----------------------------------------------------------- | ===================== | | 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 09:43:40.555 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node305 coordinate file : orca.xyz omp threads : 8 molecular fragmentation (1/2 indicates fragments): 111111111111111121111111111111111111111111111111111111111111111111111111 111111111111111 # atoms in fragment 1/2: 86 1 fragment masses (1/2) : 543.70 1.01 CMA distance (Bohr) : 6.217 constraining FC (au) : 0.0500 ######################################################################## [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 192 : : # atomic orbitals 191 : : # shells 121 : : # electrons 193 : : 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 -103.3954932 -0.103395E+03 0.293E-05 1.27 0.0 T 2 -103.3954932 0.628262E-10 0.133E-04 1.27 80.6 T 3 -103.3954932 -0.638920E-10 0.197E-05 1.27 543.7 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6467393 -17.5987 ... ... ... ... 91 2.0000 -0.3623083 -9.8589 92 2.0000 -0.3577321 -9.7344 93 2.0000 -0.3135210 -8.5313 94 2.0000 -0.3049706 -8.2987 95 2.0000 -0.2953286 -8.0363 96 1.9151 -0.2462047 -6.6996 97 1.0849 -0.2416870 -6.5766 (HOMO) 98 -0.1949379 -5.3045 (LUMO) 99 -0.1922502 -5.2314 100 -0.1894004 -5.1538 101 -0.1669988 -4.5443 102 -0.1409491 -3.8354 ... ... ... 191 2.0986923 57.1083 ------------------------------------------------------------- HL-Gap 0.0467490 Eh 1.2721 eV Fermi-level -0.2311415 Eh -6.2897 eV SCC (total) 0 d, 0 h, 0 min, 0.102 sec SCC setup ... 0 min, 0.003 sec ( 3.374%) Dispersion ... 0 min, 0.002 sec ( 2.335%) classical contributions ... 0 min, 0.000 sec ( 0.264%) integral evaluation ... 0 min, 0.018 sec ( 17.382%) iterations ... 0 min, 0.033 sec ( 32.321%) molecular gradient ... 0 min, 0.044 sec ( 43.175%) printout ... 0 min, 0.001 sec ( 1.115%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -102.065465730475 Eh :: :: total w/o Gsasa/hb -102.037130310795 Eh :: :: gradient norm 0.087817397624 Eh/a0 :: :: HOMO-LUMO gap 1.272106335800 eV :: ::.................................................:: :: SCC energy -103.395493201004 Eh :: :: -> isotropic ES 0.073392799563 Eh :: :: -> anisotropic ES 0.039746628240 Eh :: :: -> anisotropic XC 0.068134998994 Eh :: :: -> dispersion -0.112605816179 Eh :: :: -> Gsolv -0.030334616725 Eh :: :: -> Gelec -0.001999197045 Eh :: :: -> Gsasa -0.032859299551 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.323580650496 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000001 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 261 : : ANC micro-cycles 20 : : degrees of freedom 255 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.2925672128457596E-002 Lowest eigenvalues of input Hessian 0.010000 0.012925 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.013016 0.013035 0.013137 0.013185 0.013395 0.013516 0.013547 0.013796 0.013852 0.014177 Highest eigenvalues 1.466401 1.468069 1.472042 1.824503 1.829240 1.829834 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -103.3954932 -0.103395E+03 0.113E-05 1.27 0.0 T 2 -103.3954932 0.136424E-11 0.280E-05 1.27 383.0 T 3 -103.3954932 -0.952127E-12 0.528E-06 1.27 2030.1 T SCC iter. ... 0 min, 0.024 sec gradient ... 0 min, 0.044 sec * total energy : -102.0654657 Eh change 0.1421085E-13 Eh gradient norm : 0.0878174 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3122045 α lambda -0.1657763E-01 maximum displ.: 0.0893372 α in ANC's #138, #168, #67, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -103.4762848 -0.103476E+03 0.620E-01 1.45 0.0 T 2 -103.4616687 0.146161E-01 0.227E+00 1.47 1.0 T 3 -103.4764200 -0.147513E-01 0.461E-01 1.47 1.0 T 4 -103.4772370 -0.816921E-03 0.197E-01 1.47 1.0 T 5 -103.4773293 -0.923387E-04 0.939E-02 1.45 1.0 T 6 -103.4773566 -0.273363E-04 0.802E-02 1.47 1.0 T 7 -103.4773776 -0.209342E-04 0.155E-02 1.47 1.0 T 8 -103.4773796 -0.201714E-05 0.807E-03 1.47 1.3 T 9 -103.4773793 0.242152E-06 0.501E-03 1.47 2.1 T 10 -103.4773800 -0.645109E-06 0.147E-03 1.47 7.3 T 11 -103.4773800 -0.124309E-07 0.119E-03 1.47 9.0 T 12 -103.4773800 -0.424453E-08 0.491E-04 1.47 21.8 T 13 -103.4773800 -0.248764E-08 0.172E-04 1.47 62.5 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.044 sec * total energy : -102.0752175 Eh change -0.9751793E-02 Eh gradient norm : 0.0357256 Eh/α predicted -0.9098130E-02 ( -6.70%) displ. norm : 0.3101720 α lambda -0.5035708E-02 maximum displ.: 0.0852074 α in ANC's #29, #66, #45, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -103.5217047 -0.103522E+03 0.290E-01 1.52 0.0 T 2 -103.5171529 0.455184E-02 0.125E+00 1.50 1.0 T 3 -103.5218233 -0.467038E-02 0.202E-01 1.51 1.0 T 4 -103.5219288 -0.105562E-03 0.143E-01 1.51 1.0 T 5 -103.5219722 -0.433706E-04 0.997E-02 1.52 1.0 T 6 -103.5220061 -0.339108E-04 0.173E-02 1.52 1.0 T 7 -103.5220090 -0.288479E-05 0.696E-03 1.51 1.5 T 8 -103.5220102 -0.122465E-05 0.635E-03 1.51 1.7 T 9 -103.5220105 -0.297162E-06 0.297E-03 1.51 3.6 T 10 -103.5220107 -0.168871E-06 0.159E-03 1.51 6.7 T 11 -103.5220107 0.104166E-09 0.126E-03 1.51 8.5 T 12 -103.5220107 -0.135296E-07 0.436E-04 1.51 24.6 T 13 -103.5220107 -0.229311E-08 0.260E-04 1.51 41.3 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.043 sec * total energy : -102.0776162 Eh change -0.2398668E-02 Eh gradient norm : 0.0149376 Eh/α predicted -0.2760089E-02 ( 15.07%) displ. norm : 0.1914235 α lambda -0.1019330E-02 maximum displ.: 0.0542770 α in ANC's #14, #40, #16, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -103.5173511 -0.103517E+03 0.819E-02 1.50 0.0 T 2 -103.5170992 0.251990E-03 0.302E-01 1.51 1.0 T 3 -103.5173529 -0.253708E-03 0.640E-02 1.51 1.0 T 4 -103.5173635 -0.106513E-04 0.408E-02 1.51 1.0 T 5 -103.5173678 -0.432661E-05 0.201E-02 1.51 1.0 T 6 -103.5173698 -0.190682E-05 0.778E-03 1.51 1.4 T 7 -103.5173700 -0.265362E-06 0.309E-03 1.51 3.5 T 8 -103.5173701 -0.581272E-07 0.144E-03 1.51 7.5 T 9 -103.5173701 -0.744502E-08 0.666E-04 1.51 16.1 T 10 -103.5173701 -0.292674E-08 0.606E-04 1.51 17.7 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.043 sec * total energy : -102.0783863 Eh change -0.7701091E-03 Eh gradient norm : 0.0062411 Eh/α predicted -0.5283485E-03 ( -31.39%) displ. norm : 0.3813500 α lambda -0.1078711E-02 maximum displ.: 0.1186003 α in ANC's #14, #40, #18, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -103.5077021 -0.103508E+03 0.821E-02 1.48 0.0 T 2 -103.5075162 0.185894E-03 0.255E-01 1.49 1.0 T 3 -103.5077049 -0.188726E-03 0.741E-02 1.49 1.0 T 4 -103.5077131 -0.824288E-05 0.613E-02 1.49 1.0 T 5 -103.5077192 -0.609892E-05 0.320E-02 1.49 1.0 T 6 -103.5077228 -0.352995E-05 0.134E-02 1.49 1.0 T 7 -103.5077239 -0.117260E-05 0.270E-03 1.49 4.0 T 8 -103.5077240 -0.695509E-07 0.184E-03 1.49 5.8 T 9 -103.5077240 -0.165595E-07 0.670E-04 1.49 16.0 T 10 -103.5077240 -0.197984E-08 0.385E-04 1.49 27.9 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.043 sec * total energy : -102.0791558 Eh change -0.7695344E-03 Eh gradient norm : 0.0085651 Eh/α predicted -0.6177977E-03 ( -19.72%) displ. norm : 0.4046040 α lambda -0.7255501E-03 maximum displ.: 0.1318488 α in ANC's #14, #18, #5, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -103.5038669 -0.103504E+03 0.725E-02 1.47 0.0 T 2 -103.5038180 0.489089E-04 0.146E-01 1.47 1.0 T 3 -103.5038675 -0.494396E-04 0.635E-02 1.47 1.0 T 4 -103.5038537 0.137202E-04 0.905E-02 1.47 1.0 T 5 -103.5038769 -0.231212E-04 0.262E-02 1.48 1.0 T 6 -103.5038798 -0.289586E-05 0.111E-02 1.47 1.0 T 7 -103.5038805 -0.792303E-06 0.262E-03 1.47 4.1 T 8 -103.5038806 -0.796506E-07 0.143E-03 1.47 7.5 T 9 -103.5038806 -0.110771E-07 0.572E-04 1.47 18.7 T 10 -103.5038806 -0.336597E-08 0.393E-04 1.47 27.3 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.043 sec * total energy : -102.0797142 Eh change -0.5583781E-03 Eh gradient norm : 0.0117402 Eh/α predicted -0.4221691E-03 ( -24.39%) displ. norm : 0.4561407 α lambda -0.7566435E-03 maximum displ.: 0.1560937 α in ANC's #5, #18, #14, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -103.5047413 -0.103505E+03 0.935E-02 1.46 0.0 T 2 -103.5046547 0.865819E-04 0.202E-01 1.45 1.0 T 3 -103.5047541 -0.993756E-04 0.563E-02 1.45 1.0 T 4 -103.5047233 0.308322E-04 0.108E-01 1.45 1.0 T 5 -103.5047547 -0.313976E-04 0.343E-02 1.45 1.0 T 6 -103.5047607 -0.604026E-05 0.105E-02 1.45 1.0 T 7 -103.5047615 -0.777910E-06 0.336E-03 1.45 3.2 T 8 -103.5047616 -0.983419E-07 0.157E-03 1.45 6.8 T 9 -103.5047616 -0.152070E-07 0.729E-04 1.45 14.7 T 10 -103.5047616 -0.921281E-08 0.439E-04 1.45 24.4 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.043 sec * total energy : -102.0802994 Eh change -0.5851889E-03 Eh gradient norm : 0.0097329 Eh/α predicted -0.4570646E-03 ( -21.89%) displ. norm : 0.4415750 α lambda -0.6878427E-03 maximum displ.: 0.1738351 α in ANC's #5, #18, #14, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -103.5106921 -0.103511E+03 0.837E-02 1.44 0.0 T 2 -103.5106428 0.493396E-04 0.159E-01 1.43 1.0 T 3 -103.5107061 -0.633329E-04 0.396E-02 1.43 1.0 T 4 -103.5106902 0.159188E-04 0.730E-02 1.44 1.0 T 5 -103.5107039 -0.136759E-04 0.292E-02 1.43 1.0 T 6 -103.5107080 -0.413518E-05 0.100E-02 1.43 1.1 T 7 -103.5107086 -0.566037E-06 0.288E-03 1.43 3.7 T 8 -103.5107087 -0.974427E-07 0.145E-03 1.43 7.4 T 9 -103.5107087 -0.443958E-08 0.762E-04 1.43 14.1 T 10 -103.5107087 -0.980609E-08 0.400E-04 1.43 26.8 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.043 sec * total energy : -102.0808141 Eh change -0.5146781E-03 Eh gradient norm : 0.0049100 Eh/α predicted -0.4109855E-03 ( -20.15%) displ. norm : 0.4457346 α lambda -0.5078454E-03 maximum displ.: 0.1856731 α in ANC's #5, #18, #10, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -103.5145671 -0.103515E+03 0.850E-02 1.41 0.0 T 2 -103.5145015 0.655582E-04 0.170E-01 1.41 1.0 T 3 -103.5145690 -0.674333E-04 0.699E-02 1.41 1.0 T 4 -103.5145663 0.268702E-05 0.755E-02 1.41 1.0 T 5 -103.5145811 -0.147946E-04 0.149E-02 1.41 1.0 T 6 -103.5145830 -0.186989E-05 0.811E-03 1.41 1.3 T 7 -103.5145833 -0.376651E-06 0.225E-03 1.41 4.8 T 8 -103.5145834 -0.562096E-07 0.128E-03 1.41 8.4 T 9 -103.5145834 -0.202363E-09 0.702E-04 1.41 15.3 T 10 -103.5145834 -0.801280E-08 0.356E-04 1.41 30.1 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.043 sec * total energy : -102.0812020 Eh change -0.3879352E-03 Eh gradient norm : 0.0052712 Eh/α predicted -0.3043815E-03 ( -21.54%) displ. norm : 0.4761768 α lambda -0.4682423E-03 maximum displ.: 0.2045035 α in ANC's #5, #10, #2, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -103.5170104 -0.103517E+03 0.803E-02 1.39 0.0 T 2 -103.5169824 0.279411E-04 0.126E-01 1.39 1.0 T 3 -103.5170204 -0.379681E-04 0.402E-02 1.39 1.0 T 4 -103.5170006 0.197450E-04 0.736E-02 1.39 1.0 T 5 -103.5170208 -0.202040E-04 0.148E-02 1.39 1.0 T 6 -103.5170224 -0.153090E-05 0.508E-03 1.39 2.1 T 7 -103.5170225 -0.119559E-06 0.179E-03 1.39 6.0 T 8 -103.5170225 -0.215209E-07 0.114E-03 1.39 9.4 T 9 -103.5170225 -0.362591E-08 0.634E-04 1.39 16.9 T 10 -103.5170225 -0.515304E-08 0.355E-04 1.39 30.2 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.043 sec * total energy : -102.0815510 Eh change -0.3489992E-03 Eh gradient norm : 0.0067009 Eh/α predicted -0.2872607E-03 ( -17.69%) displ. norm : 0.4606421 α lambda -0.3970414E-03 maximum displ.: 0.2009361 α in ANC's #5, #10, #2, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -103.5161806 -0.103516E+03 0.756E-02 1.37 0.0 T 2 -103.5161617 0.188805E-04 0.106E-01 1.37 1.0 T 3 -103.5161882 -0.264543E-04 0.405E-02 1.37 1.0 