----------------------------------------------------------- | ===================== | | 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 09:43:40.557 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 1 --ohess -- orca.xyz hostname : node309 coordinate file : orca.xyz omp threads : 8 molecular fragmentation (1/2 indicates fragments): 111111111111111111112111111111111111111111111111111111111111111111111111 11111111111111 # atoms in fragment 1/2: 85 1 fragment masses (1/2) : 555.69 1.01 CMA distance (Bohr) : 6.516 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 194 : : # atomic orbitals 193 : : # shells 121 : : # electrons 195 : : 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 -105.0601198 -0.105060E+03 0.558E-05 1.54 0.0 T 2 -105.0601198 0.112109E-09 0.762E-05 1.54 141.4 T 3 -105.0601198 -0.134989E-09 0.435E-05 1.54 248.0 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7184019 -19.5487 ... ... ... ... 92 2.0000 -0.4072783 -11.0826 93 2.0000 -0.4008796 -10.9085 94 2.0000 -0.3957703 -10.7695 95 2.0000 -0.3887430 -10.5782 96 2.0000 -0.3815054 -10.3813 97 2.0000 -0.3767365 -10.2515 98 1.0000 -0.3522168 -9.5843 (HOMO) 99 -0.2955940 -8.0435 (LUMO) 100 -0.2550581 -6.9405 101 -0.2483360 -6.7576 102 -0.2258812 -6.1465 103 -0.2166653 -5.8958 ... ... ... 193 1.7133721 46.6232 ------------------------------------------------------------- HL-Gap 0.0566228 Eh 1.5408 eV Fermi-level -0.3441895 Eh -9.3659 eV SCC (total) 0 d, 0 h, 0 min, 0.104 sec SCC setup ... 0 min, 0.003 sec ( 3.149%) Dispersion ... 0 min, 0.002 sec ( 2.203%) classical contributions ... 0 min, 0.000 sec ( 0.260%) integral evaluation ... 0 min, 0.023 sec ( 21.940%) iterations ... 0 min, 0.031 sec ( 30.055%) molecular gradient ... 0 min, 0.043 sec ( 41.274%) printout ... 0 min, 0.001 sec ( 1.081%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -103.704810732977 Eh :: :: total w/o Gsasa/hb -103.676850063161 Eh :: :: gradient norm 0.087990817136 Eh/a0 :: :: HOMO-LUMO gap 1.540785092782 eV :: ::.................................................:: :: SCC energy -105.060119782274 Eh :: :: -> isotropic ES 0.111671150575 Eh :: :: -> anisotropic ES 0.019450322694 Eh :: :: -> anisotropic XC 0.074065862057 Eh :: :: -> dispersion -0.112544235926 Eh :: :: -> Gsolv -0.069975881305 Eh :: :: -> Gelec -0.042015211489 Eh :: :: -> Gsasa -0.032484549688 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.348448873088 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.999998870108 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 258 : : ANC micro-cycles 20 : : degrees of freedom 252 : :.................................................: : 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 1.0048484953463298E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010114 0.010192 0.010273 0.010310 0.010454 0.010586 0.010726 0.010931 0.011036 0.011187 0.011350 Highest eigenvalues 1.464847 1.468157 1.819813 1.831469 1.835114 2.161795 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -105.0601198 -0.105060E+03 0.315E-05 1.54 0.0 T 2 -105.0601198 0.271996E-10 0.463E-05 1.54 233.0 T 3 -105.0601198 -0.346461E-10 0.155E-05 1.54 694.8 T SCC iter. ... 0 min, 0.025 sec gradient ... 0 min, 0.043 sec * total energy : -103.7048107 Eh change -0.1192291E-10 Eh gradient norm : 0.0879907 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3344273 α lambda -0.1708552E-01 maximum displ.: 0.1128331 α in ANC's #71, #159, #72, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -105.1422799 -0.105142E+03 0.204E-01 1.72 0.0 T 2 -105.1414288 0.851132E-03 0.341E-01 1.71 1.0 T 3 -105.1426590 -0.123019E-02 0.935E-02 1.72 1.0 T 4 -105.1426656 -0.656992E-05 0.859E-02 1.71 1.0 T 5 -105.1426781 -0.125348E-04 0.252E-02 1.72 1.0 T 6 -105.1426815 -0.336161E-05 0.172E-02 1.71 1.0 T 7 -105.1426850 -0.356962E-05 0.468E-03 1.71 2.3 T 8 -105.1426851 -0.108355E-06 0.304E-03 1.71 3.6 T 9 -105.1426852 -0.480515E-07 0.188E-03 1.71 5.7 T 10 -105.1426852 -0.133955E-07 0.115E-03 1.71 9.3 T 11 -105.1426852 -0.188000E-07 0.380E-04 1.71 28.4 T 12 -105.1426852 -0.601403E-09 0.364E-04 1.71 29.6 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.043 sec * total energy : -103.7161323 Eh change -0.1132160E-01 Eh gradient norm : 0.0324259 Eh/α predicted -0.9499823E-02 ( -16.09%) displ. norm : 0.3349722 α lambda -0.5008249E-02 maximum displ.: 0.1189616 α in ANC's #71, #15, #36, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -105.1855203 -0.105186E+03 0.161E-01 1.79 0.0 T 2 -105.1854385 0.818275E-04 0.214E-01 1.79 1.0 T 3 -105.1856655 -0.226945E-03 0.732E-02 1.79 1.0 T 4 -105.1856677 -0.222384E-05 0.404E-02 1.79 1.0 T 5 -105.1856843 -0.165916E-04 0.258E-02 1.79 1.0 T 6 -105.1856861 -0.177857E-05 0.702E-03 1.79 1.5 T 7 -105.1856866 -0.536244E-06 0.356E-03 1.79 3.0 T 8 -105.1856866 -0.263350E-07 0.307E-03 1.79 3.5 T 9 -105.1856867 -0.900285E-07 0.794E-04 1.79 13.6 T 10 -105.1856867 -0.629100E-08 0.339E-04 1.79 31.8 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.043 sec * total energy : -103.7184288 Eh change -0.2296460E-02 Eh gradient norm : 0.0171526 Eh/α predicted -0.2794713E-02 ( 21.70%) displ. norm : 0.3550296 α lambda -0.2563921E-02 maximum displ.: 0.1169030 α in ANC's #15, #30, #14, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -105.1928139 -0.105193E+03 0.142E-01 1.85 0.0 T 2 -105.1926924 0.121499E-03 0.205E-01 1.86 1.0 T 3 -105.1928860 -0.193572E-03 0.568E-02 1.85 1.0 T 4 -105.1928826 0.340794E-05 0.363E-02 1.85 1.0 T 5 -105.1928936 -0.109955E-04 0.119E-02 1.85 1.0 T 6 -105.1928941 -0.476891E-06 0.600E-03 1.85 1.8 T 7 -105.1928943 -0.203158E-06 0.437E-03 1.85 2.5 T 8 -105.1928943 -0.551583E-07 0.214E-03 1.85 5.0 T 9 -105.1928944 -0.519366E-07 0.549E-04 1.85 19.6 T 10 -105.1928944 0.941878E-08 0.790E-04 1.85 13.6 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.043 sec * total energy : -103.7187843 Eh change -0.3555085E-03 Eh gradient norm : 0.0224006 Eh/α predicted -0.1443553E-02 ( 306.05%) displ. norm : 0.1750713 α lambda -0.1775198E-02 maximum displ.: 0.0861942 α in ANC's #15, #46, #36, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -105.1842060 -0.105184E+03 0.101E-01 1.79 0.0 T 2 -105.1838346 0.371443E-03 0.217E-01 1.80 1.0 T 3 -105.1843207 -0.486128E-03 0.417E-02 1.79 1.0 T 4 -105.1843165 0.422566E-05 0.390E-02 1.79 1.0 T 5 -105.1843285 -0.120258E-04 0.154E-02 1.79 1.0 T 6 -105.1843317 -0.320479E-05 0.474E-03 1.79 2.3 T 7 -105.1843317 0.296666E-07 0.334E-03 1.79 3.2 T 8 -105.1843319 -0.154773E-06 0.769E-04 1.79 14.0 T 9 -105.1843319 0.798508E-10 0.641E-04 1.79 16.8 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.043 sec * total energy : -103.7198875 Eh change -0.1103247E-02 Eh gradient norm : 0.0060182 Eh/α predicted -0.9148050E-03 ( -17.08%) displ. norm : 0.2913730 α lambda -0.7295990E-03 maximum displ.: 0.1775448 α in ANC's #15, #16, #14, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -105.1804511 -0.105180E+03 0.611E-02 1.77 0.0 T 2 -105.1803934 0.577795E-04 0.114E-01 1.77 1.0 T 3 -105.1804695 -0.761184E-04 0.268E-02 1.77 1.0 T 4 -105.1804642 0.528316E-05 0.290E-02 1.77 1.0 T 5 -105.1804703 -0.611284E-05 0.494E-03 1.77 2.2 T 6 -105.1804705 -0.174230E-06 0.331E-03 1.77 3.3 T 7 -105.1804706 -0.920375E-07 0.149E-03 1.77 7.2 T 8 -105.1804706 -0.120738E-07 0.672E-04 1.77 16.0 T 9 -105.1804706 -0.582514E-08 0.324E-04 1.77 33.2 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.043 sec * total energy : -103.7204516 Eh change -0.5640521E-03 Eh gradient norm : 0.0051044 Eh/α predicted -0.3957727E-03 ( -29.83%) displ. norm : 0.4654084 α lambda -0.8028600E-03 maximum displ.: 0.2689861 α in ANC's #15, #16, #4, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -105.1782907 -0.105178E+03 0.844E-02 1.75 0.0 T 2 -105.1782208 0.698876E-04 0.142E-01 1.76 1.0 T 3 -105.1783192 -0.983475E-04 0.398E-02 1.75 1.0 T 4 -105.1783149 0.426922E-05 0.435E-02 1.76 1.0 T 5 -105.1783214 -0.651501E-05 0.693E-03 1.76 1.6 T 6 -105.1783216 -0.119022E-06 0.508E-03 1.76 2.1 T 7 -105.1783219 -0.304224E-06 0.240E-03 1.76 4.5 T 8 -105.1783219 -0.544189E-07 0.879E-04 1.76 12.3 T 9 -105.1783219 -0.844096E-08 0.573E-04 1.76 18.8 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.043 sec * total energy : -103.7210642 Eh change -0.6125911E-03 Eh gradient norm : 0.0070075 Eh/α predicted -0.4883825E-03 ( -20.28%) displ. norm : 0.4693661 α lambda -0.6283030E-03 maximum displ.: 0.2714911 α in ANC's #15, #4, #16, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -105.1802116 -0.105180E+03 0.726E-02 1.76 0.0 T 2 -105.1801708 0.407711E-04 0.113E-01 1.77 1.0 T 3 -105.1802310 -0.601640E-04 0.366E-02 1.76 1.0 T 4 -105.1802267 0.424206E-05 0.389E-02 1.76 1.0 T 5 -105.1802321 -0.537313E-05 0.959E-03 1.76 1.1 T 6 -105.1802327 -0.641294E-06 0.472E-03 1.76 2.3 T 7 -105.1802329 -0.218771E-06 0.240E-03 1.76 4.5 T 8 -105.1802330 -0.509044E-07 0.690E-04 1.76 15.6 T 9 -105.1802330 -0.262125E-08 0.514E-04 1.76 21.0 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.043 sec * total energy : -103.7215151 Eh change -0.4509075E-03 Eh gradient norm : 0.0065446 Eh/α predicted -0.3833622E-03 ( -14.98%) displ. norm : 0.3735036 α lambda -0.3874284E-03 maximum displ.: 0.2110721 α in ANC's #15, #4, #16, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -105.1841915 -0.105184E+03 0.591E-02 1.78 0.0 T 2 -105.1841790 0.124556E-04 0.727E-02 1.78 1.0 T 3 -105.1842046 -0.255887E-04 0.346E-02 1.77 1.0 T 4 -105.1842053 -0.708342E-06 0.293E-02 1.78 1.0 T 5 -105.1842068 -0.145811E-05 0.111E-02 1.78 1.0 T 6 -105.1842076 -0.884566E-06 0.420E-03 1.78 2.6 T 7 -105.1842078 -0.127754E-06 0.248E-03 1.78 4.3 T 8 -105.1842078 -0.627481E-07 0.624E-04 1.78 17.3 T 9 -105.1842078 -0.381810E-08 0.286E-04 1.78 37.8 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.043 sec * total energy : -103.7217787 Eh change -0.2635561E-03 Eh gradient norm : 0.0044613 Eh/α predicted -0.2207427E-03 ( -16.24%) displ. norm : 0.2565281 α lambda -0.2027812E-03 maximum displ.: 0.1256458 α in ANC's #15, #4, #8, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -105.1871783 -0.105187E+03 0.400E-02 1.78 0.0 T 2 -105.1871751 0.318175E-05 0.408E-02 1.78 1.0 T 3 -105.1871843 -0.916795E-05 0.263E-02 1.78 1.0 T 4 -105.1871864 -0.210445E-05 0.190E-02 1.78 1.0 T 5 -105.1871869 -0.537363E-06 0.822E-03 1.78 1.3 T 6 -105.1871874 -0.462744E-06 0.267E-03 1.78 4.0 T 7 -105.1871874 -0.505854E-07 0.183E-03 1.78 5.9 T 8 -105.1871875 -0.162174E-07 0.682E-04 1.78 15.8 T 9 -105.1871875 -0.966105E-08 0.266E-04 1.78 40.5 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.043 sec * total energy : -103.7219175 Eh change -0.1388958E-03 Eh gradient norm : 0.0031562 Eh/α predicted -0.1080665E-03 ( -22.20%) displ. norm : 0.2167637 α lambda -0.1438591E-03 maximum displ.: 0.1028043 α in ANC's #4, #15, #13, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -105.1882748 -0.105188E+03 0.359E-02 1.78 0.0 T 2 -105.1882732 0.156504E-05 0.414E-02 1.78 1.0 T 3 -105.1882797 -0.648721E-05 0.188E-02 1.78 1.0 T 4 -105.1882796 0.101391E-06 0.109E-02 1.78 1.0 T 5 -105.1882805 -0.910477E-06 0.547E-03 1.78 2.0 T 6 -105.1882807 -0.198985E-06 0.127E-03 1.78 8.5 T 7 -105.1882807 -0.132788E-08 0.117E-03 1.78 9.2 T 8 -105.1882807 -0.744110E-08 0.420E-04 1.78 25.7 T 9 -105.1882807 -0.202556E-08 0.258E-04 1.78 41.7 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.043 sec * total energy : -103.7220222 Eh change -0.1046707E-03 Eh gradient norm : 0.0031939 Eh/α predicted -0.7531049E-04 ( -28.05%) displ. norm : 0.2596613 α lambda -0.1583841E-03 maximum displ.: 0.1188432 α in ANC's #4, #13, #33, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -105.1871079 -0.105187E+03 0.417E-02 1.78 0.0 T 2 -105.1871052 0.268412E-05 0.509E-02 1.78 1.0 T 3 -105.1871131 -0.789530E-05 0.216E-02 1.78 1.0 T 4 -105.1871122 0.977163E-06 0.107E-02 1.78 1.0 T 5 -105.1871135 -0.134819E-05 0.846E-03 1.78 1.3 T 6 -105.1871141 -0.607097E-06 0.183E-03 1.78 5.9 T 7 -105.1871141 -0.485596E-08 0.139E-03 1.78 7.8 T 8 -105.1871141 -0.118483E-07 0.328E-04 1.78 32.8 T 9 -105.1871141 -0.932658E-09 0.284E-04 1.78 37.9 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.043 sec * total energy : -103.7221340 Eh change -0.1118039E-03 Eh gradient norm : 0.0032575 Eh/α predicted -0.8453221E-04 ( -24.39%) displ. norm : 0.2811826 α lambda -0.1637128E-03 maximum displ.: 0.1177213 α in ANC's #4, #10, #13, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -105.1863608 -0.105186E+03 0.428E-02 1.78 0.0 T 2 -105.1863569 0.384178E-05 0.389E-02 1.78 1.0 T 3 -105.1863609 -0.394327E-05 0.311E-02 1.77 1.0 T 4 -105.1863652 -0.431342E-05 0.158E-02 1.77 1.0 T 5 -105.1863661 -0.914953E-06 0.444E-03 1.77 2.4 T 6 -105.1863662 -0.101316E-06 0.196E-03 1.77 5.5 T 7 -105.1863662 0.691557E-08 0.161E-03 1.77 6.7 T 8 -105.1863662 -0.442876E-07 0.515E-04 1.77 21.0 T 9 -105.1863662 -0.241778E-08 0.290E-04 1.77 37.2 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.043 sec * total energy : -103.7222423 Eh change -0.1082568E-03 Eh gradient norm : 0.0036841 Eh/α predicted -0.8832878E-04 ( -18.41%) displ. norm : 0.2945125 α lambda -0.1401718E-03 maximum displ.: 0.1199991 α in ANC's #4, #10, #8, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -105.1828177 -0.105183E+03 0.410E-02 1.77 0.0 T 2 -105.1828156 0.218748E-05 0.348E-02 1.77 1.0 T 3 -105.1828162 -0.641798E-06 0.325E-02 1.77 1.0 T 4 -105.1828195 -0.333479E-05 0.183E-02 1.77 1.0 T 5 -105.1828211 -0.160778E-05 0.466E-03 1.77 2.3 T 6 -105.1828213 -0.151077E-06 0.154E-03 1.77 7.0 T 7 -105.1828213 -0.189082E-07 0.754E-04 1.77 14.3 T 8 -105.1828213 -0.230003E-08 0.520E-04 1.77 20.8 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.043 sec * total energy : -103.7223283 Eh change -0.8605186E-04 Eh gradient norm : 0.0040085 Eh/α predicted -0.7616559E-04 ( -11.49%) displ. norm : 0.2325828 α lambda -0.1503646E-03 maximum displ.: 0.0971516 α in ANC's #10, #6, #15, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -105.1840395 -0.105184E+03 0.386E-02 1.76 0.0 T 2 -105.1840416 -0.214241E-05 0.280E-02 1.76 1.0 T 3 -105.1840397 0.191710E-05 0.324E-02 1.76 1.0 T 4 -105.1840434 -0.375758E-05 0.680E-03 1.76 1.6 T 5 -105.1840439 -0.485430E-06 0.669E-03 1.76 1.6 T 6 -105.1840441 -0.154962E-06 0.170E-03 1.76 6.4 T 7 -105.1840441 -0.151158E-07 0.122E-03 1.76 8.9 T 8 -105.1840441 -0.544640E-08 0.748E-04 1.76 14.4 T 9 -105.1840441 -0.527527E-08 0.216E-04 1.76 49.9 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.043 sec * total energy : -103.7224016 Eh change -0.7328533E-04 Eh gradient norm : 0.0041876 Eh/α predicted -0.7924999E-04 ( 8.14%) displ. norm : 0.2036666 α lambda -0.1063063E-03 maximum displ.: 0.0782702 α in ANC's #4, #8, #10, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -105.1844312 -0.105184E+03 0.456E-02 1.77 0.0 T 2 -105.1844057 0.254286E-04 0.815E-02 1.77 1.0 T 3 -105.1844414 -0.357099E-04 0.195E-02 1.77 1.0 T 4 -105.1844362 0.526174E-05 0.109E-02 1.77 1.0 T 5 -105.1844412 -0.499159E-05 0.552E-03 1.77 2.0 T 6 -105.1844422 -0.105895E-05 0.248E-03 1.77 4.4 T 7 -105.1844422 -0.144913E-07 0.150E-03 1.77 7.2 T 8 -105.1844423 -0.178252E-07 0.695E-04 1.77 15.5 T 9 -105.1844423 -0.345695E-08 0.438E-04 1.77 24.6 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.043 sec * total energy : -103.7224570 Eh change -0.5539771E-04 Eh gradient norm : 0.0032410 Eh/α predicted -0.5535890E-04 ( -0.07%) displ. norm : 0.1017343 α lambda -0.6234755E-04 maximum displ.: 0.0411362 α in ANC's #8, #2, #10, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -105.1862790 -0.105186E+03 0.193E-02 1.77 0.0 T 2 -105.1862782 0.841522E-06 0.250E-02 1.77 1.0 T 3 -105.1862802 -0.199900E-05 0.101E-02 1.77 1.1 T 4 -105.1862799 0.264855E-06 0.601E-03 1.77 1.8 T 5 -105.1862803 -0.432083E-06 0.200E-03 1.77 5.4 T 6 -105.1862804 -0.373492E-07 0.948E-04 1.77 11.4 T 7 -105.1862804 -0.359090E-08 0.689E-04 1.77 15.7 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.043 sec * total energy : -103.7224957 Eh change -0.3867362E-04 Eh gradient norm : 0.0022213 Eh/α predicted -0.3149877E-04 ( -18.55%) displ. norm : 0.1423674 α lambda -0.4338154E-04 maximum displ.: 0.0589180 α in ANC's #8, #4, #2, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -105.1867650 -0.105187E+03 0.189E-02 1.77 0.0 T 2 -105.1867632 0.182174E-05 0.199E-02 1.77 1.0 T 3 -105.1867652 -0.198586E-05 0.129E-02 1.77 1.0 T 4 -105.1867653 -0.113567E-06 0.862E-03 1.77 1.3 T 5 -105.1867658 -0.580758E-06 0.138E-03 1.77 7.8 T 6 -105.1867659 -0.183624E-07 0.624E-04 1.77 17.3 T 7 -105.1867659 -0.529771E-08 0.588E-04 1.77 18.3 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.043 sec * total energy : -103.7225265 Eh change -0.3076590E-04 Eh gradient norm : 0.0013936 Eh/α predicted -0.2213380E-04 ( -28.06%) displ. norm : 0.2438259 α lambda -0.2855494E-04 maximum displ.: 0.1023488 α in ANC's #4, #8, #2, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -105.1860721 -0.105186E+03 0.319E-02 1.77 0.0 T 2 -105.1860638 0.825285E-05 0.380E-02 1.76 1.0 T 3 -105.1860736 -0.976458E-05 0.215E-02 1.76 1.0 T 4 -105.1860714 0.219951E-05 0.141E-02 1.76 1.0 T 5 -105.1860750 -0.364458E-05 0.263E-03 1.76 4.1 T 6 -105.1860750 -0.868087E-08 0.127E-03 1.76 8.5 T 7 -105.1860751 -0.430357E-07 0.658E-04 1.76 16.4 T 8 -105.1860751 -0.100280E-07 0.243E-04 1.76 44.4 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.043 sec * total energy : -103.7225479 Eh change -0.2141883E-04 Eh gradient norm : 0.0016450 Eh/α predicted -0.1465653E-04 ( -31.57%) displ. norm : 0.0439075 α lambda -0.9152099E-05 maximum displ.: 0.0153039 α in ANC's #7, #1, #3, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -105.1866712 -0.105187E+03 0.663E-03 1.76 0.0 T 2 -105.1866710 0.136095E-06 0.717E-03 1.76 1.5 T 3 -105.1866713 -0.256859E-06 0.426E-03 1.76 2.5 T 4 -105.1866712 0.357367E-07 0.259E-03 1.76 4.2 T 5 -105.1866713 -0.854870E-07 0.628E-04 1.76 17.2 T 6 -105.1866713 -0.314404E-08 0.307E-04 1.76 35.2 T SCC iter. ... 0 min, 0.045 sec gradient ... 0 min, 0.043 sec * total energy : -103.7225569 Eh change -0.9014171E-05 Eh gradient norm : 0.0013533 Eh/α predicted -0.4581356E-05 ( -49.18%) displ. norm : 0.0974050 α lambda -0.1514014E-04 maximum displ.: 0.0341884 α in ANC's #1, #7, #4, ... * RMSD in coord.: 0.3804739 α energy gain -0.1774615E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.8648084935286148E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010032 0.010122 0.010159 0.010339 0.010435 0.010661 0.010668 0.010955 0.011031 0.011248 0.011446 Highest eigenvalues 1.524494 1.532212 1.915038 1.921252 1.921484 2.314953 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -105.1865592 -0.105187E+03 0.118E-02 1.76 0.0 T 2 -105.1865571 0.218896E-05 0.145E-02 1.76 1.0 T 3 -105.1865600 -0.298972E-05 0.747E-03 1.76 1.4 T 4 -105.1865597 0.389159E-06 0.621E-03 1.76 1.7 T 5 -105.1865603 -0.593799E-06 0.216E-03 1.76 5.0 T 6 -105.1865603 -0.409024E-07 0.435E-04 1.76 24.8 T 7 -105.1865603 -0.382227E-08 0.319E-04 1.76 33.8 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.043 sec * total energy : -103.7225675 Eh change -0.1063535E-04 Eh gradient norm : 0.0015184 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0338046 α lambda -0.1335073E-04 maximum displ.: 0.0128191 α in ANC's #3, #17, #21, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -105.1861348 -0.105186E+03 0.142E-02 1.76 0.0 T 2 -105.1861347 0.122818E-06 0.171E-02 1.76 1.0 T 3 -105.1861355 -0.793035E-06 0.717E-03 1.76 1.5 T 4 -105.1861354 0.198854E-07 0.352E-03 1.76 3.1 T 5 -105.1861356 -0.171041E-06 0.164E-03 1.76 6.6 T 6 -105.1861356 -0.943957E-08 0.759E-04 1.76 14.2 T 7 -105.1861356 -0.408480E-08 0.488E-04 1.76 22.1 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.043 sec * total energy : -103.7225708 Eh change -0.3298870E-05 Eh gradient norm : 0.0014233 Eh/α predicted -0.6685002E-05 ( 102.65%) displ. norm : 0.0285426 α lambda -0.1176476E-04 maximum displ.: 0.0156093 α in ANC's #3, #48, #33, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -105.1859374 -0.105186E+03 0.107E-02 1.76 0.0 T 2 -105.1859344 0.303458E-05 0.238E-02 1.76 1.0 T 3 -105.1859384 -0.401487E-05 0.396E-03 1.76 2.7 T 4 -105.1859380 0.420233E-06 0.486E-03 1.76 2.2 T 5 -105.1859384 -0.485175E-06 0.199E-03 1.76 5.4 T 6 -105.1859385 -0.261559E-07 0.618E-04 1.76 17.5 T 7 -105.1859385 -0.927623E-08 0.342E-04 1.76 31.6 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.043 sec * total energy : -103.7225772 Eh change -0.6388745E-05 Eh gradient norm : 0.0012340 Eh/α predicted -0.5886476E-05 ( -7.86%) displ. norm : 0.0309036 α lambda -0.9265119E-05 maximum displ.: 0.0173268 α in ANC's #3, #14, #11, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -105.1862376 -0.105186E+03 0.858E-03 1.76 0.0 T 2 -105.1862376 -0.229079E-07 0.766E-03 1.76 1.4 T 3 -105.1862377 -0.105198E-06 0.609E-03 1.76 1.8 T 4 -105.1862377 -0.130484E-07 0.286E-03 1.76 3.8 T 5 -105.1862378 -0.959086E-07 0.120E-03 1.76 9.0 T 6 -105.1862378 -0.519276E-08 0.433E-04 1.76 24.9 T 7 -105.1862378 -0.218181E-08 0.290E-04 1.76 37.2 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.043 sec * total energy : -103.7225801 Eh change -0.2906831E-05 Eh gradient norm : 0.0010958 Eh/α predicted -0.4637108E-05 ( 59.52%) displ. norm : 0.0230374 α lambda -0.6847524E-05 maximum displ.: 0.0144872 α in ANC's #3, #34, #31, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -105.1864298 -0.105186E+03 0.538E-03 1.76 0.0 T 2 -105.1864297 0.518363E-07 0.480E-03 1.76 2.2 T 3 -105.1864298 -0.638091E-07 0.378E-03 1.76 2.9 T 4 -105.1864298 -0.418139E-07 0.210E-03 1.76 5.1 T 5 -105.1864299 -0.279480E-07 0.373E-04 1.76 28.9 T 6 -105.1864299 -0.757524E-09 0.224E-04 1.76 48.1 T SCC iter. ... 0 min, 0.045 sec gradient ... 0 min, 0.043 sec * total energy : -103.7225868 Eh change -0.6667998E-05 Eh gradient norm : 0.0004119 Eh/α predicted -0.3424940E-05 ( -48.64%) displ. norm : 0.0468664 α lambda -0.4770546E-05 maximum displ.: 0.0311832 α in ANC's #3, #34, #11, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -105.1863153 -0.105186E+03 0.830E-03 1.76 0.0 T 2 -105.1863154 -0.124061E-06 0.707E-03 1.76 1.5 T 3 -105.1863156 -0.145389E-06 0.542E-03 1.76 2.0 T 4 -105.1863156 -0.545949E-07 0.230E-03 1.76 4.7 T 5 -105.1863157 -0.562735E-07 0.775E-04 1.76 13.9 T 6 -105.1863157 -0.103631E-08 0.557E-04 1.76 19.4 T SCC iter. ... 0 min, 0.045 sec gradient ... 0 min, 0.043 sec * total energy : -103.7225919 Eh change -0.5122245E-05 Eh gradient norm : 0.0003793 Eh/α predicted -0.2399299E-05 ( -53.16%) displ. norm : 0.0671439 α lambda -0.4608343E-05 maximum displ.: 0.0447495 α in ANC's #3, #11, #31, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -105.1863138 -0.105186E+03 0.707E-03 1.76 0.0 T 2 -105.1863138 -0.624003E-08 0.507E-03 1.76 2.1 T 3 -105.1863137 0.995135E-07 0.643E-03 1.76 1.7 T 4 -105.1863139 -0.159197E-06 0.217E-03 1.76 5.0 T 5 -105.1863140 -0.968944E-07 0.596E-04 1.76 18.1 T 6 -105.1863140 -0.192023E-08 0.345E-04 1.76 31.2 T SCC iter. ... 0 min, 0.045 sec gradient ... 