 0.972 64 C 0.110 68 6 C 3.992 -- 69 C 1.443 67 C 1.440 119 H 0.971 65 C 0.111 69 6 C 3.992 -- 68 C 1.443 64 C 1.414 120 H 0.968 66 C 0.111 70 6 C 3.989 -- 71 C 1.461 62 C 1.397 121 H 0.967 60 C 0.106 71 6 C 3.990 -- 70 C 1.461 59 C 1.394 122 H 0.964 61 C 0.105 72 1 H 0.998 -- 24 C 0.983 73 1 H 0.998 -- 24 C 0.982 74 1 H 0.998 -- 24 C 0.986 75 1 H 0.996 -- 25 C 0.938 76 1 H 0.998 -- 26 C 0.973 77 1 H 0.996 -- 26 C 0.947 78 1 H 0.996 -- 28 C 0.917 79 1 H 0.999 -- 29 C 0.966 80 1 H 0.997 -- 31 C 0.959 81 1 H 0.997 -- 31 C 0.960 82 1 H 0.999 -- 33 C 0.970 83 1 H 0.999 -- 34 C 0.971 84 1 H 0.999 -- 35 C 0.970 85 1 H 0.999 -- 36 C 0.970 86 1 H 0.999 -- 37 C 0.969 87 1 H 0.999 -- 38 C 0.969 88 1 H 0.999 -- 39 C 0.969 89 1 H 0.998 -- 40 C 0.981 90 1 H 0.998 -- 40 C 0.985 91 1 H 0.998 -- 40 C 0.984 92 1 H 0.996 -- 41 C 0.924 93 1 H 0.997 -- 42 C 0.953 94 1 H 0.998 -- 42 C 0.971 95 1 H 0.999 -- 44 C 0.969 96 1 H 0.999 -- 45 C 0.970 97 1 H 0.997 -- 47 C 0.962 98 1 H 0.997 -- 47 C 0.962 99 1 H 0.999 -- 49 C 0.969 100 1 H 0.999 -- 50 C 0.971 101 1 H 0.999 -- 51 C 0.972 102 1 H 0.999 -- 52 C 0.971 103 1 H 0.999 -- 53 C 0.970 104 1 H 0.999 -- 54 C 0.969 105 1 H 0.999 -- 55 C 0.965 106 1 H 0.998 -- 56 C 0.979 107 1 H 0.998 -- 56 C 0.978 108 1 H 0.998 -- 56 C 0.986 109 1 H 0.994 -- 57 C 0.928 110 1 H 0.998 -- 58 C 0.965 111 1 H 0.998 -- 58 C 0.967 112 1 H 0.999 -- 60 C 0.968 113 1 H 0.999 -- 61 C 0.969 114 1 H 0.997 -- 63 C 0.961 115 1 H 0.997 -- 63 C 0.956 116 1 H 0.999 -- 65 C 0.969 117 1 H 0.999 -- 66 C 0.971 118 1 H 0.999 -- 67 C 0.972 119 1 H 0.999 -- 68 C 0.971 120 1 H 0.999 -- 69 C 0.968 121 1 H 0.999 -- 70 C 0.967 122 1 H 0.999 -- 71 C 0.964 123 7 N 3.127 -- 8 Mo 1.827 124 N 1.122 124 7 N 3.214 -- 123 N 1.122 126 H 0.940 125 H 0.931 8 Mo 0.199 125 1 H 0.964 -- 124 N 0.931 126 1 H 0.974 -- 124 N 0.940 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -0.593 -0.731 -0.899 full: -0.538 -1.296 -1.487 5.197 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -7.345 11.046 29.351 -1.977 6.589 -22.006 q+dip: -6.355 15.247 46.090 3.674 6.770 -39.734 full: -8.947 16.722 46.459 4.963 7.832 -37.512 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 894.0958951 center of mass at/Å : -2.8366912 -4.1624095 4.4824648 moments of inertia/u·Å² : 0.6857810E+04 0.2976475E+05 0.3301832E+05 rotational constants/cm⁻¹ : 0.2458166E-02 0.5663623E-03 0.5105539E-03 * 121 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4478060 2 6 C 3 6 C 1.5306347 3 6 C 4 7 N 1.4558338 4 7 N 5 6 C 1.4598200 5 6 C 6 6 C 1.5256046 6 6 C 7 7 N 1.4448616 1 7 N 8 42 Mo 1.9934155 (max) 7 7 N 8 42 Mo 1.9692300 8 42 Mo 9 7 N 1.9771217 9 7 N 10 6 C 1.4423941 4 7 N 11 6 C 1.4614780 10 6 C 11 6 C 1.5314531 10 6 C 12 1 H 1.0969515 10 6 C 13 1 H 1.1047703 11 6 C 14 1 H 1.0931719 11 6 C 15 1 H 1.1017141 6 6 C 16 1 H 1.0991864 6 6 C 17 1 