T 4 -103.5161746 0.135118E-04 0.626E-02 1.38 1.0 T 5 -103.5161895 -0.148106E-04 0.969E-03 1.38 1.1 T 6 -103.5161906 -0.116484E-05 0.410E-03 1.38 2.6 T 7 -103.5161907 -0.625668E-07 0.139E-03 1.38 7.7 T 8 -103.5161907 -0.602439E-08 0.105E-03 1.38 10.3 T 9 -103.5161907 -0.757414E-08 0.754E-04 1.38 14.2 T 10 -103.5161907 -0.476169E-08 0.242E-04 1.38 44.3 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.043 sec * total energy : -102.0818413 Eh change -0.2902608E-03 Eh gradient norm : 0.0061861 Eh/α predicted -0.2406545E-03 ( -17.09%) displ. norm : 0.4361890 α lambda -0.3418600E-03 maximum displ.: 0.1924602 α in ANC's #5, #10, #2, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -103.5145821 -0.103515E+03 0.651E-02 1.36 0.0 T 2 -103.5145709 0.112644E-04 0.836E-02 1.36 1.0 T 3 -103.5145880 -0.171035E-04 0.373E-02 1.36 1.0 T 4 -103.5145884 -0.439692E-06 0.130E-02 1.37 1.0 T 5 -103.5145901 -0.165183E-05 0.880E-03 1.37 1.2 T 6 -103.5145902 -0.163507E-06 0.497E-03 1.37 2.2 T 7 -103.5145903 -0.919178E-07 0.206E-03 1.37 5.2 T 8 -103.5145903 -0.155644E-07 0.934E-04 1.37 11.5 T 9 -103.5145903 -0.598384E-08 0.635E-04 1.37 16.9 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.043 sec * total energy : -102.0820872 Eh change -0.2459223E-03 Eh gradient norm : 0.0046332 Eh/α predicted -0.2034522E-03 ( -17.27%) displ. norm : 0.4273424 α lambda -0.2942487E-03 maximum displ.: 0.1900995 α in ANC's #5, #10, #2, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -103.5119558 -0.103512E+03 0.638E-02 1.36 0.0 T 2 -103.5119081 0.477840E-04 0.119E-01 1.36 1.0 T 3 -103.5119557 -0.476840E-04 0.590E-02 1.36 1.0 T 4 -103.5119562 -0.488091E-06 0.521E-02 1.36 1.0 T 5 -103.5119640 -0.777534E-05 0.706E-03 1.36 1.5 T 6 -103.5119647 -0.738049E-06 0.477E-03 1.36 2.2 T 7 -103.5119648 -0.941544E-07 0.116E-03 1.36 9.3 T 8 -103.5119648 -0.895476E-08 0.925E-04 1.36 11.6 T 9 -103.5119649 -0.448711E-08 0.585E-04 1.36 18.3 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.043 sec * total energy : -102.0823021 Eh change -0.2149497E-03 Eh gradient norm : 0.0051601 Eh/α predicted -0.1739933E-03 ( -19.05%) displ. norm : 0.4205077 α lambda -0.3321368E-03 maximum displ.: 0.1767466 α in ANC's #2, #6, #5, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -103.5128173 -0.103513E+03 0.659E-02 1.37 0.0 T 2 -103.5127759 0.413755E-04 0.109E-01 1.37 1.0 T 3 -103.5128175 -0.415364E-04 0.599E-02 1.37 1.0 T 4 -103.5128220 -0.457029E-05 0.532E-02 1.37 1.0 T 5 -103.5128281 -0.606690E-05 0.505E-03 1.37 2.1 T 6 -103.5128287 -0.602305E-06 0.489E-03 1.37 2.2 T 7 -103.5128288 -0.127165E-06 0.949E-04 1.37 11.3 T 8 -103.5128288 -0.903340E-08 0.609E-04 1.37 17.6 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.043 sec * total energy : -102.0825435 Eh change -0.2413126E-03 Eh gradient norm : 0.0071841 Eh/α predicted -0.1954350E-03 ( -19.01%) displ. norm : 0.5436536 α lambda -0.3851742E-03 maximum displ.: 0.2445427 α in ANC's #2, #5, #10, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -103.5071752 -0.103507E+03 0.814E-02 1.37 0.0 T 2 -103.5070793 0.958768E-04 0.158E-01 1.37 1.0 T 3 -103.5071765 -0.971355E-04 0.807E-02 1.37 1.0 T 4 -103.5071884 -0.119964E-04 0.539E-02 1.37 1.0 T 5 -103.5071928 -0.433599E-05 0.752E-03 1.37 1.4 T 6 -103.5071945 -0.168036E-05 0.580E-03 1.37 1.8 T 7 -103.5071946 -0.160075E-06 0.137E-03 1.37 7.8 T 8 -103.5071946 -0.201564E-07 0.881E-04 1.37 12.2 T 9 -103.5071946 -0.447018E-08 0.590E-04 1.37 18.2 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.044 sec * total energy : -102.0827904 Eh change -0.2469863E-03 Eh gradient norm : 0.0091904 Eh/α predicted -0.2495101E-03 ( 1.02%) displ. norm : 0.4575397 α lambda -0.5028644E-03 maximum displ.: 0.1795414 α in ANC's #2, #18, #6, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -103.5147565 -0.103515E+03 0.904E-02 1.39 0.0 T 2 -103.5146474 0.109107E-03 0.181E-01 1.39 1.0 T 3 -103.5147607 -0.113347E-03 0.816E-02 1.39 1.0 T 4 -103.5147765 -0.157459E-04 0.486E-02 1.39 1.0 T 5 -103.5147799 -0.336276E-05 0.915E-03 1.39 1.2 T 6 -103.5147812 -0.130788E-05 0.706E-03 1.39 1.5 T 7 -103.5147814 -0.225432E-06 0.122E-03 1.39 8.8 T 8 -103.5147814 -0.321958E-07 0.835E-04 1.39 12.8 T 9 -103.5147814 -0.594784E-08 0.679E-04 1.39 15.8 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.044 sec * total energy : -102.0830241 Eh change -0.2337011E-03 Eh gradient norm : 0.0087040 Eh/α predicted -0.3040774E-03 ( 30.11%) displ. norm : 0.3743861 α lambda -0.2988233E-03 maximum displ.: 0.1721286 α in ANC's #2, #5, #10, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -103.5130408 -0.103513E+03 0.520E-02 1.38 0.0 T 2 -103.5130004 0.404086E-04 0.116E-01 1.38 1.0 T 3 -103.5130451 -0.446812E-04 0.363E-02 1.38 1.0 T 4 -103.5130419 0.320152E-05 0.360E-02 1.38 1.0 T 5 -103.5130471 -0.521018E-05 0.801E-03 1.38 1.3 T 6 -103.5130480 -0.853579E-06 0.274E-03 1.38 3.9 T 7 -103.5130480 -0.634725E-07 0.130E-03 1.38 8.2 T 8 -103.5130480 -0.610936E-08 0.687E-04 1.38 15.6 T 9 -103.5130480 -0.562657E-08 0.386E-04 1.38 27.8 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.043 sec * total energy : -102.0832383 Eh change -0.2141817E-03 Eh gradient norm : 0.0052309 Eh/α predicted -0.1703693E-03 ( -20.46%) displ. norm : 0.3642429 α lambda -0.2942439E-03 maximum displ.: 0.1782816 α in ANC's #2, #5, #10, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -103.5150526 -0.103515E+03 0.432E-02 1.37 0.0 T 2 -103.5150386 0.139877E-04 0.803E-02 1.37 1.0 T 3 -103.5150550 -0.163823E-04 0.333E-02 1.37 1.0 T 4 -103.5150534 0.158361E-05 0.270E-02 1.37 1.0 T 5 -103.5150573 -0.381481E-05 0.882E-03 1.37 1.2 T 6 -103.5150580 -0.700434E-06 0.166E-03 1.37 6.5 T 7 -103.5150580 -0.396413E-07 0.145E-03 1.37 7.4 T 8 -103.5150580 -0.112321E-08 0.667E-04 1.37 16.1 T 9 -103.5150580 -0.754696E-08 0.370E-04 1.37 29.0 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.043 sec * total energy : -102.0834222 Eh change -0.1838796E-03 Eh gradient norm : 0.0051367 Eh/α predicted -0.1666439E-03 ( -9.37%) displ. norm : 0.5030390 α lambda -0.2428901E-03 maximum displ.: 0.2410644 α in ANC's #2, #5, #10, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -103.5117752 -0.103512E+03 0.639E-02 1.35 0.0 T 2 -103.5117700 0.522922E-05 0.700E-02 1.35 1.0 T 3 -103.5117707 -0.706987E-06 0.676E-02 1.35 1.0 T 4 -103.5117675 0.315508E-05 0.623E-02 1.36 1.0 T 5 -103.5117818 -0.142392E-04 0.110E-02 1.36 1.0 T 6 -103.5117828 -0.109040E-05 0.440E-03 1.36 2.4 T 7 -103.5117829 -0.878861E-07 0.115E-03 1.36 9.3 T 8 -103.5117829 0.265153E-08 0.961E-04 1.36 11.2 T 9 -103.5117829 -0.150103E-07 0.548E-04 1.36 19.6 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.044 sec * total energy : -102.0835727 Eh change -0.1504437E-03 Eh gradient norm : 0.0066792 Eh/α predicted -0.1521786E-03 ( 1.15%) displ. norm : 0.2973928 α lambda -0.2057551E-03 maximum displ.: 0.1435887 α in ANC's #2, #9, #5, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -103.5152015 -0.103515E+03 0.339E-02 1.35 0.0 T 2 -103.5152024 -0.881913E-06 0.263E-02 1.36 1.0 T 3 -103.5152021 0.269956E-06 0.285E-02 1.36 1.0 T 4 -103.5152011 0.103179E-05 0.246E-02 1.36 1.0 T 5 -103.5152039 -0.275954E-05 0.873E-03 1.36 1.2 T 6 -103.5152045 -0.621283E-06 0.151E-03 1.36 7.1 T 7 -103.5152045 -0.150633E-07 0.114E-03 1.36 9.4 T 8 -103.5152045 0.123616E-08 0.638E-04 1.36 16.8 T 9 -103.5152045 -0.585693E-08 0.320E-04 1.36 33.5 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.044 sec * total energy : -102.0837101 Eh change -0.1374746E-03 Eh gradient norm : 0.0054102 Eh/α predicted -0.1119824E-03 ( -18.54%) displ. norm : 0.4095365 α lambda -0.1955649E-03 maximum displ.: 0.2068816 α in ANC's #2, #5, #10, ... * RMSD in coord.: 0.6900188 α energy gain -0.1824440E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.1749032867690537E-002 Lowest eigenvalues of input Hessian 0.010000 0.011527 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.011769 0.011927 0.011961 0.011989 0.012171 0.012371 0.012528 0.012661 0.012918 0.013213 Highest eigenvalues 1.526611 1.528718 1.535232 1.904241 1.919060 1.929549 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -103.5155401 -0.103516E+03 0.501E-02 1.36 0.0 T 2 -103.5155109 0.291725E-04 0.106E-01 1.35 1.0 T 3 -103.5155432 -0.323044E-04 0.347E-02 1.36 1.0 T 4 -103.5155412 0.195387E-05 0.327E-02 1.36 1.0 T 5 -103.5155455 -0.427294E-05 0.821E-03 1.36 1.3 T 6 -103.5155462 -0.730778E-06 0.292E-03 1.36 3.7 T 7 -103.5155463 -0.321468E-07 0.102E-03 1.36 10.5 T 8 -103.5155463 0.721252E-08 0.954E-04 1.36 11.2 T 9 -103.5155463 -0.137906E-07 0.543E-04 1.36 19.7 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.043 sec * total energy : -102.0838354 Eh change -0.1252555E-03 Eh gradient norm : 0.0065666 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0622080 α lambda -0.1119706E-03 maximum displ.: 0.0320930 α in ANC's #2, #3, #43, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -103.5156796 -0.103516E+03 0.352E-02 1.36 0.0 T 2 -103.5156363 0.432591E-04 0.125E-01 1.36 1.0 T 3 -103.5156831 -0.467539E-04 0.120E-02 1.36 1.0 T 4 -103.5156834 -0.304931E-06 0.912E-03 1.36 1.2 T 5 -103.5156835 -0.148875E-06 0.240E-03 1.36 4.5 T 6 -103.5156836 -0.127634E-06 0.159E-03 1.36 6.7 T 7 -103.5156837 -0.989704E-08 0.734E-04 1.36 14.6 T 8 -103.5156837 -0.414697E-08 0.301E-04 1.36 35.6 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.044 sec * total energy : -102.0839218 Eh change -0.8638809E-04 Eh gradient norm : 0.0023075 Eh/α predicted -0.5743348E-04 ( -33.52%) displ. norm : 0.1466252 α lambda -0.1364185E-03 maximum displ.: 0.0841582 α in ANC's #2, #3, #43, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -103.5157272 -0.103516E+03 0.333E-02 1.37 0.0 T 2 -103.5157048 0.224389E-04 0.944E-02 1.37 1.0 T 3 -103.5157302 -0.253803E-04 0.179E-02 1.37 1.0 T 4 -103.5157301 0.890027E-07 0.185E-02 1.37 1.0 T 5 -103.5157308 -0.770470E-06 0.344E-03 1.37 3.1 T 6 -103.5157311 -0.252737E-06 0.320E-03 1.37 3.4 T 7 -103.5157311 -0.325789E-07 0.877E-04 1.37 12.2 T 8 -103.5157312 -0.178209E-07 0.503E-04 1.37 21.3 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.044 sec * total energy : -102.0840100 Eh change -0.8827063E-04 Eh gradient norm : 0.0038163 Eh/α predicted -0.6967918E-04 ( -21.06%) displ. norm : 0.1423483 α lambda -0.7961116E-04 maximum displ.: 0.0876027 α in ANC's #2, #3, #7, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -103.5156252 -0.103516E+03 0.517E-02 1.37 0.0 T 2 -103.5155339 0.912854E-04 0.181E-01 1.36 1.0 T 3 -103.5156322 -0.983127E-04 0.188E-02 1.36 1.0 T 4 -103.5156331 -0.940231E-06 0.119E-02 1.36 1.0 T 5 -103.5156332 -0.433755E-07 0.285E-03 1.37 3.8 T 6 -103.5156335 -0.316810E-06 0.265E-03 1.36 4.0 T 7 -103.5156335 -0.398143E-07 0.839E-04 1.36 12.8 T 8 -103.5156336 -0.991412E-08 0.377E-04 1.36 28.4 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.044 sec * total energy : -102.0840729 Eh change -0.6283746E-04 Eh gradient norm : 0.0048666 Eh/α predicted -0.4061900E-04 ( -35.36%) displ. norm : 0.2234706 α lambda -0.1205173E-03 maximum displ.: 0.1372712 α in ANC's #2, #3, #7, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -103.5155947 -0.103516E+03 0.460E-02 1.37 0.0 T 2 -103.5155359 0.587661E-04 0.144E-01 1.36 1.0 T 3 -103.5155998 -0.638271E-04 0.229E-02 1.37 1.0 T 4 -103.5156007 -0.889116E-06 0.157E-02 1.37 1.0 T 5 -103.5156009 -0.267140E-06 0.469E-03 1.37 2.3 T 6 -103.5156012 -0.273431E-06 0.336E-03 1.37 3.2 T 7 -103.5156012 -0.357946E-07 0.810E-04 1.37 13.2 T 8 -103.5156013 -0.150276E-07 0.702E-04 1.37 15.3 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.044 