----------------------------------------------------------- | ===================== | | 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 09:48:34.876 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --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 253 : : # atomic orbitals 249 : : # shells 143 : : # electrons 245 : : 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 -134.2478341 -0.134248E+03 0.762E-05 0.19 0.0 T 2 -134.2478341 0.313833E-09 0.220E-04 0.19 46.9 T 3 -134.2478341 -0.353651E-09 0.397E-05 0.19 260.0 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0542001 -28.6862 ... ... ... ... 117 2.0000 -0.3860017 -10.5036 118 2.0000 -0.3553923 -9.6707 119 2.0000 -0.3481173 -9.4728 120 2.0000 -0.3433190 -9.3422 121 2.0000 -0.3333248 -9.0702 122 2.0000 -0.3284259 -8.9369 123 0.9693 -0.2465809 -6.7098 (HOMO) 124 0.0215 -0.2396753 -6.5219 (LUMO) 125 0.0060 -0.2384436 -6.4884 126 0.0032 -0.2378424 -6.4720 127 0.0000 -0.2284380 -6.2161 128 -0.2272806 -6.1846 ... ... ... 249 1.5605835 42.4656 ------------------------------------------------------------- HL-Gap 0.0069057 Eh 0.1879 eV Fermi-level -0.2654023 Eh -7.2220 eV SCC (total) 0 d, 0 h, 0 min, 0.078 sec SCC setup ... 0 min, 0.002 sec ( 3.034%) Dispersion ... 0 min, 0.002 sec ( 2.153%) classical contributions ... 0 min, 0.000 sec ( 0.397%) integral evaluation ... 0 min, 0.009 sec ( 11.364%) iterations ... 0 min, 0.026 sec ( 33.809%) molecular gradient ... 0 min, 0.037 sec ( 47.868%) printout ... 0 min, 0.001 sec ( 1.348%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -132.559986946552 Eh :: :: total w/o Gsasa/hb -132.515755589583 Eh :: :: gradient norm 0.067519086640 Eh/a0 :: :: HOMO-LUMO gap 0.187913537831 eV :: ::.................................................:: :: SCC energy -134.247834077512 Eh :: :: -> isotropic ES 0.111498528794 Eh :: :: -> anisotropic ES 0.019675222978 Eh :: :: -> anisotropic XC 0.078766563083 Eh :: :: -> dispersion -0.129663301395 Eh :: :: -> Gsolv -0.055939987922 Eh :: :: -> Gelec -0.011708630953 Eh :: :: -> Gsasa -0.048755236840 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.682987257554 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 282 : : ANC micro-cycles 20 : : degrees of freedom 276 : :.................................................: : 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 9.9504022327271263E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010023 0.010067 0.010075 0.010157 0.010222 0.010354 0.010396 0.010594 0.010813 0.010856 0.010924 Highest eigenvalues 1.884953 1.886190 1.887409 1.948227 1.950272 1.950943 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -134.2478341 -0.134248E+03 0.521E-05 0.19 0.0 T 2 -134.2478341 0.373376E-09 0.158E-04 0.19 65.4 T 3 -134.2478341 -0.408676E-09 0.405E-05 0.19 254.5 T SCC iter. ... 0 min, 0.025 sec gradient ... 0 min, 0.037 sec * total energy : -132.5599869 Eh change -0.2415845E-10 Eh gradient norm : 0.0675191 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3384994 α lambda -0.1434596E-01 maximum displ.: 0.0899078 α in ANC's #167, #71, #61, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -134.3287055 -0.134329E+03 0.373E-01 0.13 0.0 T 2 -134.3189959 0.970955E-02 0.118E+00 0.46 1.0 T 3 -134.3288541 -0.985812E-02 0.341E-01 0.32 1.0 T 4 -134.3317784 -0.292434E-02 0.111E-01 0.19 1.0 T 5 -134.3307664 0.101201E-02 0.229E-01 0.15 1.0 T 6 -134.3318138 -0.104737E-02 0.449E-02 0.20 1.0 T 7 -134.3317918 0.219304E-04 0.492E-02 0.20 1.0 T 8 -134.3318541 -0.622991E-04 0.787E-03 0.19 1.3 T 9 -134.3318533 0.881967E-06 0.103E-02 0.19 1.0 T 10 -134.3318549 -0.160017E-05 0.399E-03 0.19 2.6 T 11 -134.3318542 0.688808E-06 0.662E-03 0.19 1.6 T 12 -134.3318553 -0.109315E-05 0.392E-03 0.19 2.6 T 13 -134.3318558 -0.543678E-06 0.175E-03 0.19 5.9 T 14 -134.3318558 -0.183082E-07 0.139E-03 0.19 7.4 T 15 -134.3318559 -0.288720E-07 0.736E-04 0.19 14.0 T 16 -134.3318559 -0.685714E-08 0.369E-04 0.19 27.9 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.037 sec * total energy : -132.5700714 Eh change -0.1008445E-01 Eh gradient norm : 0.0298004 Eh/α predicted -0.7995627E-02 ( -20.71%) displ. norm : 0.3616011 α lambda -0.5846678E-02 maximum displ.: 0.0902818 α in ANC's #52, #40, #63, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -134.3667686 -0.134367E+03 0.624E-01 0.10 0.0 T 2 -134.3388162 0.279524E-01 0.200E+00 0.60 1.0 T 3 -134.3684580 -0.296418E-01 0.653E-01 0.43 1.0 T 4 -134.3761714 -0.771335E-02 0.362E-01 0.28 1.0 T 5 -134.3786474 -0.247600E-02 0.909E-02 0.20 1.0 T 6 -134.3773487 0.129870E-02 0.249E-01 0.14 1.0 T 7 -134.3788116 -0.146296E-02 0.474E-02 0.17 1.0 T 8 -134.3787752 0.364365E-04 0.584E-02 0.19 1.0 T 9 -134.3788581 -0.828857E-04 0.141E-02 0.18 1.0 T 10 -134.3788600 -0.190389E-05 0.958E-03 0.18 1.1 T 11 -134.3788618 -0.175143E-05 0.325E-03 0.18 3.2 T 12 -134.3788605 0.130250E-05 0.884E-03 0.18 1.2 T 13 -134.3788605 -0.800180E-07 0.746E-03 0.18 1.4 T 14 -134.3788619 -0.141741E-05 0.330E-03 0.18 3.1 T 15 -134.3788621 -0.173742E-06 0.159E-03 0.18 6.5 T 16 -134.3788621 0.299746E-07 0.203E-03 0.18 5.1 T 17 -134.3788622 -0.960064E-07 0.293E-04 0.18 35.2 T 18 -134.3788622 -0.450854E-09 0.180E-04 0.18 57.4 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.037 sec * total energy : -132.5739282 Eh change -0.3856845E-02 Eh gradient norm : 0.0175468 Eh/α predicted -0.3308333E-02 ( -14.22%) displ. norm : 0.3133995 α lambda -0.2204047E-02 maximum displ.: 0.0945326 α in ANC's #18, #19, #14, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -134.3822807 -0.134382E+03 0.408E-01 0.11 0.0 T 2 -134.3629378 0.193429E-01 0.146E+00 0.53 1.0 T 3 -134.3805258 -0.175881E-01 0.546E-01 0.35 1.0 T 4 -134.3871098 -0.658392E-02 0.203E-01 0.21 1.0 T 5 -134.3876157 -0.505896E-03 0.153E-01 0.15 1.0 T 6 -134.3876541 -0.383907E-04 0.121E-01 0.16 1.0 T 7 -134.3879558 -0.301752E-03 0.480E-02 0.17 1.0 T 8 -134.3879933 -0.374449E-04 0.224E-02 0.18 1.0 T 9 -134.3880061 -0.128200E-04 0.672E-03 0.17 1.5 T 10 -134.3880067 -0.586415E-06 0.279E-03 0.17 3.7 T 11 -134.3880068 -0.957719E-07 0.228E-03 0.17 4.5 T 12 -134.3880067 0.887090E-08 0.208E-03 0.17 4.9 T 13 -134.3880064 0.309524E-06 0.442E-03 0.17 2.3 T 14 -134.3880069 -0.431811E-06 0.121E-03 0.17 8.5 T 15 -134.3880069 -0.225920E-07 0.945E-04 0.17 10.9 T 16 -134.3880069 0.123973E-07 0.128E-03 0.17 8.1 T 17 -134.3880069 -0.315547E-07 0.397E-04 0.17 26.0 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.037 sec * total energy : -132.5755897 Eh change -0.1661431E-02 Eh gradient norm : 0.0180222 Eh/α predicted -0.1210269E-02 ( -27.16%) displ. norm : 0.3850576 α lambda -0.1959169E-02 maximum displ.: 0.1379956 α in ANC's #18, #14, #17, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -134.3821567 -0.134382E+03 0.277E-01 0.13 0.0 T 2 -134.3689401 0.132165E-01 0.108E+00 0.42 1.0 T 3 -134.3802741 -0.113339E-01 0.416E-01 0.27 1.0 T 4 -134.3846764 -0.440235E-02 0.766E-02 0.16 1.0 T 5 -134.3846880 -0.115490E-04 0.885E-02 0.18 1.0 T 6 -134.3846297 0.583195E-04 0.761E-02 0.16 1.0 T 7 -134.3847842 -0.154537E-03 0.953E-03 0.17 1.1 T 8 -134.3847855 -0.133035E-05 0.490E-03 0.17 2.1 T 9 -134.3847859 -0.325864E-06 0.298E-03 0.17 3.5 T 10 -134.3847859 -0.109472E-07 0.259E-03 0.17 4.0 T 11 -134.3847859 -0.408567E-07 0.234E-03 0.17 4.4 T 12 -134.3847860 -0.584454E-07 0.184E-03 0.17 5.6 T 13 -134.3847860 -0.463204E-07 0.960E-04 0.17 10.7 T 14 -134.3847860 -0.223095E-07 0.766E-04 0.17 13.5 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.037 sec * total energy : -132.5770151 Eh change -0.1425423E-02 Eh gradient norm : 0.0173935 Eh/α predicted -0.1124837E-02 ( -21.09%) displ. norm : 0.3580742 α lambda -0.1315474E-02 maximum displ.: 0.1420674 α in ANC's #18, #14, #11, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -134.3784192 -0.134378E+03 0.165E-01 0.18 0.0 T 2 -134.3776930 0.726244E-03 0.420E-01 0.15 1.0 T 3 -134.3782982 -0.605265E-03 0.130E-01 0.19 1.0 T 4 -134.3785038 -0.205540E-03 0.669E-02 0.16 1.0 T 5 -134.3784888 0.149908E-04 0.629E-02 0.16 1.0 T 6 -134.3785544 -0.655821E-04 0.915E-03 0.17 1.1 T 7 -134.3785532 0.120031E-05 0.123E-02 0.17 1.0 T 8 -134.3785557 -0.255090E-05 0.136E-03 0.17 7.6 T 9 -134.3785556 0.105464E-06 0.198E-03 0.17 5.2 T 10 -134.3785558 -0.154887E-06 0.997E-04 0.17 10.3 T 11 -134.3785558 0.277225E-08 0.119E-03 0.17 8.7 T 12 -134.3785558 -0.233461E-07 0.534E-04 0.17 19.3 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.037 sec * total energy : -132.5779600 Eh change -0.9449153E-03 Eh gradient norm : 0.0116426 Eh/α predicted -0.7420848E-03 ( -21.47%) displ. norm : 0.3307306 α lambda -0.8514317E-03 maximum displ.: 0.1338371 α in ANC's #18, #14, #11, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -134.3757458 -0.134376E+03 0.155E-01 0.19 0.0 T 2 -134.3688744 0.687141E-02 0.792E-01 0.11 1.0 T 3 -134.3756642 -0.678981E-02 0.136E-01 0.19 1.0 T 4 -134.3759391 -0.274834E-03 0.354E-02 0.17 1.0 T 5 -134.3759012 0.378224E-04 0.553E-02 0.16 1.0 T 6 -134.3759439 -0.426255E-04 0.131E-02 0.17 1.0 T 7 -134.3759465 -0.261154E-05 0.831E-03 0.17 1.2 T 8 -134.3759477 -0.121546E-05 0.186E-03 0.17 5.5 T 9 -134.3759477 -0.240849E-07 0.161E-03 0.17 6.4 T 10 -134.3759476 0.122785E-06 0.303E-03 0.17 3.4 T 11 -134.3759478 -0.192772E-06 0.102E-03 0.17 10.1 T 12 -134.3759478 -0.320726E-07 0.753E-04 0.17 13.7 T 13 -134.3759478 0.203364E-07 0.141E-03 0.17 7.3 T 14 -134.3759478 -0.436609E-07 0.233E-04 0.17 44.3 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.036 sec * total energy : -132.5785497 Eh change -0.5897137E-03 Eh gradient norm : 0.0147780 Eh/α predicted -0.4722831E-03 ( -19.91%) displ. norm : 0.3088946 α lambda -0.7856586E-03 maximum displ.: 0.1119334 α in ANC's #11, #18, #14, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -134.3759748 -0.134376E+03 0.247E-01 0.22 0.0 T 2 -134.3180568 0.579180E-01 0.208E+00 0.05 1.0 T 3 -134.3768484 -0.587916E-01 0.810E-02 0.18 1.0 T 4 -134.3769093 -0.608880E-04 0.358E-02 0.17 1.0 T 5 -134.3769013 