0 min, 0.043 sec * total energy : -103.7225969 Eh change -0.5038558E-05 Eh gradient norm : 0.0005056 Eh/α predicted -0.2310849E-05 ( -54.14%) displ. norm : 0.0654522 α lambda -0.3877125E-05 maximum displ.: 0.0447874 α in ANC's #3, #11, #7, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -105.1864428 -0.105186E+03 0.818E-03 1.76 0.0 T 2 -105.1864428 0.140178E-07 0.862E-03 1.76 1.3 T 3 -105.1864430 -0.213448E-06 0.526E-03 1.76 2.1 T 4 -105.1864429 0.725956E-07 0.277E-03 1.76 3.9 T 5 -105.1864431 -0.135563E-06 0.112E-03 1.76 9.6 T 6 -105.1864431 -0.579263E-08 0.401E-04 1.76 26.9 T 7 -105.1864431 0.954969E-11 0.228E-04 1.76 47.4 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.043 sec * total energy : -103.7226011 Eh change -0.4185464E-05 Eh gradient norm : 0.0003425 Eh/α predicted -0.1946173E-05 ( -53.50%) displ. norm : 0.0442529 α lambda -0.2206805E-05 maximum displ.: 0.0320340 α in ANC's #3, #11, #6, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 28 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0177904 Eh -11.1636 kcal/mol total RMSD : 0.3846309 a0 0.2035 Å total power (kW/mol): -1.6681674 (step) -12.5955 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 3.708 sec optimizer setup ... 0 min, 0.001 sec ( 0.032%) model hessian ... 0 min, 0.439 sec ( 11.829%) ANC generation ... 0 min, 0.014 sec ( 0.390%) coordinate transformation ... 0 min, 0.001 sec ( 0.032%) single point calculation ... 0 min, 3.222 sec ( 86.893%) optimization log ... 0 min, 0.011 sec ( 0.308%) hessian update ... 0 min, 0.001 sec ( 0.032%) rational function ... 0 min, 0.010 sec ( 0.268%) ================ final structure: ================ 86 xtb: 6.5.1 (b24c23e) N -3.85359545595625 -3.45215755124950 2.57545739371738 C -3.75230967258187 -4.11171715275096 1.27702748078707 C -3.03298726079088 -5.45262466923769 1.39625097870149 N -3.66109976223536 -6.22470764655199 2.47193020029335 C -4.87257040610735 -6.92319884299379 2.01952683499622 C -5.82453714293755 -6.90903247329494 3.21765051427318 N -5.89571274227196 -5.52582890207933 3.65949190669413 Mo -4.11816932740378 -4.72791620703966 4.01495628089837 N -2.30215737616543 -5.32554208429520 4.55186615905872 C -1.70326227696680 -6.47241200297872 3.88277672810589 C -2.74111187132889 -7.20589875627606 3.04886517522637 H -1.27818466856274 -7.18101621606484 4.60535455771514 H -0.87835773547474 -6.14495590931358 3.23248144732874 H -3.31667130176760 -7.87999239330245 3.69307333309023 H -2.25763971289211 -7.80800410408530 2.26623076022136 H -6.79501689468211 -7.32138371857680 2.93533779593290 H -5.43002529023119 -7.55199721906327 4.01960594406762 H -5.33302713456174 -6.37080608959636 1.19697712527670 H -4.64840998843534 -7.93969354485627 1.67356961726570 H -3.19362665696649 -3.50565085539693 0.55944077563951 H -4.76009187043257 -4.26023126090970 0.85725793719140 H -1.98815157602382 -5.25968724046833 1.65832735235930 H -3.05775727427668 -5.99824171191861 0.44299659723789 C -1.87560765024972 0.57167784536167 1.32992007395561 C -1.72290026979848 -0.28702693159134 2.32763102932420 C -1.03544397430743 0.10181729542790 3.60250801971855 C -2.15707858184785 -1.72636342909746 2.21263639376078 C -3.67128906018940 -1.99800856482505 2.47992359033368 C -4.53352106786994 -1.38714857136008 1.35945372187314 C -4.08851664512516 -1.30618653472039 3.77882824008225 C -7.08604995397615 -6.02923835594186 6.57228744249610 C -7.97570451836038 -5.30010805440243 5.91403239453400 C -8.79457946063982 -4.24325511485688 6.59001767139864 C -8.26168472338422 -5.54388934197663 4.45684431014310 C -7.21270533263944 -4.91999632627017 3.48773254337002 C -7.73738188881884 -5.09145505449410 2.04437306089881 C -7.13478884554716 -3.41355978702015 3.73365574372413 C -3.29198884847560 -5.12763113231255 8.45316507559992 C -2.84338337082569 -5.86804527667037 7.44766240908151 C -3.68557898620215 -6.94943920121633 6.83544680364127 C -1.46404673531684 -5.69070193279531 6.88048656995828 C -1.38940977525983 -4.81889945889833 5.58802281454467 C 0.08393639631511 -4.81078050589404 5.12133353841376 C -1.71011948450181 -3.36868957617033 5.95712328137770 H -1.55563771748864 1.59725233946503 1.41062344730951 H -2.32282828387663 0.29404540149650 0.39067184614582 H -1.63977207148204 -0.14326735830077 4.47237284091567 H -0.81885879007529 1.16706158958383 3.61632379856214 H -0.09194634728229 -0.43849756549925 3.68887926526333 H -1.59188813290523 -2.33115575992569 2.92651483167943 H -1.90955126688471 -2.07150762425680 1.20705303436742 H -4.49231593984519 -0.30468517210140 1.43075321330169 H -5.57088336548466 -1.69338686306905 1.47213144202402 H -4.19589958975338 -1.66554242864400 0.36543750592528 H -5.14240716424942 -1.46706444619928 3.98562266592910 H -3.51317492191385 -1.66033231684037 4.62780091559142 H -3.92726087029188 -0.23686122593711 3.67196055509170 H -6.56101802297150 -6.84208301629857 6.10127529315935 H -6.88809118563928 -5.87187077238847 7.61946815657177 H -9.83895340981674 -4.55700607768409 6.61260854098285 H -8.74807727316676 -3.29775390564290 6.05557421379728 H -8.46513830099180 -4.08515815858788 7.61377816210111 H -8.31383991720225 -6.61969548828649 4.27871782868103 H -9.23229065650946 -5.11714447656663 4.20370683264535 H -7.94376149457630 -6.12497272097048 1.78097618638759 H -7.02157939878592 -4.67922020848581 1.33598366837615 H -8.66731878153528 -4.53963894746913 1.93642019633301 H -8.11088103184639 -2.96558239866731 3.56215726937167 H -6.82871279293559 -3.18950111398033 4.75038501014934 H -6.42540568979707 -2.97309621242250 3.03696720651270 H -4.26891673076918 -5.28446167958092 8.88225022443032 H -2.69397145670505 -4.35909477805500 8.91286771500757 H -4.08666459836253 -6.59530970497359 5.86828666823694 H -3.09384674562913 -7.84691945387771 6.66182496412213 H -4.51882868747498 -7.20176057672884 7.48594468283874 H -0.82855065311312 -5.20885023465536 7.62387681911845 H -1.03793180533332 -6.67426085834359 6.67123130120792 H 0.49633995217012 -5.80754005132348 4.99582489382947 H 0.69033115480210 -4.30636044003712 5.86858562569855 H 0.18072332637095 -4.26285229853716 4.18617509950836 H -2.62066785742833 -3.28827814241270 6.53975443689410 H -0.90262050511692 -2.96114757014182 6.56065285493827 H -1.79387138221946 -2.77177779421077 5.05277103134850 N -4.59740120609275 -3.76385098677111 5.41253545634127 N -5.01418832243726 -3.13365356734379 6.35365133992718 H -5.06252688928094 -3.57887337330217 7.27323133506414 Bond Distances (Angstroems) --------------------------- N1-C2=1.4599 N1-Mo8=1.9416 N1-C28=1.4686 C2-N1=1.4599 C2-C3=1.5263 C2-Mo8=2.8302 C2-H20=1.0929 C2-H21=1.1018 C3-C2=1.5263 C3-N4=1.4655 C3-H22=1.0943 C3-H23=1.0986 N4-C3=1.4655 N4-C5=1.4698 N4-Mo8=2.1978 N4-C11=1.4635 C5-N4=1.4698 C5-C6=1.5303 C5-H18=1.0926 C5-H19=1.0969 C6-C5=1.5303 C6-N7=1.4538 C6-H16=1.0916 C6-H17=1.1010 N7-C6=1.4538 N7-Mo8=1.9806 N7-C35=1.4598 Mo8-N1=1.9416 Mo8-C2=2.8302 Mo8-N4=2.1978 Mo8-N7=1.9806 Mo8-N9=1.9858 Mo8-N84=1.7642 N9-Mo8=1.9858 N9-C10=1.4566 N9-C42=1.4709 C10-N9=1.4566 C10-C11=1.5200 C10-H12=1.0977 C10-H13=1.1003 C11-N4=1.4635 C11-C10=1.5200 C11-H14=1.0958 C11-H15=1.0995 H12-C10=1.0977 H13-C10=1.1003 H14-C11=1.0958 H15-C11=1.0995 H16-C6=1.0916 H17-C6=1.1010 H18-C5=1.0926 H19-C5=1.0969 H20-C2=1.0929 H21-C2=1.1018 H22-C3=1.0943 H23-C3=1.0986 C24-C25=1.3252 C24-H45=1.0774 C24-H46=1.0767 C25-C24=1.3252 C25-C26=1.4997 C25-C27=1.5078 C26-C25=1.4997 C26-H47=1.0872 C26-H48=1.0871 C26-H49=1.0907 C27-C25=1.5078 C27-C28=1.5614 C27-H50=1.0931 C27-H51=1.0916 C28-N1=1.4686 C28-C27=1.5614 C28-C29=1.5401 C28-C30=1.5297 C29-C28=1.5401 C29-H52=1.0856 C29-H53=1.0875 C29-H54=1.0861 C30-C28=1.5297 C30-H55=1.0860 C30-H56=1.0850 C30-H57=1.0867 C31-C32=1.3253 C31-H58=1.0762 C31-H59=1.0773 C32-C31=1.3253 C32-C33=1.4981 C32-C34=1.5049 C33-C32=1.4981 