sec * total energy : -102.0841733 Eh change -0.1004309E-03 Eh gradient norm : 0.0040752 Eh/α predicted -0.6327164E-04 ( -37.00%) displ. norm : 0.3140523 α lambda -0.1614940E-03 maximum displ.: 0.1999483 α in ANC's #2, #3, #7, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -103.5155243 -0.103516E+03 0.663E-02 1.37 0.0 T 2 -103.5154023 0.122037E-03 0.209E-01 1.36 1.0 T 3 -103.5155350 -0.132761E-03 0.328E-02 1.36 1.0 T 4 -103.5155374 -0.235602E-05 0.190E-02 1.37 1.0 T 5 -103.5155375 -0.857061E-07 0.730E-03 1.37 1.5 T 6 -103.5155382 -0.677742E-06 0.460E-03 1.37 2.3 T 7 -103.5155382 -0.726629E-07 0.107E-03 1.37 10.0 T 8 -103.5155383 -0.215196E-07 0.108E-03 1.37 9.9 T 9 -103.5155383 -0.931013E-08 0.616E-04 1.37 17.4 T 10 -103.5155383 -0.446559E-08 0.210E-04 1.37 51.1 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.044 sec * total energy : -102.0843059 Eh change -0.1325846E-03 Eh gradient norm : 0.0025808 Eh/α predicted -0.8872750E-04 ( -33.08%) displ. norm : 0.3596046 α lambda -0.1601872E-03 maximum displ.: 0.2375140 α in ANC's #2, #3, #7, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -103.5155003 -0.103516E+03 0.631E-02 1.37 0.0 T 2 -103.5154087 0.915820E-04 0.181E-01 1.37 1.0 T 3 -103.5155092 -0.100528E-03 0.370E-02 1.37 1.0 T 4 -103.5155120 -0.274954E-05 0.210E-02 1.37 1.0 T 5 -103.5155122 -0.195064E-06 0.959E-03 1.37 1.1 T 6 -103.5155129 -0.703141E-06 0.460E-03 1.37 2.3 T 7 -103.5155130 -0.859883E-07 0.113E-03 1.37 9.5 T 8 -103.5155130 -0.173836E-07 0.115E-03 1.37 9.3 T 9 -103.5155130 -0.134710E-07 0.574E-04 1.37 18.7 T 10 -103.5155130 -0.285290E-08 0.259E-04 1.37 41.3 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.044 sec * total energy : -102.0844391 Eh change -0.1331774E-03 Eh gradient norm : 0.0029726 Eh/α predicted -0.9045299E-04 ( -32.08%) displ. norm : 0.3200229 α lambda -0.1423466E-03 maximum displ.: 0.2185210 α in ANC's #2, #3, #7, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -103.5159430 -0.103516E+03 0.589E-02 1.38 0.0 T 2 -103.5158665 0.764989E-04 0.170E-01 1.37 1.0 T 3 -103.5159507 -0.842530E-04 0.330E-02 1.37 1.0 T 4 -103.5159531 -0.238596E-05 0.186E-02 1.37 1.0 T 5 -103.5159532 -0.433872E-07 0.820E-03 1.38 1.3 T 6 -103.5159539 -0.743419E-06 0.396E-03 1.37 2.7 T 7 -103.5159540 -0.526655E-07 0.100E-03 1.37 10.7 T 8 -103.5159540 -0.194004E-07 0.110E-03 1.37 9.7 T 9 -103.5159540 -0.833997E-08 0.585E-04 1.37 18.3 T 10 -103.5159540 -0.357900E-08 0.231E-04 1.37 46.4 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.044 sec * total energy : -102.0845626 Eh change -0.1235148E-03 Eh gradient norm : 0.0035161 Eh/α predicted -0.7846394E-04 ( -36.47%) displ. norm : 0.3041781 α lambda -0.1469878E-03 maximum displ.: 0.2117911 α in ANC's #2, #3, #16, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -103.5166122 -0.103517E+03 0.501E-02 1.38 0.0 T 2 -103.5165677 0.444540E-04 0.132E-01 1.37 1.0 T 3 -103.5166177 -0.499580E-04 0.303E-02 1.38 1.0 T 4 -103.5166195 -0.180792E-05 0.185E-02 1.38 1.0 T 5 -103.5166196 -0.134032E-06 0.808E-03 1.38 1.3 T 6 -103.5166203 -0.688312E-06 0.350E-03 1.38 3.1 T 7 -103.5166204 -0.467173E-07 0.952E-04 1.38 11.3 T 8 -103.5166204 -0.181798E-07 0.999E-04 1.38 10.7 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.044 sec * total energy : -102.0846907 Eh change -0.1281193E-03 Eh gradient norm : 0.0034214 Eh/α predicted -0.8029704E-04 ( -37.33%) displ. norm : 0.3040107 α lambda -0.1546122E-03 maximum displ.: 0.2119680 α in ANC's #2, #3, #11, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -103.5171282 -0.103517E+03 0.525E-02 1.39 0.0 T 2 -103.5170860 0.422649E-04 0.133E-01 1.38 1.0 T 3 -103.5171341 -0.481170E-04 0.301E-02 1.38 1.0 T 4 -103.5171355 -0.136648E-05 0.223E-02 1.38 1.0 T 5 -103.5171360 -0.524968E-06 0.688E-03 1.39 1.6 T 6 -103.5171368 -0.843830E-06 0.336E-03 1.38 3.2 T 7 -103.5171369 -0.406958E-07 0.984E-04 1.38 10.9 T 8 -103.5171369 -0.136297E-07 0.966E-04 1.38 11.1 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.044 sec * total energy : -102.0848252 Eh change -0.1345119E-03 Eh gradient norm : 0.0029104 Eh/α predicted -0.8445723E-04 ( -37.21%) displ. norm : 0.3365454 α lambda -0.1720926E-03 maximum displ.: 0.2311747 α in ANC's #2, #3, #11, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -103.5174778 -0.103517E+03 0.561E-02 1.39 0.0 T 2 -103.5174388 0.389761E-04 0.132E-01 1.38 1.0 T 3 -103.5174843 -0.455044E-04 0.318E-02 1.39 1.0 T 4 -103.5174844 -0.605590E-07 0.305E-02 1.39 1.0 T 5 -103.5174862 -0.181572E-05 0.725E-03 1.39 1.5 T 6 -103.5174872 -0.997984E-06 0.348E-03 1.39 3.1 T 7 -103.5174872 -0.493646E-07 0.112E-03 1.39 9.5 T 8 -103.5174872 -0.108931E-07 0.102E-03 1.39 10.5 T 9 -103.5174872 -0.599175E-08 0.619E-04 1.39 17.3 T 10 -103.5174873 -0.349077E-08 0.205E-04 1.39 52.3 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.044 sec * total energy : -102.0849722 Eh change -0.1470008E-03 Eh gradient norm : 0.0027891 Eh/α predicted -0.9579374E-04 ( -34.83%) displ. norm : 0.3833091 α lambda -0.1849969E-03 maximum displ.: 0.2564384 α in ANC's #2, #3, #11, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -103.5173366 -0.103517E+03 0.674E-02 1.39 0.0 T 2 -103.5172829 0.536730E-04 0.156E-01 1.38 1.0 T 3 -103.5173453 -0.623923E-04 0.369E-02 1.38 1.0 T 4 -103.5173437 0.161408E-05 0.407E-02 1.39 1.0 T 5 -103.5173480 -0.426643E-05 0.705E-03 1.39 1.5 T 6 -103.5173491 -0.114637E-05 0.333E-03 1.38 3.2 T 7 -103.5173492 -0.472158E-07 0.162E-03 1.38 6.6 T 8 -103.5173492 -0.108370E-07 0.103E-03 1.38 10.5 T 9 -103.5173492 -0.963841E-08 0.719E-04 1.38 14.9 T 10 -103.5173492 -0.395106E-08 0.243E-04 1.38 44.1 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.044 sec * total energy : -102.0851246 Eh change -0.1523951E-03 Eh gradient norm : 0.0028502 Eh/α predicted -0.1060912E-03 ( -30.38%) displ. norm : 0.4150884 α lambda -0.1784179E-03 maximum displ.: 0.2671340 α in ANC's #2, #11, #3, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -103.5172222 -0.103517E+03 0.721E-02 1.38 0.0 T 2 -103.5171745 0.476611E-04 0.152E-01 1.37 1.0 T 3 -103.5172317 -0.571503E-04 0.391E-02 1.37 1.0 T 4 -103.5172250 0.667599E-05 0.541E-02 1.37 1.0 T 5 -103.5172343 -0.934082E-05 0.767E-03 1.37 1.4 T 6 -103.5172356 -0.124432E-05 0.307E-03 1.37 3.5 T 7 -103.5172356 -0.364957E-07 0.208E-03 1.37 5.2 T 8 -103.5172356 -0.174523E-07 0.904E-04 1.37 11.9 T 9 -103.5172356 -0.897602E-08 0.651E-04 1.37 16.5 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.044 sec * total energy : -102.0852618 Eh change -0.1371693E-03 Eh gradient norm : 0.0032406 Eh/α predicted -0.1045812E-03 ( -23.76%) displ. norm : 0.3940898 α lambda -0.1491603E-03 maximum displ.: 0.2395033 α in ANC's #2, #11, #3, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -103.5171068 -0.103517E+03 0.700E-02 1.36 0.0 T 2 -103.5170654 0.413340E-04 0.144E-01 1.35 1.0 T 3 -103.5171151 -0.496712E-04 0.384E-02 1.36 1.0 T 4 -103.5171057 0.943303E-05 0.575E-02 1.36 1.0 T 5 -103.5171177 -0.120119E-04 0.774E-03 1.36 1.4 T 6 -103.5171188 -0.111101E-05 0.376E-03 1.36 2.8 T 7 -103.5171188 -0.549660E-07 0.143E-03 1.36 7.5 T 8 -103.5171188 -0.424478E-09 0.133E-03 1.36 8.0 T 9 -103.5171189 -0.104313E-07 0.667E-04 1.36 16.1 T 10 -103.5171189 -0.322343E-08 0.279E-04 1.36 38.5 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.044 sec * total energy : -102.0853727 Eh change -0.1109124E-03 Eh gradient norm : 0.0033069 Eh/α predicted -0.8616624E-04 ( -22.31%) displ. norm : 0.3185546 α lambda -0.1308057E-03 maximum displ.: 0.1635307 α in ANC's #2, #11, #5, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -103.5176175 -0.103518E+03 0.548E-02 1.35 0.0 T 2 -103.5176044 0.131299E-04 0.904E-02 1.35 1.0 T 3 -103.5176229 -0.185096E-04 0.311E-02 1.35 1.0 T 4 -103.5176108 0.121165E-04 0.544E-02 1.35 1.0 T 5 -103.5176239 -0.131193E-04 0.847E-03 1.35 1.3 T 6 -103.5176247 -0.836749E-06 0.443E-03 1.35 2.4 T 7 -103.5176248 -0.838842E-07 0.929E-04 1.35 11.5 T 8 -103.5176248 0.266566E-08 0.106E-03 1.35 10.1 T 9 -103.5176248 -0.748501E-08 0.551E-04 1.35 19.5 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.044 sec * total energy : -102.0854711 Eh change -0.9838693E-04 Eh gradient norm : 0.0028130 Eh/α predicted -0.7204187E-04 ( -26.78%) displ. norm : 0.2980674 α lambda -0.1314818E-03 maximum displ.: 0.1433629 α in ANC's #11, #2, #4, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -103.5177638 -0.103518E+03 0.562E-02 1.35 0.0 T 2 -103.5177463 0.175769E-04 0.102E-01 1.35 1.0 T 3 -103.5177688 -0.225711E-04 0.329E-02 1.35 1.0 T 4 -103.5177587 0.101458E-04 0.511E-02 1.35 1.0 T 5 -103.5177706 -0.118717E-04 0.924E-03 1.35 1.2 T 6 -103.5177713 -0.776946E-06 0.493E-03 1.35 2.2 T 7 -103.5177715 -0.122997E-06 0.824E-04 1.35 13.0 T 8 -103.5177715 -0.900371E-09 0.863E-04 1.35 12.4 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.044 sec * total energy : -102.0855673 Eh change -0.9619078E-04 Eh gradient norm : 0.0026574 Eh/α predicted -0.7158237E-04 ( -25.58%) displ. norm : 0.3063758 α lambda -0.1166601E-03 maximum displ.: 0.1391007 α in ANC's #11, #2, #4, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -103.5171567 -0.103517E+03 0.534E-02 1.34 0.0 T 2 -103.5171461 0.105390E-04 0.800E-02 1.34 1.0 T 3 -103.5171620 -0.159249E-04 0.283E-02 1.34 1.0 T 4 -103.5171519 0.101319E-04 0.484E-02 1.34 1.0 T 5 -103.5171623 -0.104138E-04 0.101E-02 1.34 1.1 T 6 -103.5171631 -0.758574E-06 0.461E-03 1.34 2.3 T 7 -103.5171632 -0.130994E-06 0.782E-04 1.34 13.7 T 8 -103.5171632 -0.340420E-08 0.782E-04 1.34 13.7 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.044 sec * total energy : -102.0856533 Eh change -0.8607493E-04 Eh gradient norm : 0.0033899 Eh/α predicted -0.6380764E-04 ( -25.87%) displ. norm : 0.3366380 α lambda -0.1320850E-03 maximum displ.: 0.1384485 α in ANC's #11, #2, #7, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -103.5166664 -0.103517E+03 0.571E-02 1.34 0.0 T 2 -103.5166529 0.135031E-04 0.836E-02 1.34 1.0 T 3 -103.5166717 -0.187814E-04 0.297E-02 1.34 1.0 T 4 -103.5166636 0.806768E-05 0.426E-02 1.34 1.0 T 5 -103.5166719 -0.828101E-05 0.124E-02 1.34 1.0 T 6 -103.5166728 -0.835356E-06 0.428E-03 1.34 2.5 T 7 -103.5166729 -0.129925E-06 0.771E-04 1.34 13.9 T 8 -103.5166729 -0.472930E-08 0.791E-04 1.34 13.6 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.044 sec * total energy : -102.0857522 Eh change -0.9886363E-04 Eh gradient norm : 0.0037737 Eh/α predicted -0.7352860E-04 ( -25.63%) displ. norm : 0.3480847 α lambda -0.1604084E-03 maximum displ.: 0.1407118 α in ANC's #7, #11, #2, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -103.5170182 -0.103517E+03 0.556E-02 1.33 0.0 T 2 -103.5170040 0.141911E-04 0.756E-02 1.34 1.0 T 3 -103.5170222 -0.181819E-04 0.307E-02 1.33 1.0 T 4 -103.5170180 0.414550E-05 0.406E-02 1.33 1.0 T 5 -103.5170229 -0.487091E-05 0.106E-02 1.33 1.0 T 6 -103.5170239 -0.998523E-06 0.330E-03 1.33 3.2 T 7 -103.5170240 -0.511827E-07 0.793E-04 1.33 13.5 T 8 -103.5170240 -0.199403E-07 0.665E-04 1.33 16.1 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.044 sec * total energy : -102.0858770 Eh change -0.1247609E-03 Eh gradient norm : 0.0031832 Eh/α predicted -0.8992331E-04 ( -27.92%) displ. norm : 0.4940849 α lambda -0.1812740E-03 maximum displ.: 0.2179985 α in ANC's #2, #7, #11, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -103.5149929 -0.103515E+03 0.730E-02 1.32 0.0 T 2 -103.5149679 0.249411E-04 0.990E-02 1.32 1.0 T 3 -103.5149985 -0.305202E-04 0.448E-02 1.32 1.0 T 4 -103.5149849 0.135906E-04 0.766E-02 1.31 1.0 T 5 -103.5150011 -0.162586E-04 0.103E-02 1.31 