0.791180E-05 0.234E-02 0.17 1.0 T 6 -134.3769137 -0.123062E-04 0.120E-02 0.17 1.0 T 7 -134.3769184 -0.472694E-05 0.625E-03 0.17 1.6 T 8 -134.3769189 -0.555505E-06 0.320E-03 0.17 3.2 T 9 -134.3769190 -0.731789E-07 0.224E-03 0.17 4.6 T 10 -134.3769191 -0.712284E-07 0.168E-03 0.17 6.1 T 11 -134.3769191 -0.347376E-07 0.116E-03 0.17 8.9 T 12 -134.3769192 -0.361839E-07 0.921E-04 0.17 11.2 T 13 -134.3769192 -0.105152E-07 0.839E-04 0.17 12.3 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.037 sec * total energy : -132.5788677 Eh change -0.3180228E-03 Eh gradient norm : 0.0118603 Eh/α predicted -0.4303315E-03 ( 35.31%) displ. norm : 0.2865971 α lambda -0.6514827E-03 maximum displ.: 0.1270022 α in ANC's #20, #1, #11, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -134.3786377 -0.134379E+03 0.663E-02 0.18 0.0 T 2 -134.3781882 0.449509E-03 0.209E-01 0.15 1.0 T 3 -134.3786328 -0.444588E-03 0.674E-02 0.18 1.0 T 4 -134.3786765 -0.437550E-04 0.355E-02 0.17 1.0 T 5 -134.3786495 0.270204E-04 0.465E-02 0.17 1.0 T 6 -134.3786794 -0.299262E-04 0.927E-03 0.17 1.1 T 7 -134.3786813 -0.190004E-05 0.418E-03 0.17 2.5 T 8 -134.3786816 -0.243098E-06 0.222E-03 0.17 4.6 T 9 -134.3786816 -0.208897E-07 0.179E-03 0.17 5.7 T 10 -134.3786816 -0.304902E-07 0.116E-03 0.17 8.9 T 11 -134.3786816 -0.193294E-07 0.587E-04 0.17 17.6 T 12 -134.3786816 -0.384046E-08 0.423E-04 0.17 24.4 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.037 sec * total energy : -132.5792004 Eh change -0.3326721E-03 Eh gradient norm : 0.0122803 Eh/α predicted -0.3524994E-03 ( 5.96%) displ. norm : 0.1447196 α lambda -0.3066655E-03 maximum displ.: 0.0807490 α in ANC's #20, #16, #1, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -134.3826709 -0.134383E+03 0.934E-02 0.15 0.0 T 2 -134.3805860 0.208494E-02 0.464E-01 0.23 1.0 T 3 -134.3826901 -0.210416E-02 0.821E-02 0.18 1.0 T 4 -134.3827816 -0.914350E-04 0.374E-02 0.16 1.0 T 5 -134.3828069 -0.253031E-04 0.132E-02 0.17 1.0 T 6 -134.3828060 0.855786E-06 0.107E-02 0.16 1.0 T 7 -134.3828074 -0.141603E-05 0.617E-03 0.17 1.7 T 8 -134.3828080 -0.561473E-06 0.175E-03 0.17 5.9 T 9 -134.3828080 -0.120534E-07 0.156E-03 0.17 6.6 T 10 -134.3828080 -0.447955E-07 0.600E-04 0.17 17.2 T 11 -134.3828080 0.143565E-07 0.983E-04 0.17 10.5 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.036 sec * total energy : -132.5794354 Eh change -0.2349434E-03 Eh gradient norm : 0.0091482 Eh/α predicted -0.1565445E-03 ( -33.37%) displ. norm : 0.3422809 α lambda -0.4585701E-03 maximum displ.: 0.1644245 α in ANC's #20, #1, #16, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -134.3852666 -0.134385E+03 0.575E-02 0.16 0.0 T 2 -134.3852318 0.348165E-04 0.748E-02 0.17 1.0 T 3 -134.3852045 0.273092E-04 0.868E-02 0.15 1.0 T 4 -134.3852823 -0.777416E-04 0.381E-02 0.17 1.0 T 5 -134.3852740 0.828029E-05 0.348E-02 0.17 1.0 T 6 -134.3852914 -0.174330E-04 0.604E-03 0.16 1.7 T 7 -134.3852915 -0.567095E-07 0.483E-03 0.16 2.1 T 8 -134.3852915 -0.377399E-07 0.473E-03 0.16 2.2 T 9 -134.3852917 -0.156099E-06 0.312E-03 0.16 3.3 T 10 -134.3852918 -0.143130E-06 0.107E-03 0.16 9.6 T 11 -134.3852918 -0.691787E-08 0.901E-04 0.16 11.5 T 12 -134.3852918 -0.130268E-07 0.404E-04 0.16 25.5 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.036 sec * total energy : -132.5797123 Eh change -0.2769076E-03 Eh gradient norm : 0.0050008 Eh/α predicted -0.2561484E-03 ( -7.50%) displ. norm : 0.2820313 α lambda -0.1961246E-03 maximum displ.: 0.1200301 α in ANC's #1, #20, #11, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -134.3835873 -0.134384E+03 0.436E-02 0.16 0.0 T 2 -134.3835678 0.194936E-04 0.645E-02 0.16 1.0 T 3 -134.3835709 -0.311192E-05 0.530E-02 0.17 1.0 T 4 -134.3835860 -0.150346E-04 0.339E-02 0.16 1.0 T 5 -134.3835920 -0.603006E-05 0.184E-02 0.17 1.0 T 6 -134.3835961 -0.411151E-05 0.428E-03 0.16 2.4 T 7 -134.3835962 -0.115086E-06 0.203E-03 0.16 5.1 T 8 -134.3835963 -0.478417E-07 0.831E-04 0.16 12.4 T 9 -134.3835962 0.385845E-07 0.172E-03 0.16 6.0 T 10 -134.3835963 -0.444463E-07 0.465E-04 0.16 22.2 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.037 sec * total energy : -132.5798447 Eh change -0.1324350E-03 Eh gradient norm : 0.0048529 Eh/α predicted -0.1058630E-03 ( -20.06%) displ. norm : 0.2503037 α lambda -0.1550827E-03 maximum displ.: 0.1185903 α in ANC's #1, #2, #11, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -134.3823394 -0.134382E+03 0.378E-02 0.17 0.0 T 2 -134.3822995 0.398614E-04 0.761E-02 0.16 1.0 T 3 -134.3823280 -0.285114E-04 0.418E-02 0.17 1.0 T 4 -134.3823364 -0.837320E-05 0.281E-02 0.16 1.0 T 5 -134.3823409 -0.452963E-05 0.174E-02 0.17 1.0 T 6 -134.3823440 -0.303732E-05 0.514E-03 0.16 2.0 T 7 -134.3823443 -0.315225E-06 0.165E-03 0.16 6.3 T 8 -134.3823443 -0.268898E-07 0.749E-04 0.16 13.8 T 9 -134.3823443 0.670212E-08 0.102E-03 0.16 10.2 T 10 -134.3823443 -0.162813E-07 0.330E-04 0.16 31.2 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.036 sec * total energy : -132.5799556 Eh change -0.1108811E-03 Eh gradient norm : 0.0024452 Eh/α predicted -0.8241094E-04 ( -25.68%) displ. norm : 0.2683790 α lambda -0.1210766E-03 maximum displ.: 0.1345509 α in ANC's #1, #2, #11, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -134.3813036 -0.134381E+03 0.546E-02 0.17 0.0 T 2 -134.3801842 0.111943E-02 0.306E-01 0.14 1.0 T 3 -134.3813234 -0.113918E-02 0.387E-02 0.16 1.0 T 4 -134.3813394 -0.160555E-04 0.202E-02 0.17 1.0 T 5 -134.3813340 0.545206E-05 0.251E-02 0.17 1.0 T 6 -134.3813395 -0.554707E-05 0.933E-03 0.17 1.1 T 7 -134.3813411 -0.154612E-05 0.307E-03 0.17 3.4 T 8 -134.3813412 -0.161189E-06 0.141E-03 0.17 7.3 T 9 -134.3813412 -0.211192E-07 0.781E-04 0.17 13.2 T 10 -134.3813413 -0.115464E-07 0.379E-04 0.17 27.2 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.037 sec * total energy : -132.5800370 Eh change -0.8138332E-04 Eh gradient norm : 0.0024921 Eh/α predicted -0.6490205E-04 ( -20.25%) displ. norm : 0.1948423 α lambda -0.9032305E-04 maximum displ.: 0.0987462 α in ANC's #1, #2, #13, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -134.3821833 -0.134382E+03 0.307E-02 0.17 0.0 T 2 -134.3821713 0.119376E-04 0.404E-02 0.17 1.0 T 3 -134.3821865 -0.151446E-04 0.260E-02 0.17 1.0 T 4 -134.3821742 0.122520E-04 0.412E-02 0.17 1.0 T 5 -134.3821886 -0.143521E-04 0.968E-03 0.17 1.1 T 6 -134.3821909 -0.228749E-05 0.672E-03 0.17 1.5 T 7 -134.3821915 -0.678713E-06 0.173E-03 0.17 6.0 T 8 -134.3821916 -0.355316E-07 0.991E-04 0.17 10.4 T 9 -134.3821916 0.126701E-08 0.103E-03 0.17 10.0 T 10 -134.3821916 -0.134502E-07 0.622E-04 0.17 16.6 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.037 sec * total energy : -132.5800953 Eh change -0.5828852E-04 Eh gradient norm : 0.0041776 Eh/α predicted -0.4687657E-04 ( -19.58%) displ. norm : 0.1860540 α lambda -0.6746220E-04 maximum displ.: 0.0977353 α in ANC's #1, #2, #8, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -134.3827940 -0.134383E+03 0.327E-02 0.16 0.0 T 2 -134.3826898 0.104170E-03 0.107E-01 0.18 1.0 T 3 -134.3827982 -0.108392E-03 0.216E-02 0.17 1.0 T 4 -134.3828008 -0.259332E-05 0.159E-02 0.17 1.0 T 5 -134.3827964 0.440753E-05 0.165E-02 0.16 1.0 T 6 -134.3828027 -0.630752E-05 0.174E-03 0.17 5.9 T 7 -134.3828027 -0.600864E-07 0.108E-03 0.17 9.6 T 8 -134.3828028 -0.153949E-07 0.354E-04 0.17 29.2 T 9 -134.3828028 0.103086E-09 0.212E-04 0.17 48.5 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.038 sec * total energy : -132.5801455 Eh change -0.5029552E-04 Eh gradient norm : 0.0027173 Eh/α predicted -0.3490251E-04 ( -30.61%) displ. norm : 0.1893839 α lambda -0.7125461E-04 maximum displ.: 0.0928509 α in ANC's #1, #2, #18, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -134.3834024 -0.134383E+03 0.691E-02 0.16 0.0 T 2 -134.3824422 0.960186E-03 0.322E-01 0.21 1.0 T 3 -134.3834415 -0.999346E-03 0.290E-02 0.17 1.0 T 4 -134.3834527 -0.111584E-04 0.194E-02 0.16 1.0 T 5 -134.3834446 0.811588E-05 0.258E-02 0.16 1.0 T 6 -134.3834572 -0.126073E-04 0.269E-03 0.17 3.8 T 7 -134.3834573 -0.147624E-06 0.280E-03 0.16 3.7 T 8 -134.3834574 -0.116155E-06 0.194E-03 0.17 5.3 T 9 -134.3834575 -0.514263E-07 0.822E-04 0.16 12.5 T 10 -134.3834575 -0.111538E-07 0.195E-04 0.16 53.0 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.037 sec * total energy : -132.5801980 Eh change -0.5245240E-04 Eh gradient norm : 0.0023360 Eh/α predicted -0.3690755E-04 ( -29.64%) displ. norm : 0.1779348 α lambda -0.5483188E-04 maximum displ.: 0.0903808 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -134.3833599 -0.134383E+03 0.761E-02 0.15 0.0 T 2 -134.3819023 0.145762E-02 0.385E-01 0.21 1.0 T 3 -134.3833962 -0.149393E-02 0.480E-02 0.17 1.0 T 4 -134.3834105 -0.142452E-04 0.366E-02 0.16 1.0 T 5 -134.3834366 -0.261581E-04 0.121E-02 0.16 1.0 T 6 -134.3834373 -0.676344E-06 0.434E-03 0.16 2.4 T 7 -134.3834373 -0.586054E-07 0.376E-03 0.16 2.7 T 8 -134.3834376 -0.219601E-06 0.554E-04 0.16 18.6 T 9 -134.3834376 0.105542E-07 0.703E-04 0.16 14.7 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.036 sec * total energy : -132.5802396 Eh change -0.4161815E-04 Eh gradient norm : 0.0019510 Eh/α predicted -0.2828542E-04 ( -32.04%) displ. norm : 0.2539734 α lambda -0.4736487E-04 maximum displ.: 0.1340033 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -134.3825909 -0.134383E+03 0.106E-01 0.15 0.0 T 2 -134.3800841 0.250682E-02 0.513E-01 0.23 1.0 T 3 -134.3826576 -0.257350E-02 0.655E-02 0.17 1.0 T 4 -134.3826579 -0.287942E-06 0.603E-02 0.15 1.0 T 5 -134.3827272 -0.693299E-04 0.138E-02 0.16 1.0 T 6 -134.3827270 0.144931E-06 0.117E-02 0.16 1.0 T 7 -134.3827281 -0.104655E-05 0.890E-03 0.16 1.2 T 8 -134.3827293 -0.125072E-05 0.199E-03 0.16 5.2 T 9 -134.3827294 -0.251746E-07 0.116E-03 0.16 8.9 T 10 -134.3827294 -0.231969E-07 0.682E-04 0.16 15.1 T 11 -134.3827294 -0.861320E-08 0.350E-04 0.16 29.4 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.036 sec * total energy : -132.5802899 Eh change -0.5027604E-04 Eh gradient norm : 0.0024377 Eh/α predicted -0.2436189E-04 ( -51.54%) displ. norm : 0.1317700 α lambda -0.3809680E-04 maximum displ.: 0.0755592 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -134.3826083 -0.134383E+03 0.257E-02 0.16 0.0 T 2 -134.3824403 0.168034E-03 0.123E-01 0.17 1.0 T 3 -134.3826138 -0.173535E-03 0.109E-02 0.16 1.0 T 4 -134.3826118 0.197839E-05 0.151E-02 0.16 1.0 T 5 -134.3826143 -0.243263E-05 0.414E-03 0.16 2.5 T 6 -134.3826145 -0.272731E-06 0.125E-03 0.16 8.2 T 7 -134.3826145 -0.767199E-08 0.102E-03 0.16 10.1 T 8 -134.3826145 -0.174773E-07 0.229E-04 0.16 45.1 T 9 -134.3826146 -0.282682E-09 0.226E-04 0.16 45.7 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.036 sec * total energy : -132.5803240 Eh change -0.3414029E-04 Eh gradient norm : 0.0019630 Eh/α predicted -0.1938038E-04 ( -43.23%) displ. norm : 0.3814565 α lambda -0.7735880E-04 maximum displ.: 0.2166853 α in ANC's #1, #2, #5, ... * RMSD in coord.: 0.3760220 α energy gain -0.2033709E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9391386075820438E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010007 0.010064 0.010069 0.010181 0.010248 0.010400 0.010429 0.010590 0.010668 0.010894 0.010937 Highest eigenvalues 1.946453 1.957191 1.966377 2.022689 2.028610 2.029345 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -134.3823096 -0.134382E+03 0.468E-02 0.16 0.0 T 2 -134.3822860 0.235978E-04 0.567E-02 0.16 1.0 T 3 -134.3822688 0.171344E-04 0.659E-02 0.15 1.0 T 4 -134.3822802 -0.113418E-04 0.611E-02 0.16 1.0 T 5 -134.3823029 -0.227557E-04 0.227E-02 0.16 1.0 T 6 -134.3823158 -0.129234E-04 0.162E-03 0.16 6.4 T 7 -134.3823159 -0.647592E-07 0.150E-03 0.16 6.9 T 8 -134.3823159 -0.142827E-07 0.136E-03 0.16 7.6 T 9 -134.3823160 -0.304894E-07 0.438E-04 0.16 23.5 T 10 -134.3823160 -0.128301E-08 0.288E-04 0.16 35.9 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.036 sec * total energy : -132.5804065 Eh change -0.8243640E-04 Eh gradient norm : 0.0020638 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0380789 α lambda -0.2535405E-04 maximum displ.: 0.0172592 α in ANC's #1, #20, #17, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -134.3831958 -0.134383E+03 0.238E-02 0.16 0.0 T 2 -134.3829279 0.267892E-03 0.152E-01 0.14 1.0 T 3 -134.3832025 -0.274628E-03 0.801E-03 0.16 1.3 T 4 -134.3832032 -0.609206E-06 0.512E-03 0.16 2.0 T 5 -134.3832031 0.735890E-07 0.424E-03 0.16 2.4 T 6 -134.3832033 -0.223727E-06 0.210E-03 0.16 4.9 T 7 -134.3832034 -0.691677E-07 0.796E-04 0.16 13.0 T 8 -134.3832034 -0.842184E-08 0.194E-04 0.16 53.1 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.036 sec * total energy : -132.5804274 Eh change -0.2089427E-04 Eh gradient norm : 0.0011717 Eh/α predicted -0.1270062E-04 ( -39.21%) displ. norm : 0.2217362 α lambda -0.7218013E-04 maximum displ.: 0.1006704 α in ANC's #20, #1, #17, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -134.3856568 -0.134386E+03 0.132E-01 0.18 0.0 T 2 -134.3702474 0.154094E-01 0.108E+00 0.08 1.0 T 3 -134.3859138 -0.156664E-01 0.381E-02 0.16 1.0 T 4 -134.3859297 -0.159125E-04 0.278E-02 0.16 1.0 T 5 -134.3859353 -0.560124E-05 0.130E-02 0.16 1.0 T 6 -134.3859366 -0.132169E-05 0.768E-03 0.16 1.3 T 7 -134.3859378 -0.118633E-05 0.368E-03 0.16 2.8 T 8 -134.3859380 -0.234065E-06 0.109E-03 0.16 9.5 T 9 -134.3859381 -0.235052E-07 0.617E-04 0.16 16.7 T 10 -134.3859381 0.348706E-09 0.607E-04 0.16 17.0 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.036 sec * total energy : -132.5804280 Eh change -0.6455701E-06 Eh gradient norm : 0.0041969 Eh/α predicted -0.3687878E-04 (5612.59%) displ. norm : 0.0418195 α lambda -0.7210960E-04 maximum displ.: 0.0185935 α in ANC's #1, #45, #9, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -134.3847627 -0.134385E+03 0.156E-02 0.16 0.0 T 2 -134.3847420 0.207635E-04 0.406E-02 0.17 1.0 T 3 -134.3847623 -0.203236E-04 0.203E-02 0.16 1.0 T 4 -134.3847647 -0.240666E-05 0.681E-03 0.16 1.5 T 5 -134.3847642 0.523514E-06 0.690E-03 0.16 1.5 T 6 -134.3847648 -0.602971E-06 0.241E-03 0.16 4.3 T 7 -134.3847648 -0.521914E-07 0.100E-03 0.16 10.3 T 8 -134.3847648 -0.117400E-07 0.543E-04 0.16 19.0 T 9 -134.3847648 -0.382900E-08 0.253E-04 0.16 40.8 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.036 sec * total energy : -132.5804710 Eh change -0.4303623E-04 Eh gradient norm : 0.0025978 Eh/α predicted -0.3612229E-04 ( -16.07%) displ. norm : 0.0360552 α lambda -0.2758521E-04 maximum displ.: 0.0164737 α in ANC's #41, #20, #17, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -134.3835431 -0.134384E+03 0.204E-02 0.16 0.0 T 2 -134.3833973 0.145738E-03 0.114E-01 0.17 1.0 T 3 -134.3835467 -0.149383E-03 0.120E-02 0.16 1.0 T 4 -134.3835486 -0.189630E-05 0.586E-03 0.16 1.8 T 5 -134.3835485 0.493906E-07 0.535E-03 0.16 1.9 T 6 -134.3835490 -0.427255E-06 0.871E-04 0.16 11.8 T 7 -134.3835490 -0.733459E-08 0.105E-03 0.16 9.9 T 8 -134.3835490 -0.167341E-07 0.234E-04 0.16 44.2 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.036 sec * total energy : -132.5804897 Eh change -0.1862212E-04 Eh gradient norm : 0.0008909 Eh/α predicted -0.1381430E-04 ( -25.82%) displ. norm : 0.0796796 α lambda -0.1621936E-04 maximum displ.: 0.0506818 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -134.3826575 -0.134383E+03 0.153E-02 0.16 0.0 T 2 -134.3826030 0.544260E-04 0.682E-02 0.15 1.0 T 3 -134.3826590 -0.559741E-04 0.922E-03 0.16 1.1 T 4 -134.3826593 -0.323960E-06 0.872E-03 0.16 1.2 T 5 -134.3826573 0.201498E-05 0.113E-02 0.16 1.0 T 6 -134.3826599 -0.258577E-05 0.754E-04 0.16 13.7 T 7 -134.3826599 -0.408372E-08 0.318E-04 0.16 32.5 T 8 -134.3826599 0.186273E-08 0.311E-04 0.16 33.2 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.036 sec * total energy : -132.5805074 Eh change -0.1774572E-04 Eh gradient norm : 0.0010994 Eh/α predicted -0.8134160E-05 ( -54.16%) displ. norm : 0.1325926 α lambda -0.1851952E-04 maximum displ.: 0.0825529 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -134.3826281 -0.134383E+03 0.406E-02 0.17 0.0 T 2 -134.3817648 0.863300E-03 0.268E-01 0.14 1.0 T 3 -134.3826436 -0.878824E-03 0.236E-02 0.16 1.0 T 4 -134.3826405 0.311854E-05 0.261E-02 0.17 1.0 T 5 -134.3826486 -0.808630E-05 0.160E-02 0.16 1.0 T 6 -134.3826530 -0.440569E-05 0.268E-03 0.16 3.9 T 7 -134.3826531 -0.111084E-06 0.200E-03 0.16 5.2 T 8 -134.3826532 -0.591485E-07 0.409E-04 0.16 25.2 T 9 -134.3826532 0.260724E-08 0.613E-04 0.16 16.8 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.036 sec * total energy : -132.5805317 Eh change -0.2425277E-04 Eh gradient norm : 0.0013281 Eh/α predicted -0.9332558E-05 ( -61.52%) displ. norm : 0.2178789 α lambda -0.2677188E-04 maximum displ.: 0.1341755 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -134.3829552 -0.134383E+03 0.620E-02 0.17 0.0 T 2 -134.3808883 0.206686E-02 0.412E-01 0.12 1.0 T 3 -134.3829955 -0.210718E-02 0.308E-02 0.16 1.0 T 4 -134.3829659 0.296009E-04 0.469E-02 0.17 1.0 T 5 -134.3830046 -0.387269E-04 0.180E-02 0.17 1.0 T 6 -134.3830098 -0.519819E-05 0.392E-03 0.16 2.6 T 7 -134.3830100 -0.130822E-06 0.322E-03 0.16 3.2 T 8 -134.3830101 -0.179634E-06 0.495E-04 0.16 20.8 T 9 -134.3830101 0.273130E-08 0.766E-04 0.16 13.5 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.036 sec * total energy : -132.5805650 Eh change -0.3333663E-04 Eh gradient norm : 0.0009411 Eh/α predicted -0.1367078E-04 ( -58.99%) displ. norm : 0.2326090 α lambda -0.2329163E-04 maximum displ.: 0.1466907 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -134.3832865 -0.134383E+03 0.498E-02 0.17 0.0 T 2 -134.3823541 0.932350E-03 0.281E-01 0.14 1.0 T 3 -134.3833073 -0.953155E-03 0.250E-02 0.16 1.0 T 4 -134.3832527 0.545461E-04 0.556E-02 0.17 1.0 T 5 -134.3833087 -0.559331E-04 0.192E-02 0.17 1.0 T 6 -134.3833148 -0.615214E-05 0.312E-03 0.16 3.3 T 7 -134.3833151 -0.232085E-06 0.198E-03 0.16 5.2 T 8 -134.3833151 -0.575518E-07 0.380E-04 0.17 27.1 T 9 -134.3833151 0.490977E-08 0.722E-04 0.17 14.3 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.036 sec * total energy : -132.5805950 Eh change -0.2998087E-04 Eh gradient norm : 0.0007080 Eh/α predicted -0.1192651E-04 ( -60.22%) displ. norm : 0.2275582 α lambda -0.2231829E-04 maximum displ.: 0.1451499 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -134.3835416 -0.134384E+03 0.342E-02 0.17 0.0 T 2 -134.3833798 0.161874E-03 0.117E-01 0.15 1.0 T 3 -134.3835471 -0.167330E-03 0.175E-02 0.16 1.0 T 4 -134.3835056 0.415029E-04 0.471E-02 0.17 1.0 T 5 -134.3835433 -0.377099E-04 0.157E-02 0.17 1.0 T 6 -134.3835479 -0.459884E-05 0.126E-03 0.17 8.2 T 7 -134.3835480 -0.518183E-07 0.997E-04 0.17 10.3 T 8 -134.3835480 -0.114262E-07 0.331E-04 0.17 31.1 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.036 sec * total energy : -132.5806254 Eh change -0.3045824E-04 Eh gradient norm : 0.0007099 Eh/α predicted -0.1141670E-04 ( -62.52%) displ. norm : 0.2753294 α lambda -0.2950663E-04 maximum displ.: 0.1750973 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -134.3836381 -0.134384E+03 0.368E-02 0.17 0.0 T 2 -134.3836344 0.370487E-05 0.322E-02 0.17 1.0 T 3 -134.3836079 0.264603E-04 0.592E-02 0.16 1.0 T 4 -134.3836206 -0.127045E-04 0.437E-02 0.17 1.0 T 5 -134.3836386 -0.179092E-04 0.426E-03 0.17 2.4 T 6 -134.3836389 -0.293365E-06 0.162E-03 0.17 6.4 T 7 -134.3836389 -0.323386E-07 0.652E-04 0.17 15.8 T 8 -134.3836389 -0.145334E-08 0.494E-04 0.17 20.9 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.036 sec * total energy : -132.5806660 Eh change -0.4053237E-04 Eh gradient norm : 0.0008103 Eh/α predicted -0.1525277E-04 ( -62.37%) displ. norm : 0.3870420 α lambda -0.4166870E-04 maximum displ.: 0.2453939 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -134.3833419 -0.134383E+03 0.590E-02 0.16 0.0 T 2 -134.3830972 0.244675E-03 0.165E-01 0.18 1.0 T 3 -134.3833479 -0.250674E-03 0.361E-02 0.16 1.0 T 4 -134.3833456 0.223298E-05 0.413E-02 0.16 1.0 T 5 -134.3833505 -0.487526E-05 0.126E-02 0.16 1.0 T 6 -134.3833533 -0.275737E-05 0.230E-03 0.16 4.5 T 7 -134.3833533 -0.362163E-07 0.173E-03 0.16 6.0 T 8 -134.3833533 -0.289859E-07 0.993E-04 0.16 10.4 T 9 -134.3833534 -0.165367E-07 0.309E-04 0.16 33.4 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.036 sec * total energy : -132.5807197 Eh change -0.5373538E-04 Eh gradient norm : 0.0008527 Eh/α predicted -0.2222490E-04 ( -58.64%) displ. norm : 0.4382997 α lambda -0.4088327E-04 maximum displ.: 0.2799968 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -134.3829745 -0.134383E+03 0.668E-02 0.16 0.0 T 2 -134.3825246 0.449929E-03 0.214E-01 0.19 1.0 T 3 -134.3829941 -0.469457E-03 0.335E-02 0.16 1.0 T 4 -134.3829634 0.307204E-04 0.522E-02 0.16 1.0 T 5 -134.3829940 -0.306312E-04 0.127E-02 0.16 1.0 T 6 -134.3829964 -0.236630E-05 0.215E-03 0.16 4.8 T 7 -134.3829964 -0.499333E-07 0.766E-04 0.16 13.5 T 8 -134.3829964 0.877077E-08 0.103E-03 0.16 10.0 T 9 -134.3829964 -0.112784E-07 0.580E-04 0.16 17.8 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.036 sec * total energy : -132.5807697 Eh change -0.4994586E-04 Eh gradient norm : 0.0008416 Eh/α predicted -0.2219028E-04 ( -55.57%) displ. norm : 0.3795265 α lambda -0.2862120E-04 maximum displ.: 0.2461637 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -134.3830545 -0.134383E+03 0.592E-02 0.16 0.0 T 2 -134.3826258 0.428682E-03 0.212E-01 0.19 1.0 T 3 -134.3830723 -0.446514E-03 0.272E-02 0.16 1.0 T 4 -134.3830613 0.110128E-04 0.384E-02 0.16 1.0 T 5 -134.3830686 -0.726658E-05 0.178E-02 0.16 1.0 T 6 -134.3830744 -0.580256E-05 0.215E-03 0.16 4.8 T 7 -134.3830745 -0.971610E-07 0.861E-04 0.16 12.0 T 8 -134.3830745 -0.270677E-08 0.627E-04 0.16 16.4 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.036 sec * total energy : -132.5808046 Eh change -0.3496460E-04 Eh gradient norm : 0.0006396 Eh/α predicted -0.1523008E-04 ( -56.44%) displ. norm : 0.2836982 α lambda -0.1855613E-04 maximum displ.: 0.1871884 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -134.3832844 -0.134383E+03 0.336E-02 0.16 0.0 T 2 -134.3832284 0.560523E-04 0.782E-02 0.17 1.0 T 3 -134.3832801 -0.517849E-04 0.306E-02 0.16 1.0 T 4 -134.3832813 -0.117198E-05 0.272E-02 0.16 1.0 T 5 -134.3832869 -0.555542E-05 0.559E-03 0.16 1.8 T 6 -134.3832876 -0.727569E-06 0.213E-03 0.16 4.8 T 7 -134.3832876 -0.442137E-07 0.158E-03 0.16 6.5 T 8 -134.3832877 -0.420506E-07 0.353E-04 0.16 29.3 T 9 -134.3832877 0.138610E-08 0.434E-04 0.16 23.8 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.036 sec * total energy : -132.5808292 Eh change -0.2454757E-04 Eh gradient norm : 0.0005039 Eh/α predicted -0.9612649E-05 ( -60.84%) displ. norm : 0.2527199 α lambda -0.1749005E-04 maximum displ.: 0.1685376 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -134.3835721 -0.134384E+03 0.242E-02 0.16 0.0 T 2 -134.3835710 0.114970E-05 0.196E-02 0.16 1.0 T 3 -134.3835708 0.158629E-06 0.202E-02 0.16 1.0 T 4 -134.3835668 0.402171E-05 0.233E-02 0.16 1.0 T 5 -134.3835726 -0.583002E-05 0.438E-03 0.16 2.4 T 6 -134.3835729 -0.238214E-06 0.266E-03 0.16 3.9 T 7 -134.3835730 -0.102675E-06 0.101E-03 0.16 10.2 T 8 -134.3835730 -0.117088E-07 0.542E-04 0.16 19.0 T 9 -134.3835730 -0.502041E-09 0.508E-04 0.16 20.3 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.036 sec * total energy : -132.5808530 Eh change -0.2382824E-04 Eh gradient norm : 0.0004701 Eh/α predicted -0.8994759E-05 ( -62.25%) displ. norm : 0.2872922 α lambda -0.2053952E-04 maximum displ.: 0.1917695 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -134.3835860 -0.134384E+03 0.260E-02 0.16 0.0 T 2 -134.3835219 0.640531E-04 0.729E-02 0.15 1.0 T 3 -134.3835881 -0.661632E-04 0.165E-02 0.16 1.0 T 4 -134.3835785 0.957493E-05 0.268E-02 0.16 1.0 T 5 -134.3835865 -0.798873E-05 0.120E-02 0.16 1.0 T 6 -134.3835887 -0.221289E-05 0.225E-03 0.16 4.6 T 7 -134.3835888 -0.580429E-07 0.939E-04 0.16 11.0 T 8 -134.3835888 -0.124443E-07 0.359E-04 0.16 28.7 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.036 sec * total energy : -132.5808800 Eh change -0.2701636E-04 Eh gradient norm : 0.0005232 Eh/α predicted -0.1064872E-04 ( -60.58%) displ. norm : 0.3217026 α lambda -0.2105545E-04 maximum displ.: 0.2152314 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -134.3835528 -0.134384E+03 0.309E-02 0.16 0.0 T 2 -134.3833387 0.214039E-03 0.136E-01 0.14 1.0 T 3 -134.3835583 -0.219609E-03 0.163E-02 0.16 1.0 T 4 -134.3835495 0.880168E-05 0.293E-02 0.16 1.0 T 5 -134.3835538 -0.428959E-05 0.198E-02 0.16 1.0 T 6 -134.3835598 -0.595945E-05 0.223E-03 0.16 4.6 T 7 -134.3835598 -0.409227E-07 0.127E-03 0.16 8.2 T 8 -134.3835598 -0.233278E-07 0.344E-04 0.16 30.0 T 9 -134.3835598 0.353586E-08 0.573E-04 0.16 18.0 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.035 sec * total energy : -132.5809067 Eh change -0.2671615E-04 Eh gradient norm : 0.0006153 Eh/α predicted -0.1101462E-04 ( -58.77%) displ. norm : 0.3160447 α lambda -0.1733674E-04 maximum displ.: 0.2123159 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -134.3836906 -0.134384E+03 0.288E-02 0.16 0.0 T 2 -134.3835065 0.184028E-03 0.125E-01 0.14 1.0 T 3 -134.3836954 -0.188846E-03 0.152E-02 0.16 1.0 T 4 -134.3836857 0.964072E-05 0.283E-02 0.16 1.0 T 5 -134.3836925 -0.673554E-05 0.163E-02 0.16 1.0 T 6 -134.3836968 -0.430984E-05 0.107E-03 0.16 9.6 T 7 -134.3836968 -0.182473E-07 0.783E-04 0.16 13.2 T 8 -134.3836968 -0.377997E-08 0.414E-04 0.16 24.9 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.036 sec * total energy : -132.5809285 Eh change -0.2179800E-04 Eh gradient norm : 0.0006412 Eh/α predicted -0.9055979E-05 ( -58.46%) displ. norm : 0.2753804 α lambda -0.1368302E-04 maximum displ.: 0.1859905 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -134.3837058 -0.134384E+03 0.253E-02 0.16 0.0 T 2 -134.3835508 0.154948E-03 0.115E-01 0.14 1.0 T 3 -134.3837094 -0.158588E-03 0.140E-02 0.16 1.0 T 4 -134.3837014 0.795830E-05 0.256E-02 0.16 1.0 T 5 -134.3837072 -0.578245E-05 0.151E-02 0.16 1.0 T 6 -134.3837109 -0.370446E-05 0.911E-04 0.16 11.3 T 7 -134.3837110 -0.305151E-07 0.542E-04 0.16 19.0 T 8 -134.3837110 -0.238467E-08 0.325E-04 0.16 31.8 T SCC iter. ... 0 min, 0.061 sec gradient ... 0 min, 0.036 sec * total energy : -132.5809463 Eh change -0.1777838E-04 Eh gradient norm : 0.0005670 Eh/α predicted -0.7074646E-05 ( -60.21%) displ. norm : 0.2717046 α lambda -0.1399403E-04 maximum displ.: 0.1834657 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -134.3838401 -0.134384E+03 0.230E-02 0.16 0.0 T 2 -134.3837702 0.699603E-04 0.793E-02 0.15 1.0 T 3 -134.3838425 -0.723494E-04 0.121E-02 0.16 1.0 T 4 -134.3838357 0.678683E-05 0.223E-02 0.16 1.0 T 5 -134.3838397 -0.399954E-05 0.137E-02 0.16 1.0 T 6 -134.3838430 -0.330356E-05 0.189E-03 0.16 5.5 T 7 -134.3838431 -0.427679E-07 0.778E-04 0.16 13.3 T 8 -134.3838431 -0.657505E-08 0.362E-04 0.16 28.5 T SCC iter. ... 0 min, 0.061 sec gradient ... 0 min, 0.036 sec * total energy : -132.5809652 Eh change -0.1892006E-04 Eh gradient norm : 0.0004140 Eh/α predicted -0.7228028E-05 ( -61.80%) displ. norm : 0.3508764 α lambda -0.1880885E-04 maximum displ.: 0.2357343 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -134.3838242 -0.134384E+03 0.290E-02 0.16 0.0 T 2 -134.3837790 0.452610E-04 0.643E-02 0.15 1.0 T 3 -134.3838235 -0.445586E-04 0.233E-02 0.16 1.0 T 4 -134.3838131 0.104171E-04 0.262E-02 0.16 1.0 T 5 -134.3838247 -0.116167E-04 0.103E-02 0.16 1.0 T 6 -134.3838267 -0.198492E-05 0.203E-03 0.16 5.1 T 7 -134.3838267 -0.469920E-07 0.775E-04 0.16 13.3 T 8 -134.3838267 0.354359E-08 0.805E-04 0.16 12.8 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.036 sec * total energy : -132.5809905 Eh change -0.2527610E-04 Eh gradient norm : 0.0003710 Eh/α predicted -0.9920684E-05 ( -60.75%) displ. norm : 0.4916587 α lambda -0.2502340E-04 maximum displ.: 0.3289160 α in ANC's #1, #2, #3, ... * RMSD in coord.: 0.5352782 α energy gain -0.6664679E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9360295495796135E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010004 0.010059 0.010072 0.010179 0.010247 0.010402 0.010425 0.010548 0.010684 0.010879 0.010905 Highest eigenvalues 1.948086 1.959623 1.968206 2.023550 2.028743 2.029642 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -134.3834422 -0.134383E+03 0.408E-02 0.16 0.0 T 2 -134.3834028 0.394252E-04 0.624E-02 0.15 1.0 T 3 -134.3834240 -0.211387E-04 0.502E-02 0.16 1.0 T 4 -134.3834215 0.243646E-05 0.338E-02 0.16 1.0 T 5 -134.3834420 -0.204475E-04 0.135E-02 0.16 1.0 T 6 -134.3834451 -0.311426E-05 0.278E-03 0.16 3.7 T 7 -134.3834452 -0.805689E-07 0.143E-03 0.16 7.2 T 8 -134.3834452 -0.203586E-07 0.773E-04 0.16 13.3 T 9 -134.3834452 -0.478403E-08 0.351E-04 0.16 29.4 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.036 sec * total energy : -132.5810221 Eh change -0.3158260E-04 Eh gradient norm : 0.0006197 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0243345 α lambda -0.3998760E-05 maximum displ.: 0.0122510 α in ANC's #8, #2, #3, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -134.3841023 -0.134384E+03 0.485E-03 0.16 0.0 T 2 -134.3840991 0.320743E-05 0.174E-02 0.16 1.0 T 3 -134.3841024 -0.332316E-05 0.306E-03 0.16 3.4 T 4 -134.3841024 0.865518E-08 0.279E-03 0.16 3.7 T 5 -134.3841025 -0.759876E-07 0.999E-04 0.16 10.3 T 6 -134.3841025 -0.277603E-07 0.409E-04 0.16 25.2 T SCC iter. ... 0 min, 0.046 sec gradient ... 0 min, 0.036 sec * total energy : -132.5810270 Eh change -0.4936527E-05 Eh gradient norm : 0.0003295 Eh/α predicted -0.2005851E-05 ( -59.37%) displ. norm : 0.0880453 α lambda -0.1016148E-04 maximum displ.: 0.0432627 α in ANC's #8, #2, #3, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 44 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0210401 Eh -13.2028 kcal/mol total RMSD : 0.8272125 a0 0.4377 Å total power (kW/mol): -1.2554708 (step) -9.5938 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 5.758 sec optimizer setup ... 0 min, 0.001 sec ( 0.018%) model hessian ... 0 min, 0.284 sec ( 4.933%) ANC generation ... 0 min, 0.019 sec ( 0.329%) coordinate transformation ... 0 min, 0.003 sec ( 0.053%) single point calculation ... 