----------------------------------------------------------- | ===================== | | 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 09:49:07.895 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 0 --ohess -- orca.xyz hostname : node066 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 257 : : # atomic orbitals 253 : : # shells 145 : : # electrons 250 : : 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 -137.2452001 -0.137245E+03 0.650E-05 1.33 0.0 T 2 -137.2452001 -0.952127E-11 0.772E-05 1.33 132.9 T 3 -137.2452001 -0.529496E-10 0.476E-05 1.33 215.8 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0573558 -28.7721 ... ... ... ... 119 2.0000 -0.3887761 -10.5791 120 2.0000 -0.3876982 -10.5498 121 2.0000 -0.3439401 -9.3591 122 2.0000 -0.3423154 -9.3149 123 2.0000 -0.3240784 -8.8186 124 2.0000 -0.3150869 -8.5739 125 2.0000 -0.2917593 -7.9392 (HOMO) 126 -0.2429880 -6.6120 (LUMO) 127 -0.2415622 -6.5732 128 -0.2347264 -6.3872 129 -0.2302337 -6.2650 130 -0.2296667 -6.2495 ... ... ... 253 1.5524758 42.2450 ------------------------------------------------------------- HL-Gap 0.0487713 Eh 1.3271 eV Fermi-level -0.2674691 Eh -7.2782 eV SCC (total) 0 d, 0 h, 0 min, 0.083 sec SCC setup ... 0 min, 0.002 sec ( 2.808%) Dispersion ... 0 min, 0.002 sec ( 1.990%) classical contributions ... 0 min, 0.000 sec ( 0.356%) integral evaluation ... 0 min, 0.011 sec ( 13.614%) iterations ... 0 min, 0.028 sec ( 33.611%) molecular gradient ... 0 min, 0.038 sec ( 46.326%) printout ... 0 min, 0.001 sec ( 1.268%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -135.529606914349 Eh :: :: total w/o Gsasa/hb -135.485481308418 Eh :: :: gradient norm 0.073011992000 Eh/a0 :: :: HOMO-LUMO gap 1.327134599718 eV :: ::.................................................:: :: SCC energy -137.245200088207 Eh :: :: -> isotropic ES 0.097647523512 Eh :: :: -> anisotropic ES 0.019110914693 Eh :: :: -> anisotropic XC 0.086623489622 Eh :: :: -> dispersion -0.133972366337 Eh :: :: -> Gsolv -0.053746692563 Eh :: :: -> Gelec -0.009621086631 Eh :: :: -> Gsasa -0.048649485803 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.710014595477 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000003 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 285 : : ANC micro-cycles 20 : : degrees of freedom 279 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9607483203802485E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010037 0.010089 0.010122 0.010204 0.010256 0.010280 0.010379 0.010446 0.010600 0.010823 0.010828 Highest eigenvalues 1.886918 1.887205 1.948047 1.949100 1.949538 2.050394 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -137.2452001 -0.137245E+03 0.437E-05 1.33 0.0 T 2 -137.2452001 0.785292E-10 0.736E-05 1.33 139.4 T 3 -137.2452001 -0.123663E-09 0.269E-05 1.33 381.5 T SCC iter. ... 0 min, 0.025 sec gradient ... 0 min, 0.037 sec * total energy : -135.5296069 Eh change -0.7585754E-10 Eh gradient norm : 0.0730120 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3600404 α lambda -0.1627742E-01 maximum displ.: 0.0907788 α in ANC's #168, #69, #55, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -137.3372446 -0.137337E+03 0.215E-01 1.36 0.0 T 2 -137.3372978 -0.532503E-04 0.267E-01 1.42 1.0 T 3 -137.3375605 -0.262679E-03 0.862E-02 1.42 1.0 T 4 -137.3375753 -0.147837E-04 0.516E-02 1.41 1.0 T 5 -137.3375807 -0.539318E-05 0.402E-02 1.42 1.0 T 6 -137.3375881 -0.739801E-05 0.752E-03 1.42 1.4 T 7 -137.3375887 -0.605143E-06 0.650E-03 1.42 1.6 T 8 -137.3375891 -0.380849E-06 0.531E-03 1.42 1.9 T 9 -137.3375897 -0.618176E-06 0.326E-03 1.42 3.1 T 10 -137.3375898 -0.124726E-06 0.340E-03 1.42 3.0 T 11 -137.3375901 -0.296590E-06 0.168E-03 1.42 6.1 T 12 -137.3375902 -0.122622E-06 0.631E-04 1.42 16.3 T 13 -137.3375902 -0.715082E-08 0.509E-04 1.42 20.1 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.038 sec * total energy : -135.5408367 Eh change -0.1122983E-01 Eh gradient norm : 0.0309793 Eh/α predicted -0.9194563E-02 ( -18.12%) displ. norm : 0.3451582 α lambda -0.5185630E-02 maximum displ.: 0.0894131 α in ANC's #55, #22, #68, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -137.3857359 -0.137386E+03 0.167E-01 1.41 0.0 T 2 -137.3854867 0.249184E-03 0.187E-01 1.46 1.0 T 3 -137.3859111 -0.424327E-03 0.735E-02 1.46 1.0 T 4 -137.3859578 -0.467321E-04 0.485E-02 1.46 1.0 T 5 -137.3859970 -0.392464E-04 0.300E-02 1.46 1.0 T 6 -137.3860031 -0.603008E-05 0.769E-03 1.46 1.3 T 7 -137.3860038 -0.730759E-06 0.618E-03 1.46 1.7 T 8 -137.3860043 -0.493009E-06 0.403E-03 1.46 2.5 T 9 -137.3860046 -0.311380E-06 0.273E-03 1.46 3.8 T 10 -137.3860047 -0.131815E-06 0.237E-03 1.46 4.3 T 11 -137.3860049 -0.152184E-06 0.137E-03 1.46 7.5 T 12 -137.3860049 -0.388611E-07 0.935E-04 1.46 11.0 T 13 -137.3860050 -0.435646E-07 0.473E-04 1.46 21.7 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.037 sec * total energy : -135.5432999 Eh change -0.2463173E-02 Eh gradient norm : 0.0182584 Eh/α predicted -0.2903300E-02 ( 17.87%) displ. norm : 0.4477253 α lambda -0.4332308E-02 maximum displ.: 0.1260361 α in ANC's #14, #46, #44, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -137.4066138 -0.137407E+03 0.453E-01 1.45 0.0 T 2 -137.4035365 0.307723E-02 0.880E-01 1.48 1.0 T 3 -137.4078086 -0.427201E-02 0.912E-02 1.47 1.0 T 4 -137.4077846 0.239573E-04 0.101E-01 1.47 1.0 T 5 -137.4078329 -0.483126E-04 0.252E-02 1.47 1.0 T 6 -137.4078395 -0.657178E-05 0.118E-02 1.47 1.0 T 7 -137.4078403 -0.817517E-06 0.603E-03 1.47 1.7 T 8 -137.4078407 -0.368576E-06 0.368E-03 1.47 2.8 T 9 -137.4078409 -0.249071E-06 0.315E-03 1.47 3.3 T 10 -137.4078410 -0.105042E-06 0.215E-03 1.47 4.8 T 11 -137.4078412 -0.138998E-06 0.125E-03 1.47 8.2 T 12 -137.4078412 -0.770126E-07 0.561E-04 1.47 18.3 T 13 -137.4078412 0.172224E-08 0.586E-04 1.47 17.5 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.038 sec * total energy : -135.5404526 Eh change 0.2847368E-02 Eh gradient norm : 0.0456845 Eh/α predicted -0.2600378E-02 (-191.33%) displ. norm : 0.2340276 α lambda -0.7481821E-02 maximum displ.: 0.0959489 α in ANC's #46, #44, #11, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -137.3904358 -0.137390E+03 0.270E-01 1.47 0.0 T 2 -137.3872504 0.318537E-02 0.526E-01 1.44 1.0 T 3 -137.3914622 -0.421184E-02 0.656E-02 1.47 1.0 T 4 -137.3914578 0.443995E-05 0.705E-02 1.47 1.0 T 5 -137.3914731 -0.153195E-04 0.188E-02 1.47 1.0 T 6 -137.3914765 -0.342332E-05 0.848E-03 1.47 1.2 T 7 -137.3914768 -0.239954E-06 0.336E-03 1.47 3.1 T 8 -137.3914769 -0.114431E-06 0.169E-03 1.47 6.1 T 9 -137.3914769 -0.478972E-07 0.126E-03 1.47 8.1 T 10 -137.3914770 -0.173332E-07 0.102E-03 1.47 10.1 T 11 -137.3914770 -0.228994E-07 0.666E-04 1.47 15.4 T 12 -137.3914770 -0.178222E-07 0.434E-04 1.47 23.6 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.037 sec * total energy : -135.5444007 Eh change -0.3948157E-02 Eh gradient norm : 0.0083010 Eh/α predicted -0.3945791E-02 ( -0.06%) displ. norm : 0.1355782 α lambda -0.3570407E-03 maximum displ.: 0.0632058 α in ANC's #13, #22, #18, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -137.3848819 -0.137385E+03 0.550E-02 1.48 0.0 T 2 -137.3848160 0.658914E-04 0.931E-02 1.47 1.0 T 3 -137.3849053 -0.893536E-04 0.166E-02 1.47 1.0 T 4 -137.3849041 0.123364E-05 0.165E-02 1.47 1.0 T 5 -137.3849061 -0.203872E-05 0.495E-03 1.47 2.1 T 6 -137.3849063 -0.141008E-06 0.215E-03 1.47 4.8 T 7 -137.3849063 -0.356841E-07 0.680E-04 1.47 15.1 T 8 -137.3849063 -0.447926E-08 0.273E-04 1.47 37.6 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.039 sec * total energy : -135.5446537 Eh change -0.2530307E-03 Eh gradient norm : 0.0050086 Eh/α predicted -0.1818526E-03 ( -28.13%) displ. norm : 0.2895996 α lambda -0.4211977E-03 maximum displ.: 0.1442185 α in ANC's #13, #22, #18, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -137.3809074 -0.137381E+03 0.618E-02 1.48 0.0 T 2 -137.3808847 0.226660E-04 0.567E-02 1.47 1.0 T 3 -137.3809025 -0.177800E-04 0.407E-02 1.47 1.0 T 4 -137.3809185 -0.159828E-04 0.180E-02 1.47 1.0 T 5 -137.3809202 -0.165521E-05 0.686E-03 1.47 1.5 T 6 -137.3809204 -0.247816E-06 0.210E-03 1.47 4.9 T 7 -137.3809205 -0.594797E-07 0.135E-03 1.47 7.6 T 8 -137.3809205 -0.170867E-07 0.669E-04 1.47 15.3 T 9 -137.3809205 -0.469015E-08 0.465E-04 1.47 22.1 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.039 sec * total energy : -135.5449219 Eh change -0.2681849E-03 Eh gradient norm : 0.0045755 Eh/α predicted -0.2283244E-03 ( -14.86%) displ. norm : 0.2757222 α lambda -0.2574365E-03 maximum displ.: 0.1514529 α in ANC's #13, #7, #22, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -137.3804107 -0.137380E+03 0.133E-01 1.47 0.0 T 2 -137.3802498 0.160904E-03 0.247E-01 1.47 1.0 T 3 -137.3804762 -0.226339E-03 0.309E-02 1.47 1.0 T 4 -137.3804732 0.302444E-05 