1.0 T 6 -103.5150030 -0.191776E-05 0.477E-03 1.32 2.2 T 7 -103.5150031 -0.495806E-07 0.124E-03 1.32 8.6 T 8 -103.5150031 -0.453037E-07 0.930E-04 1.32 11.5 T 9 -103.5150031 -0.390526E-08 0.545E-04 1.32 19.7 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.044 sec * total energy : -102.0860211 Eh change -0.1440928E-03 Eh gradient norm : 0.0047871 Eh/α predicted -0.1127646E-03 ( -21.74%) displ. norm : 0.4208222 α lambda -0.2213631E-03 maximum displ.: 0.1866031 α in ANC's #7, #2, #1, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -103.5189164 -0.103519E+03 0.680E-02 1.33 0.0 T 2 -103.5188858 0.306394E-04 0.112E-01 1.33 1.0 T 3 -103.5189239 -0.380948E-04 0.466E-02 1.33 1.0 T 4 -103.5189171 0.679707E-05 0.657E-02 1.32 1.0 T 5 -103.5189281 -0.109756E-04 0.100E-02 1.32 1.1 T 6 -103.5189297 -0.161492E-05 0.511E-03 1.32 2.1 T 7 -103.5189297 -0.519225E-07 0.224E-03 1.32 4.8 T 8 -103.5189298 -0.775356E-07 0.710E-04 1.32 15.1 T 9 -103.5189298 -0.186814E-08 0.599E-04 1.32 17.9 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.044 sec * total energy : -102.0861194 Eh change -0.9837284E-04 Eh gradient norm : 0.0048393 Eh/α predicted -0.1302878E-03 ( 32.44%) displ. norm : 0.5263256 α lambda -0.1888810E-03 maximum displ.: 0.2683449 α in ANC's #2, #11, #1, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -103.5141500 -0.103514E+03 0.765E-02 1.28 0.0 T 2 -103.5141330 0.170254E-04 0.107E-01 1.28 1.0 T 3 -103.5141571 -0.241301E-04 0.529E-02 1.28 1.0 T 4 -103.5141318 0.252973E-04 0.749E-02 1.28 1.0 T 5 -103.5141599 -0.280507E-04 0.111E-02 1.28 1.0 T 6 -103.5141627 -0.276859E-05 0.605E-03 1.28 1.8 T 7 -103.5141628 -0.109496E-06 0.122E-03 1.28 8.8 T 8 -103.5141628 -0.255259E-07 0.106E-03 1.28 10.1 T 9 -103.5141628 -0.911342E-08 0.744E-04 1.28 14.4 T 10 -103.5141628 -0.269837E-08 0.289E-04 1.28 37.1 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.044 sec * total energy : -102.0861958 Eh change -0.7640606E-04 Eh gradient norm : 0.0079452 Eh/α predicted -0.1206041E-03 ( 57.85%) displ. norm : 0.1482337 α lambda -0.1773753E-03 maximum displ.: 0.0669916 α in ANC's #12, #13, #7, ... * RMSD in coord.: 0.5952386 α energy gain -0.2485717E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0322584365599336E-002 Lowest eigenvalues of input Hessian 0.010000 0.010294 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010460 0.010618 0.010787 0.010843 0.010863 0.011254 0.011277 0.011483 0.011883 0.011968 Highest eigenvalues 1.528625 1.531249 1.533454 1.901295 1.908621 1.920299 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -103.5181183 -0.103518E+03 0.307E-02 1.29 0.0 T 2 -103.5180974 0.209009E-04 0.770E-02 1.29 1.0 T 3 -103.5181214 -0.239935E-04 0.172E-02 1.29 1.0 T 4 -103.5181210 0.417179E-06 0.181E-02 1.29 1.0 T 5 -103.5181218 -0.756624E-06 0.571E-03 1.29 1.9 T 6 -103.5181221 -0.308547E-06 0.267E-03 1.29 4.0 T 7 -103.5181221 -0.290209E-07 0.483E-04 1.29 22.2 T 8 -103.5181221 -0.330388E-09 0.581E-04 1.29 18.5 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.044 sec * total energy : -102.0863185 Eh change -0.1226670E-03 Eh gradient norm : 0.0052153 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0580720 α lambda -0.7031944E-04 maximum displ.: 0.0195847 α in ANC's #4, #36, #3, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -103.5191774 -0.103519E+03 0.118E-02 1.30 0.0 T 2 -103.5191772 0.209561E-06 0.148E-02 1.30 1.0 T 3 -103.5191779 -0.701053E-06 0.707E-03 1.30 1.5 T 4 -103.5191777 0.199698E-06 0.936E-03 1.30 1.1 T 5 -103.5191780 -0.290869E-06 0.190E-03 1.30 5.6 T 6 -103.5191780 -0.259355E-07 0.159E-03 1.30 6.8 T 7 -103.5191780 -0.121047E-07 0.335E-04 1.30 32.0 T 8 -103.5191780 -0.393172E-09 0.275E-04 1.30 39.0 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.044 sec * total energy : -102.0863827 Eh change -0.6423719E-04 Eh gradient norm : 0.0014071 Eh/α predicted -0.4200462E-04 ( -34.61%) displ. norm : 0.2334598 α lambda -0.1248440E-03 maximum displ.: 0.0873837 α in ANC's #4, #36, #3, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -103.5204878 -0.103520E+03 0.347E-02 1.32 0.0 T 2 -103.5204850 0.280380E-05 0.464E-02 1.32 1.0 T 3 -103.5204894 -0.431789E-05 0.299E-02 1.32 1.0 T 4 -103.5204884 0.933456E-06 0.250E-02 1.31 1.0 T 5 -103.5204914 -0.298938E-05 0.461E-03 1.32 2.3 T 6 -103.5204917 -0.260189E-06 0.141E-03 1.32 7.6 T 7 -103.5204917 -0.590417E-07 0.740E-04 1.32 14.5 T 8 -103.5204917 -0.847763E-09 0.591E-04 1.32 18.1 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.044 sec * total energy : -102.0864869 Eh change -0.1041159E-03 Eh gradient norm : 0.0070770 Eh/α predicted -0.6393797E-04 ( -38.59%) displ. norm : 0.1499041 α lambda -0.9684458E-04 maximum displ.: 0.0602602 α in ANC's #4, #36, #5, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -103.5198595 -0.103520E+03 0.256E-02 1.31 0.0 T 2 -103.5198527 0.683861E-05 0.538E-02 1.31 1.0 T 3 -103.5198605 -0.780445E-05 0.148E-02 1.31 1.0 T 4 -103.5198591 0.134756E-05 0.205E-02 1.31 1.0 T 5 -103.5198609 -0.180016E-05 0.329E-03 1.31 3.3 T 6 -103.5198610 -0.969839E-07 0.152E-03 1.31 7.1 T 7 -103.5198610 -0.862990E-08 0.495E-04 1.31 21.7 T 8 -103.5198610 -0.343684E-08 0.442E-04 1.31 24.2 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.044 sec * total energy : -102.0865701 Eh change -0.8322311E-04 Eh gradient norm : 0.0064894 Eh/α predicted -0.4951769E-04 ( -40.50%) displ. norm : 0.4932496 α lambda -0.3132019E-03 maximum displ.: 0.1992119 α in ANC's #4, #36, #5, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -103.5157784 -0.103516E+03 0.618E-02 1.29 0.0 T 2 -103.5157727 0.567214E-05 0.723E-02 1.29 1.0 T 3 -103.5157792 -0.645607E-05 0.563E-02 1.29 1.0 T 4 -103.5157720 0.715716E-05 0.461E-02 1.29 1.0 T 5 -103.5157861 -0.140447E-04 0.557E-03 1.29 1.9 T 6 -103.5157872 -0.113253E-05 0.402E-03 1.29 2.7 T 7 -103.5157874 -0.199948E-06 0.206E-03 1.29 5.2 T 8 -103.5157874 -0.388791E-07 0.745E-04 1.29 14.4 T 9 -103.5157875 -0.345302E-08 0.834E-04 1.29 12.9 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.044 sec * total energy : -102.0867636 Eh change -0.1935232E-03 Eh gradient norm : 0.0085251 Eh/α predicted -0.1947041E-03 ( 0.61%) displ. norm : 0.1763614 α lambda -0.2029016E-03 maximum displ.: 0.0802759 α in ANC's #4, #10, #5, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -103.5162388 -0.103516E+03 0.266E-02 1.28 0.0 T 2 -103.5162327 0.610574E-05 0.537E-02 1.28 1.0 T 3 -103.5162402 -0.754916E-05 0.159E-02 1.28 1.0 T 4 -103.5162388 0.135787E-05 0.185E-02 1.28 1.0 T 5 -103.5162407 -0.187738E-05 0.300E-03 1.28 3.6 T 6 -103.5162409 -0.210325E-06 0.213E-03 1.28 5.0 T 7 -103.5162409 -0.869476E-08 0.970E-04 1.28 11.1 T 8 -103.5162410 -0.136585E-07 0.376E-04 1.28 28.5 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.044 sec * total energy : -102.0869246 Eh change -0.1609868E-03 Eh gradient norm : 0.0065211 Eh/α predicted -0.1046435E-03 ( -35.00%) displ. norm : 0.4025818 α lambda -0.3407078E-03 maximum displ.: 0.1864395 α in ANC's #4, #10, #6, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -103.5166573 -0.103517E+03 0.447E-02 1.27 0.0 T 2 -103.5166585 -0.116730E-05 0.420E-02 1.27 1.0 T 3 -103.5166599 -0.145363E-05 0.435E-02 1.27 1.0 T 4 -103.5166577 0.225635E-05 0.315E-02 1.27 1.0 T 5 -103.5166640 -0.636707E-05 0.102E-02 1.27 1.0 T 6 -103.5166652 -0.114382E-05 0.371E-03 1.27 2.9 T 7 -103.5166653 -0.107733E-06 0.223E-03 1.27 4.8 T 8 -103.5166653 -0.253877E-07 0.738E-04 1.27 14.5 T 9 -103.5166653 -0.763212E-08 0.603E-04 1.27 17.8 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.044 sec * total energy : -102.0872013 Eh change -0.2766865E-03 Eh gradient norm : 0.0076893 Eh/α predicted -0.1979838E-03 ( -28.44%) displ. norm : 0.4799317 α lambda -0.4330489E-03 maximum displ.: 0.2265212 α in ANC's #4, #10, #6, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -103.5187666 -0.103519E+03 0.551E-02 1.27 0.0 T 2 -103.5187746 -0.795608E-05 0.440E-02 1.26 1.0 T 3 -103.5187738 0.791185E-06 0.514E-02 1.26 1.0 T 4 -103.5187749 -0.109033E-05 0.361E-02 1.26 1.0 T 5 -103.5187808 -0.589225E-05 0.188E-02 1.26 1.0 T 6 -103.5187824 -0.164911E-05 0.505E-03 1.26 2.1 T 7 -103.5187826 -0.160010E-06 0.309E-03 1.26 3.5 T 8 -103.5187826 -0.379668E-07 0.927E-04 1.26 11.6 T 9 -103.5187826 -0.184151E-07 0.615E-04 1.26 17.4 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.044 sec * total energy : -102.0875239 Eh change -0.3226180E-03 Eh gradient norm : 0.0059404 Eh/α predicted -0.2664101E-03 ( -17.42%) displ. norm : 0.5850586 α lambda -0.3273580E-03 maximum displ.: 0.2814928 α in ANC's #4, #10, #6, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -103.5131732 -0.103513E+03 0.722E-02 1.26 0.0 T 2 -103.5131893 -0.161023E-04 0.499E-02 1.25 1.0 T 3 -103.5131771 0.121713E-04 0.804E-02 1.25 1.0 T 4 -103.5131869 -0.978289E-05 0.373E-02 1.25 1.0 T 5 -103.5131955 -0.861982E-05 0.189E-02 1.25 1.0 T 6 -103.5131972 -0.169072E-05 0.587E-03 1.25 1.8 T 7 -103.5131975 -0.271690E-06 0.319E-03 1.25 3.4 T 8 -103.5131975 -0.112392E-07 0.118E-03 1.25 9.1 T 9 -103.5131975 -0.197313E-07 0.621E-04 1.25 17.3 T 10 -103.5131975 -0.548252E-08 0.642E-04 1.25 16.7 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.044 sec * total energy : -102.0875086 Eh change 0.1530109E-04 Eh gradient norm : 0.0151909 Eh/α predicted -0.2197219E-03 (*******%) displ. norm : 0.2356368 α lambda -0.8582373E-03 maximum displ.: 0.0764004 α in ANC's #20, #11, #6, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -103.5240692 -0.103524E+03 0.659E-02 1.28 0.0 T 2 -103.5240381 0.311381E-04 0.134E-01 1.27 1.0 T 3 -103.5240902 -0.520835E-04 0.373E-02 1.27 1.0 T 4 -103.5240842 0.597589E-05 0.483E-02 1.27 1.0 T 5 -103.5240937 -0.954320E-05 0.126E-02 1.27 1.0 T 6 -103.5240943 -0.548964E-06 0.813E-03 1.27 1.3 T 7 -103.5240945 -0.247168E-06 0.221E-03 1.27 4.8 T 8 -103.5240946 -0.201217E-07 0.208E-03 1.27 5.1 T 9 -103.5240946 -0.579153E-08 0.125E-03 1.27 8.6 T 10 -103.5240946 -0.136497E-07 0.258E-04 1.27 41.5 T 11 -103.5240946 -0.199574E-08 0.114E-04 1.27 94.2 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.044 sec * total energy : -102.0877212 Eh change -0.2126168E-03 Eh gradient norm : 0.0086924 Eh/α predicted -0.4529510E-03 ( 113.04%) displ. norm : 0.0978096 α lambda -0.2779452E-03 maximum displ.: 0.0453969 α in ANC's #20, #11, #12, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -103.5211721 -0.103521E+03 0.465E-02 1.26 0.0 T 2 -103.5211362 0.358636E-04 0.118E-01 1.26 1.0 T 3 -103.5211790 -0.427213E-04 0.223E-02 1.26 1.0 T 4 -103.5211787 0.285193E-06 0.222E-02 1.26 1.0 T 5 -103.5211803 -0.165354E-05 0.853E-03 1.26 1.3 T 6 -103.5211806 -0.301171E-06 0.360E-03 1.26 3.0 T 7 -103.5211807 -0.612762E-07 0.139E-03 1.26 7.7 T 8 -103.5211807 -0.961244E-08 0.134E-03 1.26 8.0 T 9 -103.5211807 0.168242E-09 0.581E-04 1.26 18.5 T 10 -103.5211807 -0.508973E-08 0.175E-04 1.26 61.1 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.044 sec * total energy : -102.0878814 Eh change -0.1601999E-03 Eh gradient norm : 0.0029002 Eh/α predicted -0.1403026E-03 ( -12.42%) displ. norm : 0.1804049 α lambda -0.9965961E-04 maximum displ.: 0.0985519 α in ANC's #4, #10, #36, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -103.5190781 -0.103519E+03 0.281E-02 1.25 0.0 T 2 -103.5190721 0.596040E-05 0.476E-02 1.26 1.0 T 3 -103.5190789 -0.681199E-05 0.191E-02 1.26 1.0 T 4 -103.5190780 0.960529E-06 0.182E-02 1.25 1.0 T 5 -103.5190795 -0.159432E-05 0.224E-03 1.25 4.8 T 6 -103.5190797 -0.164560E-06 0.856E-04 1.26 12.5 T 7 -103.5190797 -0.201664E-07 0.664E-04 1.26 16.1 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.044 