C33-H60=1.0907 C33-H61=1.0871 C33-H62=1.0870 C34-C32=1.5049 C34-C35=1.5585 C34-H63=1.0917 C34-H64=1.0901 C35-N7=1.4598 C35-C34=1.5585 C35-C36=1.5453 C35-C37=1.5284 C36-C35=1.5453 C36-H65=1.0863 C36-H66=1.0882 C36-H67=1.0867 C37-C35=1.5284 C37-H68=1.0876 C37-H69=1.0852 C37-H70=1.0875 C38-C39=1.3268 C38-H71=1.0785 C38-H72=1.0768 C39-C38=1.3268 C39-C40=1.5012 C39-C41=1.5019 C40-C39=1.5012 C40-H73=1.1053 C40-H74=1.0889 C40-H75=1.0868 C41-C39=1.5019 C41-C42=1.5608 C41-H76=1.0903 C41-H77=1.0921 C42-N9=1.4709 C42-C41=1.5608 C42-C43=1.5455 C42-C44=1.5304 C43-C42=1.5455 C43-H78=1.0860 C43-H79=1.0865 C43-H80=1.0882 C44-C42=1.5304 C44-H81=1.0840 C44-H82=1.0874 C44-H83=1.0868 H45-C24=1.0774 H46-C24=1.0767 H47-C26=1.0872 H48-C26=1.0871 H49-C26=1.0907 H50-C27=1.0931 H51-C27=1.0916 H52-C29=1.0856 H53-C29=1.0875 H54-C29=1.0861 H55-C30=1.0860 H56-C30=1.0850 H57-C30=1.0867 H58-C31=1.0762 H59-C31=1.0773 H60-C33=1.0907 H61-C33=1.0871 H62-C33=1.0870 H63-C34=1.0917 H64-C34=1.0901 H65-C36=1.0863 H66-C36=1.0882 H67-C36=1.0867 H68-C37=1.0876 H69-C37=1.0852 H70-C37=1.0875 H71-C38=1.0785 H72-C38=1.0768 H73-C40=1.1053 H74-C40=1.0889 H75-C40=1.0868 H76-C41=1.0903 H77-C41=1.0921 H78-C43=1.0860 H79-C43=1.0865 H80-C43=1.0882 H81-C44=1.0840 H82-C44=1.0874 H83-C44=1.0868 N84-Mo8=1.7642 N84-N85=1.2069 N85-N84=1.2069 N85-H86=1.0228 H86-N85=1.0228 C H Rav=1.0891 sigma=0.0066 Rmin=1.0762 Rmax=1.1053 51 C C Rav=1.4985 sigma=0.0731 Rmin=1.3252 Rmax=1.5614 21 N H Rav=1.0228 sigma=0.0000 Rmin=1.0228 Rmax=1.0228 1 N C Rav=1.4632 sigma=0.0057 Rmin=1.4538 Rmax=1.4709 9 N N Rav=1.2069 sigma=0.0000 Rmin=1.2069 Rmax=1.2069 1 Mo C Rav=2.8302 sigma=0.0000 Rmin=2.8302 Rmax=2.8302 1 Mo N Rav=1.9740 sigma=0.1381 Rmin=1.7642 Rmax=2.1978 5 selected bond angles (degree) -------------------- Mo8-N1-C2=111.84 C28-N1-C2=112.39 C28-N1-Mo8=135.70 C3-C2-N1=111.11 Mo8-C2-N1= 39.55 Mo8-C2-C3= 78.12 H20-C2-N1=111.65 H20-C2-C3=107.31 H20-C2-Mo8=145.29 H21-C2-N1=109.65 H21-C2-C3=110.02 H21-C2-Mo8=102.77 H21-C2-H20=106.99 N4-C3-C2=108.55 H22-C3-C2=108.29 H22-C3-N4=109.04 H23-C3-C2=110.97 H23-C3-N4=111.44 H23-C3-H22=108.47 C5-N4-C3=112.19 Mo8-N4-C3=104.22 Mo8-N4-C5=111.61 C11-N4-C3=111.91 C11-N4-C5=108.71 C11-N4-Mo8=108.09 C6-C5-N4=105.51 H18-C5-N4=109.81 H18-C5-C6=108.82 H19-C5-N4=111.66 H19-C5-C6=112.50 H19-C5-H18=108.49 N7-C6-C5=106.09 H16-C6-C5=110.31 H16-C6-N7=113.23 H17-C6-C5=110.00 H17-C6-N7=110.60 H17-C6-H16=106.64 Mo8-N7-C6=113.20 C35-N7-C6=113.78 C35-N7-Mo8=131.58 C2-Mo8-N1= 28.61 N4-Mo8-N1= 84.18 N4-Mo8-C2= 56.10 N7-Mo8-N1=104.71 N7-Mo8-C2= 91.73 N7-Mo8-N4= 77.66 N9-Mo8-N1=105.88 N9-Mo8-C2=102.06 N9-Mo8-N4= 78.15 N9-Mo8-N7=138.42 N84-Mo8-N1=105.38 N84-Mo8-C2=133.04 N84-Mo8-N4=170.02 N84-Mo8-N7= 96.81 N84-Mo8-N9=101.46 C10-N9-Mo8=119.26 C42-N9-Mo8=130.87 C42-N9-C10=109.86 C11-C10-N9=110.56 H12-C10-N9=111.41 H12-C10-C11=108.30 H13-C10-N9=110.21 H13-C10-C11=109.35 H13-C10-H12=106.91 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=324.49 C3-C2-N1-C28=141.95 Mo8-C2-N1-C28=177.46 H20-C2-N1-Mo8=204.73 H20-C2-N1-C28= 22.19 H21-C2-N1-Mo8= 86.34 H21-C2-N1-C28=263.79 N4-C3-C2-N1= 50.79 N4-C3-C2-Mo8= 28.58 N4-C3-C2-H20=173.10 N4-C3-C2-H21=289.16 H22-C3-C2-N1=292.53 H22-C3-C2-Mo8=270.32 H22-C3-C2-H20= 54.84 H22-C3-C2-H21=170.90 H23-C3-C2-N1=173.58 H23-C3-C2-Mo8=151.37 H23-C3-C2-H20=295.89 H23-C3-C2-H21= 51.95 C5-N4-C3-C2= 82.46 C5-N4-C3-H22=200.24 C5-N4-C3-H23=319.95 Mo8-N4-C3-C2=321.55 Mo8-N4-C3-H22= 79.32 Mo8-N4-C3-H23=199.04 C11-N4-C3-C2=204.98 C11-N4-C3-H22=322.75 C11-N4-C3-H23= 82.47 C6-C5-N4-C3=214.49 C6-C5-N4-Mo8=331.04 C6-C5-N4-C11= 90.18 H18-C5-N4-C3=331.60 H18-C5-N4-Mo8= 88.15 H18-C5-N4-C11=207.29 H19-C5-N4-C3= 91.98 H19-C5-N4-Mo8=208.53 H19-C5-N4-C11=327.67 N7-C6-C5-N4= 51.25 N7-C6-C5-H18=293.47 N7-C6-C5-H19=173.22 H16-C6-C5-N4=174.25 H16-C6-C5-H18= 56.47 H16-C6-C5-H19=296.21 H17-C6-C5-N4=291.61 H17-C6-C5-H18=173.83 H17-C6-C5-H19= 53.57 Mo8-N7-C6-C5=306.33 Mo8-N7-C6-H16=185.21 Mo8-N7-C6-H17= 65.59 C35-N7-C6-C5=114.25 C35-N7-C6-H16=353.12 C35-N7-C6-H17=233.50 C2-Mo8-N1-C28=183.37 N4-Mo8-N1-C2= 10.20 N4-Mo8-N1-C28=193.56 N7-Mo8-N1-C2=294.61 N7-Mo8-N1-C28=117.98 N9-Mo8-N1-C2= 86.10 N9-Mo8-N1-C28=269.47 N84-Mo8-N1-C2=193.11 N84-Mo8-N1-C28= 16.48 N1-Mo8-N4-C3= 16.66 N1-Mo8-N4-C5=255.36 N1-Mo8-N4-C11=135.86 C2-Mo8-N4-C3= 22.53 C2-Mo8-N4-C5=261.22 C2-Mo8-N4-C11=141.72 N7-Mo8-N4-C3=123.14 N7-Mo8-N4-C5= 1.84 N7-Mo8-N4-C11=242.33 N9-Mo8-N4-C3=269.06 N9-Mo8-N4-C5=147.76 N9-Mo8-N4-C11= 28.26 N84-Mo8-N4-C3=180.25 N84-Mo8-N4-C5= 58.95 N84-Mo8-N4-C11=299.45 N1-Mo8-N7-C6=109.25 N1-Mo8-N7-C35=304.09 C2-Mo8-N7-C6= 83.43 C2-Mo8-N7-C35=278.27 N4-Mo8-N7-C6= 28.73 N4-Mo8-N7-C35=223.57 N9-Mo8-N7-C6=333.02 N9-Mo8-N7-C35=167.85 N84-Mo8-N7-C6=217.17 N84-Mo8-N7-C35= 52.00 C10-N9-Mo8-N1=270.89 C10-N9-Mo8-C2=300.12 C10-N9-Mo8-N4=351.25 C10-N9-Mo8-N7= 46.81 C10-N9-Mo8-N84=161.06 C42-N9-Mo8-N1= 92.55 C42-N9-Mo8-C2=121.79 C42-N9-Mo8-N4=172.92 C42-N9-Mo8-N7=228.48 C42-N9-Mo8-N84=342.73 C11-C10-N9-Mo8=348.06 C11-C10-N9-C42=166.72 H12-C10-N9-Mo8=227.57 H12-C10-N9-C42= 46.23 H13-C10-N9-Mo8=109.07 H13-C10-N9-C42=287.73 CMA Distance (Angstroems) --------------------------- R(CMA): 3.3185 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 194 : : # atomic orbitals 193 : : # shells 121 : : # electrons 195 : : 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 -105.1864431 -0.105186E+03 0.922E-05 1.76 0.0 T 2 -105.1864431 0.254374E-09 0.190E-04 1.76 56.8 T 3 -105.1864431 -0.391736E-09 0.384E-05 1.76 281.0 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7225023 -19.6603 ... ... ... ... 92 2.0000 -0.4088906 -11.1265 93 2.0000 -0.4023876 -10.9495 94 2.0000 -0.3964954 -10.7892 95 2.0000 -0.3860712 -10.5055 96 2.0000 -0.3816674 -10.3857 97 2.0000 -0.3721072 -10.1256 98 1.0000 -0.3518244 -9.5736 (HOMO) 99 -0.2873031 -7.8179 (LUMO) 100 -0.2536162 -6.9012 101 -0.2364267 -6.4335 102 -0.2225279 -6.0553 103 -0.2129236 -5.7939 ... ... ... 193 1.8516424 50.3858 ------------------------------------------------------------- HL-Gap 0.0645213 Eh 1.7557 eV Fermi-level -0.3407648 Eh -9.2727 eV SCC (total) 0 d, 0 h, 0 min, 0.080 sec SCC setup ... 0 min, 0.002 sec ( 2.734%) Dispersion ... 0 min, 0.001 sec ( 1.307%) classical contributions ... 0 min, 0.000 sec ( 0.275%) integral evaluation ... 0 min, 0.009 sec ( 10.864%) iterations ... 0 min, 0.024 sec ( 29.933%) molecular gradient ... 0 min, 0.043 sec ( 53.501%) printout ... 0 min, 0.001 sec ( 1.345%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -103.722601132841 Eh :: :: total w/o Gsasa/hb -103.695497291362 Eh :: :: gradient norm 0.000342581443 Eh/a0 :: :: HOMO-LUMO gap 1.755714324352 eV :: ::.................................................:: :: SCC energy -105.186443091773 Eh :: :: -> isotropic ES 0.111411126324 Eh :: :: -> anisotropic ES 0.016569454490 Eh :: :: -> anisotropic XC 0.071247813055 Eh :: :: -> dispersion -0.116491976206 Eh :: :: -> Gsolv -0.069642925726 Eh :: :: -> Gelec -0.042539084248 Eh :: :: -> Gsasa -0.031627721350 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.456713007828 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000973 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00034 estimated CPU time 21.38 min estimated wall time 2.68 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 -0.00 0.00 eigval : 19.91 31.40 39.82 41.10 46.08 57.29 eigval : 65.39 67.78 77.75 93.13 95.81 107.94 eigval : 114.80 123.53 125.55 130.51 140.25 143.89 eigval : 155.62 157.53 165.98 175.54 179.75 187.49 eigval : 195.96 205.36 214.55 216.97 221.39 226.29 eigval : 235.33 239.97 248.27 254.01 264.83 276.85 eigval : 279.47 291.40 293.18 302.28 307.92 323.85 eigval : 327.68 331.67 346.21 352.36 372.48 377.10 eigval : 385.55 397.08 402.24 