0.364E-02 1.47 1.0 T 5 -137.3804776 -0.446010E-05 0.518E-03 1.47 2.0 T 6 -137.3804778 -0.229119E-06 0.327E-03 1.47 3.1 T 7 -137.3804779 -0.416227E-07 0.130E-03 1.47 7.9 T 8 -137.3804779 -0.139037E-07 0.678E-04 1.47 15.1 T 9 -137.3804779 -0.459701E-08 0.588E-04 1.47 17.4 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.039 sec * total energy : -135.5450720 Eh change -0.1500847E-03 Eh gradient norm : 0.0066938 Eh/α predicted -0.1385293E-03 ( -7.70%) displ. norm : 0.2019216 α lambda -0.2030942E-03 maximum displ.: 0.1177441 α in ANC's #13, #11, #16, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -137.3849026 -0.137385E+03 0.467E-02 1.47 0.0 T 2 -137.3848220 0.806117E-04 0.527E-02 1.47 1.0 T 3 -137.3849150 -0.929784E-04 0.273E-02 1.48 1.0 T 4 -137.3849313 -0.162977E-04 0.194E-02 1.47 1.0 T 5 -137.3849319 -0.659464E-06 0.745E-03 1.48 1.4 T 6 -137.3849323 -0.371496E-06 0.142E-03 1.48 7.2 T 7 -137.3849323 -0.934429E-08 0.772E-04 1.48 13.3 T 8 -137.3849323 -0.140313E-07 0.398E-04 1.48 25.8 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.039 sec * total energy : -135.5451877 Eh change -0.1157398E-03 Eh gradient norm : 0.0037755 Eh/α predicted -0.1057008E-03 ( -8.67%) displ. norm : 0.1516119 α lambda -0.1094856E-03 maximum displ.: 0.0971719 α in ANC's #13, #7, #11, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -137.3874292 -0.137387E+03 0.480E-02 1.48 0.0 T 2 -137.3874122 0.170238E-04 0.826E-02 1.48 1.0 T 3 -137.3874371 -0.248828E-04 0.146E-02 1.48 1.0 T 4 -137.3874365 0.566409E-06 0.146E-02 1.48 1.0 T 5 -137.3874372 -0.733929E-06 0.352E-03 1.48 2.9 T 6 -137.3874373 -0.905777E-07 0.119E-03 1.48 8.6 T 7 -137.3874373 -0.457968E-08 0.686E-04 1.48 14.9 T 8 -137.3874373 -0.355854E-08 0.299E-04 1.48 34.3 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.039 sec * total energy : -135.5452733 Eh change -0.8550249E-04 Eh gradient norm : 0.0020191 Eh/α predicted -0.5600420E-04 ( -34.50%) displ. norm : 0.2118759 α lambda -0.1243052E-03 maximum displ.: 0.1274785 α in ANC's #13, #7, #11, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -137.3886637 -0.137389E+03 0.506E-02 1.48 0.0 T 2 -137.3886475 0.162565E-04 0.821E-02 1.48 1.0 T 3 -137.3886711 -0.235669E-04 0.173E-02 1.48 1.0 T 4 -137.3886706 0.459919E-06 0.136E-02 1.48 1.0 T 5 -137.3886713 -0.716976E-06 0.306E-03 1.48 3.4 T 6 -137.3886714 -0.685829E-07 0.122E-03 1.48 8.4 T 7 -137.3886714 -0.624183E-08 0.982E-04 1.48 10.5 T 8 -137.3886714 -0.100924E-07 0.490E-04 1.48 21.0 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.038 sec * total energy : -135.5453696 Eh change -0.9638345E-04 Eh gradient norm : 0.0027577 Eh/α predicted -0.6494811E-04 ( -32.61%) displ. norm : 0.2722564 α lambda -0.1171531E-03 maximum displ.: 0.1610656 α in ANC's #13, #11, #7, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -137.3883147 -0.137388E+03 0.465E-02 1.48 0.0 T 2 -137.3883076 0.705898E-05 0.595E-02 1.48 1.0 T 3 -137.3883182 -0.105552E-04 0.220E-02 1.48 1.0 T 4 -137.3883185 -0.329174E-06 0.719E-03 1.48 1.4 T 5 -137.3883188 -0.299057E-06 0.278E-03 1.48 3.7 T 6 -137.3883189 -0.516767E-07 0.103E-03 1.48 10.0 T 7 -137.3883189 -0.697014E-08 0.104E-03 1.48 9.9 T 8 -137.3883189 -0.986333E-08 0.509E-04 1.48 20.2 T 9 -137.3883189 -0.541959E-08 0.408E-04 1.48 25.1 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.039 sec * total energy : -135.5454576 Eh change -0.8798461E-04 Eh gradient norm : 0.0029577 Eh/α predicted -0.6292715E-04 ( -28.48%) displ. norm : 0.2629058 α lambda -0.8178641E-04 maximum displ.: 0.1548261 α in ANC's #13, #11, #1, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -137.3872020 -0.137387E+03 0.433E-02 1.48 0.0 T 2 -137.3871957 0.629309E-05 0.552E-02 1.48 1.0 T 3 -137.3872049 -0.921471E-05 0.205E-02 1.48 1.0 T 4 -137.3872052 -0.299717E-06 0.619E-03 1.48 1.7 T 5 -137.3872054 -0.253183E-06 0.234E-03 1.48 4.4 T 6 -137.3872055 -0.381791E-07 0.688E-04 1.48 14.9 T 7 -137.3872055 -0.150902E-08 0.701E-04 1.48 14.6 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.039 sec * total energy : -135.5455171 Eh change -0.5947677E-04 Eh gradient norm : 0.0022156 Eh/α predicted -0.4372652E-04 ( -26.48%) displ. norm : 0.2045763 α lambda -0.4855328E-04 maximum displ.: 0.1163721 α in ANC's #13, #1, #11, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -137.3867695 -0.137387E+03 0.287E-02 1.49 0.0 T 2 -137.3867681 0.142748E-05 0.305E-02 1.49 1.0 T 3 -137.3867703 -0.219430E-05 0.162E-02 1.49 1.0 T 4 -137.3867706 -0.327265E-06 0.421E-03 1.49 2.4 T 5 -137.3867708 -0.164772E-06 0.200E-03 1.49 5.1 T 6 -137.3867708 -0.218481E-07 0.464E-04 1.49 22.1 T 7 -137.3867708 -0.245819E-09 0.436E-04 1.49 23.5 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.038 sec * total energy : -135.5455520 Eh change -0.3493392E-04 Eh gradient norm : 0.0014093 Eh/α predicted -0.2529487E-04 ( -27.59%) displ. norm : 0.2260601 α lambda -0.3249185E-04 maximum displ.: 0.1152968 α in ANC's #13, #3, #1, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -137.3866571 -0.137387E+03 0.318E-02 1.50 0.0 T 2 -137.3866540 0.306677E-05 0.397E-02 1.49 1.0 T 3 -137.3866589 -0.489665E-05 0.150E-02 1.49 1.0 T 4 -137.3866590 -0.703703E-07 0.678E-03 1.49 1.5 T 5 -137.3866593 -0.274465E-06 0.221E-03 1.49 4.6 T 6 -137.3866593 -0.422922E-07 0.821E-04 1.49 12.5 T 7 -137.3866593 -0.657624E-08 0.845E-04 1.49 12.1 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.039 sec * total energy : -135.5455831 Eh change -0.3106376E-04 Eh gradient norm : 0.0014146 Eh/α predicted -0.1661989E-04 ( -46.50%) displ. norm : 0.1165014 α lambda -0.2187969E-04 maximum displ.: 0.0526732 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -137.3874953 -0.137387E+03 0.166E-02 1.50 0.0 T 2 -137.3874944 0.870253E-06 0.214E-02 1.50 1.0 T 3 -137.3874957 -0.132754E-05 0.782E-03 1.50 1.3 T 4 -137.3874957 -0.108606E-07 0.452E-03 1.50 2.3 T 5 -137.3874958 -0.835260E-07 0.799E-04 1.50 12.8 T 6 -137.3874958 -0.614054E-08 0.619E-04 1.50 16.6 T SCC iter. ... 0 min, 0.050 sec gradient ... 0 min, 0.039 sec * total energy : -135.5456085 Eh change -0.2543791E-04 Eh gradient norm : 0.0021527 Eh/α predicted -0.1100789E-04 ( -56.73%) displ. norm : 0.1541909 α lambda -0.4001152E-04 maximum displ.: 0.0688904 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -137.3873061 -0.137387E+03 0.236E-02 1.50 0.0 T 2 -137.3873033 0.278494E-05 0.296E-02 1.50 1.0 T 3 -137.3873071 -0.382841E-05 0.111E-02 1.50 1.0 T 4 -137.3873071 -0.446914E-08 0.406E-03 1.50 2.5 T 5 -137.3873074 -0.287572E-06 0.855E-04 1.50 12.0 T 6 -137.3873074 -0.859552E-08 0.588E-04 1.50 17.5 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.039 sec * total energy : -135.5456367 Eh change -0.2814254E-04 Eh gradient norm : 0.0016416 Eh/α predicted -0.2048306E-04 ( -27.22%) displ. norm : 0.2555343 α lambda -0.3077785E-04 maximum displ.: 0.1164663 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -137.3873288 -0.137387E+03 0.348E-02 1.50 0.0 T 2 -137.3873268 0.197015E-05 0.351E-02 1.50 1.0 T 3 -137.3873296 -0.277993E-05 0.202E-02 1.50 1.0 T 4 -137.3873301 -0.482861E-06 0.842E-03 1.50 1.2 T 5 -137.3873305 -0.407687E-06 0.156E-03 1.50 6.6 T 6 -137.3873305 -0.264375E-07 0.616E-04 1.50 16.7 T 7 -137.3873305 -0.103066E-08 0.627E-04 1.50 16.4 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.039 sec * total energy : -135.5456641 Eh change -0.2746350E-04 Eh gradient norm : 0.0012460 Eh/α predicted -0.1584024E-04 ( -42.32%) displ. norm : 0.2515016 α lambda 0.1524532E-04 maximum displ.: 0.1145274 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -137.3869039 -0.137387E+03 0.342E-02 1.50 0.0 T 2 -137.3869019 0.192976E-05 0.346E-02 1.50 1.0 T 3 -137.3869047 -0.273117E-05 0.199E-02 1.50 1.0 T 4 -137.3869052 -0.485771E-06 0.842E-03 1.50 1.2 T 5 -137.3869056 -0.410385E-06 0.160E-03 1.50 6.4 T 6 -137.3869056 -0.279825E-07 0.696E-04 1.50 14.7 T 7 -137.3869056 -0.239302E-08 0.697E-04 1.50 14.7 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.039 sec * total energy : -135.5456544 Eh change 0.9780704E-05 Eh gradient norm : 0.0021641 Eh/α predicted 0.7832479E-05 ( -19.92%) displ. norm : 0.0878131 α lambda -0.2668324E-04 maximum displ.: 0.0364342 α in ANC's #16, #3, #12, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -137.3875431 -0.137388E+03 0.150E-02 1.50 0.0 T 2 -137.3875426 0.528244E-06 0.182E-02 1.50 1.0 T 3 -137.3875435 -0.874434E-06 0.752E-03 1.50 1.4 T 4 -137.3875435 -0.245025E-07 0.351E-03 1.50 2.9 T 5 -137.3875436 -0.575342E-07 0.913E-04 1.50 11.2 T 6 -137.3875436 -0.753184E-08 0.331E-04 1.50 31.0 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.039 sec * total energy : -135.5456752 Eh change -0.2079999E-04 Eh gradient norm : 0.0012773 Eh/α predicted -0.1344844E-04 ( -35.34%) displ. norm : 0.1257475 α lambda -0.2766264E-04 maximum displ.: 0.0687545 