sec * total energy : -102.0879462 Eh change -0.6476288E-04 Eh gradient norm : 0.0045889 Eh/α predicted -0.5145496E-04 ( -20.55%) displ. norm : 0.1474067 α lambda -0.1033884E-03 maximum displ.: 0.0754635 α in ANC's #4, #20, #3, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -103.5191263 -0.103519E+03 0.370E-02 1.25 0.0 T 2 -103.5190938 0.324831E-04 0.108E-01 1.25 1.0 T 3 -103.5191307 -0.368958E-04 0.128E-02 1.25 1.0 T 4 -103.5191302 0.494738E-06 0.144E-02 1.25 1.0 T 5 -103.5191309 -0.676380E-06 0.396E-03 1.25 2.7 T 6 -103.5191310 -0.121928E-06 0.145E-03 1.25 7.4 T 7 -103.5191310 -0.138542E-07 0.103E-03 1.25 10.4 T 8 -103.5191310 -0.290925E-08 0.319E-04 1.25 33.6 T 9 -103.5191310 -0.206418E-08 0.297E-04 1.25 36.2 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.044 sec * total energy : -102.0880163 Eh change -0.7010882E-04 Eh gradient norm : 0.0038186 Eh/α predicted -0.5281894E-04 ( -24.66%) displ. norm : 0.1989491 α lambda -0.7436537E-04 maximum displ.: 0.1214563 α in ANC's #4, #10, #3, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -103.5197046 -0.103520E+03 0.324E-02 1.25 0.0 T 2 -103.5196870 0.175919E-04 0.785E-02 1.25 1.0 T 3 -103.5197065 -0.195097E-04 0.147E-02 1.25 1.0 T 4 -103.5197059 0.603487E-06 0.899E-03 1.25 1.2 T 5 -103.5197067 -0.810216E-06 0.258E-03 1.25 4.2 T 6 -103.5197068 -0.734028E-07 0.942E-04 1.25 11.4 T 7 -103.5197068 -0.120024E-07 0.756E-04 1.25 14.2 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.044 sec * total energy : -102.0880667 Eh change -0.5037796E-04 Eh gradient norm : 0.0031441 Eh/α predicted -0.3865587E-04 ( -23.27%) displ. norm : 0.1125102 α lambda -0.5051207E-04 maximum displ.: 0.0703634 α in ANC's #4, #15, #3, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -103.5212453 -0.103521E+03 0.216E-02 1.25 0.0 T 2 -103.5212352 0.101214E-04 0.590E-02 1.26 1.0 T 3 -103.5212469 -0.117553E-04 0.825E-03 1.26 1.3 T 4 -103.5212465 0.379878E-06 0.941E-03 1.26 1.1 T 5 -103.5212470 -0.434099E-06 0.233E-03 1.26 4.6 T 6 -103.5212470 -0.534583E-07 0.123E-03 1.26 8.7 T 7 -103.5212470 -0.839461E-08 0.637E-04 1.26 16.8 T 8 -103.5212470 -0.712490E-09 0.221E-04 1.26 48.6 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.044 sec * total energy : -102.0880959 Eh change -0.2924759E-04 Eh gradient norm : 0.0017385 Eh/α predicted -0.2558052E-04 ( -12.54%) displ. norm : 0.2418124 α lambda -0.3180332E-04 maximum displ.: 0.1571330 α in ANC's #4, #3, #36, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -103.5204436 -0.103520E+03 0.305E-02 1.25 0.0 T 2 -103.5204334 0.101633E-04 0.591E-02 1.25 1.0 T 3 -103.5204448 -0.114074E-04 0.181E-02 1.25 1.0 T 4 -103.5204442 0.600014E-06 0.126E-02 1.25 1.0 T 5 -103.5204453 -0.106705E-05 0.277E-03 1.25 3.9 T 6 -103.5204454 -0.109538E-06 0.141E-03 1.25 7.6 T 7 -103.5204454 -0.113302E-07 0.897E-04 1.25 12.0 T 8 -103.5204454 -0.455780E-08 0.306E-04 1.25 35.0 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.044 sec * total energy : -102.0881129 Eh change -0.1701666E-04 Eh gradient norm : 0.0026059 Eh/α predicted -0.1631694E-04 ( -4.11%) displ. norm : 0.0530914 α lambda -0.2572969E-04 maximum displ.: 0.0274214 α in ANC's #10, #6, #8, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -103.5213078 -0.103521E+03 0.946E-03 1.25 0.0 T 2 -103.5213077 0.103541E-06 0.106E-02 1.25 1.0 T 3 -103.5213079 -0.154242E-06 0.897E-03 1.25 1.2 T 4 -103.5213077 0.111858E-06 0.533E-03 1.25 2.0 T 5 -103.5213080 -0.290265E-06 0.157E-03 1.25 6.8 T 6 -103.5213081 -0.373810E-07 0.418E-04 1.25 25.6 T 7 -103.5213081 -0.175770E-08 0.342E-04 1.25 31.3 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.044 sec * total energy : -102.0881323 Eh change -0.1934918E-04 Eh gradient norm : 0.0013528 Eh/α predicted -0.1290153E-04 ( -33.32%) displ. norm : 0.1315337 α lambda -0.3175084E-04 maximum displ.: 0.0672543 α in ANC's #10, #6, #12, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -103.5216944 -0.103522E+03 0.229E-02 1.26 0.0 T 2 -103.5216918 0.253671E-05 0.349E-02 1.26 1.0 T 3 -103.5216948 -0.300703E-05 0.167E-02 1.26 1.0 T 4 -103.5216933 0.151906E-05 0.154E-02 1.26 1.0 T 5 -103.5216952 -0.188143E-05 0.265E-03 1.26 4.0 T 6 -103.5216955 -0.295885E-06 0.824E-04 1.26 13.0 T 7 -103.5216955 -0.195182E-08 0.745E-04 1.26 14.4 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.044 sec * total energy : -102.0881595 Eh change -0.2722801E-04 Eh gradient norm : 0.0019901 Eh/α predicted -0.1600022E-04 ( -41.24%) displ. norm : 0.1111339 α lambda -0.2074407E-04 maximum displ.: 0.0467404 α in ANC's #10, #6, #12, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -103.5213571 -0.103521E+03 0.150E-02 1.26 0.0 T 2 -103.5213571 0.427479E-07 0.127E-02 1.26 1.0 T 3 -103.5213569 0.159091E-06 0.162E-02 1.26 1.0 T 4 -103.5213566 0.316490E-06 0.859E-03 1.26 1.2 T 5 -103.5213575 -0.863011E-06 0.211E-03 1.26 5.1 T 6 -103.5213576 -0.100737E-06 0.615E-04 1.26 17.4 T 7 -103.5213576 -0.132484E-08 0.465E-04 1.26 23.1 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.044 sec * total energy : -102.0881805 Eh change -0.2100781E-04 Eh gradient norm : 0.0019504 Eh/α predicted -0.1043354E-04 ( -50.33%) displ. norm : 0.1843672 α lambda -0.2751231E-04 maximum displ.: 0.0725235 α in ANC's #4, #12, #6, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -103.5201766 -0.103520E+03 0.243E-02 1.27 0.0 T 2 -103.5201748 0.173586E-05 0.306E-02 1.27 1.0 T 3 -103.5201765 -0.170910E-05 0.215E-02 1.27 1.0 T 4 -103.5201761 0.419050E-06 0.158E-02 1.27 1.0 T 5 -103.5201776 -0.151915E-05 0.314E-03 1.27 3.4 T 6 -103.5201778 -0.139010E-06 0.130E-03 1.27 8.3 T 7 -103.5201778 -0.188396E-07 0.732E-04 1.27 14.6 T 8 -103.5201778 -0.339597E-08 0.285E-04 1.27 37.6 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.044 sec * total energy : -102.0881968 Eh change -0.1629455E-04 Eh gradient norm : 0.0023635 Eh/α predicted -0.1396739E-04 ( -14.28%) displ. norm : 0.0342791 α lambda -0.1201258E-04 maximum displ.: 0.0169226 α in ANC's #4, #5, #15, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -103.5205762 -0.103521E+03 0.546E-03 1.27 0.0 T 2 -103.5205759 0.314857E-06 0.100E-02 1.27 1.1 T 3 -103.5205764 -0.464304E-06 0.254E-03 1.27 4.2 T 4 -103.5205763 0.685007E-07 0.496E-03 1.27 2.2 T 5 -103.5205764 -0.779716E-07 0.732E-04 1.27 14.6 T 6 -103.5205764 -0.405285E-08 0.617E-04 1.27 17.4 T SCC iter. ... 0 min, 0.045 sec gradient ... 0 min, 0.044 sec * total energy : -102.0882058 Eh change -0.8965856E-05 Eh gradient norm : 0.0012653 Eh/α predicted -0.6013958E-05 ( -32.92%) displ. norm : 0.0795570 α lambda -0.1262623E-04 maximum displ.: 0.0292019 α in ANC's #12, #6, #10, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -103.5215014 -0.103522E+03 0.151E-02 1.27 0.0 T 2 -103.5214976 0.383841E-05 0.361E-02 1.27 1.0 T 3 -103.5215023 -0.472182E-05 0.727E-03 1.27 1.5 T 4 -103.5215022 0.153569E-06 0.881E-03 1.27 1.2 T 5 -103.5215024 -0.273964E-06 0.160E-03 1.27 6.7 T 6 -103.5215025 -0.215627E-07 0.133E-03 1.27 8.1 T 7 -103.5215025 -0.634712E-08 0.435E-04 1.27 24.6 T 8 -103.5215025 -0.111217E-08 0.316E-04 1.27 33.9 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.044 sec * total energy : -102.0882147 Eh change -0.8876866E-05 Eh gradient norm : 0.0013596 Eh/α predicted -0.6334269E-05 ( -28.64%) displ. norm : 0.0371257 α lambda -0.4676734E-05 maximum displ.: 0.0113116 α in ANC's #36, #6, #2, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -103.5214527 -0.103521E+03 0.581E-03 1.27 0.0 T 2 -103.5214522 0.546946E-06 0.130E-02 1.27 1.0 T 3 -103.5214528 -0.631625E-06 0.325E-03 1.27 3.3 T 4 -103.5214527 0.694445E-07 0.442E-03 1.27 2.4 T 5 -103.5214528 -0.825605E-07 0.481E-04 1.27 22.3 T 6 -103.5214528 -0.445405E-08 0.608E-04 1.27 17.6 T SCC iter. ... 0 min, 0.045 sec gradient ... 0 min, 0.044 sec * total energy : -102.0882193 Eh change -0.4670104E-05 Eh gradient norm : 0.0007948 Eh/α predicted -0.2340474E-05 ( -49.88%) displ. norm : 0.0700356 α lambda -0.6712810E-05 maximum displ.: 0.0223440 α in ANC's #2, #6, #36, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 65 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0227536 Eh -14.2781 kcal/mol total RMSD : 1.0477785 a0 0.5545 Å total power (kW/mol): -0.9190700 (step) -6.9444 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 8.603 sec optimizer setup ... 0 min, 0.001 sec ( 0.017%) model hessian ... 0 min, 0.676 sec ( 7.859%) ANC generation ... 0 min, 0.023 sec ( 0.269%) coordinate transformation ... 0 min, 0.002 sec ( 0.029%) single point calculation ... 0 min, 7.826 sec ( 90.978%) optimization log ... 0 min, 0.027 sec ( 0.313%) hessian update ... 0 min, 0.003 sec ( 0.037%) rational function ... 0 min, 0.024 sec ( 0.283%) ================ final structure: ================ 87 xtb: 6.5.1 (b24c23e) N -3.91014665473391 -3.46966273835686 2.54502349867998 C -3.91093309423958 -4.08463910687369 1.23330795852906 C -3.13883723702365 -5.39656248881548 1.28472476908246 N -3.60111224280238 -6.15963034382241 2.43664909665365 C -4.83052942638075 -6.89639974488781 2.14972424111408 C -5.71090667027492 -6.92508228358185 3.41643016539473 N -5.91285538908371 -5.58915922749288 3.91126396858800 Mo -3.99617826681303 -4.77347641183040 4.04431585647367 N -2.04352340691735 -5.18759465525471 4.42044364615639 C -1.48223163044273 -6.27913039456524 3.65554926857654 C -2.57043866159364 -7.06133788634895 2.92146893764474 H -0.94788249773650 -7.00268806858022 4.29487846364454 H -0.73910857796216 -5.90907684788053 2.92323200376462 H -3.04104739906348 -7.75578748151133 3.62245193369307 H -2.13340514961706 -7.65045554416480 2.09859964939521 H -6.64680525717539 -7.45197653345158 3.17990811234099 H -5.20594233972332 -7.53849106760215 4.17949434064894 H -5.37726837576738 -6.36758487347782 1.37029369174682 H -4.60995293146210 -7.91265277251943 1.79099701007093 H -3.44825625280189 -3.45784237266432 0.46284820323377 H -4.94677721072043 -4.27578535609900 0.90555282499559 H -2.08632846266320 -5.15295394034318 1.44469144554027 H -3.23937108946983 -5.97117366969620 0.35118909738380 C -1.81921350144786 0.48113618615547 1.30059891071417 C -1.64579933061002 -0.40844147394430 2.26887644416643 C -0.86694340521257 -0.06836554434220 3.50600446058927 C -2.15294666636984 -1.81837221935048 2.16437696391004 C -3.66773714726376 -2.04028895318918 2.49805809924783 C -4.56302985010374 -1.31987570967446 1.46881881397619 C -3.96740378063531 -1.40866992691280 3.85722847321100 C -7.36505284921895 -5.68446954748029 6.79521303741134 C -8.27396665896578 -5.18591592049020 5.96553425556173 C -9.29624853249670 -4.18468529643710 6.41555577186281 C -8.34100044534223 -5.61463914064950 4.53196630110169 C -7.20544190671407 -5.01227154343725 3.62018577828192 C -7.67368893051983 -5.22672036202363 2.15758972562536 C -7.14068556947086 -3.49152159201154 3.80880167021286 C -3.22692378116293 -5.28256052879051 8.33354899494361 C -2.80031977935505 -5.87539654100344 7.22062838111378 C -3.71679180438616 -6.67311487437483 6.35237290388968 C -1.38538872728618 -5.77019783793913 6.75200980153026 C -1.19890335920767 -4.80319981233314 5.52661968439954 C 0.30875594232318 -4.79721761731500 5.18158011879140 C -1.53100569421706 -3.37671081175005 5.96993042613668 H -1.45036608081762 1.49106814859267 1.38191898741252 H -2.33594448209329 0.24187621210816 0.38660613094478 H -1.42089875060857 -0.33325760950881 4.40309061765880 H -0.62595387909043 0.99189507869784 3.53793602723441 H 0.06646255498421 -0.63272888476085 3.51456643403814 H -1.60372667144275 -2.46724858695907 2.85098014269478 H -1.97588642733688 -2.17612600544362 