H 1.1063806 5 6 C 18 1 H 1.0929400 5 6 C 19 1 H 1.1016329 2 6 C 20 1 H 1.1001187 2 6 C 21 1 H 1.1073660 3 6 C 22 1 H 1.0926433 3 6 C 23 1 H 1.1037809 1 7 N 25 6 C 1.4457143 24 6 C 25 6 C 1.5357805 27 6 C 28 6 C 1.3936070 28 6 C 29 6 C 1.3810828 29 6 C 30 6 C 1.3934413 32 6 C 33 6 C 1.3906600 33 6 C 34 6 C 1.3830677 34 6 C 35 6 C 1.3853647 35 6 C 36 6 C 1.3839866 32 6 C 37 6 C 1.3886314 36 6 C 37 6 C 1.3849446 30 6 C 38 6 C 1.3873996 27 6 C 39 6 C 1.3918977 38 6 C 39 6 C 1.3848389 7 7 N 41 6 C 1.4412077 40 6 C 41 6 C 1.5346388 43 6 C 44 6 C 1.3902360 44 6 C 45 6 C 1.3821001 45 6 C 46 6 C 1.3897365 48 6 C 49 6 C 1.3882560 49 6 C 50 6 C 1.3849736 50 6 C 51 6 C 1.3839772 51 6 C 52 6 C 1.3857182 48 6 C 53 6 C 1.3906909 52 6 C 53 6 C 1.3827628 46 6 C 54 6 C 1.3887992 43 6 C 55 6 C 1.3900353 54 6 C 55 6 C 1.3827358 9 7 N 57 6 C 1.4398643 56 6 C 57 6 C 1.5378000 59 6 C 60 6 C 1.3916395 60 6 C 61 6 C 1.3838226 61 6 C 62 6 C 1.3881279 64 6 C 65 6 C 1.3901898 65 6 C 66 6 C 1.3835247 66 6 C 67 6 C 1.3851537 67 6 C 68 6 C 1.3846058 64 6 C 69 6 C 1.3888596 68 6 C 69 6 C 1.3842870 62 6 C 70 6 C 1.3912203 59 6 C 71 6 C 1.3924274 70 6 C 71 6 C 1.3809272 24 6 C 72 1 H 1.0883517 24 6 C 73 1 H 1.0868196 24 6 C 74 1 H 1.0879284 25 6 C 75 1 H 1.1001250 26 6 C 76 1 H 1.0919659 26 6 C 77 1 H 1.0931352 28 6 C 78 1 H 1.0902133 29 6 C 79 1 H 1.0817937 31 6 C 80 1 H 1.0940332 31 6 C 81 1 H 1.0946864 33 6 C 82 1 H 1.0810977 34 6 C 83 1 H 1.0806284 35 6 C 84 1 H 1.0796893 36 6 C 85 1 H 1.0803443 37 6 C 86 1 H 1.0817915 38 6 C 87 1 H 1.0819166 39 6 C 88 1 H 1.0813236 40 6 C 89 1 H 1.0884352 40 6 C 90 1 H 1.0875471 40 6 C 91 1 H 1.0879826 41 6 C 92 1 H 1.0977863 42 6 C 93 1 H 1.0958333 42 6 C 94 1 H 1.0916503 44 6 C 95 1 H 1.0811348 45 6 C 96 1 H 1.0810364 47 6 C 97 1 H 1.0932173 47 6 C 98 1 H 1.0934187 49 6 C 99 1 H 1.0815314 50 6 C 100 1 H 1.0808668 51 6 C 101 1 H 1.0805232 52 6 C 102 1 H 1.0807580 53 6 C 103 1 H 1.0810297 54 6 C 104 1 H 1.0817687 55 6 C 105 1 H 1.0820510 56 6 C 106 1 H 1.0892300 56 6 C 107 1 H 1.0871252 56 6 C 108 1 H 1.0875207 57 6 C 109 1 H 1.0981845 58 6 C 110 1 H 1.0936562 58 6 C 111 1 H 1.0929950 60 6 C 112 1 H 1.0803620 61 6 C 113 1 H 1.0820101 63 6 C 114 1 H 1.0937645 63 6 C 115 1 H 1.0951713 65 6 C 116 1 H 1.0817406 66 6 C 117 1 H 1.0809812 67 6 C 118 1 H 1.0806365 68 6 C 119 1 H 1.0809160 69 6 C 120 1 H 1.0804911 70 6 C 121 1 H 1.0814699 71 6 C 122 1 H 1.0810981 8 42 Mo 123 7 N 1.7834747 123 7 N 124 7 N 1.3509112 124 7 N 125 1 H 1.0231266 124 7 N 126 1 H 1.0200203 (min) * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 63 1.0890543 1.1073660 1.0796893 6 C 6 C 42 1.4078486 1.5378000 1.3809272 1 H 7 N 2 1.0215734 1.0231266 1.0200203 6 C 7 N 9 1.4487755 1.4614780 1.4398643 7 N 7 N 1 1.3509112 1.3509112 1.3509112 7 N 42 Mo 4 1.9308105 1.9934155 1.7834747 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -6.73 -1.76 7.49 12.27 14.30 19.04 eigval : 19.47 23.38 25.63 30.17 31.49 32.55 eigval : 38.07 41.00 43.47 47.33 50.68 53.80 eigval : 54.81 56.49 63.31 66.85 68.06 76.77 eigval : 91.69 97.72 104.56 114.87 128.64 134.65 eigval : 147.54 154.35 157.39 163.90 172.89 175.87 eigval : 184.54 197.46 203.17 206.56 213.71 227.29 eigval : 231.84 233.70 242.10 250.22 254.55 256.63 eigval : 258.82 270.01 277.12 280.56 287.57 293.68 eigval : 297.86 311.15 313.21 318.04 321.80 337.87 eigval : 343.43 353.67 361.10 368.83 370.27 372.07 eigval : 372.96 374.20 377.46 378.12 385.20 386.54 eigval : 389.67 401.52 406.59 409.25 420.39 423.68 eigval : 428.31 434.33 442.80 446.07 447.46 490.64 eigval : 492.56 493.85 510.96 521.10 524.45 541.92 eigval : 568.10 571.12 571.19 574.23 578.34 585.64 eigval : 590.36 591.38 591.71 610.25 611.55 611.59 eigval : 642.67 646.44 648.43 656.08 661.39 666.15 eigval : 680.52 698.10 701.80 733.98 737.24 740.56 eigval : 740.94 753.19 760.11 789.32 793.81 802.89 eigval : 813.01 816.72 825.36 829.36 835.53 837.44 eigval : 841.37 855.51 860.16 870.79 874.19 875.31 eigval : 875.97 880.68 880.71 881.18 881.59 884.00 eigval : 887.01 897.04 900.59 901.47 901.98 903.28 eigval : 907.47 909.21 916.25 919.34 924.49 925.92 eigval : 926.04 928.97 930.55 931.00 931.52 932.53 eigval : 933.35 933.98 934.48 936.57 938.31 962.65 eigval : 973.56 983.01 984.53 986.39 986.69 987.31 eigval : 988.80 1017.38 1020.07 1021.54 1033.40 1035.86 eigval : 1039.23 1054.69 1060.36 1067.59 1070.71 1076.36 eigval : 1082.18 1083.09 1084.09 1085.51 1086.09 1086.65 eigval : 1091.40 1101.91 1117.46 1119.49 1122.07 1125.44 eigval : 1132.76 1137.10 1139.10 1140.22 1146.49 1149.60 eigval : 1152.45 1156.13 1158.56 1161.78 1173.09 1178.54 eigval : 1180.52 1180.97 1185.90 1194.01 1196.05 1197.42 eigval : 1198.25 1199.74 1201.17 1202.93 1205.63 1209.41 eigval : 1212.51 1214.68 1216.15 1220.01 1222.73 1223.51 eigval : 1224.21 1224.91 1242.54 1244.26 1248.60 1250.92 eigval : 1253.75 1255.27 1263.67 1267.24 1268.20 1272.56 eigval : 1275.31 1276.31 1287.70 1290.72 1294.39 1297.15 eigval : 1298.87 1301.60 1303.94 1304.78 1306.66 1307.17 eigval : 1310.40 1320.66 1323.22 1324.10 1324.69 1325.26 eigval : 1327.12 1330.70 1331.05 1332.14 1332.50 1337.79 eigval : 1340.07 1346.52 1351.45 1384.80 1391.79 1399.18 eigval : 1416.25 1418.00 1419.08 1438.26 1439.24 1439.34 eigval : 1450.62 1452.71 1457.53 1457.81 1460.51 1461.83 eigval : 1462.46 1467.69 1468.86 1478.82 1478.92 1479.85 eigval : 1485.02 1490.74 1492.59 1492.67 1495.58 1495.98 eigval : 1496.64 1499.69 1500.31 1500.97 1506.44 1510.39 eigval : 1514.95 1555.65 1570.06 1575.74 1577.37 1580.45 eigval : 1583.69 1584.91 1592.84 1596.55 1598.73 1601.60 eigval : 1605.35 2750.71 2762.20 2784.05 2826.53 2846.42 eigval : 2847.87 2851.16 2867.99 2872.74 2887.36 2889.74 