α in ANC's #16, #18, #12, ... * RMSD in coord.: 0.2773814 α energy gain -0.1606824E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9495052416912737E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010037 0.010107 0.010136 0.010231 0.010316 0.010417 0.010443 0.010484 0.010693 0.010937 0.011008 Highest eigenvalues 1.967047 1.972179 2.026428 2.028112 2.030075 2.232650 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -137.3880672 -0.137388E+03 0.256E-02 1.50 0.0 T 2 -137.3880645 0.278303E-05 0.357E-02 1.50 1.0 T 3 -137.3880690 -0.449860E-05 0.109E-02 1.50 1.0 T 4 -137.3880690 -0.171851E-07 0.610E-03 1.50 1.7 T 5 -137.3880691 -0.129589E-06 0.203E-03 1.50 5.0 T 6 -137.3880691 -0.274858E-07 0.592E-04 1.50 17.3 T 7 -137.3880691 -0.166537E-08 0.557E-04 1.50 18.4 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.039 sec * total energy : -135.5456968 Eh change -0.2162247E-04 Eh gradient norm : 0.0007997 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0301447 α lambda -0.7214546E-06 maximum displ.: 0.0109504 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -137.3875829 -0.137388E+03 0.170E-02 1.50 0.0 T 2 -137.3875799 0.307290E-05 0.318E-02 1.50 1.0 T 3 -137.3875842 -0.437776E-05 0.312E-03 1.50 3.3 T 4 -137.3875842 0.399134E-07 0.425E-03 1.50 2.4 T 5 -137.3875843 -0.705744E-07 0.480E-04 1.50 21.4 T 6 -137.3875843 -0.212515E-08 0.371E-04 1.50 27.6 T SCC iter. ... 0 min, 0.050 sec gradient ... 0 min, 0.039 sec * total energy : -135.5457033 Eh change -0.6501165E-05 Eh gradient norm : 0.0004747 Eh/α predicted -0.2831104E-05 ( -56.45%) displ. norm : 0.1460878 α lambda -0.2225484E-04 maximum displ.: 0.0548830 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -137.3858701 -0.137386E+03 0.427E-02 1.49 0.0 T 2 -137.3858556 0.144857E-04 0.723E-02 1.49 1.0 T 3 -137.3858776 -0.219691E-04 0.111E-02 1.49 1.0 T 4 -137.3858772 0.382913E-06 0.983E-03 1.49 1.0 T 5 -137.3858778 -0.604414E-06 0.224E-03 1.49 4.6 T 6 -137.3858779 -0.679242E-07 0.676E-04 1.49 15.2 T 7 -137.3858779 -0.150098E-08 0.644E-04 1.49 15.9 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.039 sec * total energy : -135.5456921 Eh change 0.1113428E-04 Eh gradient norm : 0.0040515 Eh/α predicted -0.1123508E-04 (-200.91%) displ. norm : 0.0329532 α lambda -0.4003585E-04 maximum displ.: 0.0130685 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -137.3863684 -0.137386E+03 0.133E-02 1.49 0.0 T 2 -137.3863672 0.119808E-05 0.228E-02 1.49 1.0 T 3 -137.3863690 -0.187056E-05 0.376E-03 1.49 2.7 T 4 -137.3863690 0.230772E-07 0.398E-03 1.49 2.6 T 5 -137.3863691 -0.549784E-07 0.811E-04 1.49 12.6 T 6 -137.3863691 -0.452695E-08 0.427E-04 1.49 24.0 T SCC iter. ... 0 min, 0.050 sec gradient ... 0 min, 0.039 sec * total energy : -135.5457204 Eh change -0.2823779E-04 Eh gradient norm : 0.0020504 Eh/α predicted -0.2004557E-04 ( -29.01%) displ. norm : 0.0514926 α lambda -0.1963556E-04 maximum displ.: 0.0231014 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -137.3870912 -0.137387E+03 0.709E-03 1.49 0.0 T 2 -137.3870911 0.744309E-07 0.529E-03 1.49 1.9 T 3 -137.3870907 0.383091E-06 0.679E-03 1.49 1.5 T 4 -137.3870913 -0.610089E-06 0.124E-03 1.49 8.3 T 5 -137.3870914 -0.491912E-07 0.562E-04 1.49 18.3 T 6 -137.3870914 -0.108541E-07 0.258E-04 1.49 39.8 T SCC iter. ... 0 min, 0.050 sec gradient ... 0 min, 0.039 sec * total energy : -135.5457331 Eh change -0.1270733E-04 Eh gradient norm : 0.0011136 Eh/α predicted -0.9846951E-05 ( -22.51%) displ. norm : 0.0968753 α lambda -0.9138605E-05 maximum displ.: 0.0448553 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -137.3875138 -0.137388E+03 0.100E-02 1.49 0.0 T 2 -137.3875138 0.316121E-07 0.804E-03 1.49 1.3 T 3 -137.3875138 0.107961E-07 0.737E-03 1.49 1.4 T 4 -137.3875140 -0.159330E-06 0.162E-03 1.49 6.3 T 5 -137.3875140 -0.222119E-07 0.672E-04 1.49 15.3 T 6 -137.3875140 -0.272090E-08 0.218E-04 1.49 47.0 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.039 sec * total energy : -135.5457433 Eh change -0.1021064E-04 Eh gradient norm : 0.0011890 Eh/α predicted -0.4590406E-05 ( -55.04%) displ. norm : 0.1300503 α lambda -0.1099629E-04 maximum displ.: 0.0612016 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -137.3876409 -0.137388E+03 0.155E-02 1.49 0.0 T 2 -137.3876399 0.973006E-06 0.207E-02 1.49 1.0 T 3 -137.3876414 -0.144734E-05 0.698E-03 1.49 1.5 T 4 -137.3876413 0.541449E-07 0.532E-03 1.49 1.9 T 5 -137.3876414 -0.109448E-06 0.827E-04 1.49 12.4 T 6 -137.3876414 -0.616353E-08 0.381E-04 1.49 26.9 T SCC iter. ... 0 min, 0.050 sec gradient ... 0 min, 0.038 sec * total energy : -135.5457561 Eh change -0.1276042E-04 Eh gradient norm : 0.0007359 Eh/α predicted -0.5543989E-05 ( -56.55%) displ. norm : 0.1413932 α lambda -0.8505633E-05 maximum displ.: 0.0683701 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -137.3873913 -0.137387E+03 0.128E-02 1.49 0.0 T 2 -137.3873911 0.238361E-06 0.112E-02 1.49 1.0 T 3 -137.3873912 -0.103972E-06 0.982E-03 1.49 1.0 T 4 -137.3873915 -0.299111E-06 0.264E-03 1.49 3.9 T 5 -137.3873915 -0.521917E-07 0.982E-04 1.49 10.4 T 6 -137.3873916 -0.639591E-08 0.257E-04 1.49 39.9 T SCC iter. ... 0 min, 0.050 sec gradient ... 0 min, 0.039 sec * total energy : -135.5457660 Eh change -0.9986337E-05 Eh gradient norm : 0.0005602 Eh/α predicted -0.4294893E-05 ( -56.99%) displ. norm : 0.1334675 α lambda -0.7501464E-05 maximum displ.: 0.0675704 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -137.3873890 -0.137387E+03 0.135E-02 1.49 0.0 T 2 -137.3873883 0.780841E-06 0.186E-02 1.49 1.0 T 3 -137.3873894 -0.118159E-05 0.592E-03 1.49 1.7 T 4 -137.3873894 0.357270E-07 0.386E-03 1.49 2.7 T 5 -137.3873895 -0.692751E-07 0.100E-03 1.49 10.2 T 6 -137.3873895 -0.764666E-08 0.329E-04 1.49 31.2 T 7 -137.3873895 -0.556156E-09 0.245E-04 1.49 41.9 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.039 sec * total energy : -135.5457756 Eh change -0.9553181E-05 Eh gradient norm : 0.0006708 Eh/α predicted -0.3782376E-05 ( -60.41%) displ. norm : 0.1810963 α lambda -0.1109532E-04 maximum displ.: 0.0938634 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -137.3872081 -0.137387E+03 0.160E-02 1.49 0.0 T 2 -137.3872072 0.809576E-06 0.209E-02 1.49 1.0 T 3 -137.3872085 -0.123274E-05 0.743E-03 1.49 1.4 T 4 -137.3872085 0.156733E-07 0.385E-03 1.49 2.7 T 5 -137.3872085 -0.677252E-07 0.108E-03 1.49 9.5 T 6 -137.3872085 -0.869053E-08 0.300E-04 1.49 34.2 T 7 -137.3872085 -0.465405E-09 0.292E-04 1.49 35.2 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.038 sec * total energy : -135.5457904 Eh change -0.1482315E-04 Eh gradient norm : 0.0007967 Eh/α predicted -0.5631212E-05 ( -62.01%) displ. norm : 0.3167817 α lambda -0.1979722E-04 maximum displ.: 0.1650477 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -137.3869160 -0.137387E+03 0.278E-02 1.49 0.0 T 2 -137.3869121 0.390024E-05 0.384E-02 1.49 1.0 T 3 -137.3869178 -0.566206E-05 0.120E-02 1.49 1.0 T 4 -137.3869177 0.330632E-07 0.413E-03 1.49 2.5 T 5 -137.3869179 -0.162025E-06 0.183E-03 1.49 5.6 T 6 -137.3869179 -0.617958E-07 0.518E-04 1.49 19.8 T 7 -137.3869179 -0.289651E-08 0.470E-04 1.49 21.8 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.038 sec * total energy : -135.5458157 Eh change -0.2525749E-04 Eh gradient norm : 0.0008260 Eh/α predicted -0.1034115E-04 ( -59.06%) displ. norm : 0.4538946 α lambda -0.2391260E-04 maximum displ.: 0.2373260 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -137.3865036 -0.137387E+03 0.389E-02 1.50 0.0 T 2 -137.3864962 0.740925E-05 0.532E-02 1.50 1.0 T 3 -137.3865069 -0.107073E-04 0.168E-02 1.50 1.0 T 4 -137.3865069 0.408007E-07 0.438E-03 1.50 2.3 T 5 -137.3865071 -0.239843E-06 0.227E-03 1.50 4.5 T 6 -137.3865073 -0.188110E-06 0.788E-04 1.50 13.0 T 7 -137.3865073 -0.115238E-07 0.631E-04 1.50 16.3 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.039 sec * total energy : -135.5458435 Eh change -0.2781549E-04 Eh gradient norm : 0.0007229 Eh/α predicted -0.1305318E-04 ( -53.07%) displ. norm : 0.4073200 α lambda -0.1598256E-04 maximum displ.: 0.2145287 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -137.3865331 -0.137387E+03 0.314E-02 1.50 0.0 T 2 -137.3865293 0.375001E-05 0.373E-02 1.50 1.0 T 3 -137.3865347 -0.542346E-05 0.159E-02 1.50 1.0 T 4 -137.3865350 -0.246489E-06 0.334E-03 1.50 3.1 T 5 -137.3865351 -0.740763E-07 0.237E-03 1.50 4.3 T 6 -137.3865353 -0.238043E-06 0.545E-04 1.50 18.8 T 7 -137.3865353 0.351952E-08 0.491E-04 1.50 20.9 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.039 sec * total energy : -135.5458615 Eh change -0.1798629E-04 Eh gradient norm : 0.0005888 Eh/α predicted -0.8584140E-05 ( -52.27%) displ. norm : 0.2833057 α lambda -0.1010494E-04 maximum displ.: 0.1520174 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -137.3871150 -0.137387E+03 0.204E-02 