1.14793269604308 H -4.49201947626557 -0.24506585307292 1.61202577202791 H -5.59843751602387 -1.62058749980351 1.61355092515194 H -4.28347600321698 -1.54109137457426 0.44232103474111 H -5.02948092517476 -1.48020653653003 4.07358274692499 H -3.40531321640870 -1.92787177133129 4.62404860856969 H -3.69378077459064 -0.35699934196473 3.84144188354919 H -6.67581573698442 -6.44191389716234 6.46353858510304 H -7.29904511670946 -5.38105294492716 7.82800232802288 H -10.27898326451172 -4.65773043487503 6.43590703480862 H -9.35211814834882 -3.34446347001726 5.72653499475984 H -9.07390802456481 -3.81502728900556 7.41414807292653 H -8.26470020289783 -6.70299749610058 4.47250381007304 H -9.30384763244801 -5.32022420277136 4.11266903673286 H -7.78493455573986 -6.27761349608725 1.90224162573711 H -6.96089837823248 -4.76782435020460 1.47644724676770 H -8.63904447738647 -4.74706330298094 2.00612728569855 H -7.98911640293908 -3.01105251268726 3.32478800175179 H -7.14726765265760 -3.20968781749518 4.85660669810824 H -6.21429939388413 -3.15077899029908 3.35210307262621 H -4.24210231385938 -5.38878538089307 8.68302476010037 H -2.57013486392477 -4.69992154849485 8.95728988661238 H -3.91248177788588 -6.10175718307223 5.41379349246160 H -3.25198819082244 -7.62018775594139 6.07542798699273 H -4.65640726621913 -6.87921334234115 6.86061713209319 H -0.74615254681073 -5.41613960086901 7.56204451152971 H -1.03333991842366 -6.76176609533405 6.45449329885709 H 0.71219286901621 -5.79767522751652 5.04653237218870 H 0.86285075007558 -4.31985431118015 5.98665834112415 H 0.47482885543284 -4.22992714830305 4.26800861833736 H -2.59600877904124 -3.27863588859556 6.13650873887428 H -0.99710973654140 -3.12694644138901 6.88334217804466 H -1.22952187699545 -2.68334025757360 5.18997126426998 N -4.87849651833218 -3.66051637457974 6.02599088348877 H -4.39693542940795 -3.89749673622633 6.89244831704747 H -5.74964902250664 -4.18959409552063 6.01708686535817 H -5.10125659712011 -2.67129950590894 6.04344135115069 Bond Distances (Angstroems) --------------------------- N1-C2=1.4487 N1-Mo8=1.9888 N1-C28=1.4505 C2-N1=1.4487 C2-C3=1.5231 C2-H20=1.0957 C2-H21=1.1031 C3-C2=1.5231 C3-N4=1.4570 C3-H22=1.0921 C3-H23=1.1008 N4-C3=1.4570 N4-C5=1.4617 N4-Mo8=2.1592 N4-C11=1.4527 C5-N4=1.4617 C5-C6=1.5429 C5-H18=1.0891 C5-H19=1.1000 C6-C5=1.5429 C6-N7=1.4389 C6-Mo8=2.8220 C6-H16=1.0998 C6-H17=1.1016 N7-C6=1.4389 N7-Mo8=2.0873 N7-C35=1.4451 Mo8-N1=1.9888 Mo8-N4=2.1592 Mo8-C6=2.8220 Mo8-N7=2.0873 Mo8-N9=2.0312 Mo8-H73=1.9097 Mo8-N84=2.4381 N9-Mo8=2.0312 N9-C10=1.4462 N9-C42=1.4439 C10-N9=1.4462 C10-C11=1.5280 C10-H12=1.1035 C10-H13=1.1070 C11-N4=1.4527 C11-C10=1.5280 C11-H14=1.0932 C11-H15=1.1023 H12-C10=1.1035 H13-C10=1.1070 H14-C11=1.0932 H15-C11=1.1023 H16-C6=1.0998 H17-C6=1.1016 H18-C5=1.0891 H19-C5=1.1000 H20-C2=1.0957 H21-C2=1.1031 H22-C3=1.0921 H23-C3=1.1008 C24-C25=1.3263 C24-H45=1.0783 C24-H46=1.0769 C25-C24=1.3263 C25-C26=1.5009 C25-C27=1.5020 C26-C25=1.5009 C26-H47=1.0871 C26-H48=1.0878 C26-H49=1.0908 C27-C25=1.5020 C27-C28=1.5669 C27-H50=1.0928 C27-H51=1.0920 C28-N1=1.4505 C28-C27=1.5669 C28-C29=1.5427 C28-C30=1.5284 C29-C28=1.5427 C29-H52=1.0866 C29-H53=1.0879 C29-H54=1.0866 C30-C28=1.5284 C30-H55=1.0862 C30-H56=1.0833 C30-H57=1.0868 C31-C32=1.3278 C31-H58=1.0765 C31-H59=1.0785 C32-C31=1.3278 C32-C33=1.5000 C32-C34=1.4978 C33-C32=1.5000 C33-H60=1.0908 C33-H61=1.0880 C33-H62=1.0878 C34-C32=1.4978 C34-C35=1.5760 C34-H63=1.0926 C34-H64=1.0907 C35-N7=1.4451 C35-C34=1.5760 C35-C36=1.5506 C35-C37=1.5338 C36-C35=1.5506 C36-H65=1.0872 C36-H66=1.0875 C36-H67=1.0885 C37-C35=1.5338 C37-H68=1.0886 C37-H69=1.0851 C37-H70=1.0876 C38-C39=1.3312 C38-H71=1.0789 C38-H72=1.0770 C39-C38=1.3312 C39-C40=1.4934 C39-C41=1.4942 C40-C39=1.4934 C40-H73=1.1161 C40-H74=1.0907 C40-H75=1.0880 C41-C39=1.4942 C41-C42=1.5721 C41-H76=1.0909 C41-H77=1.0935 C42-N9=1.4439 C42-C41=1.5721 C42-C43=1.5466 C42-C44=1.5303 C43-C42=1.5466 C43-H78=1.0872 C43-H79=1.0877 C43-H80=1.0881 C44-C42=1.5303 C44-H81=1.0824 C44-H82=1.0871 C44-H83=1.0863 H45-C24=1.0783 H46-C24=1.0769 H47-C26=1.0871 H48-C26=1.0878 H49-C26=1.0908 H50-C27=1.0928 H51-C27=1.0920 H52-C29=1.0866 H53-C29=1.0879 H54-C29=1.0866 H55-C30=1.0862 H56-C30=1.0833 H57-C30=1.0868 H58-C31=1.0765 H59-C31=1.0785 H60-C33=1.0908 H61-C33=1.0880 H62-C33=1.0878 H63-C34=1.0926 H64-C34=1.0907 H65-C36=1.0872 H66-C36=1.0875 H67-C36=1.0885 H68-C37=1.0886 H69-C37=1.0851 H70-C37=1.0876 H71-C38=1.0789 H72-C38=1.0770 H73-Mo8=1.9097 H73-C40=1.1161 H74-C40=1.0907 H75-C40=1.0880 H76-C41=1.0909 H77-C41=1.0935 H78-C43=1.0872 H79-C43=1.0877 H80-C43=1.0881 H81-C44=1.0824 H82-C44=1.0871 H83-C44=1.0863 N84-Mo8=2.4381 N84-H85=1.0192 N84-H86=1.0193 N84-H87=1.0141 H85-N84=1.0192 H86-N84=1.0193 H87-N84=1.0141 C H Rav=1.0901 sigma=0.0079 Rmin=1.0765 Rmax=1.1161 51 C C Rav=1.5007 sigma=0.0745 Rmin=1.3263 Rmax=1.5760 21 N H Rav=1.0175 sigma=0.0024 Rmin=1.0141 Rmax=1.0193 3 N C Rav=1.4494 sigma=0.0066 Rmin=1.4389 Rmax=1.4617 9 Mo H Rav=1.9097 sigma=0.0000 Rmin=1.9097 Rmax=1.9097 1 Mo C Rav=2.8220 sigma=0.0000 Rmin=2.8220 Rmax=2.8220 1 Mo N Rav=2.1409 sigma=0.1592 Rmin=1.9888 Rmax=2.4381 5 selected bond angles (degree) -------------------- Mo8-N1-C2=113.85 C28-N1-C2=112.90 C28-N1-Mo8=132.66 C3-C2-N1=109.56 H20-C2-N1=113.18 H20-C2-C3=107.60 H21-C2-N1=110.06 H21-C2-C3=109.68 H21-C2-H20=106.66 N4-C3-C2=108.48 H22-C3-C2=107.54 H22-C3-N4=107.87 H23-C3-C2=112.00 H23-C3-N4=111.60 H23-C3-H22=109.19 C5-N4-C3=112.06 Mo8-N4-C3=108.09 Mo8-N4-C5=108.41 C11-N4-C3=111.34 C11-N4-C5=110.45 C11-N4-Mo8=106.25 C6-C5-N4=109.16 H18-C5-N4=108.54 H18-C5-C6=108.07 H19-C5-N4=111.16 H19-C5-C6=111.41 H19-C5-H18=108.41 N7-C6-C5=110.19 Mo8-C6-C5= 79.73 Mo8-C6-N7= 45.64 H16-C6-C5=108.54 H16-C6-N7=113.54 H16-C6-Mo8=158.47 H17-C6-C5=108.51 H17-C6-N7=110.07 H17-C6-Mo8= 89.54 H17-C6-H16=105.80 Mo8-N7-C6=104.83 C35-N7-C6=115.27 C35-N7-Mo8=132.70 N4-Mo8-N1= 81.47 C6-Mo8-N1=111.00 C6-Mo8-N4= 57.05 N7-Mo8-N1=104.35 N7-Mo8-N4= 82.51 N7-Mo8-C6= 29.53 N9-Mo8-N1=103.40 N9-Mo8-N4= 80.28 N9-Mo8-C6=118.03 N9-Mo8-N7=144.58 H73-Mo8-N1=174.12 H73-Mo8-N4= 94.55 H73-Mo8-C6= 69.87 H73-Mo8-N7= 79.29 H73-Mo8-N9= 71.53 N84-Mo8-N1=109.22 N84-Mo8-N4=164.68 N84-Mo8-C6=108.00 N84-Mo8-N7= 84.14 N84-Mo8-N9=106.89 N84-Mo8-H73= 75.55 C10-N9-Mo8=115.41 C42-N9-Mo8=130.54 C42-N9-C10=112.28 C11-C10-N9=111.35 H12-C10-N9=112.11 H12-C10-C11=106.71 H13-C10-N9=110.98 H13-C10-C11=109.35 H13-C10-H12=106.10 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=324.72 C3-C2-N1-C28=137.00 H20-C2-N1-Mo8=204.64 H20-C2-N1-C28= 16.92 H21-C2-N1-Mo8= 85.40 H21-C2-N1-C28=257.68 N4-C3-C2-N1= 47.87 N4-C3-C2-H20=171.31 N4-C3-C2-H21=286.96 H22-C3-C2-N1=291.46 H22-C3-C2-H20= 54.89 H22-C3-C2-H21=170.55 H23-C3-C2-N1=171.49 H23-C3-C2-H20=294.93 H23-C3-C2-H21= 50.58 C5-N4-C3-C2= 82.29 C5-N4-C3-H22=198.49 C5-N4-C3-H23=318.43 Mo8-N4-C3-C2=322.89 Mo8-N4-C3-H22= 79.09 Mo8-N4-C3-H23=199.03 C11-N4-C3-C2=206.56 C11-N4-C3-H22=322.76 C11-N4-C3-H23= 82.70 C6-C5-N4-C3=215.06 C6-C5-N4-Mo8=334.27 C6-C5-N4-C11= 90.30 H18-C5-N4-C3=332.63 H18-C5-N4-Mo8= 91.84 H18-C5-N4-C11=207.87 H19-C5-N4-C3= 91.78 H19-C5-N4-Mo8=210.99 H19-C5-N4-C11=327.02 N7-C6-C5-N4= 53.23 N7-C6-C5-H18=295.36 N7-C6-C5-H19=176.37 Mo8-C6-C5-N4= 18.68 Mo8-C6-C5-H18=260.81 Mo8-C6-C5-H19=141.82 H16-C6-C5-N4=178.13 H16-C6-C5-H18= 60.26 H16-C6-C5-H19=301.27 H17-C6-C5-N4=292.65 H17-C6-C5-H18=174.79 H17-C6-C5-H19= 55.79 Mo8-N7-C6-C5=308.70 Mo8-N7-C6-H16=186.71 Mo8-N7-C6-H17= 68.33 C35-N7-C6-C5=102.95 C35-N7-C6-Mo8=154.26 C35-N7-C6-H16=340.97 C35-N7-C6-H17=222.59 N4-Mo8-N1-C2= 11.42 N4-Mo8-N1-C28=201.10 C6-Mo8-N1-C2=321.72 C6-Mo8-N1-C28=151.40 N7-Mo8-N1-C2=291.47 N7-Mo8-N1-C28=121.15 N9-Mo8-N1-C2= 89.23 N9-Mo8-N1-C28=278.91 H73-Mo8-N1-C2= 59.15 H73-Mo8-N1-C28=248.83 N84-Mo8-N1-C2=202.75 N84-Mo8-N1-C28= 32.43 N1-Mo8-N4-C3= 15.23 N1-Mo8-N4-C5=253.55 N1-Mo8-N4-C11=134.83 C6-Mo8-N4-C3=137.18 C6-Mo8-N4-C5= 15.50 C6-Mo8-N4-C11=256.77 N7-Mo8-N4-C3=121.05 N7-Mo8-N4-C5=359.36 N7-Mo8-N4-C11=240.64 N9-Mo8-N4-C3=269.96 N9-Mo8-N4-C5=148.28 N9-Mo8-N4-C11= 29.56 H73-Mo8-N4-C3=199.60 H73-Mo8-N4-C5= 77.91 H73-Mo8-N4-C11=319.19 N84-Mo8-N4-C3=150.64 N84-Mo8-N4-C5= 28.95 N84-Mo8-N4-C11=270.23 N1-Mo8-N7-C6=107.39 N1-Mo8-N7-C35=319.70 N4-Mo8-N7-C6= 28.23 N4-Mo8-N7-C35=240.54 C6-Mo8-N7-C35=212.31 N9-Mo8-N7-C6=326.83 N9-Mo8-N7-C35=179.14 H73-Mo8-N7-C6=292.13 H73-Mo8-N7-C35=144.43 N84-Mo8-N7-C6=215.77 N84-Mo8-N7-C35= 68.08 C10-N9-Mo8-N1=271.31 C10-N9-Mo8-N4=350.03 C10-N9-Mo8-C6= 34.28 C10-N9-Mo8-N7= 52.06 C10-N9-Mo8-H73= 88.21 C10-N9-Mo8-N84=156.10 C42-N9-Mo8-N1=107.89 C42-N9-Mo8-N4=186.62 C42-N9-Mo8-C6=230.86 C42-N9-Mo8-N7=248.64 C42-N9-Mo8-H73=284.79 C42-N9-Mo8-N84=352.69 C11-C10-N9-Mo8=348.84 C11-C10-N9-C42=155.28 H12-C10-N9-Mo8=229.37 H12-C10-N9-C42= 35.81 H13-C10-N9-Mo8=110.91 H13-C10-N9-C42=277.36 CMA Distance (Angstroems) --------------------------- R(CMA): 3.3614 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 192 : : # atomic orbitals 191 : : # shells 121 : : # electrons 193 : : 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 -103.5214528 -0.103521E+03 0.155E-04 1.27 0.0 T 2 -103.5214528 0.379330E-09 0.339E-04 1.27 31.6 T 3 -103.5214528 -0.717904E-09 0.868E-05 1.27 123.5 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6566914 -17.8695 ... ... ... ... 91 2.0000 -0.3659469 -9.9579 92 2.0000 -0.3582919 -9.7496 93 2.0000 -0.3235184 -8.8034 94 2.0000 -0.3065121 -8.3406 95 2.0000 -0.2999967 -8.1633 96 1.9977 -0.2590216 -7.0483 97 1.0023 -0.2474693 -6.7340 (HOMO) 98 -0.2008261 -5.4648 (LUMO) 99 -0.1956517 -5.3240 100 -0.1930621 -5.2535 101 -0.1811554 -4.9295 102 -0.1378728 -3.7517 ... ... ... 191 2.2326192 60.7527 ------------------------------------------------------------- HL-Gap 0.0466432 Eh 1.2692 eV Fermi-level -0.2386977 Eh -6.4953 eV SCC (total) 0 d, 0 h, 0 min, 0.081 sec SCC setup ... 0 min, 0.002 sec ( 2.778%) Dispersion ... 0 min, 0.001 sec ( 1.387%) classical contributions ... 0 min, 0.000 sec ( 0.271%) integral evaluation ... 0 min, 0.009 sec ( 10.823%) iterations ... 0 min, 0.023 sec ( 29.168%) molecular gradient ... 0 min, 0.044 sec ( 54.185%) printout ... 