eigval : 2910.68 2924.74 2934.71 2936.42 2941.79 2952.61 eigval : 2952.91 2954.62 2955.52 2958.86 2960.72 2961.34 eigval : 2964.81 2965.13 2966.55 2968.45 2972.52 3010.14 eigval : 3020.30 3022.25 3023.60 3025.31 3026.62 3031.61 eigval : 3034.05 3039.79 3048.43 3052.99 3055.03 3057.36 eigval : 3057.81 3059.06 3061.25 3061.29 3062.37 3063.95 eigval : 3064.13 3064.99 3066.38 3068.35 3069.07 3069.41 eigval : 3074.80 3075.79 3075.97 3076.90 3077.81 3078.06 eigval : 3081.12 3085.33 3086.16 3095.23 3154.95 3225.94 reduced masses (amu) 1: 12.25 2: 13.42 3: 18.23 4: 18.84 5: 17.52 6: 15.50 7: 14.66 8: 13.58 9: 11.43 10: 15.11 11: 12.26 12: 11.13 13: 10.72 14: 13.82 15: 12.71 16: 11.82 17: 9.93 18: 14.64 19: 11.10 20: 10.55 21: 10.60 22: 13.90 23: 11.39 24: 12.55 25: 13.23 26: 12.30 27: 11.29 28: 11.48 29: 12.55 30: 10.85 31: 15.97 32: 11.22 33: 12.96 34: 12.02 35: 16.03 36: 14.00 37: 17.49 38: 15.91 39: 17.18 40: 16.29 41: 16.08 42: 10.75 43: 15.70 44: 14.15 45: 14.09 46: 10.77 47: 19.53 48: 4.51 49: 9.40 50: 4.18 51: 13.32 52: 12.45 53: 8.55 54: 11.07 55: 8.96 56: 11.85 57: 12.71 58: 15.68 59: 15.72 60: 12.32 61: 9.43 62: 9.77 63: 9.74 64: 9.66 65: 12.21 66: 9.09 67: 11.71 68: 14.44 69: 11.61 70: 9.50 71: 8.86 72: 8.89 73: 8.90 74: 8.26 75: 11.37 76: 9.33 77: 9.34 78: 9.38 79: 10.19 80: 13.88 81: 12.34 82: 11.01 83: 13.94 84: 9.94 85: 10.64 86: 10.29 87: 9.78 88: 9.98 89: 9.87 90: 10.50 91: 9.62 92: 10.29 93: 9.93 94: 10.54 95: 11.36 96: 10.17 97: 18.47 98: 15.59 99: 10.35 100: 14.98 101: 13.99 102: 10.47 103: 11.15 104: 11.15 105: 11.10 106: 11.19 107: 11.18 108: 11.14 109: 9.77 110: 9.93 111: 9.67 112: 10.33 113: 10.21 114: 9.67 115: 10.79 116: 9.75 117: 10.29 118: 5.41 119: 4.40 120: 5.68 121: 4.91 122: 7.36 123: 5.86 124: 6.63 125: 6.78 126: 8.65 127: 9.25 128: 7.53 129: 9.17 130: 7.53 131: 9.43 132: 8.32 133: 8.78 134: 7.15 135: 7.88 136: 3.68 137: 7.36 138: 4.00 139: 3.47 140: 3.62 141: 4.32 142: 3.96 143: 8.25 144: 8.85 145: 8.77 146: 3.97 147: 4.68 148: 3.78 149: 4.19 150: 5.86 151: 6.25 152: 3.30 153: 3.62 154: 7.69 155: 3.03 156: 3.75 157: 4.15 158: 4.02 159: 4.11 160: 3.60 161: 5.52 162: 4.22 163: 4.18 164: 4.92 165: 5.97 166: 3.90 167: 3.37 168: 7.65 169: 7.78 170: 8.71 171: 7.44 172: 10.62 173: 10.77 174: 10.72 175: 7.62 176: 8.52 177: 8.67 178: 8.71 179: 7.26 180: 7.61 181: 7.08 182: 6.35 183: 6.90 184: 7.59 185: 6.60 186: 7.69 187: 8.08 188: 6.78 189: 6.76 190: 6.87 191: 7.33 192: 7.73 193: 7.76 194: 7.40 195: 4.16 196: 4.21 197: 4.32 198: 6.96 199: 6.78 200: 3.05 201: 4.26 202: 3.63 203: 5.98 204: 2.16 205: 3.18 206: 3.45 207: 3.05 208: 5.89 209: 9.37 210: 1.29 211: 1.29 212: 1.36 213: 4.60 214: 4.15 215: 2.80 216: 2.44 217: 1.94 218: 2.10 219: 2.05 220: 2.80 221: 2.69 222: 5.00 223: 5.76 224: 6.08 225: 5.52 226: 6.88 227: 5.82 228: 5.10 229: 7.00 230: 7.65 231: 5.67 232: 