1.50 0.0 T 2 -137.3871142 0.774048E-06 0.197E-02 1.50 1.0 T 3 -137.3871152 -0.998799E-06 0.128E-02 1.50 1.0 T 4 -137.3871157 -0.424100E-06 0.216E-03 1.50 4.8 T 5 -137.3871157 -0.370394E-07 0.163E-03 1.50 6.3 T 6 -137.3871158 -0.799358E-07 0.407E-04 1.50 25.2 T 7 -137.3871158 -0.778869E-09 0.363E-04 1.50 28.3 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.039 sec * total energy : -135.5458735 Eh change -0.1202735E-04 Eh gradient norm : 0.0004011 Eh/α predicted -0.5234245E-05 ( -56.48%) displ. norm : 0.2555313 α lambda -0.9596930E-05 maximum displ.: 0.1397949 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -137.3874663 -0.137387E+03 0.182E-02 1.50 0.0 T 2 -137.3874659 0.367198E-06 0.129E-02 1.50 1.0 T 3 -137.3874637 0.226813E-05 0.158E-02 1.50 1.0 T 4 -137.3874668 -0.313558E-05 0.286E-03 1.50 3.6 T 5 -137.3874669 -0.667820E-07 0.207E-03 1.50 5.0 T 6 -137.3874669 -0.526121E-07 0.334E-04 1.50 30.7 T 7 -137.3874669 -0.566445E-10 0.358E-04 1.50 28.7 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.039 sec * total energy : -135.5458846 Eh change -0.1112229E-04 Eh gradient norm : 0.0004257 Eh/α predicted -0.4939610E-05 ( -55.59%) displ. norm : 0.2009154 α lambda -0.8011861E-05 maximum displ.: 0.1117535 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -137.3877348 -0.137388E+03 0.167E-02 1.50 0.0 T 2 -137.3877345 0.294072E-06 0.136E-02 1.50 1.0 T 3 -137.3877347 -0.134956E-06 0.115E-02 1.50 1.0 T 4 -137.3877353 -0.605733E-06 0.258E-03 1.50 4.0 T 5 -137.3877353 -0.572048E-07 0.160E-03 1.50 6.4 T 6 -137.3877354 -0.300295E-07 0.337E-04 1.50 30.5 T 7 -137.3877354 -0.723105E-09 0.332E-04 1.50 30.9 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.039 sec * total energy : -135.5458936 Eh change -0.9011785E-05 Eh gradient norm : 0.0003956 Eh/α predicted -0.4080435E-05 ( -54.72%) displ. norm : 0.1408824 α lambda -0.5785203E-05 maximum displ.: 0.0789932 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -137.3878732 -0.137388E+03 0.152E-02 1.50 0.0 T 2 -137.3878727 0.428978E-06 0.158E-02 1.50 1.0 T 3 -137.3878735 -0.732807E-06 0.837E-03 1.50 1.2 T 4 -137.3878736 -0.107653E-06 0.210E-03 1.50 4.9 T 5 -137.3878736 -0.410614E-07 0.119E-03 1.50 8.6 T 6 -137.3878736 -0.832000E-08 0.256E-04 1.50 40.1 T 7 -137.3878736 -0.137845E-10 0.312E-04 1.50 32.9 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.039 sec * total energy : -135.5459000 Eh change -0.6353985E-05 Eh gradient norm : 0.0003471 Eh/α predicted -0.2919760E-05 ( -54.05%) displ. norm : 0.0942290 α lambda -0.3827823E-05 maximum displ.: 0.0530995 α in ANC's #1, #2, #8, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -137.3876026 -0.137388E+03 0.137E-02 1.50 0.0 T 2 -137.3876018 0.761456E-06 0.178E-02 1.50 1.0 T 3 -137.3876030 -0.115749E-05 0.598E-03 1.50 1.7 T 4 -137.3876030 -0.138946E-07 0.229E-03 1.50 4.5 T 5 -137.3876030 -0.358820E-07 0.737E-04 1.50 13.9 T 6 -137.3876030 -0.442668E-08 0.228E-04 1.50 45.0 T SCC iter. ... 0 min, 0.050 sec gradient ... 0 min, 0.039 sec * total energy : -135.5459043 Eh change -0.4272317E-05 Eh gradient norm : 0.0002382 Eh/α predicted -0.1923956E-05 ( -54.97%) displ. norm : 0.0701604 α lambda -0.3103192E-05 maximum displ.: 0.0376501 α in ANC's #1, #2, #28, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 38 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0162974 Eh -10.2267 kcal/mol total RMSD : 0.4953181 a0 0.2621 Å total power (kW/mol): -1.1260186 (step) -9.3400 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 4.581 sec optimizer setup ... 0 min, 0.001 sec ( 0.021%) model hessian ... 0 min, 0.198 sec ( 4.315%) ANC generation ... 0 min, 0.014 sec ( 0.304%) coordinate transformation ... 0 min, 0.002 sec ( 0.053%) single point calculation ... 0 min, 4.313 sec ( 94.139%) optimization log ... 0 min, 0.035 sec ( 0.755%) hessian update ... 0 min, 0.002 sec ( 0.041%) rational function ... 0 min, 0.009 sec ( 0.201%) ================ final structure: ================ 95 xtb: 6.5.1 (b24c23e) N -3.63748024160711 -3.69824448575052 2.12659876986051 C -3.10634488097070 -4.55569094227226 1.08722887468655 C -2.57653270518290 -5.84260459626298 1.72381059256666 N -3.46538026648578 -6.25263790329303 2.80679991946105 C -4.67527735072277 -6.88300584645544 2.28592294439461 C -5.81814909786078 -6.72679349407938 3.29231808042965 N -5.75515880839694 -5.39734016261557 3.86009252466857 Mo -4.04410336619102 -4.48777666516402 3.85955149317802 N -2.44443377967009 -4.96213854225864 4.88877224774795 C -1.85259906772217 -6.26251950743554 4.65048178418514 C -2.78954727885342 -7.10268780720810 3.77794522179994 H -1.68098349142467 -6.81611506636441 5.58510057804441 H -0.86836038246894 -6.16286511543196 4.15432331559077 H -3.55422222949321 -7.54201818485105 4.42510038388927 H -2.23618370880776 -7.92058316445660 3.28738420859672 H -6.76540391978173 -6.90177803075375 2.76325026444918 H -5.74203179435528 -7.50256181310739 4.07672756708083 H -4.96080664571231 -6.35441262581866 1.37126431717686 H -4.50080309936234 -7.94294307998428 2.03954268542139 H -2.27855589876270 -4.07596502139648 0.54812418019371 H -3.88273797218339 -4.79367105805951 0.33606892164680 H -1.59568220986524 -5.62784773370412 2.15477102728513 H -2.46251890459814 -6.64025643623414 0.97216465058179 C -3.99534961960162 -1.96384133961481 0.34057654511752 C -3.69975552664818 -2.29141504109259 1.80887999071678 C -2.42712328862522 -1.53326071234661 2.30627807670683 C -1.14779510068187 -2.07454023113936 1.75874158428998 C -0.49720741320999 -3.11371293417254 2.42015816188633 C 0.67064488539338 -3.65284179928106 1.91599383581744 C 1.22666740761444 -3.16263209046171 0.73801087861029 C 2.50264162289508 -3.72511414543542 0.20853140910388 Cl 3.91349684735932 -2.82942037691947 0.91503470339873 C 0.59047516124401 -2.11143822231699 0.08636673221758 C -0.58040755949360 -1.57566959812347 0.58995493930029 C -7.95453163021310 -5.75897893272037 5.01576529625294 C -7.02387575713744 -4.81968271475560 4.23760259694634 C -7.74916133531949 -4.23209841754313 2.99511367652250 C -8.82367561359071 -3.27026527600208 3.39307691856796 C -10.17001135364501 -3.57186163424685 3.22777966691478 C -11.15047293925853 -2.68037588684850 3.62372271182879 C -10.80600528713806 -1.46128136143172 4.19549258547342 C -11.86254901468489 -0.50773306579230 4.64259097768511 Cl -12.33601940958685 -0.86890798010400 6.35469060631995 C -9.45806266316134 -1.16059143650508 4.36986794060144 C -8.48039933692175 -2.05072364684433 3.97102381616216 C -0.44974267520859 -4.51757601347369 6.36750329666108 C -1.92031616246016 -4.23909362909565 6.02819828383801 C -2.81607876390788 -4.43627291000906 7.29813886730666 C -3.16706800882649 -5.86737320733649 7.53332469320507 C -2.40880323345906 -6.68829897423192 8.36233631061025 C -2.72831577278289 -8.02439629282234 8.51879314038577 C -3.82427165761406 -8.57068606521696 7.85950809082859 C -4.15316825009568 -10.01892438154439 7.99639219007612 Cl -3.40062321387514 -10.94361067499831 6.63126415436345 C -4.59325613481196 -7.74773312284432 7.04220531323231 C -4.27077748513063 -6.41315193575757 6.88060609150521 H -4.87401846268413 -2.51153382827005 0.00623857162472 H -4.20234507883973 -0.90072033208566 0.24389270946238 H -3.15858547345279 -2.21150166958150 -0.30721338904375 H -4.52742940021591 -1.88652814715535 2.40642682324932 H -2.53740326550126 -0.47935253131591 2.04618712629098 H -2.42266234373592 -1.63440838518508 3.39491238142726 H -0.93126447624518 -3.49413163657350 3.33711510674793 H 1.16897700378470 -4.45735272466555 2.43931279618619 H 2.58989211030801 -3.60636102108086 -0.87015995076241 H 2.64540996184249 -4.76634922596438 0.49300205468952 H 1.02056771534164 -1.70927431030334 -0.81984467406352 H -1.05649009832372 -0.75510260173841 0.07294334923017 H -8.81375155422822 -5.19617449477473 5.37305453537650 H -8.31666201722644 -6.57702252229117 4.39639291275726 H -7.43405382916504 -6.17445208380650 5.87644364015520 H -6.78071481203058 -3.97277644451832 4.88922968443153 H -6.98105857369828 -3.70835399280613 2.41391777933295 H -8.16864120148043 -5.03814862661338 2.38910531666540 H -10.45796588110989 -4.51445176617551 2.78369841945393 H -12.19316767946306 -2.93114458694314 3.48917110039460 H -11.51232655189868 0.52303464823190 4.64555211283760 H -12.77746977030718 -0.60172908037115 4.05991066317513 H -9.17584104628334 -0.22017039192883 4.82113276952557 H -7.43658973921904 -1.80882076168016 4.11516073551061 H -0.11458142467657 -3.80529227079169 7.11810117923530 H 0.17476262975844 -4.39458643693528 5.48518473696737 H -0.30944696267185 -5.52116376041944 6.75976789835766 H -1.99356050540798 -3.16939328181798 5.77913142858315 H -3.73655406931225 -3.87229668190079 7.12759841525353 H -2.29421983114876 -4.01717735741188 8.15966892562417 H -1.56078012161631 -6.27763926990574 