0 min, 5.353 sec ( 92.959%) optimization log ... 0 min, 0.038 sec ( 0.660%) hessian update ... 0 min, 0.002 sec ( 0.037%) rational function ... 0 min, 0.010 sec ( 0.166%) ================ final structure: ================ 94 xtb: 6.5.1 (b24c23e) N -3.73347850270064 -3.77180031716356 1.83407842305447 C -3.03587410659337 -4.65461569846912 0.92345861313603 C -2.50259320570204 -5.85469245543195 1.70540667112458 N -3.43502773383544 -6.18447071267323 2.77642463581229 C -4.65052378440126 -6.79975822787794 2.24888713103294 C -5.77531195260605 -6.58356282685079 3.25831306619694 N -5.60679638998378 -5.26661173553143 3.83892396231880 Mo -3.94785504237209 -4.22063267244210 3.74431145778995 N -2.62761809865591 -4.96355415356832 5.00846434302137 C -1.93943885540630 -6.19871489751175 4.70835488046773 C -2.80995732001863 -7.04062653622641 3.77794547064439 H -1.75027866191790 -6.78843074740672 5.61433183330549 H -0.95793205136572 -6.00364012309141 4.23668087058898 H -3.59805251454688 -7.49761728425118 4.38056136472281 H -2.22039949572942 -7.84379534982294 3.30838381629239 H -6.73767585592931 -6.67885521247835 2.73868176634210 H -5.74969866813450 -7.36615164519741 4.03677592859274 H -4.91920209563143 -6.28667612309119 1.32223248633246 H -4.49786939742795 -7.86766710666188 2.03021552424029 H -2.18831042008219 -4.15206130971066 0.43685016171794 H -3.71006814521792 -4.99580064051377 0.11761654326817 H -1.54910285182938 -5.57389743863764 2.16025570329341 H -2.33443912902991 -6.71574202279741 1.03863722255591 C -4.20333249810989 -2.33712413098644 -0.17180575477536 C -3.92466787556627 -2.42891114163014 1.33426603612763 C -2.73986326192304 -1.48041593033189 1.72972650212996 C -1.38274653176989 -2.02191912362961 1.43368169068387 C -0.75291787164330 -2.85568055449818 2.36011669641813 C 0.49333959832816 -3.38645922987789 2.10312806302569 C 1.15581376580791 -3.10351372864826 0.90425852550017 C 2.50565563916772 -3.65984202725000 0.63459700530191 Cl 3.79469242103155 -2.53221986885895 1.28132169212207 C 0.54297798984200 -2.24478180155326 -0.00625060198720 C -0.70222672018287 -1.70995001877849 0.25426290931809 C -7.79040917160350 -5.55557918641344 5.05970667043897 C -6.84010446061848 -4.64428531481862 4.27261075817146 C -7.57158032871079 -4.00971104976434 3.05537191784019 C -8.65249698382240 -3.06902258254820 3.48385020880211 C -9.99540339723867 -3.42066788170475 3.40105611844777 C -10.98314087194090 -2.55559009687330 3.83192321249967 C -10.65308534479182 -1.31109049609601 4.35873645477488 C -11.71678126381206 -0.38966358815074 4.84955169012335 Cl -12.09129509650803 -0.75206875841540 6.58907510387135 C -9.30916329588089 -0.95772136253113 4.44751967782267 C -8.32534496630206 -1.82306569937140 4.01209183625457 C -0.79938274412522 -4.55827785684814 6.69383047900953 C -2.25329499382305 -4.33376717657157 6.25719977570097 C -3.24140831005584 -4.69868186175952 7.41424837918005 C -3.36635493251833 -6.16829822271202 7.63956156744585 C -2.55093274227606 -6.85116164455215 8.53948021923323 C -2.65034459677870 -8.22098080524365 8.68515564806230 C -3.58121511642260 -8.94908398264474 7.94640134397909 C -3.66458774668981 -10.42830742639531 8.07090530313043 Cl -2.63459008566181 -11.21411746813547 6.78828986880632 C -4.41104987430378 -8.26539738915574 7.05848589197201 C -4.30487795526039 -6.89796227542094 6.91044876348676 H -5.00680079597032 -3.01653211404385 -0.44993383964698 H -4.51631971734350 -1.32490268599524 -0.41684665830768 H -3.31963901717235 -2.57419897872569 -0.75799809857599 H -4.80635544326763 -2.02647381738967 1.85481736914055 H -2.89032408729374 -0.52554091451253 1.22340316116414 H -2.82832122089910 -1.33601096907944 2.81035928823100 H -1.27212225945148 -3.08292133390532 3.29001376759150 H 0.97562532646347 -4.02243923842540 2.83250715641660 H 2.71800586026018 -3.74775001228707 -0.42899247323922 H 2.67933351714654 -4.60543201791006 1.14447068170185 H 1.05471549276667 -1.99558678263564 -0.92531187471138 H -1.15733641925710 -1.04112712811925 -0.46230601349887 H -8.60962408047567 -4.95963757727655 5.45478898122476 H -8.21034811713420 -6.33937589803603 4.43395465877554 H -7.26860836542624 -6.01659006216491 5.89540158522826 H -6.54259660773868 -3.81934983094253 4.93396806495643 H -6.80381926965580 -3.46914016232633 2.48735252898106 H -7.99061501955304 -4.79810712803101 2.42727029946409 H -10.27202803541768 -4.38235932807726 2.99337102217782 H -12.02178220330824 -2.84517276638549 3.76105653510983 H -11.40380675557875 0.65267920635504 4.82849804668806 H -12.65668506258446 -0.52077076452287 4.31614314078836 H -9.03832178853787 0.00393327411762 4.85939109376994 H -7.28447353400194 -1.53805264256190 4.07996515288056 H -0.57036842768223 -3.89235577461989 7.52258299373028 H -0.12218234155121 -4.32369525070811 5.87540337766476 H -0.62057597410807 -5.57998832779808 7.01746911927038 H -2.37886874643111 -3.25273657990033 6.10080371969932 H -4.21468681694594 -4.28814822020795 7.12646138809095 H -2.89683419376987 -4.19947731542484 8.32134390642221 H -1.83296423918793 -6.30287128663705 9.13243372971366 H -2.00391865395597 -8.73663067064591 9.38120601301358 H -4.67073886884563 -10.80700388588238 7.90002882432281 H -3.27120727713177 -10.79097600277627 9.01867374897266 H -5.14292584941504 -8.82141502980629 6.48867489996343 H -4.94617528822854 -6.36259482309182 6.22110782485283 N -4.04209376313525 -2.60907629120014 4.46189998774187 H -4.12951205290979 -1.69661494885165 4.90073836145440 Bond Distances (Angstroems) --------------------------- N1-C2=1.4475 N1-Mo8=1.9739 N1-C25=1.4456 C2-N1=1.4475 C2-C3=1.5284 C2-H20=1.0990 C2-H21=1.1047 C3-C2=1.5284 C3-N4=1.4578 C3-H22=1.0931 C3-H23=1.1019 N4-C3=1.4578 N4-C5=1.4609 N4-Mo8=2.2487 N4-C11=1.4583 C5-N4=1.4609 C5-C6=1.5267 C5-H18=1.0928 C5-H19=1.1007 C6-C5=1.5267 C6-N7=1.4491 C6-H16=1.0978 C6-H17=1.1041 N7-C6=1.4491 N7-Mo8=1.9634 N7-C36=1.4479 Mo8-N1=1.9739 Mo8-N4=2.2487 Mo8-N7=1.9634 Mo8-N9=1.9731 Mo8-N93=1.7666 N9-Mo8=1.9731 N9-C10=1.4454 N9-C47=1.4478 C10-N9=1.4454 C10-C11=1.5272 C10-H12=1.0974 C10-H13=1.1063 C11-N4=1.4583 C11-C10=1.5272 C11-H14=1.0923 C11-H15=1.1014 H12-C10=1.0974 H13-C10=1.1063 H14-C11=1.0923 H15-C11=1.1014 H16-C6=1.0978 H17-C6=1.1041 H18-C5=1.0928 H19-C5=1.1007 H20-C2=1.0990 H21-C2=1.1047 H22-C3=1.0931 H23-C3=1.1019 C24-C25=1.5344 C24-H57=1.0884 C24-H58=1.0875 C24-H59=1.0866 C25-N1=1.4456 C25-C24=1.5344 C25-C26=1.5684 C25-H60=1.1001 C26-C25=1.5684 C26-C27=1.4909 C26-H61=1.0912 C26-H62=1.0938 C27-C26=1.4909 C27-C28=1.3965 C27-C34=1.3969 C28-C27=1.3965 C28-C29=1.3787 C28-H63=1.0890 C29-C28=1.3787 C29-C30=1.3986 C29-H64=1.0812 C30-C29=1.3986 C30-C31=1.4847 C30-C33=1.3936 C31-C30=1.4847 C31-Cl32=1.8307 C31-H65=1.0881 C31-H66=1.0882 Cl32-C31=1.8307 C33-C30=1.3936 C33-C34=1.3800 C33-H67=1.0810 C34-C27=1.3969 C34-C33=1.3800 C34-H68=1.0807 C35-C36=1.5340 C35-H69=1.0874 C35-H70=1.0873 C35-H71=1.0877 C36-N7=1.4479 C36-C35=1.5340 C36-C37=1.5554 C36-H72=1.0984 C37-C36=1.5554 C37-C38=1.4956 C37-H73=1.0974 C37-H74=1.0916 C38-C37=1.4956 C38-C39=1.3906 C38-C45=1.3923 C39-C38=1.3906 C39-C40=1.3819 C39-H75=1.0805 C40-C39=1.3819 C40-C41=1.3911 C40-H76=1.0806 C41-C40=1.3911 C41-C42=1.4904 C41-C44=1.3924 C42-C41=1.4904 C42-Cl43=1.8159 C42-H77=1.0885 C42-H78=1.0886 Cl43-C42=1.8159 C44-C41=1.3924 C44-C45=1.3807 C44-H79=1.0806 C45-C38=1.3923 C45-C44=1.3807 C45-H80=1.0813 C46-C47=1.5346 C46-H81=1.0875 C46-H82=1.0879 C46-H83=1.0866 C47-N9=1.4478 C47-C46=1.5346 C47-C48=1.5647 C47-H84=1.0995 C48-C47=1.5647 C48-C49=1.4920 C48-H85=1.0948 C48-H86=1.0912 C49-C48=1.4920 C49-C50=1.3932 C49-C56=1.3946 C50-C49=1.3932 C50-C51=1.3811 C50-H87=1.0806 C51-C50=1.3811 C51-C52=1.3937 C51-H88=1.0809 C52-C51=1.3937 C52-C53=1.4868 C52-C55=1.3944 C53-C52=1.4868 C53-Cl54=1.8230 C53-H89=1.0886 C53-H90=1.0884 Cl54-C53=1.8230 C55-C52=1.3944 C55-C56=1.3795 C55-H91=1.0814 C56-C49=1.3946 C56-C55=1.3795 C56-H92=1.0831 H57-C24=1.0884 H58-C24=1.0875 H59-C24=1.0866 H60-C25=1.1001 H61-C26=1.0912 H62-C26=1.0938 H63-C28=1.0890 H64-C29=1.0812 H65-C31=1.0881 H66-C31=1.0882 H67-C33=1.0810 H68-C34=1.0807 H69-C35=1.0874 H70-C35=1.0873 H71-C35=1.0877 H72-C36=1.0984 H73-C37=1.0974 H74-C37=1.0916 H75-C39=1.0805 H76-C40=1.0806 H77-C42=1.0885 H78-C42=1.0886 H79-C44=1.0806 H80-C45=1.0813 H81-C46=1.0875 H82-C46=1.0879 H83-C46=1.0866 H84-C47=1.0995 H85-C48=1.0948 H86-C48=1.0912 H87-C50=1.0806 H88-C51=1.0809 H89-C53=1.0886 H90-C53=1.0884 H91-C55=1.0814 H92-C56=1.0831 N93-Mo8=1.7666 N93-H94=1.0163 H94-N93=1.0163 C H Rav=1.0906 sigma=0.0073 Rmin=1.0805 Rmax=1.1063 48 C C Rav=1.4492 sigma=0.0683 Rmin=1.3787 Rmax=1.5684 33 N H Rav=1.0163 sigma=0.0000 Rmin=1.0163 Rmax=1.0163 1 N C Rav=1.4512 sigma=0.0057 Rmin=1.4454 Rmax=1.4609 9 Cl C Rav=1.8232 sigma=0.0060 Rmin=1.8159 Rmax=1.8307 3 Mo N Rav=1.9851 sigma=0.1536 Rmin=1.7666 Rmax=2.2487 5 selected bond angles (degree) -------------------- Mo8-N1-C2=121.50 C25-N1-C2=114.38 C25-N1-Mo8=122.10 C3-C2-N1=108.98 H20-C2-N1=111.80 H20-C2-C3=108.45 H21-C2-N1=110.68 H21-C2-C3=110.10 H21-C2-H20=106.79 N4-C3-C2=109.29 H22-C3-C2=108.39 H22-C3-N4=108.08 H23-C3-C2=110.93 H23-C3-N4=111.43 H23-C3-H22=108.63 C5-N4-C3=111.23 Mo8-N4-C3=105.34 Mo8-N4-C5=109.48 C11-N4-C3=111.30 C11-N4-C5=110.94 C11-N4-Mo8=108.35 C6-C5-N4=108.34 H18-C5-N4=108.24 H18-C5-C6=108.24 H19-C5-N4=111.41 H19-C5-C6=111.77 H19-C5-H18=108.73 N7-C6-C5=107.93 H16-C6-C5=108.70 H16-C6-N7=111.74 H17-C6-C5=110.41 H17-C6-N7=111.04 H17-C6-H16=107.01 Mo8-N7-C6=124.27 C36-N7-C6=114.30 C36-N7-Mo8=120.34 N4-Mo8-N1= 75.95 N7-Mo8-N1=105.04 N7-Mo8-N4= 75.41 N9-Mo8-N1=129.27 N9-Mo8-N4= 78.13 N9-Mo8-N7=109.51 N93-Mo8-N1=101.04 N93-Mo8-N4=169.64 N93-Mo8-N7=114.92 N93-Mo8-N9= 96.83 C10-N9-Mo8=120.48 C47-N9-Mo8=124.18 C47-N9-C10=115.32 C11-C10-N9=109.04 H12-C10-N9=111.71 H12-C10-C11=107.76 H13-C10-N9=111.12 H13-C10-C11=110.07 H13-C10-H12=107.09 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=357.64 C3-C2-N1-C25=161.79 H20-C2-N1-Mo8=237.77 H20-C2-N1-C25= 41.93 H21-C2-N1-Mo8=118.85 H21-C2-N1-C25=283.01 N4-C3-C2-N1= 34.01 