405.03 412.47 415.46 eigval : 418.45 422.44 434.45 434.94 438.77 456.60 eigval : 460.57 464.02 471.36 475.17 483.89 514.04 eigval : 533.36 544.30 554.92 558.42 573.72 594.23 eigval : 603.69 615.18 647.98 703.04 711.42 711.94 eigval : 784.02 798.88 810.90 818.90 859.85 866.00 eigval : 870.52 880.75 880.87 888.48 901.02 902.84 eigval : 906.28 909.65 912.99 917.65 933.82 940.65 eigval : 945.03 947.63 950.30 962.69 970.39 973.72 eigval : 974.53 977.16 984.88 992.51 994.80 998.83 eigval : 1004.49 1008.45 1012.59 1027.38 1028.46 1031.55 eigval : 1036.46 1039.08 1041.17 1045.39 1046.16 1047.82 eigval : 1052.90 1068.65 1085.94 1099.60 1116.61 1126.73 eigval : 1131.22 1135.58 1137.57 1142.62 1154.93 1160.26 eigval : 1168.04 1180.07 1180.62 1198.62 1205.40 1212.27 eigval : 1223.76 1234.79 1241.28 1243.62 1245.47 1249.64 eigval : 1253.72 1279.63 1280.70 1286.26 1295.22 1302.61 eigval : 1307.19 1315.68 1318.20 1325.99 1332.68 1337.60 eigval : 1353.04 1381.92 1390.42 1393.85 1395.14 1398.06 eigval : 1398.31 1410.92 1412.52 1414.30 1416.65 1418.49 eigval : 1420.50 1448.42 1454.59 1456.28 1459.87 1461.81 eigval : 1464.72 1465.14 1466.27 1468.64 1471.87 1474.21 eigval : 1476.39 1477.61 1479.91 1481.86 1484.03 1485.89 eigval : 1491.35 1492.85 1494.28 1495.57 1498.98 1501.84 eigval : 1505.81 1514.73 1517.45 1530.39 1709.07 1717.29 eigval : 1717.43 1756.49 2788.21 2839.62 2849.25 2853.89 eigval : 2894.21 2902.55 2903.66 2918.45 2940.03 2956.83 eigval : 2959.50 2962.67 2966.48 2973.46 2974.02 2977.66 eigval : 2981.30 2993.59 2994.50 2998.57 2999.26 3013.59 eigval : 3018.42 3022.89 3027.00 3028.43 3032.20 3032.41 eigval : 3036.20 3037.44 3038.29 3039.17 3041.52 3042.96 eigval : 3043.16 3043.64 3046.08 3046.69 3051.37 3054.17 eigval : 3060.36 3063.50 3065.48 3068.09 3081.55 3090.03 eigval : 3098.80 3102.08 3121.15 3121.83 3124.90 3170.01 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7225023 -19.6603 ... ... ... ... 86 2.0000 -0.4428459 -12.0504 87 2.0000 -0.4403266 -11.9819 88 2.0000 -0.4367809 -11.8854 89 2.0000 -0.4341223 -11.8131 90 2.0000 -0.4325147 -11.7693 91 2.0000 -0.4184997 -11.3880 92 2.0000 -0.4088906 -11.1265 93 2.0000 -0.4023875 -10.9495 94 2.0000 -0.3964953 -10.7892 95 2.0000 -0.3860712 -10.5055 96 2.0000 -0.3816674 -10.3857 97 2.0000 -0.3721073 -10.1256 98 1.0000 -0.3518244 -9.5736 (HOMO) 99 -0.2873031 -7.8179 (LUMO) 100 -0.2536162 -6.9012 101 -0.2364266 -6.4335 102 -0.2225280 -6.0553 103 -0.2129236 -5.7939 104 -0.2061763 -5.6103 105 -0.1949797 -5.3057 106 -0.0743214 -2.0224 107 -0.0527216 -1.4346 108 -0.0161399 -0.4392 109 -0.0082713 -0.2251 ... ... ... 193 1.8516423 50.3858 ------------------------------------------------------------- HL-Gap 0.0645213 Eh 1.7557 eV Fermi-level -0.3407648 Eh -9.2727 eV # Z covCN q C6AA α(0) 1 7 N 2.676 -0.235 26.155 7.596 2 6 C 3.965 0.007 20.383 6.415 3 6 C 3.880 -0.010 20.704 6.469 4 7 N 3.549 -0.107 23.334 7.174 5 6 C 3.815 -0.010 20.742 6.482 6 6 C 3.913 0.016 20.252 6.396 7 7 N 2.679 -0.257 26.664 7.669 8 42 Mo 5.089 0.463 366.348 39.367 9 7 N 2.672 -0.268 26.935 7.708 10 6 C 3.838 0.014 20.315 6.412 11 6 C 3.844 -0.006 20.652 6.464 12 1 H 0.924 0.053 2.277 2.360 13 1 H 0.923 0.051 2.305 2.374 14 1 H 0.924 0.073 2.054 2.241 15 1 H 0.923 0.059 2.207 2.323 16 1 H 0.924 0.062 2.170 2.304 17 1 H 0.923 0.051 2.306 2.375 18 1 H 0.924 0.081 1.970 2.195 19 1 H 0.924 0.062 2.176 2.307 20 1 H 0.924 0.065 2.138 2.287 21 1 H 0.923 0.055 2.255 2.348 22 1 H 0.924 0.082 1.954 2.186 23 1 H 0.923 0.062 2.178 2.308 24 6 C 2.844 -0.111 30.797 9.095 25 6 C 2.935 0.020 27.571 8.611 26 6 C 3.759 -0.118 22.818 6.810 27 6 C 3.811 -0.076 21.938 6.667 28 6 C 3.856 0.091 19.044 6.207 29 6 C 3.759 -0.121 22.862 6.817 30 6 C 3.762 -0.135 23.147 6.858 31 6 C 2.845 -0.112 30.816 9.098 32 6 C 2.936 0.024 27.465 8.595 33 6 C 3.759 -0.118 22.808 6.809 34 6 C 3.813 -0.077 21.963 6.670 35 6 C 3.860 0.094 18.991 6.198 36 6 C 3.760 -0.117 22.793 6.806 37 6 C 3.767 -0.130 23.025 6.839 38 6 C 2.844 -0.113 30.862 9.105 39 6 C 2.935 0.022 27.518 8.603 40 6 C 3.757 -0.108 22.614 6.780 41 6 C 3.812 -0.079 21.992 6.675 42 6 C 3.865 0.092 19.023 6.202 43 6 C 3.761 -0.119 22.828 6.811 44 6 C 3.765 -0.129 23.012 6.837 45 1 H 0.926 0.027 2.633 2.538 46 1 H 0.926 0.033 2.540 2.492 47 1 H 0.925 0.059 2.216 2.328 48 1 H 0.925 0.040 2.442 2.444 49 1 H 0.924 0.048 2.339 2.392 50 1 H 0.924 0.055 2.264 2.353 51 1 H 0.924 0.046 2.373 2.409 52 1 H 0.925 0.058 2.225 2.333 53 1 H 0.925 0.050 2.321 2.383 54 1 H 0.925 0.044 2.403 2.424 55 1 H 0.925 0.072 2.062 2.246 56 1 H 0.925 0.072 2.069 2.249 57 1 H 0.925 0.067 2.117 2.275 58 1 H 0.926 0.039 2.466 2.456 59 1 H 0.926 0.028 2.621 2.532 60 1 H 0.924 0.051 2.305 2.374 61 1 H 0.925 0.059 2.215 2.327 62 1 H 0.925 0.042 2.422 2.433 63 1 H 0.924 0.047 2.362 2.403 64 1 H 0.925 0.056 2.245 2.343 65 1 H 0.925 0.043 2.406 2.426 66 1 H 0.925 0.049 2.339 2.391 67 1 H 0.925 0.053 2.288 2.365 68 1 H 0.925 0.060 2.199 2.319 69 1 H 0.925 0.069 2.102 2.267 70 1 H 0.925 0.075 2.033 2.229 71 1 H 0.926 0.030 2.582 2.513 72 1 H 0.926 0.038 2.472 2.458 73 1 H 0.925 0.082 1.955 2.187 74 1 H 0.925 0.057 2.235 2.338 75 1 H 0.925 0.058 2.219 2.329 76 1 H 0.924 0.056 2.247 2.344 77 1 H 0.924 0.048 2.346 2.395 78 1 H 0.925 0.043 2.408 2.427 79 1 H 0.925 0.050 2.323 2.384 80 1 H 0.925 0.049 2.333 2.388 81 1 H 0.925 0.058 2.218 2.329 82 1 H 0.925 0.060 2.196 2.317 83 1 H 0.925 0.072 2.061 2.245 84 7 N 1.838 -0.107 24.107 7.276 85 7 N 1.897 -0.161 25.272 7.453 86 1 H 0.859 0.180 1.215 1.727 Mol. C6AA /au·bohr⁶ : 65632.717739 Mol. C8AA /au·bohr⁸ : 1716216.647294 Mol. α(0) /au : 397.697175 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 3.374 -- 8 Mo 1.164 2 C 0.992 28 C 0.970 2 6 C 3.982 -- 1 N 0.992 3 C 0.985 20 H 0.951 21 H 0.936 3 6 C 3.968 -- 2 C 0.985 4 N 0.967 23 H 0.964 22 H 0.944 4 7 N 3.457 -- 11 C 0.970 5 C 0.968 3 C 0.967 8 Mo 0.397 5 6 C 3.956 -- 6 C 0.975 4 N 0.968 19 H 0.963 18 H 0.951 6 6 C 3.985 -- 7 N 1.006 5 C 0.975 16 H 0.953 17 H 0.931 7 7 N 3.237 -- 8 Mo 1.007 6 C 1.006 35 C 0.985 8 42 Mo 6.921 -- 84 N 1.591 1 N 1.164 9 N 1.036 7 N 1.007 4 N 0.397 85 N 0.391 9 7 N 3.282 -- 8 Mo 1.036 10 C 1.003 42 C 0.978 10 6 C 3.985 -- 9 N 1.003 11 C 0.987 12 H 0.950 13 H 0.944 11 6 C 3.970 -- 10 C 0.987 4 N 0.970 15 H 0.964 14 H 0.945 12 1 H 0.993 -- 10 C 0.950 13 1 H 0.994 -- 10 C 0.944 14 1 H 0.994 -- 11 C 0.945 15 1 H 0.995 -- 11 C 0.964 16 1 H 0.995 -- 6 C 0.953 17 1 H 0.993 -- 6 C 0.931 18 1 H 0.992 -- 5 C 0.951 19 1 H 0.994 -- 5 C 0.963 20 1 H 0.995 -- 2 C 0.951 21 1 H 0.996 -- 2 C 0.936 22 1 H 0.992 -- 3 C 0.944 23 1 H 0.995 -- 3 C 0.964 24 6 C 3.984 -- 25 C 1.924 45 H 0.976 46 H 0.975 25 6 C 3.985 -- 24 C 1.924 26 C 1.027 27 C 1.009 26 6 C 3.995 -- 25 C 1.027 48 H 0.985 47 H 0.969 49 H 0.968 27 6 C 3.990 -- 25 C 1.009 51 H 0.962 50 H 0.955 28 C 0.941 28 6 C 3.972 -- 30 C 0.987 29 C 0.983 1 N 0.970 27 C 0.941 29 6 C 3.989 -- 28 C 0.983 54 H 0.980 52 H 0.980 53 H 0.975 30 6 C 3.987 -- 28 C 0.987 57 H 0.977 55 H 0.960 56 H 0.947 31 6 C 3.982 -- 32 C 1.908 59 H 0.974 58 H 0.961 32 6 C 3.986 -- 31 C 1.908 33 C 1.028 34 C 1.011 33 6 C 3.994 -- 32 C 1.028 62 H 0.984 61 H 0.969 60 H 0.966 34 6 C 3.979 -- 32 C 1.011 64 H 0.970 63 H 0.963 35 C 0.937 35 6 C 3.970 -- 37 C 0.988 7 N 0.985 36 C 0.974 34 C 0.937 36 6 C 3.985 -- 67 H 0.982 65 H 0.978 35 C 0.974 66 H 0.973 37 6 C 3.990 -- 35 C 0.988 68 H 0.980 69 H 0.954 70 H 0.944 38 6 C 3.982 -- 39 C 1.906 72 H 0.975 71 H 0.973 39 6 C 3.988 -- 38 C 1.906 40 C 1.021 41 C 1.015 40 6 C 3.985 -- 39 C 1.021 75 H 0.979 74 H 0.974 73 H 0.876 41 6 C 3.982 -- 39 C 1.015 76 H 0.969 77 H 0.961 42 C 0.935 42 6 C 3.971 -- 44 C 0.987 43 C 0.982 9 N 0.978 41 C 0.935 43 