4.32 233: 5.62 234: 7.35 235: 7.00 236: 6.62 237: 4.26 238: 4.23 239: 5.01 240: 6.83 241: 7.66 242: 6.49 243: 3.60 244: 3.39 245: 3.42 246: 4.69 247: 4.40 248: 7.56 249: 5.34 250: 6.73 251: 4.51 252: 4.54 253: 8.56 254: 3.73 255: 4.90 256: 10.42 257: 10.64 258: 5.16 259: 9.63 260: 10.88 261: 10.26 262: 6.24 263: 8.38 264: 4.94 265: 4.31 266: 4.12 267: 4.00 268: 3.11 269: 3.09 270: 3.09 271: 9.22 272: 9.24 273: 9.39 274: 8.67 275: 8.66 276: 8.63 277: 2.32 278: 1.95 279: 2.26 280: 2.33 281: 2.19 282: 1.94 283: 1.92 284: 2.12 285: 2.18 286: 9.02 287: 9.05 288: 8.73 289: 1.95 290: 1.69 291: 3.47 292: 5.71 293: 1.91 294: 3.48 295: 1.67 296: 9.46 297: 9.42 298: 1.67 299: 1.73 300: 1.66 301: 1.74 302: 11.47 303: 11.48 304: 11.37 305: 11.53 306: 11.44 307: 11.46 308: 11.47 309: 11.46 310: 11.47 311: 11.46 312: 11.48 313: 11.51 314: 1.78 315: 1.78 316: 1.75 317: 1.71 318: 1.72 319: 1.75 320: 1.71 321: 1.59 322: 1.60 323: 1.74 324: 1.75 325: 1.62 326: 1.76 327: 1.92 328: 1.94 329: 1.83 330: 1.98 331: 1.96 332: 1.51 333: 1.54 334: 1.71 335: 1.59 336: 1.64 337: 1.49 338: 1.72 339: 1.76 340: 1.71 341: 1.71 342: 1.80 343: 1.93 344: 1.89 345: 1.86 346: 1.86 347: 1.70 348: 1.39 349: 1.47 350: 1.52 351: 1.78 352: 1.78 353: 1.80 354: 1.78 355: 1.79 356: 1.77 357: 1.83 358: 1.83 359: 1.82 360: 1.76 361: 1.76 362: 1.77 363: 1.77 364: 1.87 365: 1.83 366: 1.84 367: 1.87 368: 1.86 369: 1.87 370: 1.84 371: 1.86 372: 1.85 373: 1.86 374: 1.92 375: 1.91 376: 1.90 377: 1.72 378: 1.80 IR intensities (km·mol⁻¹) 1: 0.01 2: 0.10 3: 0.13 4: 0.24 5: 0.07 6: 0.47 7: 0.11 8: 0.18 9: 0.10 10: 0.17 11: 0.18 12: 0.07 13: 0.24 14: 0.28 15: 0.03 16: 0.16 17: 0.06 18: 0.29 19: 0.38 20: 0.07 21: 0.51 22: 0.06 23: 2.48 24: 0.51 25: 0.73 26: 0.55 27: 0.19 28: 1.79 29: 1.83 30: 0.11 31: 0.88 32: 0.11 33: 0.44 34: 0.05 35: 6.25 36: 1.06 37: 1.51 38: 0.79 39: 2.76 40: 1.51 41: 4.53 42: 0.79 43: 1.03 44: 0.87 45: 3.07 46: 0.58 47: 1.44 48: 0.81 49: 13.45 50: 11.04 51: 4.03 52: 5.24 53: 3.60 54: 1.97 55: 4.03 56: 1.69 57: 3.40 58: 1.21 59: 18.14 60: 8.24 61: 3.31 62: 1.31 63: 0.85 64: 0.08 65: 10.60 66: 6.12 67: 9.66 68: 10.37 69: 7.91 70: 5.08 71: 0.33 72: 0.13 73: 0.03 74: 0.81 75: 13.02 76: 2.65 77: 0.87 78: 0.64 79: 3.37 80: 33.38 81: 21.24 82: 28.28 83: 21.33 84: 0.93 85: 18.37 86: 7.68 87: 8.29 88: 9.13 89: 2.47 90: 0.87 91: 6.98 92: 4.90 93: 15.92 94: 9.55 95: 13.55 96: 5.24 97: 31.05 98: 35.97 99: 6.27 100: 32.72 101: 14.97 102: 7.66 103: 0.80 104: 0.14 105: 0.28 106: 0.40 107: 0.40 108: 0.11 109: 4.65 110: 2.27 111: 3.82 112: 1.00 113: 2.37 114: 3.12 115: 0.95 116: 12.37 117: 9.62 118:470.65 119: 26.56 120: 30.15 121: 5.75 122: 30.22 123: 14.87 124: 2.88 125: 25.05 126: 1.09 127: 3.19 128: 16.41 129: 10.26 130: 4.34 131: 6.65 132: 30.69 133: 3.71 134: 62.58 135: 31.08 136: 6.70 137: 18.66 138: 2.92 139: 0.53 140: 0.03 141: 