8.89147887325162 H -2.12547361600409 -8.65048201612010 9.16101828167283 H -5.22292297872902 -10.20959059002551 7.92562078192924 H -3.74560515692064 -10.45224002183204 8.90807133401622 H -5.45530802669244 -8.16293658761867 6.53811905409951 H -4.87298447337112 -5.76791760925994 6.24545379710727 N -4.51194400801476 -3.02472354434140 4.69801943119089 N -4.97605234049323 -2.01753268355177 5.23172393449873 H -4.31868626780386 -1.40324303649831 5.71367271817004 Bond Distances (Angstroems) --------------------------- N1-C2=1.4483 N1-Mo8=1.9473 N1-C25=1.4436 C2-N1=1.4483 C2-C3=1.5304 C2-H20=1.0982 C2-H21=1.1062 C3-C2=1.5304 C3-N4=1.4598 C3-H22=1.0927 C3-H23=1.1019 N4-C3=1.4598 N4-C5=1.4603 N4-Mo8=2.1349 N4-C11=1.4569 C5-N4=1.4603 C5-C6=1.5308 C5-H18=1.0943 C5-H19=1.1021 C6-C5=1.5308 C6-N7=1.4470 C6-H16=1.0990 C6-H17=1.1059 N7-C6=1.4470 N7-Mo8=1.9378 N7-C36=1.4442 Mo8-N1=1.9473 Mo8-N4=2.1349 Mo8-N7=1.9378 Mo8-N9=1.9604 Mo8-N93=1.7500 N9-Mo8=1.9604 N9-C10=1.4485 N9-C47=1.4477 C10-N9=1.4485 C10-C11=1.5314 C10-H12=1.0997 C10-H13=1.1067 C11-N4=1.4569 C11-C10=1.5314 C11-H14=1.0939 C11-H15=1.1026 H12-C10=1.0997 H13-C10=1.1067 H14-C11=1.0939 H15-C11=1.1026 H16-C6=1.0990 H17-C6=1.1059 H18-C5=1.0943 H19-C5=1.1021 H20-C2=1.0982 H21-C2=1.1062 H22-C3=1.0927 H23-C3=1.1019 C24-C25=1.5332 C24-H57=1.0880 C24-H58=1.0874 C24-H59=1.0868 C25-N1=1.4436 C25-C24=1.5332 C25-C26=1.5626 C25-H60=1.0982 C26-C25=1.5626 C26-C27=1.4931 C26-H61=1.0911 C26-H62=1.0933 C27-C26=1.4931 C27-C28=1.3931 C27-C34=1.3917 C28-C27=1.3931 C28-C29=1.3816 C28-H63=1.0835 C29-C28=1.3816 C29-C30=1.3918 C29-H64=1.0814 C30-C29=1.3918 C30-C31=1.4916 C30-C33=1.3908 C31-C30=1.4916 C31-Cl32=1.8144 C31-H65=1.0887 C31-H66=1.0888 Cl32-C31=1.8144 C33-C30=1.3908 C33-C34=1.3826 C33-H67=1.0807 C34-C27=1.3917 C34-C33=1.3826 C34-H68=1.0804 C35-C36=1.5343 C35-H69=1.0875 C35-H70=1.0881 C35-H71=1.0882 C36-N7=1.4442 C36-C35=1.5343 C36-C37=1.5541 C36-H72=1.0959 C37-C36=1.5541 C37-C38=1.4960 C37-H73=1.0964 C37-H74=1.0922 C38-C37=1.4960 C38-C39=1.3896 C38-C45=1.3925 C39-C38=1.3896 C39-C40=1.3830 C39-H75=1.0810 C40-C39=1.3830 C40-C41=1.3899 C40-H76=1.0808 C41-C40=1.3899 C41-C42=1.4918 C41-C44=1.3920 C42-C41=1.4918 C42-Cl43=1.8127 C42-H77=1.0886 C42-H78=1.0888 Cl43-C42=1.8127 C44-C41=1.3920 C44-C45=1.3810 C44-H79=1.0806 C45-C38=1.3925 C45-C44=1.3810 C45-H80=1.0811 C46-C47=1.5347 C46-H81=1.0877 C46-H82=1.0879 C46-H83=1.0866 C47-N9=1.4477 C47-C46=1.5347 C47-C48=1.5665 C47-H84=1.1008 C48-C47=1.5665 C48-C49=1.4922 C48-H85=1.0929 C48-H86=1.0910 C49-C48=1.4922 C49-C50=1.3915 C49-C56=1.3936 C50-C49=1.3915 C50-C51=1.3827 C50-H87=1.0806 C51-C50=1.3827 C51-C52=1.3908 C51-H88=1.0807 C52-C51=1.3908 C52-C53=1.4914 C52-C55=1.3916 C53-C52=1.4914 C53-Cl54=1.8124 C53-H89=1.0889 C53-H90=1.0886 Cl54-C53=1.8124 C55-C52=1.3916 C55-C56=1.3825 C55-H91=1.0815 C56-C49=1.3936 C56-C55=1.3825 C56-H92=1.0874 H57-C24=1.0880 H58-C24=1.0874 H59-C24=1.0868 H60-C25=1.0982 H61-C26=1.0911 H62-C26=1.0933 H63-C28=1.0835 H64-C29=1.0814 H65-C31=1.0887 H66-C31=1.0888 H67-C33=1.0807 H68-C34=1.0804 H69-C35=1.0875 H70-C35=1.0881 H71-C35=1.0882 H72-C36=1.0959 H73-C37=1.0964 H74-C37=1.0922 H75-C39=1.0810 H76-C40=1.0808 H77-C42=1.0886 H78-C42=1.0888 H79-C44=1.0806 H80-C45=1.0811 H81-C46=1.0877 H82-C46=1.0879 H83-C46=1.0866 H84-C47=1.1008 H85-C48=1.0929 H86-C48=1.0910 H87-C50=1.0806 H88-C51=1.0807 H89-C53=1.0889 H90-C53=1.0886 H91-C55=1.0815 H92-C56=1.0874 N93-Mo8=1.7500 N93-N94=1.2307 N94-N93=1.2307 N94-H95=1.0207 H95-N94=1.0207 C H Rav=1.0907 sigma=0.0075 Rmin=1.0804 Rmax=1.1067 48 C C Rav=1.4493 sigma=0.0691 Rmin=1.3810 Rmax=1.5665 33 N H Rav=1.0207 sigma=0.0000 Rmin=1.0207 Rmax=1.0207 1 N C Rav=1.4507 sigma=0.0061 Rmin=1.4436 Rmax=1.4603 9 N N Rav=1.2307 sigma=0.0000 Rmin=1.2307 Rmax=1.2307 1 Cl C Rav=1.8132 sigma=0.0009 Rmin=1.8124 Rmax=1.8144 3 Mo N Rav=1.9461 sigma=0.1220 Rmin=1.7500 Rmax=2.1349 5 selected bond angles (degree) -------------------- Mo8-N1-C2=118.37 C25-N1-C2=115.77 C25-N1-Mo8=125.59 C3-C2-N1=109.04 H20-C2-N1=111.72 H20-C2-C3=108.09 H21-C2-N1=110.93 H21-C2-C3=110.15 H21-C2-H20=106.84 N4-C3-C2=109.51 H22-C3-C2=108.03 H22-C3-N4=108.01 H23-C3-C2=111.15 H23-C3-N4=111.45 H23-C3-H22=108.57 C5-N4-C3=111.17 Mo8-N4-C3=107.38 Mo8-N4-C5=107.95 C11-N4-C3=112.08 C11-N4-C5=111.73 C11-N4-Mo8=106.22 C6-C5-N4=109.88 H18-C5-N4=107.81 H18-C5-C6=107.78 H19-C5-N4=111.33 H19-C5-C6=111.30 H19-C5-H18=108.60 N7-C6-C5=108.62 H16-C6-C5=108.10 H16-C6-N7=111.88 H17-C6-C5=110.08 H17-C6-N7=111.30 H17-C6-H16=106.80 Mo8-N7-C6=118.01 C36-N7-C6=115.58 C36-N7-Mo8=126.02 N4-Mo8-N1= 80.78 N7-Mo8-N1=112.02 N7-Mo8-N4= 81.46 N9-Mo8-N1=113.26 N9-Mo8-N4= 80.66 N9-Mo8-N7=127.36 N93-Mo8-N1= 98.24 N93-Mo8-N4=179.01 N93-Mo8-N7= 98.99 N93-Mo8-N9= 99.72 C10-N9-Mo8=117.66 C47-N9-Mo8=126.00 C47-N9-C10=115.46 C11-C10-N9=109.65 H12-C10-N9=112.08 H12-C10-C11=107.67 H13-C10-N9=110.87 H13-C10-C11=109.76 H13-C10-H12=106.71 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=342.65 C3-C2-N1-C25=157.09 H20-C2-N1-Mo8=223.23 H20-C2-N1-C25= 37.67 H21-C2-N1-Mo8=104.14 H21-C2-N1-C25=278.58 N4-C3-C2-N1= 38.39 N4-C3-C2-H20=160.04 N4-C3-C2-H21=276.43 H22-C3-C2-N1=280.98 H22-C3-C2-H20= 42.63 H22-C3-C2-H21=159.02 H23-C3-C2-N1=161.97 H23-C3-C2-H20=283.62 H23-C3-C2-H21= 40.01 C5-N4-C3-C2= 77.33 C5-N4-C3-H22=194.75 C5-N4-C3-H23=313.93 Mo8-N4-C3-C2=319.46 Mo8-N4-C3-H22= 76.88 Mo8-N4-C3-H23=196.06 C11-N4-C3-C2=203.17 C11-N4-C3-H22=320.59 C11-N4-C3-H23= 79.77 C6-C5-N4-C3=205.60 C6-C5-N4-Mo8=323.13 C6-C5-N4-C11= 79.56 H18-C5-N4-C3=322.81 H18-C5-N4-Mo8= 80.33 H18-C5-N4-C11=196.77 H19-C5-N4-C3= 81.83 H19-C5-N4-Mo8=199.35 H19-C5-N4-C11=315.79 N7-C6-C5-N4= 40.15 N7-C6-C5-H18=282.93 N7-C6-C5-H19=163.94 H16-C6-C5-N4=161.75 H16-C6-C5-H18= 44.53 H16-C6-C5-H19=285.54 H17-C6-C5-N4=278.07 H17-C6-C5-H18=160.85 H17-C6-C5-H19= 41.86 Mo8-N7-C6-C5=335.51 Mo8-N7-C6-H16=216.26 Mo8-N7-C6-H17= 96.85 C36-N7-C6-C5=148.74 C36-N7-C6-H16= 29.48 C36-N7-C6-H17=270.08 N4-Mo8-N1-C2=356.14 N4-Mo8-N1-C25=182.30 N7-Mo8-N1-C2=279.32 N7-Mo8-N1-C25=105.48 N9-Mo8-N1-C2= 71.73 N9-Mo8-N1-C25=257.89 N93-Mo8-N1-C2=176.09 N93-Mo8-N1-C25= 2.25 N1-Mo8-N4-C3= 25.05 N1-Mo8-N4-C5=265.11 N1-Mo8-N4-C11=145.14 N7-Mo8-N4-C3=139.16 N7-Mo8-N4-C5= 19.22 N7-Mo8-N4-C11=259.25 N9-Mo8-N4-C3=269.45 N9-Mo8-N4-C5=149.51 N9-Mo8-N4-C11= 29.54 N93-Mo8-N4-C3= 22.22 N93-Mo8-N4-C5=262.28 N93-Mo8-N4-C11=142.31 N1-Mo8-N7-C6= 79.89 N1-Mo8-N7-C36=267.45 N4-Mo8-N7-C6= 3.52 N4-Mo8-N7-C36=191.07 N9-Mo8-N7-C6=292.25 N9-Mo8-N7-C36=119.80 N93-Mo8-N7-C6=182.62 N93-Mo8-N7-C36= 10.18 C10-N9-Mo8-N1=273.60 C10-N9-Mo8-N4=349.27 C10-N9-Mo8-N7= 60.91 C10-N9-Mo8-N93=170.19 C47-N9-Mo8-N1=104.83 C47-N9-Mo8-N4=180.50 C47-N9-Mo8-N7=252.14 C47-N9-Mo8-N93= 1.42 C11-C10-N9-Mo8=350.13 C11-C10-N9-C47=160.08 H12-C10-N9-Mo8=230.61 H12-C10-N9-C47= 40.56 H13-C10-N9-Mo8=111.49 H13-C10-N9-C47=281.44 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 257 : : # atomic orbitals 253 : : # shells 145 : : # electrons 250 : : 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 -137.3876030 -0.137388E+03 0.287E-04 1.50 0.0 T 2 -137.3876030 0.755193E-09 0.526E-04 1.50 19.5 T 3 -137.3876030 -0.121514E-08 0.923E-05 1.50 111.2 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0585934 -28.8058 ... ... ... ... 119 2.0000 -0.3891900 -10.5904 120 2.0000 -0.3867461 -10.5239 121 2.0000 -0.3451659 -9.3924 122 2.0000 -0.3358536 -9.1390 123 2.0000 -0.3216215 -8.7518 124 2.0000 -0.3117811 -8.4840 125 2.0000 -0.2930040 -7.9730 (HOMO) 126 -0.2379419 -6.4747 (LUMO) 127 -0.2360012 -6.4219 128 -0.2294671 -6.2441 129 -0.2275884 -6.1930 130 -0.2252579 -6.1296 ... ... ... 253 1.7347496 47.2049 ------------------------------------------------------------- HL-Gap 0.0550621 Eh 1.4983 eV Fermi-level -0.2655218 Eh -7.2252 eV SCC (total) 0 d, 0 h, 0 min, 0.078 sec SCC setup ... 0 min, 0.002 sec ( 2.309%) Dispersion ... 0 min, 0.001 sec ( 1.451%) classical contributions ... 0 min, 0.000 sec ( 0.212%) integral evaluation ... 0 min, 0.009 sec ( 11.622%) iterations ... 0 min, 0.026 sec ( 33.086%) molecular gradient ... 0 min, 0.039 sec ( 49.966%) printout ... 