0 min, 0.001 sec ( 1.345%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -102.088219325442 Eh :: :: total w/o Gsasa/hb -102.061469663831 Eh :: :: gradient norm 0.000794808153 Eh/a0 :: :: HOMO-LUMO gap 1.269226216978 eV :: ::.................................................:: :: SCC energy -103.521452808276 Eh :: :: -> isotropic ES 0.070798048191 Eh :: :: -> anisotropic ES 0.030311136187 Eh :: :: -> anisotropic XC 0.065675394633 Eh :: :: -> dispersion -0.118876499919 Eh :: :: -> Gsolv -0.028977258449 Eh :: :: -> Gelec -0.002227596839 Eh :: :: -> Gsasa -0.031273541482 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.426298056894 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00079 estimated CPU time 22.00 min estimated wall time 2.75 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 0.00 0.00 0.00 0.00 0.00 eigval : 24.49 34.34 39.75 46.92 55.97 60.30 eigval : 74.75 79.22 84.82 99.19 108.43 119.48 eigval : 124.61 128.21 131.18 141.77 147.89 150.40 eigval : 157.22 164.72 167.38 175.81 183.04 189.15 eigval : 193.76 197.38 212.77 217.94 226.85 233.74 eigval : 246.68 254.30 259.12 262.10 273.42 276.44 eigval : 286.87 288.64 292.25 297.43 301.02 313.30 eigval : 325.76 331.10 341.79 346.91 353.90 370.75 eigval : 379.74 382.37 386.29 392.08 411.20 414.84 eigval : 416.78 420.18 425.35 428.60 435.14 448.05 eigval : 458.31 459.36 464.92 474.22 479.32 498.40 eigval : 516.49 522.02 536.45 549.40 560.56 578.55 eigval : 580.50 598.50 609.27 694.76 698.17 703.11 eigval : 777.76 792.08 800.97 810.12 849.94 853.79 eigval : 864.98 870.99 873.03 878.52 880.09 885.75 eigval : 887.53 899.44 909.72 911.01 930.46 931.04 eigval : 938.46 943.23 944.55 950.52 961.35 968.86 eigval : 975.55 979.50 983.13 989.30 996.74 1000.60 eigval : 1000.75 1007.65 1009.44 1018.37 1025.53 1026.15 eigval : 1033.78 1038.41 1043.17 1043.63 1049.67 1058.67 eigval : 1073.20 1089.75 1101.44 1118.24 1126.45 1136.91 eigval : 1141.77 1145.06 1146.78 1156.85 1159.05 1164.45 eigval : 1165.50 1172.92 1184.14 1201.86 1218.46 1225.55 eigval : 1234.63 1244.22 1245.34 1248.01 1251.33 1257.00 eigval : 1263.99 1278.26 1282.21 1289.62 1296.71 1301.74 eigval : 1309.85 1317.89 1322.24 1330.04 1343.04 1345.43 eigval : 1349.01 1355.47 1372.75 1378.56 1380.49 1381.87 eigval : 1393.84 1394.31 1398.37 1404.98 1408.14 1413.40 eigval : 1418.90 1422.06 1447.81 1457.59 1463.10 1463.92 eigval : 1466.42 1468.82 1471.15 1473.42 1475.27 1475.66 eigval : 1479.31 1482.25 1484.28 1486.47 1487.49 1492.98 eigval : 1493.50 1495.47 1501.97 1503.52 1506.07 1508.16 eigval : 1509.02 1517.91 1523.14 1523.94 1528.18 1554.17 eigval : 1691.75 1703.81 1712.84 2700.53 2741.24 2795.88 eigval : 2817.31 2820.18 2839.87 2852.39 2859.23 2870.44 eigval : 2908.73 2945.34 2952.58 2959.58 2960.51 2968.65 eigval : 2971.79 2981.15 2981.87 2984.00 2990.37 2990.80 eigval : 3002.18 3006.77 3010.34 3018.55 3020.98 3023.67 eigval : 3023.82 3025.16 3025.53 3026.17 3029.05 3030.14 eigval : 3030.89 3031.53 3032.01 3032.84 3034.27 3036.96 eigval : 3039.49 3043.45 3044.66 3052.03 3081.87 3082.87 eigval : 3085.73 3089.59 3104.29 3115.14 3115.21 3125.37 eigval : 3323.80 3326.72 3425.37 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6566915 -17.8695 ... ... ... ... 85 2.0000 -0.4069649 -11.0741 86 2.0000 -0.3885254 -10.5723 87 2.0000 -0.3875484 -10.5457 88 2.0000 -0.3852224 -10.4824 89 2.0000 -0.3804755 -10.3533 90 2.0000 -0.3758903 -10.2285 91 2.0000 -0.3659473 -9.9579 92 2.0000 -0.3582919 -9.7496 93 2.0000 -0.3235187 -8.8034 94 2.0000 -0.3065119 -8.3406 95 2.0000 -0.2999970 -8.1633 96 1.9977 -0.2590221 -7.0484 97 1.0023 -0.2474696 -6.7340 (HOMO) 98 -0.2008263 -5.4648 (LUMO) 99 -0.1956517 -5.3240 100 -0.1930623 -5.2535 101 -0.1811556 -4.9295 102 -0.1378732 -3.7517 103 -0.1034005 -2.8137 104 -0.0161370 -0.4391 105 0.0061706 0.1679 106 0.0466486 1.2694 107 0.0554390 1.5086 108 0.0615452 1.6747 ... ... ... 191 2.2326186 60.7526 ------------------------------------------------------------- HL-Gap 0.0466434 Eh 1.2692 eV Fermi-level -0.2386980 Eh -6.4953 eV # Z covCN q C6AA α(0) 1 7 N 2.678 -0.247 26.433 7.636 2 6 C 3.901 0.032 19.977 6.353 3 6 C 3.867 0.004 20.468 6.433 4 7 N 3.557 -0.044 22.075 6.978 5 6 C 3.860 -0.003 20.586 6.452 6 6 C 3.972 0.046 19.731 6.311 7 7 N 2.666 -0.320 28.231 7.891 8 42 Mo 5.746 -0.054 402.021 41.239 9 7 N 2.672 -0.292 27.525 7.792 10 6 C 3.851 0.043 19.826 6.333 11 6 C 3.898 0.008 20.384 6.418 12 1 H 0.923 0.004 2.994 2.706 13 1 H 0.922 0.006 2.956 2.689 14 1 H 0.924 0.046 2.366 2.406 15 1 H 0.923 0.020 2.738 2.588 16 1 H 0.923 0.000 3.057 2.734 17 1 H 0.923 0.010 2.890 2.659 18 1 H 0.925 0.057 2.237 2.339 19 1 H 0.923 0.016 2.796 2.615 20 1 H 0.924 0.018 2.758 2.597 21 1 H 0.923 0.018 2.765 2.601 22 1 H 0.924 0.065 2.146 2.291 23 1 H 0.923 0.021 2.721 2.579 24 6 C 2.845 -0.113 30.856 9.104 25 6 C 2.935 0.018 27.608 8.617 26 6 C 3.759 -0.110 22.661 6.787 27 6 C 3.810 -0.074 21.899 6.661 28 6 C 3.860 0.093 19.010 6.201 29 6 C 3.758 -0.108 22.619 6.781 30 6 C 3.765 -0.126 22.961 6.830 31 6 C 2.845 -0.120 31.031 9.129 32 6 C 2.936 0.017 27.622 8.619 33 6 C 3.758 -0.111 22.666 6.788 34 6 C 3.810 -0.074 21.909 6.663 35 6 C 3.843 0.098 18.933 6.190 36 6 C 3.760 -0.101 22.484 6.760 37 6 C 3.764 -0.121 22.861 6.815 38 6 C 2.844 -0.126 31.198 9.154 39 6 C 2.937 0.025 27.440 8.591 40 6 C 3.831 -0.113 22.624 6.768 41 6 C 3.811 -0.072 21.871 6.657 42 6 C 3.861 0.097 18.948 6.190 43 6 C 3.760 -0.105 22.559 6.771 44 6 C 3.765 -0.120 22.848 6.813 45 1 H 0.926 0.018 2.763 2.599 46 1 H 0.926 0.022 2.706 2.573 47 1 H 0.925 0.054 2.268 2.355 48 1 H 0.925 0.036 2.508 2.476 49 1 H 0.924 0.041 2.436 2.441 50 1 H 0.924 0.052 2.289 2.366 51 1 H 0.924 0.028 2.611 2.527 52 1 H 0.925 0.037 2.489 2.467 53 1 H 0.925 0.036 2.507 2.476 54 1 H 0.925 0.024 2.672 2.556 55 1 H 0.925 0.046 2.368 2.407 56 1 H 0.925 0.074 2.047 2.237 57 1 H 0.925 0.045 2.389 2.417 58 1 H 0.926 0.030 2.589 2.516 59 1 H 0.926 0.019 2.751 2.594 60 1 H 0.924 0.045 2.385 2.415 61 1 H 0.925 0.050 2.315 2.379 62 1 H 0.925 0.039 2.465 2.455 63 1 H 0.924 0.027 2.634 2.538 64 1 H 0.924 0.030 2.593 2.518 65 1 H 0.925 0.019 2.743 2.590 66 1 H 0.925 0.033 2.541 2.493 67 1 H 0.925 0.024 2.675 2.558 68 1 H 0.925 0.029 2.595 2.519 69 1 H 0.925 0.035 2.520 2.482 70 1 H 0.925 0.087 1.912 2.162 71 1 H 0.926 0.021 2.717 2.577 72 1 H 0.926 0.026 2.638 2.540 73 1 H 1.708 0.152 1.371 1.828 74 1 H 0.924 0.037 2.489 2.467 75 1 H 0.925 0.041 2.435 2.440 76 1 H 0.924 0.032 2.556 2.500 77 1 H 0.924 0.027 2.627 2.535 78 1 H 0.925 0.022 2.697 2.568 79 1 H 0.925 0.032 2.563 2.504 80 1 H 0.925 0.034 2.528 2.487 81 1 H 0.925 0.066 2.125 2.279 82 1 H 0.925 0.034 2.531 2.488 83 1 H 0.925 0.053 2.287 2.365 84 7 N 3.218 -0.358 29.216 8.028 85 1 H 0.860 0.190 1.158 1.686 86 1 H 0.860 0.216 1.027 1.588 87 1 H 0.860 0.187 1.174 1.698 Mol. C6AA /au·bohr⁶ : 66823.202533 Mol. C8AA /au·bohr⁸ : 1738390.481519 Mol. α(0) /au : 402.224334 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 3.286 -- 8 Mo 1.051 2 C 1.008 28 C 1.003 2 6 C 3.994 -- 1 N 1.008 3 C 0.985 20 H 0.956 21 H 0.941 3 6 C 3.976 -- 2 C 0.985 4 N 0.973 23 H 0.966 22 H 0.952 4 7 N 3.506 -- 11 C 0.982 5 C 0.977 3 C 0.973 8 Mo 0.460 5 6 C 3.966 -- 4 N 0.977 19 H 0.968 6 C 0.966 18 H 0.958 6 6 C 3.995 -- 7 N 1.032 5 C 0.966 16 H 0.956 17 H 0.944 7 7 N 3.075 -- 6 C 1.032 35 C 1.025 8 Mo 0.775 8 42 Mo 4.719 -- 1 N 1.051 9 N 0.899 7 N 0.775 4 N 0.460 84 N 0.381 73 H 0.110 9 7 N 3.196 -- 42 C 1.019 10 C 1.017 8 Mo 0.899 10 6 C 3.994 -- 9 N 1.017 11 C 0.983 12 H 0.954 13 H 0.949 11 6 C 3.980 -- 10 C 0.983 4 N 0.982 15 H 0.965 14 H 0.956 12 1 H 0.999 -- 10 C 0.954 13 1 H 0.999 -- 10 C 0.949 14 1 H 0.997 -- 11 C 0.956 15 1 H 0.999 -- 11 C 0.965 16 1 H 0.999 -- 6 C 0.956 17 1 H 0.998 -- 6 C 0.944 18 1 H 0.996 -- 5 C 0.958 19 1 H 0.999 -- 5 C 0.968 20 1 H 0.999 -- 2 C 0.956 21 1 H 0.999 -- 2 C 0.941 22 1 H 0.995 -- 3 C 0.952 23 1 H 0.999 -- 3 C 0.966 24 6 C 3.981 -- 25 C 1.913 45 H 0.976 46 H 0.976 25 6 C 3.987 -- 24 C 1.913 26 C 1.025 27 C 1.017 26 6 C 3.996 -- 25 C 1.025 48 H 0.985 47 H 0.970 49 H 0.969 27 6 C 3.991 -- 25 C 1.017 51 H 0.963 50 H 0.959 28 C 0.931 28 6 C 3.983 -- 1 N 1.003 30 C 0.989 29 C 0.981 27 C 0.931 29 6 C 3.994 -- 52 H 0.984 53 H 0.982 54 H 0.982 28 C 0.981 30 6 C 3.992 -- 28 C 0.989 57 H 0.980 55 H 0.970 56 H 0.948 31 6 C 3.978 -- 32 C 1.884 59 H 0.976 58 H 0.962 32 6 C 3.982 -- 31 C 1.884 33 C 1.026 34 C 1.022 33 6 C 3.996 -- 32 C 1.026 62 H 0.985 61 H 0.973 60 H 0.968 34 6 C 3.987 -- 32 C 1.022 64 H 0.975 63 H 0.964 35 C 0.923 35 6 C 3.983 -- 7 N 1.025 37 C 0.988 36 C 0.972 34 C 0.923 36 6 C 3.991 -- 67 H 0.984 65 H 0.982 66 H 0.973 35 C 0.972 37 6 C 3.991 -- 35 C 0.988 68 H 0.984 69 H 0.969 70 H 0.940 38 6 C 3.975 -- 39 C 1.861 72 H 0.977 71 H 0.973 39 6 C 3.986 -- 38 C 1.861 40 C 1.030 41 C 1.025 40 6 C 3.991 -- 39 C 1.030 75 H 0.970 74 H 0.968 73 H 0.829 41 6 C 3.989 -- 39 C 1.025 76 H 0.973 77 H 0.961 42 C 0.918 42 6 C 3.979 -- 9 N 1.019 44 C 0.988 43 C 0.978 41 C 0.918 43 6 C 3.994 -- 79 H 0.986 78 H 0.984 80 H 0.984 42 C 0.978 44 6 C 3.991 -- 42 C 0.988 82 H 0.984 83 H 0.973 81 H 0.942 45 1 H 0.999 -- 24 C 0.976 46 1 H 0.999 -- 24 C 0.976 47 1 H 0.997 -- 26 C 0.970 48 1 H 0.998 -- 26 C 0.985 49 1 H 0.998 -- 26 C 0.969 50 1 H 0.997 -- 27 C 0.959 51 1 H 0.999 -- 27 C 0.963 52 1 H 0.998 -- 29 C 0.984 53 1 H 0.999 -- 29 C 0.982 54 1 H 0.999 -- 29 C 0.982 55 1 H 0.998 -- 30 C 0.970 56 1 H 0.994 -- 30 C 0.948 57 1 H 0.997 -- 30 C 0.980 58 1 H 0.999 -- 31 C 0.962 59 1 H 0.999 -- 31 C 0.976 60 1 H 0.997 -- 33 C 0.968 61 1 H 0.997 -- 33 C 0.973 62 1 H 0.998 -- 33 C 0.985 63 1 H 0.999 -- 34 C 0.964 64 1 H 0.998 -- 34 C 0.975 65 1 H 1.000 -- 36 C 0.982 66 1 H 0.998 -- 36 C 0.973 67 1 H 0.999 -- 36 C 0.984 68 1 H 0.999 -- 37 C 0.984 69 1 H 0.999 -- 37 C 0.969 70 1 H 0.992 -- 37 C 0.940 71 1 H 0.999 -- 38 C 0.973 72 1 H 0.999 -- 38 C 0.977 73 1 H 0.977 -- 40 C 0.829 8 Mo 0.110 74 1 H 0.998 -- 40 C 0.968 75 1 H 0.997 -- 40 C 0.970 76 1 H 0.998 -- 41 C 0.973 77 1 H 0.999 -- 41 C 0.961 78 1 H 0.999 -- 43 C 0.984 79 1 H 0.998 -- 43 C 0.986 80 1 H 0.998 -- 43 C 0.984 81 1 H 0.996 -- 44 C 0.942 82 1 H 0.998 -- 44 C 0.984 83 1 H 0.997 -- 44 C 0.973 84 7 N 3.270 -- 87 H 0.945 85 H 0.923 86 H 0.901 8 Mo 0.381 85 1 H 0.963 -- 84 N 0.923 86 1 H 0.954 -- 84 N 0.901 87 1 H 0.964 -- 84 N 0.945 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -0.188 0.240 0.477 full: -0.317 -0.658 0.201 1.926 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -0.552 -7.440 -8.756 -9.149 10.980 9.308 q+dip: -3.185 3.623 5.698 -7.154 5.267 -2.514 full: -2.738 3.791 6.214 -7.510 5.603 -3.476 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 544.7119744 center of mass at/Å : -4.0446397 -4.3931407 4.0537172 moments of inertia/u·Å² : 0.3359685E+04 0.4478594E+04 0.5361590E+04 rotational constants/cm⁻¹ : 0.5017622E-02 0.3764045E-02 0.3144148E-02 * 75 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4487217 2 6 C 3 6 C 1.5231281 3 6 C 4 7 N 1.4570178 4 7 N 5 6 C 1.4617189 5 6 C 6 6 C 1.5428646 6 6 C 7 7 N 1.4388657 1 7 N 8 42 Mo 1.9887709 7 7 N 8 42 Mo 2.0872693 (max) 8 42 Mo 9 7 N 2.0312134 9 7 N 10 6 C 1.4462235 4 7 N 11 6 C 1.4527268 10 6 C 11 6 C 1.5280437 10 6 C 12 1 H 1.1035428 10 6 C 13 1 H 1.1070051 11 6 C 14 1 H 1.0932110 11 6 C 15 1 H 1.1023484 6 6 C 16 1 H 1.0997575 6 6 C 17 1 H 1.1016018 5 6 C 18 1 H 1.0890734 5 6 C 19 1 H 1.1000498 2 6 C 20 1 H 1.0956972 2 6 C 21 1 H 1.1031471 3 6 C 22 1 H 1.0921124 3 6 C 23 1 H 1.1008061 24 6 C 25 6 C 1.3262664 1 7 N 28 6 C 1.4505440 28 6 C 30 6 C 1.5284264 31 6 C 32 6 C 1.3277979 7 7 N 35 6 C 1.4450973 35 6 C 37 6 C 1.5337699 38 6 C 39 6 C 1.3311792 9 7 N 42 6 C 1.4438727 42 6 C 44 6 C 1.5302574 24 6 C 45 1 H 1.0782505 24 6 C 46 1 H 1.0768655 26 6 C 47 1 H 1.0871054 26 6 C 48 1 H 1.0877722 26 6 C 49 1 H 1.0907915 27 6 C 50 1 H 1.0927522 27 6 C 51 1 H 1.0920152 29 6 C 52 1 H 1.0866311 29 6 C 53 1 H 1.0878622 29 6 C 54 1 H 1.0866391 30 6 C 55 1 H 1.0862480 30 6 C 56 1 H 1.0832958 30 6 C 57 1 H 1.0867981 31 6 C 58 1 H 1.0764655 31 6 C 59 1 H 1.0784584 33 6 C 60 1 H 1.0908500 33 6 C 61 1 H 1.0880459 33 6 C 62 1 H 1.0877818 34 6 C 63 1 H 1.0926489 34 6 C 64 1 H 1.0906719 36 6 C 65 1 H 1.0871775 36 6 C 66 1 H 1.0874793 36 6 C 67 1 H 1.0885418 37 6 C 68 1 H 1.0885563 37 6 C 69 1 H 1.0850664 37 6 C 70 1 H 1.0875986 38 6 C 71 1 H 1.0788905 38 6 C 72 1 H 1.0769832 40 6 C 73 1 H 1.1160984 40 6 C 74 1 H 1.0907283 40 6 C 75 1 H 1.0879643 41 6 C 76 1 H 1.0909338 41 6 C 77 1 H 1.0934634 43 6 C 78 1 H 1.0871591 43 6 C 79 1 H 1.0876801 43 6 C 80 1 H 1.0881231 44 6 C 81 1 H 1.0824042 44 6 C 82 1 H 1.0870825 44 6 C 83 1 H 1.0862742 84 7 N 85 1 H 1.0192200 84 7 N 86 1 H 1.0192690 84 7 N 87 1 H 1.0141384 (min) * 5 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 51 1.0900884 1.1160984 1.0764655 6 C 6 C 9 1.4635260 1.5428646 1.3262664 1 H 7 N 3 1.0175425 1.0192690 1.0141384 6 C 7 N 9 1.4494209 1.4617189 1.4388657 7 N 42 Mo 3 2.0357512 2.0872693 1.9887709 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 0.00 