0.14 142: 0.33 143: 0.73 144: 3.84 145: 3.89 146: 1.42 147: 10.57 148: 0.86 149: 0.80 150: 14.66 151: 2.96 152: 3.29 153: 4.02 154: 20.25 155: 1.17 156: 0.94 157: 2.00 158: 1.87 159: 3.22 160: 1.13 161: 5.30 162: 0.03 163: 0.24 164: 5.05 165: 5.23 166: 0.12 167: 0.44 168: 19.61 169: 27.30 170: 90.71 171: 24.45 172: 3.72 173: 10.43 174: 6.64 175: 58.80 176: 4.34 177: 6.01 178: 0.85 179: 5.56 180: 0.76 181: 38.78 182: 7.17 183: 16.05 184: 49.73 185: 19.68 186: 65.89 187: 48.84 188: 32.19 189: 5.87 190: 9.49 191: 2.31 192: 25.70 193: 72.70 194: 7.03 195: 1.38 196: 0.76 197: 3.59 198: 41.12 199: 26.02 200: 6.53 201: 9.67 202: 6.02 203: 51.33 204: 14.81 205: 24.43 206: 39.27 207: 4.89 208: 6.95 209: 94.00 210: 1.35 211: 0.22 212: 1.01 213: 76.53 214: 79.68 215: 30.52 216: 14.00 217: 1.26 218: 4.61 219: 11.24 220: 16.54 221: 49.00 222: 28.03 223: 87.19 224: 3.04 225: 6.83 226: 85.84 227: 23.10 228: 11.18 229: 55.00 230: 56.29 231: 61.86 232: 33.94 233: 33.41 234: 50.76 235: 2.03 236: 16.70 237: 10.22 238: 5.80 239: 20.40 240: 12.85 241: 3.60 242: 6.24 243: 6.11 244: 2.65 245: 5.02 246: 37.27 247: 50.09 248: 85.53 249: 9.96 250: 15.97 251: 60.65 252: 4.54 253: 46.26 254: 16.76 255: 17.28 256: 3.85 257: 0.95 258: 23.58 259: 0.31 260: 9.08 261: 2.54 262: 7.88 263: 13.65 264: 19.34 265: 5.26 266: 10.82 267: 8.39 268: 0.79 269: 2.05 270: 4.13 271: 3.00 272: 3.67 273: 3.51 274: 5.53 275: 2.74 276: 0.61 277: 1.34 278: 1.58 279: 0.51 280: 4.61 281: 0.50 282: 0.49 283: 1.31 284: 3.24 285: 4.49 286: 5.97 287: 4.82 288: 6.97 289: 4.98 290: 5.40 291: 14.98 292: 10.89 293: 3.23 294: 12.48 295: 1.02 296: 31.00 297: 23.47 298: 1.58 299: 5.14 300: 2.88 301: 1.19 302:274.34 303: 34.10 304: 97.79 305: 15.14 306: 75.68 307: 0.41 308: 11.16 309:167.76 310: 8.78 311: 27.98 312:111.80 313:116.28 314:149.38 315:115.84 316: 68.81 317:112.35 318: 36.25 319: 30.86 320:297.85 321:149.33 322:156.56 323: 90.47 324: 36.79 325:117.23 326: 43.24 327: 45.26 328: 35.92 329: 24.82 330: 38.55 331: 68.52 332:103.88 333: 94.79 334: 16.49 335: 24.23 336: 37.91 337: 87.29 338: 51.80 339: 76.89 340: 35.87 341: 78.87 342: 51.46 343: 42.09 344: 42.28 345: 34.11 346: 66.11 347: 60.49 348: 58.07 349: 49.22 350: 43.81 351: 37.97 352: 61.41 353: 70.59 354: 16.64 355: 64.33 356: 20.94 357: 58.30 358:154.73 359: 48.92 360: 0.50 361: 4.66 362: 54.27 363: 21.98 364: 95.34 365: 81.45 366:115.29 367:168.71 368:130.40 369: 63.19 370: 44.83 371:104.19 372:144.04 373: 22.18 374: 74.75 375: 61.33 376: 74.65 377: 46.38 378: 22.95 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 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304: 0.00 305: 0.00 306: 0.00 307: 0.00 308: 0.00 309: 0.00 310: 0.00 311: 0.00 312: 0.00 313: 0.00 314: 0.00 315: 0.00 316: 0.00 317: 0.00 318: 0.00 319: 0.00 320: 0.00 321: 0.00 322: 0.00 323: 0.00 324: 0.00 325: 