6 C 3.990 -- 78 H 0.982 79 H 0.982 42 C 0.982 80 H 0.980 44 6 C 3.989 -- 42 C 0.987 82 H 0.979 81 H 0.956 83 H 0.946 45 1 H 0.999 -- 24 C 0.976 46 1 H 0.999 -- 24 C 0.975 47 1 H 0.997 -- 26 C 0.969 48 1 H 0.998 -- 26 C 0.985 49 1 H 0.998 -- 26 C 0.968 50 1 H 0.996 -- 27 C 0.955 51 1 H 0.998 -- 27 C 0.962 52 1 H 0.996 -- 29 C 0.980 53 1 H 0.997 -- 29 C 0.975 54 1 H 0.998 -- 29 C 0.980 55 1 H 0.994 -- 30 C 0.960 56 1 H 0.994 -- 30 C 0.947 57 1 H 0.995 -- 30 C 0.977 58 1 H 0.998 -- 31 C 0.961 59 1 H 0.999 -- 31 C 0.974 60 1 H 0.997 -- 33 C 0.966 61 1 H 0.996 -- 33 C 0.969 62 1 H 0.998 -- 33 C 0.984 63 1 H 0.998 -- 34 C 0.963 64 1 H 0.995 -- 34 C 0.970 65 1 H 0.998 -- 36 C 0.978 66 1 H 0.996 -- 36 C 0.973 67 1 H 0.997 -- 36 C 0.982 68 1 H 0.996 -- 37 C 0.980 69 1 H 0.995 -- 37 C 0.954 70 1 H 0.994 -- 37 C 0.944 71 1 H 0.999 -- 38 C 0.973 72 1 H 0.998 -- 38 C 0.975 73 1 H 0.992 -- 40 C 0.876 74 1 H 0.996 -- 40 C 0.974 75 1 H 0.996 -- 40 C 0.979 76 1 H 0.996 -- 41 C 0.969 77 1 H 0.997 -- 41 C 0.961 78 1 H 0.998 -- 43 C 0.982 79 1 H 0.997 -- 43 C 0.982 80 1 H 0.996 -- 43 C 0.980 81 1 H 0.996 -- 44 C 0.956 82 1 H 0.995 -- 44 C 0.979 83 1 H 0.994 -- 44 C 0.946 84 7 N 3.396 -- 85 N 1.685 8 Mo 1.591 85 7 N 3.002 -- 84 N 1.685 86 H 0.870 8 Mo 0.391 86 1 H 0.964 -- 85 N 0.870 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -7.611 -9.792 6.370 full: -7.439 -10.822 5.979 36.676 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -3.688 109.218 44.917 -68.237 -88.965 -41.229 q+dip: -12.937 119.685 64.331 -61.946 -96.419 -51.394 full: -12.120 120.092 64.644 -61.976 -96.131 -52.524 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 556.7027961 center of mass at/Å : -4.0941486 -4.3637960 4.1004611 moments of inertia/u·Å² : 0.3484568E+04 0.4442590E+04 0.5280569E+04 rotational constants/cm⁻¹ : 0.4837796E-02 0.3794550E-02 0.3192389E-02 * 75 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4598624 2 6 C 3 6 C 1.5263264 3 6 C 4 7 N 1.4655114 4 7 N 5 6 C 1.4697688 5 6 C 6 6 C 1.5303405 6 6 C 7 7 N 1.4538027 1 7 N 8 42 Mo 1.9415760 7 7 N 8 42 Mo 1.9805759 8 42 Mo 9 7 N 1.9857817 (max) 9 7 N 10 6 C 1.4565943 4 7 N 11 6 C 1.4635464 10 6 C 11 6 C 1.5200472 10 6 C 12 1 H 1.0976930 10 6 C 13 1 H 1.1002632 11 6 C 14 1 H 1.0957533 11 6 C 15 1 H 1.0994512 6 6 C 16 1 H 1.0915884 6 6 C 17 1 H 1.1009886 5 6 C 18 1 H 1.0925870 5 6 C 19 1 H 1.0969029 2 6 C 20 1 H 1.0928742 2 6 C 21 1 H 1.1017659 3 6 C 22 1 H 1.0943449 3 6 C 23 1 H 1.0986381 24 6 C 25 6 C 1.3251871 1 7 N 28 6 C 1.4686429 28 6 C 29 6 C 1.5401452 28 6 C 30 6 C 1.5296569 31 6 C 32 6 C 1.3252986 7 7 N 35 6 C 1.4597960 35 6 C 37 6 C 1.5283654 38 6 C 39 6 C 1.3268368 9 7 N 42 6 C 1.4708555 42 6 C 44 6 C 1.5304245 24 6 C 45 1 H 1.0773565 24 6 C 46 1 H 1.0766956 26 6 C 47 1 H 1.0871725 26 6 C 48 1 H 1.0871272 26 6 C 49 1 H 1.0906824 27 6 C 50 1 H 1.0930858 27 6 C 51 1 H 1.0916008 29 6 C 52 1 H 1.0855914 29 6 C 53 1 H 1.0874736 29 6 C 54 1 H 1.0860754 30 6 C 55 1 H 1.0859701 30 6 C 56 1 H 1.0849849 30 6 C 57 1 H 1.0866835 31 6 C 58 1 H 1.0762098 (min) 31 6 C 59 1 H 1.0772836 33 6 C 60 1 H 1.0907187 33 6 C 61 1 H 1.0870902 33 6 C 62 1 H 1.0870197 34 6 C 63 1 H 1.0916997 34 6 C 64 1 H 1.0900761 36 6 C 65 1 H 1.0863376 36 6 C 66 1 H 1.0881758 36 6 C 67 1 H 1.0867096 37 6 C 68 1 H 1.0875898 37 6 C 69 1 H 1.0851836 37 6 C 70 1 H 1.0874777 38 6 C 71 1 H 1.0784703 38 6 C 72 1 H 1.0768471 40 6 C 73 1 H 1.1052947 40 6 C 74 1 H 1.0889273 40 6 C 75 1 H 1.0867929 41 6 C 76 1 H 1.0902594 41 6 C 77 1 H 1.0921310 43 6 C 78 1 H 1.0859829 43 6 C 79 1 H 1.0865266 43 6 C 80 1 H 1.0881703 44 6 C 81 1 H 1.0839851 44 6 C 82 1 H 1.0873791 44 6 C 83 1 H 1.0868170 8 42 Mo 84 7 N 1.7641749 84 7 N 85 7 N 1.2068801 * 5 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 51 1.0890687 1.1052947 1.0762098 6 C 6 C 10 1.4682629 1.5401452 1.3251871 6 C 7 N 9 1.4631534 1.4708555 1.4538027 7 N 7 N 1 1.2068801 1.2068801 1.2068801 7 N 42 Mo 4 1.9180271 1.9857817 1.7641749 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 -0.00 0.00 eigval : 19.91 31.40 39.82 41.10 46.08 57.29 eigval : 65.39 67.78 77.75 93.13 95.81 107.94 eigval : 114.80 123.53 125.55 130.51 140.25 143.89 eigval : 155.62 157.53 165.98 175.54 179.75 187.49 eigval : 195.96 205.36 214.55 216.97 221.39 226.29 eigval : 235.33 239.97 248.27 254.01 264.83 276.85 eigval : 279.47 291.40 293.18 302.28 307.92 323.85 eigval : 327.68 331.67 346.21 352.36 372.48 377.10 eigval : 385.55 397.08 402.24 405.03 412.47 415.46 eigval : 418.45 422.44 434.45 434.94 438.77 456.60 eigval : 460.57 464.02 471.36 475.17 483.89 514.04 eigval : 533.36 544.30 554.92 558.42 573.72 594.23 eigval : 603.69 615.18 647.98 703.04 711.42 711.94 eigval : 784.02 798.88 810.90 818.90 859.85 866.00 eigval : 870.52 880.75 880.87 888.48 901.02 902.84 eigval : 906.28 909.65 912.99 917.65 933.82 940.65 eigval : 945.03 947.63 950.30 962.69 970.39 973.72 eigval : 974.53 977.16 984.88 992.51 994.80 998.83 eigval : 1004.49 1008.45 1012.59 1027.38 1028.46 1031.55 eigval : 1036.46 1039.08 1041.17 1045.39 1046.16 1047.82 eigval : 1052.90 1068.65 1085.94 1099.60 1116.61 1126.73 eigval : 1131.22 1135.58 1137.57 1142.62 1154.93 1160.26 eigval : 1168.04 1180.07 1180.62 1198.62 1205.40 1212.27 eigval : 1223.76 1234.79 1241.28 1243.62 1245.47 1249.64 eigval : 1253.72 1279.63 1280.70 1286.26 1295.22 1302.61 eigval : 1307.19 1315.68 1318.20 1325.99 1332.68 1337.60 eigval : 1353.04 1381.92 1390.42 1393.85 1395.14 1398.06 eigval : 1398.31 1410.92 1412.52 1414.30 1416.65 1418.49 eigval : 1420.50 1448.42 1454.59 1456.28 1459.87 1461.81 eigval : 1464.72 1465.14 1466.27 1468.64 1471.87 1474.21 eigval : 1476.39 1477.61 1479.91 1481.86 1484.03 1485.89 eigval : 1491.35 1492.85 1494.28 1495.57 1498.98 1501.84 eigval : 1505.81 1514.73 1517.45 1530.39 1709.07 1717.29 eigval : 1717.43 1756.49 2788.21 2839.62 2849.25 2853.89 eigval : 2894.21 2902.55 2903.66 2918.45 2940.03 2956.83 eigval : 2959.50 2962.67 2966.48 2973.46 2974.02 2977.66 eigval : 2981.30 2993.59 2994.50 2998.57 2999.26 3013.59 eigval : 3018.42 3022.89 3027.00 3028.43 3032.20 3032.41 eigval : 3036.20 3037.44 3038.29 3039.17 3041.52 3042.96 eigval : 3043.16 3043.64 3046.08 3046.69 3051.37 3054.17 eigval : 3060.36 3063.50 3065.48 3068.09 3081.55 3090.03 eigval : 3098.80 3102.08 3121.15 3121.83 3124.90 3170.01 reduced masses (amu) 1: 22.80 2: 24.45 3: 14.32 4: 14.79 5: 18.84 6: 13.76 7: 11.08 8: 9.78 9: 11.06 10: 11.58 11: 10.25 12: 11.95 13: 11.87 14: 11.57 15: 15.85 16: 11.09 17: 14.14 18: 11.75 19: 14.19 20: 10.36 21: 10.72 22: 3.74 23: 16.16 24: 12.81 25: 11.15 26: 5.25 27: 15.69 28: 16.12 29: 22.95 30: 11.95 31: 12.31 32: 7.88 33: 7.39 34: 10.37 35: 11.31 36: 9.77 37: 18.35 38: 7.12 39: 14.97 40: 21.97 41: 15.19 42: 8.49 43: 7.27 44: 10.33 45: 10.22 46: 4.07 47: 5.77 48: 11.55 49: 9.74 50: 4.25 51: 10.21 52: 14.37 53: 9.35 54: 9.24 55: 8.48 56: 9.33 57: 8.91 58: 13.03 59: 12.44 60: 11.46 61: 9.06 62: 8.61 63: 9.49 64: 10.79 65: 10.03 66: 9.08 67: 12.41 68: 9.63 69: 9.35 70: 9.38 71: 10.85 72: 9.35 73: 8.99 74: 10.86 75: 9.91 76: 8.88 77: 8.97 78: 10.06 79: 9.64 80: 9.39 81: 36.04 82: 3.04 83: 3.10 84: 3.03 85: 7.08 86: 8.81 87: 8.14 88: 8.84 89: 6.92 90: 6.86 91: 7.93 92: 6.21 93: 4.75 94: 8.27 95: 5.90 96: 4.54 97: 5.63 98: 6.11 99: 6.17 100: 6.74 101: 6.49 102: 5.30 103: 5.56 104: 6.00 105: 7.30 106: 7.10 107: 6.54 108: 6.77 109: 5.20 110: 5.27 111: 6.77 112: 7.23 113: 6.36 114: 4.60 115: 5.40 116: 5.73 117: 5.09 118: 5.36 119: 4.57 120: 4.54 121: 5.81 122: 5.48 123: 4.81 124: 4.76 125: 5.36 126: 5.95 127: 7.40 128: 9.92 129: 9.55 130: 8.95 131: 7.98 132: 5.78 133: 5.50 134: 6.44 135: 5.36 136: 7.07 137: 7.64 138: 8.84 139: 7.75 140: 6.79 141: 7.94 