0 min, 0.001 sec ( 1.323%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -135.545904272517 Eh :: :: total w/o Gsasa/hb -135.502988500025 Eh :: :: gradient norm 0.000239022980 Eh/a0 :: :: HOMO-LUMO gap 1.498316048531 eV :: ::.................................................:: :: SCC energy -137.387603011093 Eh :: :: -> isotropic ES 0.093455247898 Eh :: :: -> anisotropic ES 0.016865703122 Eh :: :: -> anisotropic XC 0.083897536740 Eh :: :: -> dispersion -0.138178151713 Eh :: :: -> Gsolv -0.051055588447 Eh :: :: -> Gelec -0.008139815955 Eh :: :: -> Gsasa -0.047439652364 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.835914558813 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 : 0.00024 estimated CPU time 26.22 min estimated wall time 3.28 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 4.12 10.02 11.89 13.84 18.34 22.55 eigval : 26.06 28.47 34.44 39.40 40.87 41.32 eigval : 50.84 55.26 64.83 69.22 78.15 85.71 eigval : 90.39 92.31 98.86 103.62 106.67 119.96 eigval : 124.61 131.84 149.18 170.81 185.55 189.10 eigval : 196.22 200.16 204.87 215.78 218.49 225.99 eigval : 241.23 247.08 255.87 264.62 267.63 271.52 eigval : 286.17 286.86 292.19 296.86 313.11 316.35 eigval : 339.62 352.92 358.93 360.23 364.80 371.00 eigval : 373.27 374.07 378.45 384.37 385.98 397.52 eigval : 406.51 412.45 420.60 430.54 438.70 449.95 eigval : 462.93 473.42 480.48 498.96 516.95 522.18 eigval : 540.25 542.79 554.86 583.32 593.93 609.89 eigval : 610.15 610.72 641.98 646.33 652.66 658.54 eigval : 664.59 677.03 678.11 709.55 712.64 712.97 eigval : 762.85 771.69 784.13 798.52 813.49 815.10 eigval : 827.84 838.26 841.81 856.23 861.96 867.60 eigval : 873.22 875.94 877.64 880.15 885.03 887.74 eigval : 896.81 897.94 898.25 905.04 908.51 911.45 eigval : 912.47 914.76 920.58 923.19 924.66 932.88 eigval : 936.18 971.20 974.69 985.08 988.82 990.63 eigval : 1018.84 1020.01 1020.22 1037.17 1040.46 1043.76 eigval : 1057.61 1060.82 1071.28 1077.25 1080.72 1084.96 eigval : 1087.86 1093.47 1097.56 1101.89 1104.08 1105.30 eigval : 1107.70 1109.62 1135.20 1135.77 1142.31 1145.21 eigval : 1147.27 1154.99 1159.54 1174.14 1184.19 1193.26 eigval : 1195.33 1196.50 1198.18 1199.22 1204.37 1206.54 eigval : 1208.71 1213.28 1215.49 1216.77 1219.70 1222.48 eigval : 1223.43 1242.81 1246.30 1250.18 1253.14 1254.21 eigval : 1257.33 1265.45 1268.38 1272.14 1281.97 1284.83 eigval : 1286.82 1304.46 1308.06 1310.20 1315.51 1326.13 eigval : 1327.66 1328.72 1329.39 1329.82 1333.54 1334.45 eigval : 1337.65 1342.17 1349.76 1353.89 1398.11 1398.73 eigval : 1400.13 1416.16 1417.78 1417.85 1425.98 1427.59 eigval : 1427.66 1453.67 1457.27 1458.63 1460.16 1463.19 eigval : 1464.57 1489.83 1490.47 1491.23 1492.84 1492.98 eigval : 1493.32 1494.96 1498.58 1499.22 1506.53 1510.39 eigval : 1513.23 1574.40 1575.55 1579.21 1597.83 1599.39 eigval : 1602.28 1713.36 2764.39 2770.00 2777.16 2843.25 eigval : 2845.40 2850.37 2855.45 2874.91 2879.56 2881.89 eigval : 2893.86 2916.53 2925.40 2951.44 2956.83 2958.01 eigval : 2966.27 2967.26 2973.12 2979.23 2980.40 2987.99 eigval : 2989.27 2989.87 2990.80 2994.46 2995.94 2997.37 eigval : 3021.76 3023.69 3025.19 3025.70 3031.54 3033.20 eigval : 3035.60 3041.27 3042.99 3045.04 3063.01 3063.93 eigval : 3065.33 3069.18 3069.67 3070.64 3076.01 3080.94 eigval : 3081.20 3083.90 3163.91 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0585937 -28.8058 ... ... ... ... 113 2.0000 -0.4050360 -11.0216 114 2.0000 -0.3998017 -10.8792 115 2.0000 -0.3978881 -10.8271 116 2.0000 -0.3962606 -10.7828 117 2.0000 -0.3927603 -10.6876 118 2.0000 -0.3917065 -10.6589 119 2.0000 -0.3891898 -10.5904 120 2.0000 -0.3867460 -10.5239 121 2.0000 -0.3451659 -9.3924 122 2.0000 -0.3358536 -9.1390 123 2.0000 -0.3216215 -8.7518 124 2.0000 -0.3117812 -8.4840 125 2.0000 -0.2930040 -7.9730 (HOMO) 126 -0.2379419 -6.4747 (LUMO) 127 -0.2360014 -6.4219 128 -0.2294667 -6.2441 129 -0.2275883 -6.1930 130 -0.2252580 -6.1296 131 -0.2175636 -5.9202 132 -0.2058370 -5.6011 133 -0.1853827 -5.0445 134 -0.1614370 -4.3929 135 -0.1609087 -4.3785 136 -0.1568435 -4.2679 ... ... ... 253 1.7347494 47.2049 ------------------------------------------------------------- HL-Gap 0.0550620 Eh 1.4983 eV Fermi-level -0.2655218 Eh -7.2252 eV # Z covCN q C6AA α(0) 1 7 N 2.675 -0.264 26.848 7.695 2 6 C 3.866 0.028 20.065 6.370 3 6 C 3.889 0.002 20.486 6.435 4 7 N 3.562 -0.092 23.035 7.128 5 6 C 3.882 0.005 20.444 6.428 6 6 C 3.878 0.033 19.978 6.355 7 7 N 2.677 -0.283 27.300 7.760 8 42 Mo 5.275 0.348 373.845 39.767 9 7 N 2.674 -0.290 27.484 7.786 10 6 C 3.864 0.035 19.939 6.350 11 6 C 3.907 0.007 20.397 6.420 12 1 H 0.923 0.025 2.659 2.550 13 1 H 0.922 0.016 2.788 2.611 14 1 H 0.924 0.061 2.188 2.313 15 1 H 0.923 0.027 2.624 2.533 16 1 H 0.923 0.029 2.603 2.523 17 1 H 0.922 0.018 2.762 2.599 18 1 H 0.924 0.062 2.170 2.304 19 1 H 0.923 0.029 2.598 2.521 20 1 H 0.923 0.032 2.552 2.498 21 1 H 0.922 0.021 2.716 2.577 22 1 H 0.924 0.065 2.136 2.285 23 1 H 0.923 0.030 2.585 2.515 24 6 C 3.751 -0.110 22.672 6.790 25 6 C 3.850 0.055 19.623 6.301 26 6 C 3.807 -0.075 21.926 6.666 27 6 C 2.967 0.024 27.468 8.597 28 6 C 2.923 -0.037 28.917 8.819 29 6 C 2.922 -0.035 28.875 8.812 30 6 C 3.000 0.002 27.973 8.676 31 6 C 3.719 0.028 20.221 6.423 32 17 Cl 0.917 -0.243 106.856 15.814 33 6 C 2.922 -0.035 28.883 8.813 34 6 C 2.922 -0.039 28.976 8.827 35 6 C 3.752 -0.108 22.620 6.782 36 6 C 3.854 0.051 19.683 6.310 37 6 C 3.808 -0.071 21.860 6.656 38 6 C 2.969 0.016 27.656 8.626 39 6 C 2.923 -0.039 28.967 8.826 40 6 C 2.922 -0.036 28.895 8.815 41 6 C 3.000 0.003 27.949 8.672 42 6 C 3.719 0.028 20.217 6.423 43 17 Cl 0.918 -0.243 106.853 15.814 44 6 C 2.922 -0.033 28.824 8.804 45 6 C 2.923 -0.040 28.988 8.829 46 6 C 3.751 -0.109 22.639 6.785 47 6 C 3.840 0.066 19.453 6.274 48 6 C 3.807 -0.078 21.976 6.673 49 6 C 2.968 0.026 27.429 8.591 50 6 C 2.921 -0.038 28.955 8.824 51 6 C 2.922 -0.036 28.900 8.816 52 6 C 3.002 0.002 27.965 8.675 53 6 C 3.719 0.029 20.198 6.419 54 17 Cl 0.920 -0.242 106.799 15.810 55 6 C 2.922 -0.033 28.826 8.805 56 6 C 2.922 -0.035 28.868 8.811 57 1 H 0.925 0.040 2.455 2.450 58 1 H 0.925 0.041 2.435 2.440 59 1 H 0.925 0.041 2.433 2.439 60 1 H 0.923 0.059 2.215 2.327 61 1 H 0.924 0.047 2.364 2.404 62 1 H 0.924 0.053 2.279 2.361 63 1 H 0.925 0.059 2.209 2.324 64 1 H 0.925 0.031 2.576 2.510 65 1 H 0.925 0.072 2.064 2.247 66 1 H 0.925 0.071 2.073 2.252 67 1 H 0.926 0.037 2.486 2.465 68 1 H 0.926 0.041 2.430 2.438 69 1 H 0.925 0.036 2.501 2.473 70 1 H 0.925 0.036 2.506 2.475 71 1 H 0.925 0.038 2.481 2.463 72 1 H 0.924 0.074 2.046 2.237 73 1 H 0.924 0.059 2.210 2.325 74 1 H 0.924 0.037 2.484 2.464 75 1 H 0.926 0.036 2.499 2.472 76 1 H 0.926 0.037 2.495 2.470 77 1 H 0.925 0.072 2.069 2.249 78 1 H 0.925 0.072 2.064 2.247 79 1 H 0.926 0.038 2.477 2.461 80 1 H 0.926 0.055 2.257 2.349 81 1 H 0.925 0.039 2.456 2.451 82 1 H 0.925 0.039 2.463 2.454 83 1 H 0.925 0.040 2.443 2.444 84 1 H 0.923 0.039 2.462 2.454 85 1 H 0.924 0.057 2.239 2.340 86 1 H 0.924 0.047 2.363 2.404 87 1 H 0.926 0.041 2.431 2.438 88 1 H 0.926 0.038 2.474 2.460 89 1 H 0.925 0.071 2.070 2.250 90 1 H 0.925 0.071 2.080 2.255 91 1 H 0.925 0.033 2.544 2.494 92 1 H 0.925 0.074 2.044 2.236 93 7 N 1.838 -0.154 25.126 7.428 94 7 N 1.894 -0.305 28.743 7.948 95 1 H 0.860 0.129 1.552 1.952 Mol. C6AA /au·bohr⁶ : 111483.749392 Mol. C8AA /au·bohr⁸ : 3122198.767676 Mol. α(0) /au : 525.257064 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 3.299 -- 8 Mo 1.041 25 C 1.010 2 C 1.004 2 6 C 3.994 -- 1 N 1.004 3 C 0.986 20 H 0.956 21 H 0.949 3 6 C 3.977 -- 2 C 0.986 4 N 0.976 23 H 0.966 22 H 0.950 4 7 N 3.432 -- 11 C 0.980 5 C 0.978 3 C 0.976 8 Mo 0.355 5 6 C 3.977 -- 6 C 0.985 4 N 0.978 19 H 0.966 18 H 0.953 6 6 C 3.994 -- 7 N 1.007 5 C 0.985 16 H 0.959 17 H 0.949 7 7 N 3.272 -- 6 C 1.007 36 C 1.006 8 Mo 1.000 8 42 Mo 6.932 -- 93 N 1.856 1 N 1.041 7 N 1.000 9 N 0.968 94 N 0.637 4 N 0.355 9 7 N 3.254 -- 47 C 1.010 10 C 1.008 8 Mo 0.968 10 6 C 3.992 -- 9 N 1.008 11 C 0.984 12 H 0.956 13 H 0.950 11 6 C 3.978 -- 10 C 0.984 4 N 0.980 15 H 0.966 14 H 0.949 12 1 H 0.999 -- 10 C 0.956 13 1 H 0.999 -- 10 C 0.950 14 1 H 0.996 -- 11 C 0.949 15 1 H 0.998 -- 11 C 0.966 16 1 H 0.998 -- 6 C 0.959 17 1 H 0.999 -- 6 C 0.949 18 1 H 0.996 -- 5 C 0.953 19 1 H 0.998 -- 5 C 0.966 20 1 H 0.998 -- 2 C 0.956 21 1 H 0.999 -- 2 C 0.949 22 1 H 0.995 -- 3 C 0.950 23 1 H 0.998 -- 3 C 0.966 24 6 C 3.995 -- 25 C 0.997 58 H 0.986 57 H 0.983 59 H 0.982 25 6 C 3.985 -- 1 N 1.010 24 C 0.997 60 H 0.934 26 C 0.934 26 6 C 3.992 -- 27 C 1.028 61 H 0.970 62 H 0.952 25 C 0.934 27 6 C 3.988 -- 34 C 1.399 28 C 1.387 26 C 1.028 30 C 0.102 28 6 C 3.990 -- 29 C 1.460 27 C 1.387 63 H 0.939 33 C 0.105 29 6 C 3.992 -- 28 C 1.460 30 C 1.396 64 H 0.969 34 C 0.104 30 6 C 3.981 -- 33 C 1.402 29 C 1.396 31 C 1.029 27 C 0.102 31 6 C 3.923 -- 30 C 1.029 66 H 0.976 65 H 0.976 32 Cl 0.906 32 17 Cl 0.971 -- 31 C 0.906 33 6 C 3.991 -- 34 C 1.454 30 C 1.402 67 H 0.969 28 C 0.105 34 6 C 3.988 -- 33 C 1.454 27 C 1.399 68 H 0.968 29 C 0.104 35 6 C 3.994 -- 36 C 0.995 69 H 0.985 70 H 0.983 71 H 0.982 36 6 C 3.984 -- 7 N 1.006 35 C 0.995 37 C 0.945 72 H 0.926 37 6 C 3.993 -- 38 C 1.021 74 H 0.972 36 C 0.945 73 H 0.943 38 6 C 3.988 -- 39 C 1.409 45 C 1.394 37 C 1.021 41 C 0.103 39 6 C 3.989 -- 40 C 1.448 38 C 1.409 75 H 0.968 44 C 0.104 40 6 C 3.991 -- 39 C 1.448 41 C 1.407 76 H 0.969 45 C 0.108 41 6 C 3.982 -- 40 C 1.407 44 C 1.396 42 C 1.029 38 C 0.103 42 6 C 3.923 -- 41 C 1.029 77 H 0.976 78 H 0.976 43 Cl 0.906 43 17 Cl 0.971 -- 42 C 0.906 