N4-C3-C2-H20=155.93 N4-C3-C2-H21=272.44 H22-C3-C2-N1=276.44 H22-C3-C2-H20= 38.36 H22-C3-C2-H21=154.87 H23-C3-C2-N1=157.26 H23-C3-C2-H20=279.18 H23-C3-C2-H21= 35.69 C5-N4-C3-C2= 72.54 C5-N4-C3-H22=190.31 C5-N4-C3-H23=309.59 Mo8-N4-C3-C2=314.01 Mo8-N4-C3-H22= 71.78 Mo8-N4-C3-H23=191.06 C11-N4-C3-C2=196.80 C11-N4-C3-H22=314.57 C11-N4-C3-H23= 73.85 C6-C5-N4-C3=203.57 C6-C5-N4-Mo8=319.57 C6-C5-N4-C11= 79.11 H18-C5-N4-C3=320.72 H18-C5-N4-Mo8= 76.73 H18-C5-N4-C11=196.26 H19-C5-N4-C3= 80.22 H19-C5-N4-Mo8=196.23 H19-C5-N4-C11=315.76 N7-C6-C5-N4= 37.02 N7-C6-C5-H18=279.86 N7-C6-C5-H19=160.14 H16-C6-C5-N4=158.39 H16-C6-C5-H18= 41.24 H16-C6-C5-H19=281.51 H17-C6-C5-N4=275.49 H17-C6-C5-H18=158.33 H17-C6-C5-H19= 38.61 Mo8-N7-C6-C5=343.11 Mo8-N7-C6-H16=223.64 Mo8-N7-C6-H17=104.25 C36-N7-C6-C5=151.18 C36-N7-C6-H16= 31.72 C36-N7-C6-H17=272.33 N4-Mo8-N1-C2=341.96 N4-Mo8-N1-C25=179.03 N7-Mo8-N1-C2=271.60 N7-Mo8-N1-C25=108.67 N9-Mo8-N1-C2= 43.38 N9-Mo8-N1-C25=240.45 N93-Mo8-N1-C2=151.80 N93-Mo8-N1-C25=348.87 N1-Mo8-N4-C3= 34.86 N1-Mo8-N4-C5=275.17 N1-Mo8-N4-C11=154.06 N7-Mo8-N4-C3=144.83 N7-Mo8-N4-C5= 25.14 N7-Mo8-N4-C11=264.03 N9-Mo8-N4-C3=258.86 N9-Mo8-N4-C5=139.17 N9-Mo8-N4-C11= 18.06 N93-Mo8-N4-C3=320.59 N93-Mo8-N4-C5=200.90 N93-Mo8-N4-C11= 79.79 N1-Mo8-N7-C6= 66.78 N1-Mo8-N7-C36=259.38 N4-Mo8-N7-C6=356.03 N4-Mo8-N7-C36=188.63 N9-Mo8-N7-C6=284.55 N9-Mo8-N7-C36=117.15 N93-Mo8-N7-C6=176.87 N93-Mo8-N7-C36= 9.47 C10-N9-Mo8-N1=304.66 C10-N9-Mo8-N4= 5.18 C10-N9-Mo8-N7= 74.85 C10-N9-Mo8-N93=194.36 C47-N9-Mo8-N1=123.35 C47-N9-Mo8-N4=183.86 C47-N9-Mo8-N7=253.53 C47-N9-Mo8-N93= 13.04 C11-C10-N9-Mo8=333.60 C11-C10-N9-C47=154.80 H12-C10-N9-Mo8=214.61 H12-C10-N9-C47= 35.81 H13-C10-N9-Mo8= 95.09 H13-C10-N9-C47=276.29 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 253 : : # atomic orbitals 249 : : # shells 143 : : # electrons 245 : : 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 -134.3841025 -0.134384E+03 0.294E-04 0.16 0.0 T 2 -134.3841025 0.401128E-07 0.184E-03 0.16 5.6 T 3 -134.3841025 -0.407108E-07 0.222E-04 0.16 46.4 T 4 -134.3841025 -0.895284E-09 0.575E-05 0.16 179.4 T *** convergence criteria satisfied after 4 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0541841 -28.6858 ... ... ... ... 117 2.0000 -0.3893191 -10.5939 118 2.0000 -0.3617359 -9.8433 119 2.0000 -0.3499244 -9.5219 120 2.0000 -0.3482705 -9.4769 121 2.0000 -0.3383999 -9.2083 122 2.0000 -0.3273174 -8.9068 123 0.9489 -0.2411270 -6.5614 (HOMO) 124 0.0399 -0.2353285 -6.4036 (LUMO) 125 0.0100 -0.2339830 -6.3670 126 0.0013 -0.2320257 -6.3137 127 -0.2222661 -6.0482 128 -0.2220221 -6.0415 ... ... ... 249 1.6932673 46.0761 ------------------------------------------------------------- HL-Gap 0.0057985 Eh 0.1578 eV Fermi-level -0.2612868 Eh -7.1100 eV SCC (total) 0 d, 0 h, 0 min, 0.079 sec SCC setup ... 0 min, 0.002 sec ( 2.100%) Dispersion ... 0 min, 0.001 sec ( 1.347%) classical contributions ... 0 min, 0.000 sec ( 0.193%) integral evaluation ... 0 min, 0.008 sec ( 10.661%) iterations ... 0 min, 0.031 sec ( 38.938%) molecular gradient ... 0 min, 0.036 sec ( 45.580%) printout ... 0 min, 0.001 sec ( 1.155%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -132.581027032398 Eh :: :: total w/o Gsasa/hb -132.538261032630 Eh :: :: gradient norm 0.000338764154 Eh/a0 :: :: HOMO-LUMO gap 0.157784321813 eV :: ::.................................................:: :: SCC energy -134.384102502444 Eh :: :: -> isotropic ES 0.107732990845 Eh :: :: -> anisotropic ES 0.017079738049 Eh :: :: -> anisotropic XC 0.077086694542 Eh :: :: -> dispersion -0.133571338368 Eh :: :: -> Gsolv -0.052990030490 Eh :: :: -> Gelec -0.010224030721 Eh :: :: -> Gsasa -0.047289879640 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.797980667807 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000819 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 24.98 min estimated wall time 3.12 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 0.00 0.00 0.00 0.00 0.00 eigval : -12.67 1.16 9.96 11.32 15.50 18.39 eigval : 23.46 27.06 29.76 35.44 37.28 44.28 eigval : 45.99 52.54 65.45 67.43 80.20 84.31 eigval : 91.56 99.19 104.15 118.44 123.72 131.49 eigval : 141.27 150.40 158.09 173.17 178.23 185.61 eigval : 195.11 198.45 206.24 209.29 217.33 225.79 eigval : 257.12 260.95 266.46 270.86 274.87 283.16 eigval : 287.49 293.42 297.88 309.84 311.87 326.91 eigval : 340.82 352.93 357.09 360.46 370.72 375.41 eigval : 378.27 379.91 384.57 388.58 395.29 396.29 eigval : 409.60 410.39 424.07 434.34 441.85 447.18 eigval : 452.60 475.03 479.54 508.19 523.34 536.09 eigval : 544.45 583.44 588.14 602.94 609.52 610.22 eigval : 610.57 617.91 633.81 646.96 652.78 653.36 eigval : 665.36 693.13 699.49 701.16 754.50 764.95 eigval : 782.85 800.85 812.28 813.16 817.55 831.65 eigval : 836.75 845.61 855.40 860.25 865.27 868.87 eigval : 871.64 873.18 878.73 882.09 882.28 891.90 eigval : 896.33 896.65 903.60 904.33 909.80 911.66 eigval : 914.55 915.71 918.10 921.18 925.74 928.72 eigval : 973.06 974.96 982.62 984.32 987.71 1012.98 eigval : 1016.35 1019.00 1033.74 1040.27 1042.08 1055.99 eigval : 1061.02 1071.47 1079.38 1080.10 1083.83 1086.66 eigval : 1094.05 1096.46 1100.89 1102.21 1103.09 1106.26 eigval : 1131.65 1136.82 1143.32 1144.46 1144.74 1152.10 eigval : 1159.74 1168.93 1170.89 1180.06 1185.14 1191.49 eigval : 1194.15 1196.04 1198.66 1200.19 1202.21 1203.42 eigval : 1208.91 1210.27 1216.25 1219.16 1222.47 1239.45 eigval : 1243.13 1247.56 1250.17 1251.64 1254.26 1262.30 eigval : 1268.45 1269.60 1280.76 1285.10 1286.14 1300.24 eigval : 1303.08 1304.72 1308.06 1321.71 1323.24 1323.93 eigval : 1332.57 1333.36 1334.19 1337.46 1339.07 1342.16 eigval : 1348.92 1351.65 1398.67 1399.35 1400.53 1417.17 eigval : 1418.00 1418.16 1425.80 1426.16 1427.30 1447.76 eigval : 1453.28 1459.36 1459.72 1461.54 1464.73 1476.22 eigval : 1480.21 1486.63 1487.61 1489.01 1491.60 1493.54 eigval : 1498.97 1499.65 1506.68 1507.14 1511.13 1515.20 eigval : 1517.32 1546.38 1554.16 1559.06 1588.95 2768.37 eigval : 2790.66 2796.99 2850.82 2851.35 2859.70 2861.04 eigval : 2866.71 2883.15 2885.62 2891.26 2903.45 2908.16 eigval : 2938.25 2944.62 2962.92 2964.99 2970.83 2975.15 eigval : 2975.79 2977.78 2978.48 2990.91 2991.98 2992.34 eigval : 2996.99 2998.50 2998.97 3021.54 3027.39 3029.64 eigval : 3030.86 3033.24 3033.61 3040.19 3043.80 3044.11 eigval : 3046.53 3063.20 3064.13 3064.22 3065.35 3067.28 eigval : 3069.85 3077.51 3077.70 3080.10 3082.31 3351.82 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0541842 -28.6858 ... ... ... ... 111 2.0000 -0.4025420 -10.9537 112 2.0000 -0.3991780 -10.8622 113 2.0000 -0.3950327 -10.7494 114 2.0000 -0.3936929 -10.7129 115 2.0000 -0.3917919 -10.6612 116 2.0000 -0.3899916 -10.6122 117 2.0000 -0.3893192 -10.5939 118 2.0000 -0.3617358 -9.8433 119 2.0000 -0.3499243 -9.5219 120 2.0000 -0.3482704 -9.4769 121 2.0000 -0.3384000 -9.2083 122 2.0000 -0.3273175 -8.9068 123 0.9489 -0.2411269 -6.5614 (HOMO) 124 0.0399 -0.2353288 -6.4036 (LUMO) 125 0.0100 -0.2339832 -6.3670 126 0.0013 -0.2320259 -6.3137 127 -0.2222663 -6.0482 128 -0.2220224 -6.0415 129 -0.2191110 -5.9623 130 -0.2145002 -5.8368 131 -0.1853092 -5.0425 132 -0.1591112 -4.3296 133 -0.1572645 -4.2794 134 -0.1552298 -4.2240 ... ... ... 249 1.6932674 46.0762 ------------------------------------------------------------- HL-Gap 0.0057981 Eh 0.1578 eV Fermi-level -0.2612869 Eh -7.1100 eV # Z covCN q C6AA α(0) 1 7 N 2.674 -0.279 27.197 7.745 2 6 C 3.821 0.023 20.164 6.390 3 6 C 3.848 -0.002 20.590 6.454 4 7 N 3.524 -0.105 23.299 7.169 5 6 C 3.812 -0.001 20.590 6.459 6 6 C 3.806 0.026 20.126 6.386 7 7 N 2.677 -0.288 27.415 7.776 8 42 Mo 4.854 0.519 362.826 39.177 9 7 N 2.674 -0.276 27.122 7.735 10 6 C 3.830 0.026 20.111 6.381 11 6 C 3.820 -0.002 20.598 6.459 12 1 H 0.924 0.039 2.456 2.451 13 1 H 0.922 0.025 2.664 2.553 14 1 H 0.924 0.069 2.102 2.267 15 1 H 0.923 0.037 2.493 2.469 16 1 H 0.924 0.036 2.501 2.473 17 1 H 0.923 0.027 2.628 2.535 18 1 H 0.924 0.066 2.129 2.282 19 1 H 0.923 0.038 2.474 2.460 20 1 H 0.923 0.038 2.478 2.462 21 1 H 0.922 0.029 2.607 2.525 22 1 H 0.924 0.065 2.141 2.288 23 1 H 0.923 0.039 2.468 2.457 24 6 C 3.751 -0.111 22.693 6.793 25 6 C 3.862 0.062 19.507 6.281 26 6 C 3.806 -0.080 22.015 6.679 27 6 C 2.966 0.015 27.673 8.629 28 6 C 2.920 -0.038 28.954 8.824 29 6 C 2.920 -0.040 28.997 8.831 30 6 C 2.995 -0.007 28.189 8.709 31 6 C 3.717 0.027 20.234 6.426 32 17 Cl 0.911 -0.260 107.389 15.854 33 6 C 2.920 -0.037 28.928 8.820 34 6 C 2.920 -0.045 29.114 8.848 35 6 C 3.752 -0.110 22.663 6.789 36 6 C 3.885 0.057 19.582 6.291 37 6 C 3.808 -0.072 21.866 6.657 38 6 C 2.969 0.014 27.697 8.633 39 6 C 2.923 -0.038 28.951 8.824 40 6 C 2.922 -0.035 28.876 8.812 41 6 C 3.000 0.003 27.952 8.673 42 6 C 3.719 0.027 20.228 6.424 43 17 Cl 0.917 -0.245 106.902 15.818 44 6 C 2.922 -0.034 28.850 8.808 45 6 C 2.924 -0.038 28.954 8.824 46 6 C 3.751 -0.112 22.697 6.794 47 6 C 3.846 0.057 19.590 6.296 48 6 C 3.806 -0.075 21.926 6.666 49 6 C 2.967 0.017 27.637 8.623 50 6 C 2.921 -0.041 29.019 8.834 51 6 C 2.921 -0.038 28.946 8.823 52 6 C 2.999 -0.004 28.104 8.696 53 6 C 3.718 0.029 20.208 6.421 54 17 Cl 0.916 -0.252 107.153 15.836 55 6 C 2.921 -0.037 28.927 8.820 56 6 C 2.923 -0.039 28.973 8.827 57 1 H 0.925 0.041 2.436 2.441 58 1 H 0.925 0.043 2.409 2.427 59 1 H 0.925 0.045 2.384 2.414 60 1 H 0.923 0.046 2.375 2.410 61 1 H 0.924 0.045 2.382 2.413 62 1 H 0.924 0.062 2.178 2.308 63 1 H 0.925 0.056 2.242 2.342 64 1 H 0.925 0.026 2.641 2.541 65 1 H 0.925 0.068 2.103 2.268 66 1 H 0.925 0.068 2.110 2.272 67 1 H 0.926 0.032 2.555 2.500 68 1 H 0.926 0.035 2.515 2.480 69 1 H 0.925 0.041 2.439 2.442 70 1 H 0.925 0.042 2.422 2.434 71 1 H 0.925 0.042 2.421 2.433 72 1 H 0.923 0.055 2.253 2.347 73 1 H 0.924 0.059 2.211 2.325 74 1 H 0.924 0.045 2.389 2.417 75 1 H 0.926 0.040 2.449 2.447 76 1 H 0.926 0.039 2.467 2.456 77 1 H 0.925 0.071 2.069 2.250 78 1 H 0.925 0.073 2.058 2.243 79 1 H 0.926 0.037 2.488 2.467 80 1 H 0.925 0.038 2.474 