142: 5.48 143: 7.93 144: 4.84 145: 5.38 146: 5.71 147: 5.29 148: 5.00 149: 7.13 150: 7.74 151: 7.75 152: 6.11 153: 7.00 154: 7.17 155: 4.51 156: 5.24 157: 5.42 158: 5.62 159: 4.37 160: 3.40 161: 3.87 162: 4.13 163: 4.00 164: 3.08 165: 3.26 166: 3.24 167: 3.18 168: 2.89 169: 2.92 170: 2.91 171: 2.34 172: 2.86 173: 2.87 174: 2.56 175: 2.64 176: 1.66 177: 1.85 178: 1.64 179: 1.97 180: 1.94 181: 1.93 182: 1.91 183: 1.70 184: 1.88 185: 1.59 186: 1.58 187: 1.84 188: 1.74 189: 1.62 190: 1.72 191: 1.71 192: 1.79 193: 1.65 194: 1.65 195: 1.64 196: 1.76 197: 1.59 198: 1.64 199: 1.58 200: 1.58 201: 1.63 202: 1.61 203: 11.28 204: 11.28 205: 11.25 206: 13.87 207: 1.70 208: 1.76 209: 1.76 210: 1.86 211: 1.77 212: 1.74 213: 1.55 214: 1.75 215: 1.68 216: 1.73 217: 1.81 218: 1.71 219: 1.81 220: 1.79 221: 1.60 222: 1.71 223: 1.71 224: 1.79 225: 1.77 226: 1.66 227: 1.67 228: 1.73 229: 1.77 230: 1.77 231: 1.85 232: 1.86 233: 1.73 234: 1.76 235: 1.74 236: 1.75 237: 1.84 238: 1.73 239: 1.78 240: 1.81 241: 1.62 242: 1.64 243: 1.79 244: 1.70 245: 1.43 246: 1.44 247: 1.71 248: 1.56 249: 1.72 250: 1.56 251: 1.69 252: 1.61 253: 1.55 254: 1.54 255: 1.99 256: 2.07 257: 2.05 258: 1.78 IR intensities (km·mol⁻¹) 1: 2.67 2: 1.68 3: 1.37 4: 1.01 5: 0.85 6: 0.79 7: 1.64 8: 0.28 9: 0.43 10: 0.12 11: 2.10 12: 0.04 13: 0.36 14: 0.17 15: 0.92 16: 0.56 17: 3.50 18: 2.48 19: 1.15 20: 1.24 21: 0.18 22: 0.42 23: 2.97 24: 0.52 25: 2.33 26: 1.15 27: 3.00 28: 3.04 29: 4.65 30: 6.60 31: 4.74 32: 0.52 33: 17.49 34: 5.46 35: 0.99 36: 9.47 37: 18.39 38: 11.68 39: 22.96 40: 20.31 41: 5.40 42: 0.99 43: 0.22 44: 4.48 45: 9.64 46: 0.15 47: 1.79 48: 8.54 49: 3.26 50: 0.04 51: 14.08 52: 25.93 53: 3.63 54: 1.11 55: 4.81 56: 3.52 57: 2.91 58: 7.32 59: 11.82 60: 8.77 61: 0.16 62: 2.62 63: 2.62 64: 10.55 65: 5.77 66: 5.42 67: 3.37 68: 5.53 69: 6.59 70: 4.33 71: 1.04 72: 7.73 73: 2.60 74: 16.96 75: 6.54 76: 6.36 77: 8.15 78: 4.18 79: 12.78 80: 4.06 81: 26.19 82: 5.25 83: 2.49 84: 2.32 85: 19.86 86: 9.14 87: 20.39 88: 7.19 89: 4.91 90: 9.82 91: 11.96 92: 4.70 93: 34.71 94: 1.64 95: 2.38 96: 34.60 97: 21.48 98: 9.46 99: 12.60 100: 4.43 101: 2.80 102: 2.19 103: 0.57 104: 7.74 105: 13.94 106: 16.36 107: 7.03 108: 0.44 109: 3.67 110: 1.06 111: 10.66 112: 8.63 113: 3.23 114: 5.56 115: 2.35 116: 13.98 117: 12.97 118: 5.49 119: 3.13 120: 1.03 121: 50.21 122: 10.99 123: 7.52 124: 0.97 125:221.67 126:161.49 127: 14.51 128: 23.24 129: 6.39 130: 18.11 131: 24.93 132: 30.33 133: 28.00 134: 24.15 135: 32.64 136: 0.21 137: 61.70 138: 44.09 139:109.49 140: 67.15 141: 45.96 142: 3.55 143: 36.55 144: 23.65 145: 8.76 146: 13.84 147: 18.05 148: 47.11 149: 25.74 150: 46.84 151: 52.92 152: 10.78 153: 3.43 154: 11.02 155: 2.97 156: 24.26 157: 37.75 158: 17.18 159: 4.78 160: 5.48 161: 18.48 162: 9.97 163: 12.26 164: 3.72 165: 3.26 166: 4.74 167: 1.57 168: 8.44 169: 20.30 170: 11.18 171: 3.55 172: 4.19 173: 7.69 174: 16.84 175: 10.80 176: 3.48 177: 6.52 178: 7.19 179: 0.14 180: 1.06 181: 1.05 182: 3.06 183: 3.84 184: 3.33 185: 1.78 186: 13.85 187: 4.59 188: 0.57 189: 1.14 190: 5.87 191: 5.59 192: 0.08 193: 6.23 194: 4.11 195: 5.86 196: 4.79 197: 4.46 198: 12.82 199: 17.02 200: 10.05 201: 8.20 202: 2.33 203: 3.29 204: 31.25 205: 31.49 206:****** 207:163.13 208: 32.47 209: 28.94 210: 36.73 211: 18.05 212: 57.21 213: 83.66 214: 67.35 215: 23.93 216: 3.26 217: 60.20 218: 7.12 219: 44.97 220: 7.13 221: 64.74 222: 38.73 223: 13.63 224: 45.57 225: 11.25 226: 53.22 227: 84.72 228: 31.50 229: 28.74 230: 26.93 231: 70.27 232: 30.71 233: 42.26 234: 4.27 235: 7.48 236: 41.92 237: 52.84 238: 15.72 239: 64.59 240: 36.12 241: 33.23 242: 42.13 243: 32.19 244: 20.67 245:109.93 246: 83.02 247: 21.59 248: 23.66 249: 10.01 250: 13.95 251: 12.36 252: 36.87 253: 38.44 254: 50.99 255: 46.85 256: 61.99 257: 75.19 258: 15.69 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: 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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 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 252 : : # 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 19.91 -1.98079 ( 2.45%) -1.32934 ( 97.55%) -1.34530 2 31.40 -1.71106 ( 13.46%) -1.19433 ( 86.54%) -1.26388 3 39.82 -1.57067 ( 28.69%) -1.12397 ( 71.31%) -1.25211 4 41.10 -1.55193 ( 31.35%) -1.11457 ( 68.65%) -1.25169 5 46.08 -1.48447 ( 41.91%) -1.08072 ( 58.09%) -1.24991 6 57.29 -1.35606 ( 63.29%) -1.01619 ( 36.71%) -1.23130 7 65.39 -1.27828 ( 74.53%) -0.97702 ( 25.47%) -1.20155 8 67.78 -1.25722 ( 77.16%) -0.96639 ( 22.84%) -1.19078 9 77.75 -1.17673 ( 85.40%) -0.92574 ( 14.60%) -1.14008 10 93.13 -1.07131 ( 92.33%) -0.87228 ( 7.67%) -1.05605 11 95.81 -1.05480 ( 93.09%) -0.86388 ( 6.91%) -1.04162 12 107.94 -0.98559 ( 95.60%) -0.82857 ( 4.40%) -0.97868 13 114.80 -0.94994 ( 96.53%) -0.81032 ( 3.47%) -0.94509 14 123.53 -0.90769 ( 97.39%) -0.78860 ( 2.61%) -0.90457 15 125.55 -0.89835 ( 97.55%) -0.78379 ( 2.45%) -0.89554 16 130.51 -0.87611 ( 97.89%) -0.77231 ( 2.11%) -0.87392 17 140.25 -0.83494 ( 98.41%) -0.75099 ( 1.59%) -0.83361 18 143.89 -0.82035 ( 98.56%) -0.74340 ( 1.44%) -0.81924 19 155.62 -0.77589 ( 98.95%) -0.72019 ( 1.05%) -0.77530 20 157.53 -0.76898 ( 99.00%) -0.71657 ( 1.00%) -0.76846 21 165.98 -0.73956 ( 99.18%) -0.70109 ( 0.82%) -0.73924 22 175.54 -0.70819 ( 99.35%) -0.68450 ( 0.65%) -0.70803 23 179.75 -0.69500 ( 99.40%) -0.67749 ( 0.60%) -0.69489 24 187.49 -0.67159 ( 99.50%) -0.66500 ( 0.50%) -0.67156 25 195.96 -0.64719 ( 99.58%) -0.65191 ( 0.42%) -0.64721 26 205.36 -0.62151 ( 99.65%) -0.63803 ( 0.35%) -0.62156 27 214.55 -0.59767 ( 99.71%) -0.62506 ( 0.29%) -0.59775 28 216.97 -0.59160 ( 99.72%) -0.62174 ( 0.28%) -0.59168 29 221.39 -0.58070 ( 99.74%) -0.61576 ( 0.26%) -0.58079 30 226.29 -0.56891 ( 99.76%) -0.60927 ( 0.24%) -0.56901 31 235.33 -0.54797 ( 99.80%) -0.59767 ( 0.20%) -0.54807 32 239.97 -0.53759 ( 99.81%) -0.59189 ( 0.19%) -0.53769 33 248.27 -0.51963 ( 99.84%) -0.58182 ( 0.16%) -0.51973 34 254.01 -0.50763 ( 99.85%) -0.57505 ( 0.15%) -0.50773 35 264.83 -0.48591 ( 99.87%) -0.56270 ( 0.13%) -0.48600 36 276.85 -0.46305 ( 99.89%) -0.54955 ( 0.11%) -0.46314 37 279.47 -0.45823 ( 99.90%) -0.54675 ( 0.10%) -0.45832 38 291.40 -0.43703 ( 99.91%) -0.53436 ( 0.09%) -0.43711 39 293.18 -0.43397 ( 99.92%) -0.53257 ( 0.08%) -0.43406 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.988E+16 23801.725 148.974 145.338 ROT 0.218E+08 888.752 2.981 36.564 INT 0.216E+24 24690.478 151.955 181.902 TR 0.127E+29 1481.254 4.968 44.815 TOT 26171.7317 156.9230 226.7176 948.5863 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.417073E-01 0.792517E+00 0.107721E+00 0.684796E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -103.037804666470 Eh :: ::.................................................:: :: total energy -103.722601133558 Eh :: :: zero point energy 0.750809995295 Eh :: :: G(RRHO) w/o ZPVE -0.066013528207 Eh :: :: G(RRHO) contrib. 0.684796467088 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -103.722601133558 Eh | | TOTAL ENTHALPY -102.930083829088 Eh | | TOTAL FREE ENERGY -103.037804666470 Eh | | GRADIENT NORM 0.000342629336 Eh/α | | HOMO-LUMO GAP 1.755712900565 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:44:05.051 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 24.494 sec * cpu-time: 0 d, 0 h, 3 min, 11.808 sec * ratio c/w: 7.831 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.105 sec * cpu-time: 0 d, 0 h, 0 min, 0.816 sec * ratio c/w: 7.737 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 3.801 sec * cpu-time: 0 d, 0 h, 0 min, 30.020 sec * ratio c/w: 7.898 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 20.381 sec * cpu-time: 0 d, 0 h, 2 min, 39.507 sec * ratio c/w: 7.826 speedup