44 6 C 3.991 -- 45 C 1.462 41 C 1.396 79 H 0.969 39 C 0.104 45 6 C 3.990 -- 44 C 1.462 38 C 1.394 80 H 0.962 40 C 0.108 46 6 C 3.993 -- 47 C 0.998 81 H 0.986 83 H 0.982 82 H 0.982 47 6 C 3.986 -- 9 N 1.010 46 C 0.998 84 H 0.938 48 C 0.931 48 6 C 3.994 -- 49 C 1.027 86 H 0.971 85 H 0.952 47 C 0.931 49 6 C 3.988 -- 50 C 1.400 56 C 1.384 48 C 1.027 52 C 0.102 50 6 C 3.990 -- 51 C 1.453 49 C 1.400 87 H 0.968 55 C 0.105 51 6 C 3.991 -- 50 C 1.453 52 C 1.401 88 H 0.969 56 C 0.104 52 6 C 3.981 -- 51 C 1.401 55 C 1.398 53 C 1.029 49 C 0.102 53 6 C 3.923 -- 52 C 1.029 90 H 0.977 89 H 0.975 54 Cl 0.907 54 17 Cl 0.972 -- 53 C 0.907 55 6 C 3.991 -- 56 C 1.455 52 C 1.398 91 H 0.966 50 C 0.105 56 6 C 3.988 -- 55 C 1.455 49 C 1.384 92 H 0.914 51 C 0.104 57 1 H 0.998 -- 24 C 0.983 58 1 H 0.998 -- 24 C 0.986 59 1 H 0.998 -- 24 C 0.982 60 1 H 0.994 -- 25 C 0.934 61 1 H 0.997 -- 26 C 0.970 62 1 H 0.996 -- 26 C 0.952 63 1 H 0.996 -- 28 C 0.939 64 1 H 0.999 -- 29 C 0.969 65 1 H 0.994 -- 31 C 0.976 66 1 H 0.995 -- 31 C 0.976 67 1 H 0.998 -- 33 C 0.969 68 1 H 0.998 -- 34 C 0.968 69 1 H 0.999 -- 35 C 0.985 70 1 H 0.998 -- 35 C 0.983 71 1 H 0.998 -- 35 C 0.982 72 1 H 0.993 -- 36 C 0.926 73 1 H 0.995 -- 37 C 0.943 74 1 H 0.998 -- 37 C 0.972 75 1 H 0.998 -- 39 C 0.968 76 1 H 0.998 -- 40 C 0.969 77 1 H 0.995 -- 42 C 0.976 78 1 H 0.994 -- 42 C 0.976 79 1 H 0.998 -- 44 C 0.969 80 1 H 0.996 -- 45 C 0.962 81 1 H 0.998 -- 46 C 0.986 82 1 H 0.998 -- 46 C 0.982 83 1 H 0.998 -- 46 C 0.982 84 1 H 0.997 -- 47 C 0.938 85 1 H 0.996 -- 48 C 0.952 86 1 H 0.997 -- 48 C 0.971 87 1 H 0.998 -- 50 C 0.968 88 1 H 0.998 -- 51 C 0.969 89 1 H 0.994 -- 53 C 0.975 90 1 H 0.995 -- 53 C 0.977 91 1 H 0.999 -- 55 C 0.966 92 1 H 0.993 -- 56 C 0.914 93 7 N 3.517 -- 8 Mo 1.856 94 N 1.535 94 7 N 3.120 -- 93 N 1.535 95 H 0.900 8 Mo 0.637 95 1 H 0.982 -- 94 N 0.900 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -0.023 -0.980 -1.466 full: 0.645 -2.011 -1.762 6.991 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -38.065 13.625 31.088 45.872 -0.954 6.978 q+dip: -51.662 19.241 59.714 57.213 -8.711 -8.052 full: -53.232 19.963 58.005 55.738 -7.376 -4.773 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 768.1344097 center of mass at/Å : -4.1450915 -4.4709591 4.0289547 moments of inertia/u·Å² : 0.8088951E+04 0.1365143E+05 0.1877245E+05 rotational constants/cm⁻¹ : 0.2084032E-02 0.1234862E-02 0.8979984E-03 * 89 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4483126 2 6 C 3 6 C 1.5303870 3 6 C 4 7 N 1.4598094 4 7 N 5 6 C 1.4603177 5 6 C 6 6 C 1.5308134 6 6 C 7 7 N 1.4469907 1 7 N 8 42 Mo 1.9472620 7 7 N 8 42 Mo 1.9377867 8 42 Mo 9 7 N 1.9604229 (max) 9 7 N 10 6 C 1.4484618 4 7 N 11 6 C 1.4568660 10 6 C 11 6 C 1.5313638 10 6 C 12 1 H 1.0997420 10 6 C 13 1 H 1.1067205 11 6 C 14 1 H 1.0938688 11 6 C 15 1 H 1.1026397 6 6 C 16 1 H 1.0990106 6 6 C 17 1 H 1.1058521 5 6 C 18 1 H 1.0943210 5 6 C 19 1 H 1.1020942 2 6 C 20 1 H 1.0981829 2 6 C 21 1 H 1.1061927 3 6 C 22 1 H 1.0926643 3 6 C 23 1 H 1.1019163 1 7 N 25 6 C 1.4436041 24 6 C 25 6 C 1.5331653 27 6 C 28 6 C 1.3930601 28 6 C 29 6 C 1.3815647 29 6 C 30 6 C 1.3918013 31 6 C 32 17 Cl 1.8143669 30 6 C 33 6 C 1.3908233 27 6 C 34 6 C 1.3917123 33 6 C 34 6 C 1.3826119 7 7 N 36 6 C 1.4442455 35 6 C 36 6 C 1.5342540 38 6 C 39 6 C 1.3895697 39 6 C 40 6 C 1.3830484 40 6 C 41 6 C 1.3898815 42 6 C 43 17 Cl 1.8127072 41 6 C 44 6 C 1.3920384 38 6 C 45 6 C 1.3925313 44 6 C 45 6 C 1.3810278 9 7 N 47 6 C 1.4476827 46 6 C 47 6 C 1.5346880 49 6 C 50 6 C 1.3914543 50 6 C 51 6 C 1.3826509 51 6 C 52 6 C 1.3907584 53 6 C 54 17 Cl 1.8124414 52 6 C 55 6 C 1.3916080 49 6 C 56 6 C 1.3935892 55 6 C 56 6 C 1.3824667 24 6 C 57 1 H 1.0880295 24 6 C 58 1 H 1.0873920 24 6 C 59 1 H 1.0868035 25 6 C 60 1 H 1.0981985 26 6 C 61 1 H 1.0911149 26 6 C 62 1 H 1.0933323 28 6 C 63 1 H 1.0834824 29 6 C 64 1 H 1.0814045 31 6 C 65 1 H 1.0887103 31 6 C 66 1 H 1.0887962 33 6 C 67 1 H 1.0807103 34 6 C 68 1 H 1.0804101 (min) 35 6 C 69 1 H 1.0875033 35 6 C 70 1 H 1.0880975 35 6 C 71 1 H 1.0882474 36 6 C 72 1 H 1.0958994 37 6 C 73 1 H 1.0963936 37 6 C 74 1 H 1.0922118 39 6 C 75 1 H 1.0810191 40 6 C 76 1 H 1.0808338 42 6 C 77 1 H 1.0886445 42 6 C 78 1 H 1.0887754 44 6 C 79 1 H 1.0805929 45 6 C 80 1 H 1.0811249 46 6 C 81 1 H 1.0876942 46 6 C 82 1 H 1.0879428 46 6 C 83 1 H 1.0866200 47 6 C 84 1 H 1.1007534 48 6 C 85 1 H 1.0928990 48 6 C 86 1 H 1.0909684 50 6 C 87 1 H 1.0806372 51 6 C 88 1 H 1.0806736 53 6 C 89 1 H 1.0889158 53 6 C 90 1 H 1.0885905 55 6 C 91 1 H 1.0814946 56 6 C 92 1 H 1.0873818 8 42 Mo 93 7 N 1.7499795 93 7 N 94 7 N 1.2307196 * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 48 1.0907397 1.1067205 1.0804101 6 C 6 C 24 1.4244529 1.5346880 1.3810278 6 C 7 N 9 1.4506990 1.4603177 1.4436041 7 N 7 N 1 1.2307196 1.2307196 1.2307196 6 C 17 Cl 3 1.8131718 1.8143669 1.8124414 7 N 42 Mo 4 1.8988628 1.9604229 1.7499795 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 4.12 10.02 11.89 13.84 18.34 22.55 eigval : 26.06 28.47 34.44 39.40 40.87 41.32 eigval : 50.84 55.26 64.83 69.22 78.15 85.71 eigval : 90.39 92.31 98.86 103.62 106.67 119.96 eigval : 124.61 131.84 149.18 170.81 185.55 189.10 eigval : 196.22 200.16 204.87 215.78 218.49 225.99 eigval : 241.23 247.08 255.87 264.62 267.63 271.52 eigval : 286.17 286.86 292.19 296.86 313.11 316.35 eigval : 339.62 352.92 358.93 360.23 364.80 371.00 eigval : 373.27 374.07 378.45 384.37 385.98 397.52 eigval : 406.51 412.45 420.60 430.54 438.70 449.95 eigval : 462.93 473.42 480.48 498.96 516.95 522.18 eigval : 540.25 542.79 554.86 583.32 593.93 609.89 eigval : 610.15 610.72 641.98 646.33 652.66 658.54 eigval : 664.59 677.03 678.11 709.55 712.64 712.97 eigval : 762.85 771.69 784.13 798.52 813.49 815.10 eigval : 827.84 838.26 841.81 856.23 861.96 867.60 eigval : 873.22 875.94 877.64 880.15 885.03 887.74 eigval : 896.81 897.94 898.25 905.04 908.51 911.45 eigval : 912.47 914.76 920.58 923.19 924.66 932.88 eigval : 936.18 971.20 974.69 985.08 988.82 990.63 eigval : 1018.84 1020.01 1020.22 1037.17 1040.46 1043.76 eigval : 1057.61 1060.82 1071.28 1077.25 1080.72 1084.96 eigval : 1087.86 1093.47 1097.56 1101.89 1104.08 1105.30 eigval : 1107.70 1109.62 1135.20 1135.77 1142.31 1145.21 eigval : 1147.27 1154.99 1159.54 1174.14 1184.19 1193.26 eigval : 1195.33 1196.50 1198.18 1199.22 1204.37 1206.54 eigval : 1208.71 1213.28 1215.49 1216.77 1219.70 1222.48 eigval : 1223.43 1242.81 1246.30 1250.18 1253.14 1254.21 eigval : 1257.33 1265.45 1268.38 1272.14 1281.97 1284.83 eigval : 1286.82 1304.46 1308.06 1310.20 1315.51 1326.13 eigval : 1327.66 1328.72 1329.39 1329.82 1333.54 1334.45 eigval : 1337.65 1342.17 1349.76 1353.89 1398.11 1398.73 eigval : 1400.13 1416.16 1417.78 1417.85 1425.98 1427.59 eigval : 1427.66 1453.67 1457.27 1458.63 1460.16 1463.19 eigval : 1464.57 1489.83 1490.47 1491.23 1492.84 1492.98 eigval : 1493.32 1494.96 1498.58 1499.22 1506.53 1510.39 eigval : 1513.23 1574.40 1575.55 1579.21 1597.83 1599.39 eigval : 1602.28 1713.36 2764.39 2770.00 2777.16 2843.25 eigval : 2845.40 2850.37 2855.45 2874.91 2879.56 2881.89 eigval : 2893.86 2916.53 2925.40 2951.44 2956.83 2958.01 eigval : 2966.27 2967.26 2973.12 2979.23 2980.40 2987.99 eigval : 2989.27 2989.87 2990.80 2994.46 2995.94 2997.37 eigval : 3021.76 3023.69 3025.19 3025.70 3031.54 3033.20 eigval : 3035.60 3041.27 3042.99 3045.04 3063.01 3063.93 eigval : 3065.33 3069.18 3069.67 3070.64 3076.01 3080.94 eigval : 3081.20 3083.90 3163.91 reduced masses (amu) 1: 21.49 2: 24.62 3: 23.36 4: 20.93 5: 23.07 6: 21.26 7: 24.49 8: 25.31 9: 29.04 10: 19.08 11: 22.42 12: 20.13 13: 23.85 14: 20.65 15: 21.12 16: 16.01 17: 16.10 18: 16.98 19: 19.64 20: 13.82 21: 13.88 22: 11.25 23: 16.85 24: 17.95 25: 14.02 26: 11.64 27: 13.26 28: 13.85 29: 17.08 30: 17.98 31: 15.20 32: 12.60 33: 17.72 34: 12.88 35: 14.31 36: 16.63 37: 17.88 38: 20.87 39: 23.61 40: 16.89 41: 14.25 42: 16.20 43: 3.48 44: 5.42 45: 2.80 46: 11.31 47: 10.49 48: 13.39 49: 15.65 50: 10.70 51: 10.87 52: 11.47 53: 16.11 54: 13.41 55: 14.52 56: 12.10 57: 12.34 58: 13.56 59: 11.87 60: 11.91 61: 9.27 62: 9.69 63: 8.93 64: 9.04 65: 9.03 66: 11.03 67: 8.61 68: 7.94 69: 10.32 70: 11.15 71: 10.87 72: 10.23 73: 13.65 74: 20.53 75: 12.51 76: 11.73 77: 21.77 78: 10.75 79: 12.64 80: 12.04 81: 10.31 82: 10.29 83: 10.22 84: 11.17 85: 11.16 86: 11.14 87: 10.56 88: 10.93 89: 11.13 90: 13.24 91: 11.96 92: 36.87 93: 13.00 94: 12.43 95: 11.41 96: 12.28 97: 9.79 98: 9.80 99: 10.11 100: 6.43 101: 6.81 102: 5.83 103: 7.03 104: 7.46 105: 7.91 106: 7.42 107: 6.96 108: 3.77 109: 5.30 110: 7.02 111: 3.92 112: 9.26 113: 8.69 114: 8.76 115: 5.44 116: 5.55 117: 5.44 118: 4.71 119: 4.75 120: 5.69 121: 4.58 122: 3.18 123: 4.80 124: 4.14 125: 6.47 126: 3.98 127: 3.74 128: 7.84 129: 7.76 130: 8.17 131: 7.62 132: 8.27 133: 8.66 134: 