0.00 326: 0.00 327: 0.00 328: 0.00 329: 0.00 330: 0.00 331: 0.00 332: 0.00 333: 0.00 334: 0.00 335: 0.00 336: 0.00 337: 0.00 338: 0.00 339: 0.00 340: 0.00 341: 0.00 342: 0.00 343: 0.00 344: 0.00 345: 0.00 346: 0.00 347: 0.00 348: 0.00 349: 0.00 350: 0.00 351: 0.00 352: 0.00 353: 0.00 354: 0.00 355: 0.00 356: 0.00 357: 0.00 358: 0.00 359: 0.00 360: 0.00 361: 0.00 362: 0.00 363: 0.00 364: 0.00 365: 0.00 366: 0.00 367: 0.00 368: 0.00 369: 0.00 370: 0.00 371: 0.00 372: 0.00 373: 0.00 374: 0.00 375: 0.00 376: 0.00 377: 0.00 378: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo inverting freq 1 6.7339211399132166 inverting freq 2 1.7606193832188619 ................................................... : SETUP : :.................................................: : # frequencies 372 : : # imaginary freq. 0 : : linear? false : : only rotor calc. false : : symmetry c1 : : rotational number 1 : : scaling factor 1.0000000 : : rotor cutoff 50.0000000 cm⁻¹ : : imag. cutoff -20.0000000 cm⁻¹ : :.................................................: mode ω/cm⁻¹ T·S(HO)/kcal·mol⁻¹ T·S(FR)/kcal·mol⁻¹ T·S(vib) ------------------------------------------------------------------------ 1 6.73 -2.62274 ( 0.03%) -1.65044 ( 99.97%) -1.65076 2 1.76 -3.41753 ( 0.00%) -2.04776 (100.00%) -2.04776 3 7.49 -2.55996 ( 0.05%) -1.61905 ( 99.95%) -1.61953 4 12.27 -2.26715 ( 0.36%) -1.47263 ( 99.64%) -1.47550 5 14.30 -2.17680 ( 0.66%) -1.42745 ( 99.34%) -1.43242 6 19.04 -2.00726 ( 2.06%) -1.34263 ( 97.94%) -1.35631 7 19.47 -1.99399 ( 2.25%) -1.33599 ( 97.75%) -1.35077 8 23.38 -1.88547 ( 4.56%) -1.28169 ( 95.44%) -1.30925 9 25.63 -1.83118 ( 6.46%) -1.25451 ( 93.54%) -1.29175 10 30.17 -1.73475 ( 11.70%) -1.20623 ( 88.30%) -1.26807 11 31.49 -1.70945 ( 13.59%) -1.19355 ( 86.41%) -1.26365 12 32.55 -1.68978 ( 15.23%) -1.18370 ( 84.77%) -1.26076 13 38.07 -1.59718 ( 25.16%) -1.13729 ( 74.84%) -1.25299 14 41.00 -1.55337 ( 31.14%) -1.11531 ( 68.86%) -1.25173 15 43.47 -1.51889 ( 36.36%) -1.09802 ( 63.64%) -1.25103 16 47.33 -1.46866 ( 44.54%) -1.07280 ( 55.46%) -1.24910 17 50.68 -1.42828 ( 51.36%) -1.05252 ( 48.64%) -1.24551 18 53.80 -1.39312 ( 57.27%) -1.03484 ( 42.73%) -1.24004 19 54.81 -1.38214 ( 59.09%) -1.02932 ( 40.91%) -1.23779 20 56.49 -1.36442 ( 61.96%) -1.02041 ( 38.04%) -1.23357 21 63.31 -1.29737 ( 71.99%) -0.98665 ( 28.01%) -1.21033 22 66.85 -1.26538 ( 76.16%) -0.97052 ( 23.84%) -1.19509 23 68.06 -1.25483 ( 77.44%) -0.96520 ( 22.56%) -1.18949 24 76.77 -1.18419 ( 84.75%) -0.92952 ( 15.25%) -1.14536 25 91.69 -1.08039 ( 91.88%) -0.87691 ( 8.12%) -1.06386 26 97.72 -1.04328 ( 93.59%) -0.85803 ( 6.41%) -1.03140 27 104.56 -1.00402 ( 95.03%) -0.83800 ( 4.97%) -0.99577 28 114.87 -0.94956 ( 96.54%) -0.81013 ( 3.46%) -0.94473 29 128.64 -0.88440 ( 97.77%) -0.77660 ( 2.23%) -0.88199 30 134.65 -0.85824 ( 98.13%) -0.76308 ( 1.87%) -0.85646 