0.00 0.00 0.00 0.00 eigval : 24.49 34.34 39.75 46.92 55.97 60.30 eigval : 74.75 79.22 84.82 99.19 108.43 119.48 eigval : 124.61 128.21 131.18 141.77 147.89 150.40 eigval : 157.22 164.72 167.38 175.81 183.04 189.15 eigval : 193.76 197.38 212.77 217.94 226.85 233.74 eigval : 246.68 254.30 259.12 262.10 273.42 276.44 eigval : 286.87 288.64 292.25 297.43 301.02 313.30 eigval : 325.76 331.10 341.79 346.91 353.90 370.75 eigval : 379.74 382.37 386.29 392.08 411.20 414.84 eigval : 416.78 420.18 425.35 428.60 435.14 448.05 eigval : 458.31 459.36 464.92 474.22 479.32 498.40 eigval : 516.49 522.02 536.45 549.40 560.56 578.55 eigval : 580.50 598.50 609.27 694.76 698.17 703.11 eigval : 777.76 792.08 800.97 810.12 849.94 853.79 eigval : 864.98 870.99 873.03 878.52 880.09 885.75 eigval : 887.53 899.44 909.72 911.01 930.46 931.04 eigval : 938.46 943.23 944.55 950.52 961.35 968.86 eigval : 975.55 979.50 983.13 989.30 996.74 1000.60 eigval : 1000.75 1007.65 1009.44 1018.37 1025.53 1026.15 eigval : 1033.78 1038.41 1043.17 1043.63 1049.67 1058.67 eigval : 1073.20 1089.75 1101.44 1118.24 1126.45 1136.91 eigval : 1141.77 1145.06 1146.78 1156.85 1159.05 1164.45 eigval : 1165.50 1172.92 1184.14 1201.86 1218.46 1225.55 eigval : 1234.63 1244.22 1245.34 1248.01 1251.33 1257.00 eigval : 1263.99 1278.26 1282.21 1289.62 1296.71 1301.74 eigval : 1309.85 1317.89 1322.24 1330.04 1343.04 1345.43 eigval : 1349.01 1355.47 1372.75 1378.56 1380.49 1381.87 eigval : 1393.84 1394.31 1398.37 1404.98 1408.14 1413.40 eigval : 1418.90 1422.06 1447.81 1457.59 1463.10 1463.92 eigval : 1466.42 1468.82 1471.15 1473.42 1475.27 1475.66 eigval : 1479.31 1482.25 1484.28 1486.47 1487.49 1492.98 eigval : 1493.50 1495.47 1501.97 1503.52 1506.07 1508.16 eigval : 1509.02 1517.91 1523.14 1523.94 1528.18 1554.17 eigval : 1691.75 1703.81 1712.84 2700.53 2741.24 2795.88 eigval : 2817.31 2820.18 2839.87 2852.39 2859.23 2870.44 eigval : 2908.73 2945.34 2952.58 2959.58 2960.51 2968.65 eigval : 2971.79 2981.15 2981.87 2984.00 2990.37 2990.80 eigval : 3002.18 3006.77 3010.34 3018.55 3020.98 3023.67 eigval : 3023.82 3025.16 3025.53 3026.17 3029.05 3030.14 eigval : 3030.89 3031.53 3032.01 3032.84 3034.27 3036.96 eigval : 3039.49 3043.45 3044.66 3052.03 3081.87 3082.87 eigval : 3085.73 3089.59 3104.29 3115.14 3115.21 3125.37 eigval : 3323.80 3326.72 3425.37 reduced masses (amu) 1: 22.73 2: 20.24 3: 13.04 4: 24.34 5: 11.31 6: 17.81 7: 10.43 8: 10.17 9: 12.12 10: 10.79 11: 9.86 12: 9.04 13: 18.05 14: 11.91 15: 13.66 16: 12.36 17: 10.08 18: 14.90 19: 7.21 20: 7.51 21: 8.17 22: 13.24 23: 14.06 24: 4.86 25: 10.42 26: 16.68 27: 18.46 28: 13.19 29: 11.32 30: 13.72 31: 12.02 32: 13.97 33: 9.68 34: 8.28 35: 17.94 36: 11.63 37: 13.79 38: 21.48 39: 6.69 40: 12.91 41: 13.06 42: 6.91 43: 6.36 44: 16.23 45: 5.64 46: 9.27 47: 15.98 48: 16.70 49: 14.00 50: 7.77 51: 8.27 52: 12.59 53: 19.73 54: 9.90 55: 8.95 56: 9.28 57: 8.84 58: 7.55 59: 8.67 60: 7.81 61: 7.71 62: 8.27 63: 8.76 64: 8.73 65: 7.54 66: 8.46 67: 8.97 68: 8.77 69: 8.43 70: 9.22 71: 10.03 72: 4.49 73: 9.61 74: 9.88 75: 9.21 76: 8.69 77: 10.67 78: 9.40 79: 9.87 80: 9.03 81: 9.24 82: 3.32 83: 3.12 84: 2.99 85: 7.40 86: 8.63 87: 7.91 88: 8.45 89: 6.93 90: 6.53 91: 3.77 92: 4.75 93: 7.16 94: 6.53 95: 6.51 96: 4.84 97: 8.20 98: 8.77 99: 7.16 100: 6.91 101: 6.63 102: 6.10 103: 6.16 104: 5.24 105: 6.04 106: 7.81 107: 6.03 108: 6.57 109: 5.18 110: 5.16 111: 7.50 112: 5.96 113: 5.32 114: 6.82 115: 4.90 116: 5.35 117: 4.83 118: 4.92 119: 5.39 120: 4.79 121: 4.66 122: 4.90 123: 5.25 124: 6.46 125: 7.45 126: 7.54 127: 9.57 128: 9.58 129: 8.75 130: 8.76 131: 5.59 132: 4.84 133: 6.97 134: 7.90 135: 6.33 136: 7.12 137: 7.07 138: 7.47 139: 7.54 140: 7.91 141: 3.46 142: 6.62 143: 5.59 144: 4.66 145: 4.67 146: 6.26 147: 7.71 148: 6.80 149: 4.22 150: 7.16 151: 6.68 152: 5.61 153: 5.84 154: 7.25 155: 7.17 156: 5.23 157: 6.37 158: 3.76 159: 3.96 160: 3.66 161: 3.68 162: 4.19 163: 3.41 164: 3.92 165: 3.44 166: 3.06 167: 2.16 168: 3.07 169: 2.86 170: 3.07 171: 2.91 172: 2.95 173: 2.92 174: 2.72 175: 2.19 176: 2.55 177: 1.95 178: 1.89 179: 1.96 180: 1.74 181: 1.79 182: 1.99 183: 1.91 184: 1.89 185: 1.63 186: 1.70 187: 1.59 188: 1.76 189: 1.95 190: 1.76 191: 1.78 192: 1.61 193: 1.72 194: 1.67 195: 1.67 196: 1.72 197: 1.63 198: 1.62 199: 1.61 200: 1.59 201: 1.70 202: 1.69 203: 1.71 204: 1.70 205: 11.18 206: 11.24 207: 11.23 208: 1.64 209: 1.86 210: 1.77 211: 1.52 212: 1.85 213: 1.73 214: 1.72 215: 1.69 216: 1.52 217: 1.61 218: 1.81 219: 1.70 220: 1.86 221: 1.98 222: 1.52 223: 1.68 224: 1.64 225: 1.61 226: 1.74 227: 1.79 228: 1.82 229: 1.82 230: 1.73 231: 1.76 232: 1.90 233: 1.84 234: 1.76 235: 1.74 236: 1.80 237: 1.86 238: 1.64 239: 1.85 240: 1.46 241: 1.76 242: 1.80 243: 1.67 244: 1.79 245: 1.35 246: 1.62 247: 1.48 248: 1.38 249: 1.64 250: 1.70 251: 1.62 252: 1.76 253: 1.61 254: 1.61 255: 1.70 256: 1.97 257: 1.98 258: 1.97 259: 1.85 260: 1.65 261: 1.86 IR intensities (km·mol⁻¹) 1: 0.02 2: 0.06 3: 0.05 4: 0.03 5: 0.02 6: 0.00 7: 0.15 8: 0.05 9: 0.04 10: 0.02 11: 0.11 12: 0.14 13: 2.21 14: 0.96 15: 0.65 16: 0.60 17: 0.56 18: 1.21 19: 0.31 20: 0.07 21: 0.42 22: 0.08 23: 2.51 24: 1.00 25: 2.01 26: 1.88 27: 5.77 28: 1.73 29: 5.26 30: 5.99 31: 14.33 32: 2.19 33: 8.91 34: 1.28 35: 2.58 36: 5.03 37: 13.19 38: 1.35 39: 2.26 40: 7.46 41: 2.18 42: 2.06 43: 11.51 44: 4.30 45: 6.13 46: 12.29 47: 4.14 48: 5.20 49: 12.52 50: 5.86 51: 11.33 52: 10.84 53: 24.16 54: 2.20 55: 4.19 56: 7.92 57: 11.99 58: 1.32 59: 14.48 60: 16.14 61: 5.79 62: 6.98 63: 3.22 64: 17.11 65: 41.74 66: 6.68 67: 7.42 68: 1.06 69: 17.98 70: 0.81 71: 19.93 72: 90.44 73: 21.52 74: 15.31 75: 33.84 76: 0.87 77: 18.81 78: 1.39 79: 18.50 80: 16.52 81: 0.32 82: 2.48 83: 1.06 84: 3.08 85: 22.16 86: 13.33 87: 12.86 88: 6.85 89: 91.42 90: 50.43 91: 19.48 92: 35.38 93: 4.63 94: 2.74 95: 14.16 96: 20.55 97: 2.19 98: 2.55 99: 23.97 100: 6.01 101: 14.99 102: 12.29 103: 6.64 104: 9.00 105: 25.60 106: 27.45 107: 15.15 108: 30.96 109: 5.55 110: 2.35 111: 29.77 112: 5.75 113: 5.51 114: 6.09 115: 4.12 116: 9.63 117: 11.61 118: 14.41 119: 1.81 120: 5.30 121: 1.78 122: 4.25 123: 3.32 124: 1.85 125: 7.48 126: 7.95 127: 23.21 128: 4.16 129: 14.73 130: 32.51 131: 35.01 132: 46.97 133: 98.39 134: 35.65 135: 48.65 136: 61.38 137: 25.89 138: 97.98 139:152.83 140:269.40 141:217.49 142: 18.26 143: 37.45 144: 14.04 145: 1.02 146: 44.74 147:106.67 148: 77.10 149: 0.85 150: 47.01 151: 54.35 152: 5.98 153: 1.46 154: 11.40 155: 23.08 156: 91.97 157: 22.69 158: 48.84 159: 1.62 160: 4.31 161: 15.39 162: 16.46 163: 21.67 164: 17.10 165: 3.63 166: 4.25 167: 32.77 168: 5.47 169: 8.45 170: 8.39 171: 4.30 172: 0.87 173: 1.67 174: 17.83 175: 9.69 176: 18.33 177: 0.33 178: 0.28 179: 0.14 180: 6.66 181: 3.72 182: 0.25 183: 1.42 184: 2.78 185: 1.61 186: 1.90 187: 2.76 188: 2.77 189: 5.49 190: 1.11 191: 12.59 192: 1.65 193: 6.82 194: 0.58 195: 8.07 196: 5.93 197: 12.25 198: 0.79 199: 1.11 200: 0.17 201: 4.18 202: 11.20 203: 29.88 204: 27.20 205:111.06 206: 58.48 207: 55.33 208: 4.85 209:119.40 210:112.35 211:275.06 212: 42.70 213:148.68 214:130.30 215:179.94 216:306.89 217:141.10 218: 67.18 219: 53.60 220: 56.73 221: 70.07 222: 31.12 223: 35.17 224:105.86 225: 32.88 226: 68.28 227: 48.18 228: 48.53 229: 12.31 230: 97.23 231:124.94 232: 13.52 233: 61.18 234: 20.92 235: 74.45 236:126.80 237: 23.35 238: 32.45 239: 64.44 240:104.79 241: 29.22 242:112.95 243: 53.94 244: 4.04 245: 92.19 246: 35.38 247: 38.76 248: 88.81 249: 19.67 250: 35.18 251: 60.56 252: 19.12 253: 58.30 254: 77.32 255: 15.87 256: 49.54 257: 98.32 258: 73.00 259: 89.68 260: 58.91 261: 19.51 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 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo ................................................... : SETUP : :.................................................: : # frequencies 255 : : # 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 24.49 -1.85811 ( 5.44%) -1.26795 ( 94.56%) -1.30007 2 34.34 -1.65816 ( 18.20%) -1.16783 ( 81.80%) -1.25706 3 39.75 -1.57175 ( 28.54%) -1.12451 ( 71.46%) -1.25214 4 46.92 -1.47382 ( 43.67%) -1.07537 ( 56.33%) -1.24939 5 55.97 -1.36979 ( 61.10%) -1.02310 ( 38.90%) -1.23492 6 60.30 -1.32600 ( 67.90%) -1.00105 ( 32.10%) -1.22168 7 74.75 -1.19980 ( 83.32%) -0.93740 ( 16.68%) -1.15604 8 79.22 -1.16582 ( 86.30%) -0.92022 ( 13.70%) -1.13218 9 84.82 -1.12585 ( 89.23%) -0.89997 ( 10.77%) -1.10152 10 99.19 -1.03466 ( 93.93%) -0.85362 ( 6.07%) -1.02367 11 108.43 -0.98293 ( 95.67%) -0.82722 ( 4.33%) -0.97619 12 119.48 -0.92686 ( 97.02%) -0.79847 ( 2.98%) -0.92304 13 124.61 -0.90268 ( 97.47%) -0.78602 ( 2.53%) -0.89973 14 128.21 -0.88632 ( 97.74%) -0.77759 ( 2.26%) -0.88386 15 131.18 -0.87316 ( 97.93%) -0.77079 ( 2.07%) -0.87105 16 141.77 -0.82882 ( 98.48%) -0.74781 ( 1.52%) -0.82759 17 147.89 -0.80478 ( 98.71%) -0.73529 ( 1.29%) -0.80389 18 150.40 -0.79521 ( 98.79%) -0.73030 ( 1.21%) -0.79442 19 157.22 -0.77010 ( 98.99%) -0.71715 ( 1.01%) -0.76956 20 164.72 -0.74386 ( 99.16%) -0.70336 ( 0.84%) -0.74352 21 167.38 -0.73484 ( 99.21%) -0.69860 ( 0.79%) -0.73455 22 175.81 -0.70733 ( 99.35%) -0.68405 ( 0.65%) -0.70718 23 183.04 -0.68492 ( 99.45%) -0.67212 ( 0.55%) -0.68484 24 189.15 -0.66670 ( 99.51%) -0.66238 ( 0.49%) -0.66667 25 193.76 -0.65342 ( 99.56%) -0.65526 ( 0.44%) -0.65343 26 197.38 -0.64322 ( 99.59%) -0.64977 ( 0.41%) -0.64325 27 212.77 -0.60219 ( 99.70%) -0.62753 ( 0.30%) -0.60226 28 217.94 -0.58918 ( 99.72%) -0.62042 ( 0.28%) -0.58927 29 226.85 -0.56760 ( 99.76%) -0.60855 ( 0.24%) -0.56769 30 233.74 -0.55160 ( 99.79%) -0.59969 ( 0.21%) -0.55170 31 246.68 -0.52301 ( 99.83%) -0.58372 ( 0.17%) -0.52311 32 254.30 -0.50702 ( 99.85%) -0.57471 ( 0.15%) -0.50712 33 259.12 -0.49723 ( 99.86%) -0.56915 ( 0.14%) -0.49733 34 262.10 -0.49127 ( 99.87%) -0.56576 ( 0.13%) -0.49137 35 273.42 -0.46943 ( 99.89%) -0.55323 ( 0.11%) -0.46952 36 276.44 -0.46379 ( 99.89%) -0.54998 ( 0.11%) -0.46388 37 286.87 -0.44494 ( 99.91%) -0.53901 ( 0.09%) -0.44503 38 288.64 -0.44184 ( 99.91%) -0.53719 ( 0.09%) -0.44192 39 292.25 -0.43556 ( 99.91%) -0.53350 ( 0.09%) -0.43564 40 297.43 -0.42675 ( 99.92%) -0.52830 ( 0.08%) -0.42684 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.259E+16 23783.360 150.589 144.013 ROT 0.217E+08 888.752 2.981 36.551 INT 0.563E+23 24672.112 153.570 180.564 TR 0.123E+29 1481.254 4.968 44.750 TOT 26153.3661 158.5378 225.3140 942.7137 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.416780E-01 0.808306E+00 0.107054E+00 0.701252E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -101.386967101794 Eh :: ::.................................................:: :: total energy -102.088219325117 Eh :: :: zero point energy 0.766628126488 Eh :: :: G(RRHO) w/o ZPVE -0.065375903165 Eh :: :: G(RRHO) contrib. 0.701252223323 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -102.088219325117 Eh | | TOTAL ENTHALPY -101.279913156831 Eh | | TOTAL FREE ENERGY -101.386967101794 Eh | | GRADIENT NORM 0.000794776062 Eh/α | | HOMO-LUMO GAP 1.269230523406 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:44:10.254 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 29.699 sec * cpu-time: 0 d, 0 h, 3 min, 52.738 sec * ratio c/w: 7.837 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.103 sec * cpu-time: 0 d, 0 h, 0 min, 0.728 sec * ratio c/w: 7.070 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 8.697 sec * cpu-time: 0 d, 0 h, 1 min, 8.862 sec * ratio c/w: 7.918 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 20.699 sec * cpu-time: 0 d, 0 h, 2 min, 41.733 sec * ratio c/w: 7.814 speedup