2.460 81 1 H 0.925 0.043 2.414 2.430 82 1 H 0.925 0.040 2.444 2.445 83 1 H 0.925 0.044 2.402 2.424 84 1 H 0.923 0.057 2.230 2.335 85 1 H 0.924 0.052 2.290 2.366 86 1 H 0.924 0.047 2.359 2.402 87 1 H 0.926 0.037 2.485 2.465 88 1 H 0.926 0.033 2.548 2.496 89 1 H 0.925 0.069 2.099 2.266 90 1 H 0.925 0.067 2.121 2.277 91 1 H 0.925 0.030 2.582 2.513 92 1 H 0.925 0.052 2.297 2.370 93 7 N 1.717 -0.525 35.050 8.756 94 1 H 0.860 0.137 1.493 1.914 Mol. C6AA /au·bohr⁶ : 108420.446690 Mol. C8AA /au·bohr⁸ : 3041857.051587 Mol. α(0) /au : 518.234319 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 3.258 -- 2 C 1.010 25 C 1.010 8 Mo 1.000 2 6 C 3.990 -- 1 N 1.010 3 C 0.987 20 H 0.951 21 H 0.950 3 6 C 3.977 -- 2 C 0.987 4 N 0.981 23 H 0.965 22 H 0.950 4 7 N 3.418 -- 3 C 0.981 11 C 0.980 5 C 0.977 8 Mo 0.330 5 6 C 3.976 -- 6 C 0.988 4 N 0.977 19 H 0.966 18 H 0.953 6 6 C 3.986 -- 7 N 1.004 5 C 0.988 16 H 0.958 17 H 0.950 7 7 N 3.280 -- 8 Mo 1.019 36 C 1.005 6 C 1.004 8 42 Mo 6.418 -- 93 N 1.979 7 N 1.019 9 N 1.000 1 N 1.000 4 N 0.330 9 7 N 3.251 -- 10 C 1.010 47 C 1.007 8 Mo 1.000 10 6 C 3.992 -- 9 N 1.010 11 C 0.986 12 H 0.956 13 H 0.946 11 6 C 3.976 -- 10 C 0.986 4 N 0.980 15 H 0.965 14 H 0.951 12 1 H 0.998 -- 10 C 0.956 13 1 H 0.995 -- 10 C 0.946 14 1 H 0.995 -- 11 C 0.951 15 1 H 0.997 -- 11 C 0.965 16 1 H 0.998 -- 6 C 0.958 17 1 H 0.998 -- 6 C 0.950 18 1 H 0.995 -- 5 C 0.953 19 1 H 0.997 -- 5 C 0.966 20 1 H 0.996 -- 2 C 0.951 21 1 H 0.998 -- 2 C 0.950 22 1 H 0.996 -- 3 C 0.950 23 1 H 0.997 -- 3 C 0.965 24 6 C 3.994 -- 25 C 0.996 58 H 0.985 59 H 0.982 57 H 0.982 25 6 C 3.981 -- 1 N 1.010 24 C 0.996 60 H 0.932 26 C 0.927 26 6 C 3.989 -- 27 C 1.032 61 H 0.971 62 H 0.941 25 C 0.927 27 6 C 3.961 -- 28 C 1.373 34 C 1.372 26 C 1.032 28 6 C 3.983 -- 29 C 1.474 27 C 1.373 63 H 0.920 33 C 0.100 29 6 C 3.972 -- 28 C 1.474 30 C 1.362 64 H 0.969 30 6 C 3.935 -- 33 C 1.387 29 C 1.362 31 C 1.041 31 6 C 3.914 -- 30 C 1.041 66 H 0.977 65 H 0.977 32 Cl 0.885 32 17 Cl 0.945 -- 31 C 0.885 33 6 C 3.985 -- 34 C 1.467 30 C 1.387 67 H 0.969 28 C 0.100 34 6 C 3.967 -- 33 C 1.467 27 C 1.372 68 H 0.968 35 6 C 3.994 -- 36 C 0.995 69 H 0.984 70 H 0.983 71 H 0.981 36 6 C 3.983 -- 7 N 1.005 35 C 0.995 37 C 0.943 72 H 0.925 37 6 C 3.992 -- 38 C 1.022 74 H 0.970 36 C 0.943 73 H 0.937 38 6 C 3.977 -- 39 C 1.402 45 C 1.392 37 C 1.022 41 C 0.100 39 6 C 3.987 -- 40 C 1.453 38 C 1.402 75 H 0.968 44 C 0.104 40 6 C 3.986 -- 39 C 1.453 41 C 1.400 76 H 0.969 45 C 0.106 41 6 C 3.971 -- 40 C 1.400 44 C 1.393 42 C 1.031 38 C 0.100 42 6 C 3.921 -- 41 C 1.031 77 H 0.976 78 H 0.976 43 Cl 0.903 43 17 Cl 0.967 -- 42 C 0.903 44 6 C 3.988 -- 45 C 1.463 41 C 1.393 79 H 0.969 39 C 0.104 45 6 C 3.988 -- 44 C 1.463 38 C 1.392 80 H 0.964 40 C 0.106 46 6 C 3.994 -- 47 C 0.998 81 H 0.985 82 H 0.982 83 H 0.980 47 6 C 3.981 -- 9 N 1.007 46 C 0.998 48 C 0.931 84 H 0.925 48 6 C 3.989 -- 49 C 1.029 86 H 0.970 85 H 0.951 47 C 0.931 49 6 C 3.962 -- 50 C 1.389 56 C 1.376 48 C 1.029 50 6 C 3.983 -- 51 C 1.462 49 C 1.389 87 H 0.968 55 C 0.101 51 6 C 3.979 -- 50 C 1.462 52 C 1.386 88 H 0.969 56 C 0.100 52 6 C 3.950 -- 51 C 1.386 55 C 1.381 53 C 1.036 53 6 C 3.917 -- 52 C 1.036 90 H 0.977 89 H 0.976 54 Cl 0.893 54 17 Cl 0.955 -- 53 C 0.893 55 6 C 3.983 -- 56 C 1.469 52 C 1.381 91 H 0.969 50 C 0.101 56 6 C 3.984 -- 55 C 1.469 49 C 1.376 92 H 0.941 51 C 0.100 57 1 H 0.998 -- 24 C 0.982 58 1 H 0.998 -- 24 C 0.985 59 1 H 0.998 -- 24 C 0.982 60 1 H 0.995 -- 25 C 0.932 61 1 H 0.997 -- 26 C 0.971 62 1 H 0.995 -- 26 C 0.941 63 1 H 0.996 -- 28 C 0.920 64 1 H 0.999 -- 29 C 0.969 65 1 H 0.995 -- 31 C 0.977 66 1 H 0.995 -- 31 C 0.977 67 1 H 0.999 -- 33 C 0.969 68 1 H 0.998 -- 34 C 0.968 69 1 H 0.998 -- 35 C 0.984 70 1 H 0.998 -- 35 C 0.983 71 1 H 0.998 -- 35 C 0.981 72 1 H 0.996 -- 36 C 0.925 73 1 H 0.995 -- 37 C 0.937 74 1 H 0.997 -- 37 C 0.970 75 1 H 0.998 -- 39 C 0.968 76 1 H 0.998 -- 40 C 0.969 77 1 H 0.994 -- 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 0.998 -- 45 C 0.964 81 1 H 0.998 -- 46 C 0.985 82 1 H 0.998 -- 46 C 0.982 83 1 H 0.998 -- 46 C 0.980 84 1 H 0.995 -- 47 C 0.925 85 1 H 0.996 -- 48 C 0.951 86 1 H 0.997 -- 48 C 0.970 87 1 H 0.998 -- 50 C 0.968 88 1 H 0.999 -- 51 C 0.969 89 1 H 0.995 -- 53 C 0.976 90 1 H 0.995 -- 53 C 0.977 91 1 H 0.999 -- 55 C 0.969 92 1 H 0.996 -- 56 C 0.941 93 7 N 3.132 -- 8 Mo 1.979 94 H 0.928 94 1 H 0.979 -- 93 N 0.928 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -1.438 -1.065 -1.563 full: -1.160 -1.620 -1.711 6.676 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -14.577 28.481 20.939 32.503 7.253 -6.361 q+dip: -20.097 30.565 37.493 37.442 3.901 -17.396 full: -21.651 31.004 36.389 35.737 4.788 -14.738 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 754.1277065 center of mass at/Å : -4.0763331 -4.4814231 4.0283380 moments of inertia/u·Å² : 0.8656064E+04 0.1311111E+05 0.1884580E+05 rotational constants/cm⁻¹ : 0.1947494E-02 0.1285752E-02 0.8945032E-03 * 88 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4474957 2 6 C 3 6 C 1.5284031 3 6 C 4 7 N 1.4578298 4 7 N 5 6 C 1.4609263 5 6 C 6 6 C 1.5267056 6 6 C 7 7 N 1.4490918 1 7 N 8 42 Mo 1.9739298 (max) 7 7 N 8 42 Mo 1.9634436 8 42 Mo 9 7 N 1.9730791 9 7 N 10 6 C 1.4454338 4 7 N 11 6 C 1.4583416 10 6 C 11 6 C 1.5271803 10 6 C 12 1 H 1.0974246 10 6 C 13 1 H 1.1062940 11 6 C 14 1 H 1.0922823 11 6 C 15 1 H 1.1014295 6 6 C 16 1 H 1.0978351 6 6 C 17 1 H 1.1041313 5 6 C 18 1 H 1.0927627 5 6 C 19 1 H 1.1007044 2 6 C 20 1 H 1.0989600 2 6 C 21 1 H 1.1046839 3 6 C 22 1 H 1.0931046 3 6 C 23 1 H 1.1019364 1 7 N 25 6 C 1.4455855 24 6 C 25 6 C 1.5343831 27 6 C 28 6 C 1.3964686 28 6 C 29 6 C 1.3787412 29 6 C 30 6 C 1.3986489 30 6 C 31 6 C 1.4846858 30 6 C 33 6 C 1.3935621 27 6 C 34 6 C 1.3969470 33 6 C 34 6 C 1.3800172 7 7 N 36 6 C 1.4479032 35 6 C 36 6 C 1.5339674 38 6 C 39 6 C 1.3906499 39 6 C 40 6 C 1.3818942 40 6 C 41 6 C 1.3911321 42 6 C 43 17 Cl 1.8159131 41 6 C 44 6 C 1.3924364 38 6 C 45 6 C 1.3922918 44 6 C 45 6 C 1.3806944 9 7 N 47 6 C 1.4477880 46 6 C 47 6 C 1.5345725 49 6 C 50 6 C 1.3932228 50 6 C 51 6 C 1.3811260 51 6 C 52 6 C 1.3937046 52 6 C 53 6 C 1.4867934 52 6 C 55 6 C 1.3944344 49 6 C 56 6 C 1.3945755 55 6 C 56 6 C 1.3795168 24 6 C 57 1 H 1.0883529 24 6 C 58 1 H 1.0874735 24 6 C 59 1 H 1.0866188 25 6 C 60 1 H 1.1001376 26 6 C 61 1 H 1.0912325 26 6 C 62 1 H 1.0938213 28 6 C 63 1 H 1.0889997 29 6 C 64 1 H 1.0812327 31 6 C 65 1 H 1.0881375 31 6 C 66 1 H 1.0882444 33 6 C 67 1 H 1.0810399 34 6 C 68 1 H 1.0807035 35 6 C 69 1 H 1.0873591 35 6 C 70 1 H 1.0873140 35 6 C 71 1 H 1.0877469 36 6 C 72 1 H 1.0983730 37 6 C 73 1 H 1.0974152 37 6 C 74 1 H 1.0916365 39 6 C 75 1 H 1.0805457 (min) 40 6 C 76 1 H 1.0805814 42 6 C 77 1 H 1.0885196 42 6 C 78 1 H 1.0886382 44 6 C 79 1 H 1.0806355 45 6 C 80 1 H 1.0813199 46 6 C 81 1 H 1.0875342 46 6 C 82 1 H 1.0878660 46 6 C 83 1 H 1.0865571 47 6 C 84 1 H 1.0994798 48 6 C 85 1 H 1.0948198 48 6 C 86 1 H 1.0912191 50 6 C 87 1 H 1.0805994 51 6 C 88 1 H 1.0808550 53 6 C 89 1 H 1.0885541 53 6 C 90 1 H 1.0883666 55 6 C 91 1 H 1.0814263 56 6 C 92 1 H 1.0830844 8 42 Mo 93 7 N 1.7666151 * 5 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 48 1.0905831 1.1062940 1.0805457 6 C 6 C 26 1.4294906 1.5345725 1.3787412 6 C 7 N 9 1.4511551 1.4609263 1.4454338 6 C 17 Cl 1 1.8159131 1.8159131 1.8159131 7 N 42 Mo 4 1.9192669 1.9739298 1.7666151 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 0.00 0.00 0.00 0.00 0.00 eigval : -12.67 1.16 9.96 11.32 15.50 18.39 eigval : 23.46 27.06 29.76 35.44 37.28 44.28 eigval : 45.99 52.54 65.45 67.43 80.20 84.31 eigval : 91.56 99.19 104.15 118.44 123.72 131.49 eigval : 141.27 150.40 158.09 173.17 178.23 185.61 eigval : 195.11 198.45 206.24 209.29 217.33 225.79 eigval : 257.12 260.95 266.46 270.86 274.87 283.16 eigval : 287.49 293.42 297.88 309.84 311.87 326.91 eigval : 340.82 352.93 357.09 360.46 370.72 375.41 eigval : 378.27 379.91 384.57 388.58 395.29 396.29 eigval : 409.60 410.39 424.07 434.34 441.85 447.18 eigval : 452.60 475.03 479.54 508.19 523.34 536.09 eigval : 544.45 583.44 588.14 602.94 609.52 610.22 eigval : 610.57 617.91 633.81 646.96 652.78 653.36 eigval : 665.36 693.13 699.49 701.16 754.50 764.95 eigval : 782.85 800.85 812.28 813.16 817.55 831.65 eigval : 836.75 845.61 855.40 860.25 865.27 868.87 eigval : 871.64 873.18 878.73 882.09 882.28 891.90 eigval : 896.33 896.65 903.60 904.33 909.80 911.66 eigval : 914.55 915.71 918.10 921.18 925.74 928.72 eigval : 973.06 974.96 982.62 984.32 987.71 1012.98 eigval : 1016.35 1019.00 1033.74 1040.27 1042.08 1055.99 eigval : 1061.02 1071.47 1079.38 1080.10 1083.83 1086.66 eigval : 1094.05 1096.46 1100.89 1102.21 1103.09 1106.26 eigval : 1131.65 1136.82 1143.32 1144.46 1144.74 1152.10 eigval : 1159.74 1168.93 1170.89 1180.06 1185.14 1191.49 eigval : 1194.15 1196.04 1198.66 1200.19 1202.21 1203.42 eigval : 1208.91 1210.27 1216.25 1219.16 1222.47 1239.45 eigval : 1243.13 1247.56 1250.17 1251.64 1254.26 1262.30 eigval : 1268.45 1269.60 1280.76 1285.10 1286.14 1300.24 eigval : 1303.08 1304.72 1308.06 1321.71 1323.24 1323.93 eigval : 1332.57 1333.36 1334.19 1337.46 1339.07 1342.16 eigval : 1348.92 1351.65 1398.67 1399.35 1400.53 1417.17 eigval : 1418.00 1418.16 1425.80 1426.16 1427.30 1447.76 eigval : 1453.28 1459.36 1459.72 1461.54 1464.73 1476.22 eigval : 1480.21 1486.63 1487.61 1489.01 1491.60 1493.54 eigval : 1498.97 1499.65 1506.68 1507.14 1511.13 1515.20 eigval : 1517.32 1546.38 1554.16 1559.06 1588.95 2768.37 eigval : 2790.66 2796.99 2850.82 2851.35 2859.70 2861.04 eigval : 2866.71 2883.15 2885.62 2891.26 2903.45 2908.16 eigval : 2938.25 2944.62 2962.92 2964.99 2970.83 2975.15 eigval : 2975.79 2977.78 2978.48 2990.91 2991.98 2992.34 eigval : 2996.99 2998.50 2998.97 3021.54 3027.39 3029.64 eigval : 3030.86 3033.24 3033.61 3040.19 3043.80 3044.11 eigval : 3046.53 3063.20 3064.13 3064.22 3065.35 3067.28 eigval : 3069.85 3077.51 3077.70 3080.10 3082.31 3351.82 reduced masses (amu) 1: 21.18 2: 23.67 3: 23.92 4: 23.02 5: 