31 147.54 -0.80612 ( 98.70%) -0.73600 ( 1.30%) -0.80520 32 154.35 -0.78054 ( 98.91%) -0.72263 ( 1.09%) -0.77991 33 157.39 -0.76952 ( 98.99%) -0.71685 ( 1.01%) -0.76898 34 163.90 -0.74665 ( 99.14%) -0.70484 ( 0.86%) -0.74629 35 172.89 -0.71669 ( 99.31%) -0.68902 ( 0.69%) -0.71650 36 175.87 -0.70717 ( 99.35%) -0.68397 ( 0.65%) -0.70702 37 184.54 -0.68037 ( 99.46%) -0.66970 ( 0.54%) -0.68032 38 197.46 -0.64300 ( 99.59%) -0.64966 ( 0.41%) -0.64303 39 203.17 -0.62737 ( 99.63%) -0.64121 ( 0.37%) -0.62742 40 206.56 -0.61832 ( 99.66%) -0.63631 ( 0.34%) -0.61838 41 213.71 -0.59980 ( 99.70%) -0.62623 ( 0.30%) -0.59988 42 227.29 -0.56656 ( 99.77%) -0.60798 ( 0.23%) -0.56665 43 231.84 -0.55594 ( 99.78%) -0.60210 ( 0.22%) -0.55604 44 233.70 -0.55169 ( 99.79%) -0.59974 ( 0.21%) -0.55179 45 242.10 -0.53291 ( 99.82%) -0.58928 ( 0.18%) -0.53301 46 250.22 -0.51552 ( 99.84%) -0.57951 ( 0.16%) -0.51562 47 254.55 -0.50652 ( 99.85%) -0.57443 ( 0.15%) -0.50662 48 256.63 -0.50226 ( 99.86%) -0.57202 ( 0.14%) -0.50236 49 258.82 -0.49784 ( 99.86%) -0.56950 ( 0.14%) -0.49793 50 270.01 -0.47590 ( 99.88%) -0.55696 ( 0.12%) -0.47599 51 277.12 -0.46255 ( 99.89%) -0.54926 ( 0.11%) -0.46264 52 280.56 -0.45624 ( 99.90%) -0.54560 ( 0.10%) -0.45633 53 287.57 -0.44371 ( 99.91%) -0.53829 ( 0.09%) -0.44380 54 293.68 -0.43311 ( 99.92%) -0.53206 ( 0.08%) -0.43319 55 297.86 -0.42603 ( 99.92%) -0.52788 ( 0.08%) -0.42611 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.125E+33 35969.660 212.449 231.892 ROT 0.198E+09 888.752 2.981 40.948 INT 0.248E+41 36858.412 215.430 272.840 TR 0.259E+29 1481.254 4.968 46.227 TOT 38339.6662 220.3984 319.0669 1334.9758 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.610981E-01 0.110926E+01 0.151599E+00 0.957660E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -167.563977595170 Eh :: ::.................................................:: :: total energy -168.521637998573 Eh :: :: zero point energy 1.048161223422 Eh :: :: G(RRHO) w/o ZPVE -0.090500820019 Eh :: :: G(RRHO) contrib. 0.957660403403 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 -168.521637998573 Eh | | TOTAL ENTHALPY -167.412378627973 Eh | | TOTAL FREE ENERGY -167.563977595170 Eh | | GRADIENT NORM 0.000340059358 Eh/α | | HOMO-LUMO GAP 0.303698166259 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:49:56.721 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 1 min, 21.914 sec * cpu-time: 0 d, 0 h, 8 min, 56.574 sec * ratio c/w: 6.550 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.198 sec * cpu-time: 0 d, 0 h, 0 min, 1.380 sec * ratio c/w: 6.986 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 21.795 sec * cpu-time: 0 d, 0 h, 2 min, 32.374 sec * ratio c/w: 6.991 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 59.419 sec * cpu-time: 0 d, 0 h, 6 min, 21.235 sec * ratio c/w: 6.416 speedup