8.68 135: 8.65 136: 7.28 137: 7.22 138: 7.36 139: 6.38 140: 6.57 141: 5.87 142: 8.67 143: 7.75 144: 7.37 145: 7.10 146: 7.29 147: 6.65 148: 6.23 149: 2.14 150: 4.08 151: 2.77 152: 3.17 153: 6.57 154: 7.11 155: 3.51 156: 3.16 157: 2.84 158: 7.52 159: 7.87 160: 8.01 161: 4.59 162: 2.91 163: 4.29 164: 2.87 165: 2.65 166: 4.47 167: 4.12 168: 3.83 169: 4.65 170: 4.26 171: 4.68 172: 4.82 173: 5.98 174: 4.96 175: 4.44 176: 5.62 177: 5.10 178: 4.75 179: 7.89 180: 8.55 181: 7.85 182: 5.34 183: 4.86 184: 7.00 185: 3.44 186: 3.26 187: 3.20 188: 4.03 189: 3.81 190: 3.78 191: 4.26 192: 4.32 193: 4.77 194: 8.28 195: 10.51 196: 10.86 197: 6.11 198: 4.61 199: 4.13 200: 4.38 201: 4.11 202: 3.99 203: 3.14 204: 3.15 205: 3.16 206: 9.36 207: 9.38 208: 9.48 209: 2.26 210: 2.28 211: 2.25 212: 1.94 213: 2.30 214: 2.27 215: 2.12 216: 1.94 217: 1.93 218: 7.91 219: 4.83 220: 2.11 221: 5.54 222: 6.70 223: 6.34 224: 1.85 225: 1.72 226: 1.62 227: 1.69 228: 1.72 229: 1.76 230: 11.55 231: 11.55 232: 11.55 233: 11.49 234: 11.48 235: 11.51 236: 14.07 237: 1.78 238: 1.77 239: 1.78 240: 1.74 241: 1.73 242: 1.72 243: 1.71 244: 1.59 245: 1.61 246: 1.75 247: 1.62 248: 1.76 249: 1.73 250: 1.72 251: 1.76 252: 1.71 253: 1.78 254: 1.72 255: 1.71 256: 1.71 257: 1.70 258: 1.48 259: 1.47 260: 1.53 261: 1.82 262: 2.03 263: 2.04 264: 1.99 265: 1.95 266: 1.75 267: 1.94 268: 1.89 269: 1.70 270: 1.83 271: 1.44 272: 1.43 273: 1.51 274: 1.79 275: 1.83 276: 1.78 277: 1.85 278: 1.78 279: 1.79 280: 1.78 281: 1.88 282: 1.89 283: 1.88 284: 1.88 285: 1.80 IR intensities (km·mol⁻¹) 1: 0.04 2: 0.25 3: 0.14 4: 0.51 5: 0.35 6: 0.03 7: 0.23 8: 0.52 9: 0.22 10: 0.82 11: 0.80 12: 0.58 13: 3.51 14: 1.75 15: 1.62 16: 1.04 17: 0.37 18: 2.18 19: 0.96 20: 0.76 21: 0.86 22: 0.49 23: 1.33 24: 1.83 25: 1.58 26: 0.27 27: 1.66 28: 2.17 29: 1.13 30: 1.81 31: 1.75 32: 1.26 33: 2.86 34: 2.67 35: 0.84 36: 0.31 37: 0.45 38: 0.82 39: 2.27 40: 5.42 41: 2.46 42: 3.77 43: 25.75 44: 42.33 45: 17.04 46: 1.22 47: 11.42 48: 1.44 49: 3.05 50: 5.65 51: 15.75 52: 4.23 53: 13.82 54: 8.33 55: 5.95 56: 5.86 57: 3.81 58: 10.23 59: 21.52 60: 18.11 61: 0.35 62: 2.89 63: 0.64 64: 0.37 65: 1.19 66: 10.23 67: 0.71 68: 3.22 69: 4.32 70: 11.88 71: 6.89 72: 5.18 73: 5.92 74: 42.47 75: 20.80 76: 10.67 77: 13.04 78: 14.83 79: 19.10 80: 40.50 81: 14.26 82: 4.70 83: 9.63 84: 0.33 85: 0.21 86: 0.12 87: 8.09 88: 6.59 89: 5.09 90: 12.72 91: 9.68 92: 24.79 93: 21.50 94: 4.35 95: 1.27 96: 6.65 97: 8.97 98: 10.13 99: 7.02 100: 17.86 101: 3.62 102: 10.01 103: 10.21 104: 28.79 105: 27.10 106: 27.33 107: 22.16 108: 2.09 109: 0.08 110: 3.51 111: 1.04 112: 6.76 113: 8.30 114: 13.48 115: 5.38 116: 10.77 117: 8.96 118: 9.66 119: 3.87 120: 5.65 121: 9.42 122: 1.98 123: 5.78 124: 1.11 125: 7.79 126: 0.63 127: 1.90 128: 12.59 129: 10.66 130: 61.64 131: 24.21 132: 86.16 133: 0.41 134: 2.52 135: 0.27 136: 1.56 137: 10.69 138: 15.91 139: 13.35 140: 10.90 141: 5.17 142: 14.13 143:147.44 144:128.52 145: 43.25 146: 15.18 147: 4.83 148: 33.57 149: 18.10 150:331.03 151: 50.01 152: 17.44 153: 38.81 154: 56.32 155: 6.13 156: 2.85 157: 6.97 158: 66.01 159: 35.07 160: 68.43 161: 75.81 162: 32.97 163: 17.95 164: 40.54 165: 1.08 166: 63.82 167: 5.70 168: 29.52 169: 25.32 170: 22.11 171: 10.66 172: 10.82 173: 27.91 174: 10.61 175: 3.67 176: 60.38 177: 31.41 178: 30.60 179: 7.85 180: 27.40 181: 7.51 182: 1.06 183: 3.87 184: 46.10 185: 3.54 186: 1.36 187: 0.62 188: 17.79 189: 31.82 190: 26.32 191: 12.05 192: 2.12 193: 0.41 194: 5.71 195: 2.68 196: 1.88 197: 11.75 198: 23.02 199: 29.02 200: 1.08 201: 3.18 202: 2.93 203: 2.15 204: 4.71 205: 4.36 206: 1.02 207: 0.66 208: 0.39 209: 1.61 210: 0.74 211: 0.24 212: 5.75 213: 5.95 214: 2.60 215: 4.33 216: 1.69 217: 0.67 218: 5.67 219: 1.83 220: 3.94 221: 13.36 222: 10.88 223: 5.54 224: 3.17 225: 2.03 226: 2.52 227: 3.08 228: 4.80 229: 6.84 230: 1.55 231: 0.27 232: 0.01 233: 33.24 234: 48.22 235: 35.11 236:****** 237:113.18 238:101.95 239:109.35 240: 67.73 241: 51.77 242: 20.77 243:206.17 244:134.71 245:120.10 246: 28.84 247:118.20 248: 45.74 249: 28.31 250: 28.99 251: 28.04 252: 51.63 253: 35.32 254: 59.41 255: 26.12 256: 69.35 257: 76.91 258: 16.87 259: 6.00 260: 10.11 261: 32.00 262: 6.77 263: 7.53 264: 7.06 265: 52.24 266: 45.59 267: 34.50 268: 43.53 269: 49.64 270: 33.69 271: 44.99 272: 48.41 273: 36.06 274: 26.74 275: 60.07 276: 23.63 277: 61.10 278: 23.07 279: 22.27 280: 35.48 281:108.95 282: 8.25 283: 57.97 284: 53.23 285:124.24 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 280: 0.00 281: 0.00 282: 0.00 283: 0.00 284: 0.00 285: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo ................................................... : SETUP : :.................................................: : # frequencies 279 : : # 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 4.12 -2.91318 ( 0.00%) -1.79561 (100.00%) -1.79566 2 10.02 -2.38739 ( 0.16%) -1.53275 ( 99.84%) -1.53412 3 11.89 -2.28592 ( 0.32%) -1.48201 ( 99.68%) -1.48457 4 13.84 -2.19587 ( 0.58%) -1.43697 ( 99.42%) -1.44140 5 18.34 -2.02934 ( 1.78%) -1.35367 ( 98.22%) -1.36568 6 22.55 -1.90701 ( 3.97%) -1.29246 ( 96.03%) -1.31687 7 26.06 -1.82127 ( 6.87%) -1.24954 ( 93.13%) -1.28885 8 28.47 -1.76909 ( 9.51%) -1.22341 ( 90.49%) -1.27529 9 34.44 -1.65636 ( 18.38%) -1.16695 ( 81.62%) -1.25690 10 39.40 -1.57695 ( 27.82%) -1.12714 ( 72.18%) -1.25229 11 40.87 -1.55535 ( 30.86%) -1.11630 ( 69.14%) -1.25177 12 41.32 -1.54883 ( 31.80%) -1.11303 ( 68.20%) -1.25164 13 50.84 -1.42645 ( 51.67%) -1.05160 ( 48.33%) -1.24528 14 55.26 -1.37738 ( 59.87%) -1.02692 ( 40.13%) -1.23673 15 64.83 -1.28339 ( 73.86%) -0.97960 ( 26.14%) -1.20399 16 69.22 -1.24488 ( 78.60%) -0.96018 ( 21.40%) -1.18396 17 78.15 -1.17372 ( 85.65%) -0.92422 ( 14.35%) -1.13792 18 85.71 -1.11979 ( 89.62%) -0.89690 ( 10.38%) -1.09665 19 90.39 -1.08876 ( 91.44%) -0.88115 ( 8.56%) -1.07098 20 92.31 -1.07644 ( 92.08%) -0.87490 ( 7.92%) -1.06047 21 98.86 -1.03655 ( 93.86%) -0.85460 ( 6.14%) -1.02538 22 103.62 -1.00927 ( 94.86%) -0.84068 ( 5.14%) -1.00060 23 106.67 -0.99241 ( 95.40%) -0.83207 ( 4.60%) -0.98503 24 119.96 -0.92455 ( 97.07%) -0.79729 ( 2.93%) -0.92082 25 124.61 -0.90266 ( 97.47%) -0.78602 ( 2.53%) -0.89972 26 131.84 -0.87029 ( 97.97%) -0.76931 ( 2.03%) -0.86824 27 149.18 -0.79985 ( 98.75%) -0.73272 ( 1.25%) -0.79901 28 170.81 -0.72348 ( 99.27%) -0.69261 ( 0.73%) -0.72325 29 185.55 -0.67735 ( 99.48%) -0.66809 ( 0.52%) -0.67730 30 189.10 -0.66686 ( 99.51%) -0.66247 ( 0.49%) -0.66683 31 196.22 -0.64646 ( 99.58%) -0.65152 ( 0.42%) -0.64648 32 200.16 -0.63555 ( 99.61%) -0.64564 ( 0.39%) -0.63559 33 204.87 -0.62280 ( 99.65%) -0.63874 ( 0.35%) -0.62286 34 215.78 -0.59458 ( 99.71%) -0.62337 ( 0.29%) -0.59466 35 218.49 -0.58781 ( 99.73%) -0.61967 ( 0.27%) -0.58790 36 225.99 -0.56963 ( 99.76%) -0.60967 ( 0.24%) -0.56972 37 241.23 -0.53482 ( 99.82%) -0.59035 ( 0.18%) -0.53493 38 247.08 -0.52216 ( 99.83%) -0.58325 ( 0.17%) -0.52226 39 255.87 -0.50382 ( 99.85%) -0.57290 ( 0.15%) -0.50392 40 264.62 -0.48631 ( 99.87%) -0.56293 ( 0.13%) -0.48641 41 267.63 -0.48047 ( 99.88%) -0.55958 ( 0.12%) -0.48056 42 271.52 -0.47302 ( 99.89%) -0.55531 ( 0.11%) -0.47312 43 286.17 -0.44618 ( 99.91%) -0.53974 ( 0.09%) -0.44627 44 286.86 -0.44496 ( 99.91%) -0.53902 ( 0.09%) -0.44504 45 292.19 -0.43567 ( 99.91%) -0.53357 ( 0.09%) -0.43576 46 296.86 -0.42771 ( 99.92%) -0.52887 ( 0.08%) -0.42779 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.104E+26 28632.317 166.068 184.617 ROT 0.110E+09 888.752 2.981 39.777 INT 0.115E+34 29521.069 169.049 224.394 TR 0.206E+29 1481.254 4.968 45.774 TOT 31002.3228 174.0167 270.1685 1130.3849 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.494053E-01 0.825366E+00 0.128366E+00 0.697000E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -134.848903890993 Eh :: ::.................................................:: :: total energy -135.545904276551 Eh :: :: zero point energy 0.775960801470 Eh :: :: G(RRHO) w/o ZPVE -0.078960415912 Eh :: :: G(RRHO) contrib. 0.697000385559 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -135.545904276551 Eh | | TOTAL ENTHALPY -134.720538128878 Eh | | TOTAL FREE ENERGY -134.848903890993 Eh | | GRADIENT NORM 0.000239276048 Eh/α | | HOMO-LUMO GAP 1.498314297230 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:49:36.407 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 28.512 sec * cpu-time: 0 d, 0 h, 3 min, 44.193 sec * ratio c/w: 7.863 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.084 sec * cpu-time: 0 d, 0 h, 0 min, 0.653 sec * ratio c/w: 7.791 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 4.671 sec * cpu-time: 0 d, 0 h, 0 min, 37.323 sec * ratio c/w: 7.990 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 23.586 sec * cpu-time: 0 d, 0 h, 3 min, 4.995 sec * ratio c/w: 7.844 speedup