20.87 6: 23.07 7: 23.20 8: 28.72 9: 29.43 10: 25.10 11: 20.04 12: 17.99 13: 18.50 14: 19.82 15: 24.93 16: 19.70 17: 20.29 18: 14.20 19: 14.79 20: 15.16 21: 12.93 22: 11.71 23: 16.99 24: 20.38 25: 11.15 26: 13.92 27: 18.98 28: 14.73 29: 19.13 30: 14.24 31: 20.48 32: 28.20 33: 13.61 34: 13.58 35: 11.23 36: 18.13 37: 14.10 38: 24.53 39: 21.51 40: 25.49 41: 10.94 42: 19.80 43: 13.69 44: 11.14 45: 11.25 46: 10.14 47: 2.72 48: 11.56 49: 7.84 50: 12.75 51: 13.68 52: 15.50 53: 11.43 54: 14.89 55: 13.64 56: 12.91 57: 13.56 58: 13.05 59: 8.96 60: 9.37 61: 10.13 62: 9.29 63: 9.22 64: 9.38 65: 10.29 66: 10.95 67: 7.72 68: 9.43 69: 10.33 70: 10.17 71: 10.80 72: 7.97 73: 12.18 74: 12.19 75: 10.85 76: 10.68 77: 11.32 78: 10.78 79: 10.34 80: 10.50 81: 10.91 82: 11.96 83: 11.15 84: 11.23 85: 11.17 86: 12.57 87: 11.03 88: 11.94 89: 9.51 90: 9.51 91: 4.95 92: 11.13 93: 11.11 94: 11.69 95: 9.06 96: 9.97 97: 10.15 98: 6.41 99: 6.48 100: 5.97 101: 6.96 102: 8.44 103: 9.44 104: 20.37 105: 9.15 106: 7.09 107: 3.52 108: 3.62 109: 3.56 110: 8.76 111: 9.72 112: 8.91 113: 8.21 114: 5.49 115: 5.42 116: 5.41 117: 4.88 118: 5.38 119: 4.96 120: 3.58 121: 5.40 122: 3.01 123: 7.28 124: 3.94 125: 3.99 126: 3.97 127: 8.36 128: 8.15 129: 8.22 130: 8.00 131: 7.16 132: 8.68 133: 8.69 134: 8.65 135: 7.30 136: 6.88 137: 6.83 138: 6.39 139: 6.56 140: 5.33 141: 7.83 142: 8.27 143: 7.20 144: 7.30 145: 7.50 146: 5.75 147: 3.42 148: 2.23 149: 3.23 150: 5.69 151: 7.10 152: 6.85 153: 4.12 154: 2.82 155: 2.88 156: 7.37 157: 7.90 158: 9.11 159: 4.56 160: 4.07 161: 4.76 162: 3.30 163: 3.52 164: 5.32 165: 2.52 166: 4.62 167: 2.40 168: 3.00 169: 5.54 170: 5.89 171: 6.10 172: 4.54 173: 4.51 174: 5.49 175: 6.14 176: 3.46 177: 7.73 178: 7.24 179: 6.86 180: 5.76 181: 4.88 182: 6.81 183: 3.37 184: 3.26 185: 3.24 186: 4.06 187: 3.91 188: 3.82 189: 4.13 190: 4.28 191: 4.40 192: 4.17 193: 4.61 194: 9.89 195: 5.33 196: 10.95 197: 10.27 198: 4.56 199: 4.13 200: 4.02 201: 3.10 202: 3.15 203: 3.08 204: 9.60 205: 9.53 206: 9.40 207: 2.30 208: 2.26 209: 2.36 210: 2.37 211: 1.95 212: 2.30 213: 2.15 214: 1.95 215: 1.98 216: 9.27 217: 8.98 218: 3.31 219: 7.62 220: 2.33 221: 1.73 222: 1.73 223: 1.63 224: 1.70 225: 1.83 226: 11.05 227: 1.71 228: 1.82 229: 11.26 230: 11.16 231: 11.46 232: 11.33 233: 11.43 234: 1.75 235: 1.80 236: 1.79 237: 1.73 238: 1.75 239: 1.72 240: 1.75 241: 1.72 242: 1.74 243: 1.59 244: 1.60 245: 1.63 246: 1.74 247: 1.75 248: 1.73 249: 1.73 250: 1.80 251: 1.72 252: 1.72 253: 1.76 254: 1.72 255: 1.72 256: 1.48 257: 1.48 258: 1.49 259: 2.04 260: 2.02 261: 2.04 262: 1.84 263: 1.91 264: 1.90 265: 1.89 266: 1.77 267: 1.78 268: 1.36 269: 1.46 270: 1.53 271: 1.79 272: 1.82 273: 1.85 274: 1.79 275: 1.78 276: 1.78 277: 1.78 278: 1.88 279: 1.87 280: 1.88 281: 1.88 282: 1.94 IR intensities (km·mol⁻¹) 1: 0.44 2: 0.43 3: 1.22 4: 2.32 5: 2.60 6: 0.11 7: 29.98 8: 3.62 9: 4.25 10: 3.65 11: 8.50 12: 5.32 13: 0.50 14: 3.43 15: 1.84 16: 0.72 17: 4.06 18: 1.81 19: 0.95 20: 4.44 21: 1.13 22: 12.06 23: 17.54 24: 7.03 25: 3.82 26: 3.22 27: 14.25 28: 0.06 29: 11.63 30: 9.49 31: 21.46 32: 38.81 33: 5.15 34: 13.68 35: 1.59 36: 81.73 37: 35.71 38: 2.22 39: 7.06 40: 1.78 41: 6.05 42: 4.60 43: 31.84 44: 13.85 45: 1.02 46: 17.33 47: 1.68 48: 15.10 49: 12.78 50: 15.48 51: 12.68 52: 30.19 53: 10.44 54:452.16 55: 88.48 56: 28.79 57: 0.32 58: 75.13 59: 5.99 60: 5.43 61: 26.68 62: 4.56 63: 30.18 64: 2.31 65: 13.35 66: 13.28 67: 70.91 68: 27.00 69: 26.64 70:171.12 71:122.98 72: 23.55 73:561.95 74:944.97 75: 34.87 76:460.25 77:322.38 78:338.45 79:455.35 80:172.26 81:165.86 82:****** 83: 8.91 84: 54.92 85: 16.22 86:****** 87:232.48 88:354.30 89:124.15 90: 5.03 91: 77.90 92:287.26 93: 5.72 94:201.33 95:127.97 96: 40.30 97: 98.22 98: 7.23 99: 1.26 100: 14.86 101: 30.41 102: 16.87 103: 19.71 104:125.77 105: 52.85 106: 78.12 107: 11.29 108: 6.77 109: 0.55 110: 33.56 111: 27.05 112: 14.60 113: 24.08 114: 18.30 115: 13.72 116: 3.91 117: 2.77 118: 29.27 119: 6.39 120: 3.88 121: 19.54 122: 3.01 123: 18.42 124: 7.65 125: 1.85 126: 2.70 127: 80.27 128: 92.25 129:129.54 130: 54.57 131: 10.73 132: 2.24 133: 0.93 134: 6.55 135: 7.11 136: 69.95 137: 4.97 138: 5.27 139: 13.38 140: 6.68 141: 53.34 142: 13.39 143: 55.01 144: 84.81 145: 4.18 146: 20.97 147: 1.61 148: 1.47 149: 10.95 150: 9.29 151:188.30 152: 61.67 153: 17.36 154: 20.01 155: 25.40 156: 76.87 157:238.49 158: 34.05 159:****** 160:****** 161: 57.49 162:130.17 163: 52.17 164: 18.57 165: 62.55 166: 69.62 167:139.58 168:112.50 169:257.48 170:157.12 171: 13.34 172: 16.22 173: 18.26 174:275.34 175:174.13 176: 42.44 177:522.05 178:180.43 179:380.63 180:222.94 181:150.40 182:176.39 183: 1.24 184: 4.96 185: 0.98 186: 66.28 187:113.70 188: 29.42 189: 61.19 190: 55.79 191: 25.52 192: 47.13 193: 9.99 194: 2.39 195: 60.29 196: 10.47 197: 15.75 198: 16.76 199: 8.72 200: 2.95 201: 0.68 202: 4.09 203: 4.79 204: 7.06 205: 0.48 206: 7.47 207: 10.53 208: 37.23 209: 71.75 210: 72.01 211: 8.37 212: 51.31 213: 46.47 214: 3.91 215: 18.67 216:883.01 217:896.56 218:136.00 219:379.07 220: 26.42 221: 24.61 222: 0.83 223: 2.53 224: 3.64 225: 5.22 226: 11.65 227: 27.39 228: 66.36 229: 2.10 230:****** 231:****** 232:****** 233:297.34 234:115.30 235:130.26 236: 91.91 237: 48.22 238: 83.72 239: 68.33 240: 48.52 241:260.28 242: 30.07 243:133.83 244:160.35 245: 91.49 246: 18.86 247: 24.74 248: 47.64 249: 22.45 250: 17.61 251: 4.43 252: 99.42 253:235.70 254: 81.94 255: 72.02 256:125.38 257: 59.68 258:256.86 259: 32.78 260: 28.01 261: 10.13 262: 30.01 263: 38.86 264: 9.74 265: 43.47 266: 66.73 267: 40.52 268: 97.85 269: 68.07 270: 49.87 271: 2.97 272: 24.93 273: 79.25 274: 46.67 275: 72.81 276: 79.47 277: 17.07 278:132.66 279:224.76 280:269.97 281:329.40 282: 48.16 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 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 12.665997741314934 ................................................... : SETUP : :.................................................: : # frequencies 276 : : # 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 12.67 -2.24850 ( 0.41%) -1.46329 ( 99.59%) -1.46651 2 1.16 -3.66452 ( 0.00%) -2.17106 (100.00%) -2.17106 3 9.96 -2.39083 ( 0.16%) -1.53447 ( 99.84%) -1.53582 4 11.32 -2.31519 ( 0.26%) -1.49664 ( 99.74%) -1.49879 5 15.50 -2.12904 ( 0.91%) -1.40355 ( 99.09%) -1.41018 6 18.39 -2.02760 ( 1.80%) -1.35280 ( 98.20%) -1.36493 7 23.46 -1.88363 ( 4.62%) -1.28076 ( 95.38%) -1.30861 8 27.06 -1.79899 ( 7.90%) -1.23839 ( 92.10%) -1.28270 9 29.76 -1.74278 ( 11.15%) -1.21024 ( 88.85%) -1.26963 10 35.44 -1.63954 ( 20.15%) -1.15851 ( 79.85%) -1.25544 11 37.28 -1.60962 ( 23.61%) -1.14352 ( 76.39%) -1.25355 12 44.28 -1.50799 ( 38.08%) -1.09254 ( 61.92%) -1.25075 13 45.99 -1.48560 ( 41.72%) -1.08130 ( 58.28%) -1.24997 14 52.54 -1.40711 ( 54.94%) -1.04187 ( 45.06%) -1.24252 15 65.45 -1.27779 ( 74.59%) -0.97678 ( 25.41%) -1.20131 16 67.43 -1.26029 ( 76.78%) -0.96795 ( 23.22%) -1.19242 17 80.20 -1.15858 ( 86.88%) -0.91656 ( 13.12%) -1.12682 18 84.31 -1.12937 ( 88.99%) -0.90177 ( 11.01%) -1.10432 19 91.56 -1.08121 ( 91.83%) -0.87732 ( 8.17%) -1.06456 20 99.19 -1.03466 ( 93.93%) -0.85363 ( 6.07%) -1.02368 21 104.15 -1.00632 ( 94.96%) -0.83917 ( 5.04%) -0.99788 22 118.44 -0.93191 ( 96.92%) -0.80107 ( 3.08%) -0.92789 23 123.72 -0.90680 ( 97.40%) -0.78815 ( 2.60%) -0.90372 24 131.49 -0.87185 ( 97.95%) -0.77012 ( 2.05%) -0.86976 25 141.27 -0.83084 ( 98.45%) -0.74887 ( 1.55%) -0.82957 26 150.40 -0.79522 ( 98.79%) -0.73031 ( 1.21%) -0.79444 27 158.09 -0.76698 ( 99.01%) -0.71552 ( 0.99%) -0.76647 28 173.17 -0.71581 ( 99.31%) -0.68855 ( 0.69%) -0.71562 29 178.23 -0.69971 ( 99.38%) -0.68001 ( 0.62%) -0.69959 30 185.61 -0.67715 ( 99.48%) -0.66798 ( 0.52%) -0.67711 31 195.11 -0.64959 ( 99.57%) -0.65321 ( 0.43%) -0.64961 32 198.45 -0.64025 ( 99.60%) -0.64817 ( 0.40%) -0.64028 33 206.24 -0.61916 ( 99.66%) -0.63676 ( 0.34%) -0.61922 34 209.29 -0.61118 ( 99.68%) -0.63243 ( 0.32%) -0.61124 35 217.33 -0.59071 ( 99.72%) -0.62125 ( 0.28%) -0.59079 36 225.79 -0.57012 ( 99.76%) -0.60994 ( 0.24%) -0.57022 37 257.12 -0.50127 ( 99.86%) -0.57145 ( 0.14%) -0.50137 38 260.95 -0.49355 ( 99.87%) -0.56706 ( 0.13%) -0.49365 39 266.46 -0.48273 ( 99.88%) -0.56088 ( 0.12%) -0.48283 40 270.86 -0.47427 ( 99.88%) -0.55602 ( 0.12%) -0.47436 41 274.87 -0.46671 ( 99.89%) -0.55167 ( 0.11%) -0.46681 42 283.16 -0.45155 ( 99.90%) -0.54287 ( 0.10%) -0.45164 43 287.49 -0.44386 ( 99.91%) -0.53838 ( 0.09%) -0.44394 44 293.42 -0.43356 ( 99.92%) -0.53233 ( 0.08%) -0.43365 45 297.88 -0.42599 ( 99.92%) -0.52785 ( 0.08%) -0.42607 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.438E+26 28326.595 164.129 183.702 ROT 0.112E+09 888.752 2.981 39.808 INT 0.489E+34 29215.347 167.110 223.510 TR 0.200E+29 1481.254 4.968 45.720 TOT 30696.6010 172.0783 269.2292 1126.4551 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.489181E-01 0.817053E+00 0.127919E+00 0.689133E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -131.891893717014 Eh :: ::.................................................:: :: total energy -132.581027029338 Eh :: :: zero point energy 0.768134661576 Eh :: :: G(RRHO) w/o ZPVE -0.079001349252 Eh :: :: G(RRHO) contrib. 0.689133312324 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 -132.581027029338 Eh | | TOTAL ENTHALPY -131.763974220250 Eh | | TOTAL FREE ENERGY -131.891893717014 Eh | | GRADIENT NORM 0.000339263145 Eh/α | | HOMO-LUMO GAP 0.157775129896 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:49:04.229 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 29.354 sec * cpu-time: 0 d, 0 h, 3 min, 49.293 sec * ratio c/w: 7.811 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.079 sec * cpu-time: 0 d, 0 h, 0 min, 0.599 sec * ratio c/w: 7.596 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 5.855 sec * cpu-time: 0 d, 0 h, 0 min, 46.777 sec * ratio c/w: 7.989 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 23.160 sec * cpu-time: 0 d, 0 h, 3 min, 0.244 sec * ratio c/w: 7.783 speedup