----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 09:49:39.893 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node070 coordinate file : orca.xyz omp threads : 8 molecular fragmentation (1/2 indicates fragments): 111111111111211121112111111111111111111111111111111111111111111111111111 11111111111111111111111111111111111111111111111 # atoms in fragment 1/2: 116 3 fragment masses (1/2) : 692.98 3.02 CMA distance (Bohr) : 3.999 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 257 : : # atomic orbitals 256 : : # shells 164 : : # electrons 257 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? true : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -137.4568702 -0.137457E+03 0.179E-05 2.08 0.0 T 2 -137.4568702 0.333671E-10 0.840E-05 2.08 109.1 T 3 -137.4568702 -0.347029E-10 0.967E-06 2.08 947.9 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6563663 -17.8606 ... ... ... ... 123 2.0000 -0.3655639 -9.9475 124 2.0000 -0.3643317 -9.9140 125 2.0000 -0.3154187 -8.5830 126 2.0000 -0.3140432 -8.5455 127 2.0000 -0.2982238 -8.1151 128 1.6849 -0.2587361 -7.0406 129 1.3151 -0.2572611 -7.0004 (HOMO) 130 -0.1808497 -4.9212 (LUMO) 131 -0.1514098 -4.1201 132 -0.1444508 -3.9307 133 -0.0457482 -1.2449 134 0.0123967 0.3373 ... ... ... 256 1.7276197 47.0109 ------------------------------------------------------------- HL-Gap 0.0764114 Eh 2.0793 eV Fermi-level -0.2385270 Eh -6.4907 eV SCC (total) 0 d, 0 h, 0 min, 0.106 sec SCC setup ... 0 min, 0.003 sec ( 2.984%) Dispersion ... 0 min, 0.002 sec ( 2.112%) classical contributions ... 0 min, 0.000 sec ( 0.388%) integral evaluation ... 0 min, 0.011 sec ( 10.158%) iterations ... 0 min, 0.030 sec ( 27.855%) molecular gradient ... 0 min, 0.059 sec ( 55.424%) printout ... 0 min, 0.001 sec ( 1.057%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -135.739533315678 Eh :: :: total w/o Gsasa/hb -135.701992270710 Eh :: :: gradient norm 0.085640654940 Eh/a0 :: :: HOMO-LUMO gap 2.079260920460 eV :: ::.................................................:: :: SCC energy -137.456870188543 Eh :: :: -> isotropic ES 0.060835666675 Eh :: :: -> anisotropic ES 0.046346168240 Eh :: :: -> anisotropic XC 0.079315697631 Eh :: :: -> dispersion -0.144549788186 Eh :: :: -> Gsolv -0.037816138043 Eh :: :: -> Gelec -0.000275093075 Eh :: :: -> Gsasa -0.042064924840 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.709634505089 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 357 : : ANC micro-cycles 20 : : degrees of freedom 351 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9811761380991862E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010048 0.010067 0.010146 0.010226 0.010337 0.010394 0.010494 0.010571 0.010611 0.010730 0.010877 Highest eigenvalues 1.299094 1.324173 1.331058 1.366284 1.406449 1.408117 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -137.4568702 -0.137457E+03 0.145E-05 2.08 0.0 T 2 -137.4568702 0.276259E-10 0.652E-05 2.08 140.7 T 3 -137.4568702 -0.264606E-10 0.178E-05 2.08 514.6 T SCC iter. ... 0 min, 0.028 sec gradient ... 0 min, 0.059 sec * total energy : -135.7395333 Eh change 0.1961098E-11 Eh gradient norm : 0.0856407 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3347068 α lambda -0.1618484E-01 maximum displ.: 0.1237892 α in ANC's #81, #225, #146, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -137.5397020 -0.137540E+03 0.640E-01 2.23 0.0 T 2 -137.5118104 0.278917E-01 0.272E+00 2.15 1.0 T 3 -137.5411140 -0.293036E-01 0.293E-01 2.22 1.0 T 4 -137.5403641 0.749896E-03 0.421E-01 2.24 1.0 T 5 -137.5411722 -0.808065E-03 0.270E-01 2.25 1.0 T 6 -137.5414504 -0.278235E-03 0.154E-01 2.25 1.0 T 7 -137.5415499 -0.995503E-04 0.236E-02 2.25 1.0 T 8 -137.5415463 0.362672E-05 0.362E-02 2.25 1.0 T 9 -137.5415520 -0.564923E-05 0.608E-03 2.25 1.5 T 10 -137.5415517 0.234581E-06 0.115E-02 2.25 1.0 T 11 -137.5415521 -0.415330E-06 0.534E-03 2.25 1.7 T 12 -137.5415523 -0.113168E-06 0.113E-03 2.25 8.1 T 13 -137.5415523 -0.739885E-08 0.590E-04 2.25 15.5 T 14 -137.5415523 0.707615E-09 0.777E-04 2.25 11.8 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.059 sec * total energy : -135.7496601 Eh change -0.1012681E-01 Eh gradient norm : 0.0367903 Eh/α predicted -0.9000169E-02 ( -11.13%) displ. norm : 0.3551063 α lambda -0.6268729E-02 maximum displ.: 0.1570316 α in ANC's #81, #44, #68, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -137.5957642 -0.137596E+03 0.308E-01 2.12 0.0 T 2 -137.5838789 0.118853E-01 0.166E+00 2.11 1.0 T 3 -137.5962269 -0.123480E-01 0.886E-02 2.12 1.0 T 4 -137.5960841 0.142863E-03 0.166E-01 2.11 1.0 T 5 -137.5960276 0.564680E-04 0.192E-01 2.10 1.0 T 6 -137.5962524 -0.224773E-03 0.273E-02 2.11 1.0 T 7 -137.5962556 -0.326858E-05 0.210E-02 2.11 1.0 T 8 -137.5962581 -0.245959E-05 0.388E-03 2.11 2.4 T 9 -137.5962579 0.208550E-06 0.403E-03 2.11 2.3 T 10 -137.5962584 -0.549970E-06 0.231E-03 2.11 4.0 T 11 -137.5962585 -0.582514E-07 0.867E-04 2.11 10.6 T 12 -137.5962585 0.326750E-08 0.626E-04 2.11 14.7 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.059 sec * total energy : -135.7518878 Eh change -0.2227672E-02 Eh gradient norm : 0.0195521 Eh/α predicted -0.3530262E-02 ( 58.47%) displ. norm : 0.1819513 α lambda -0.1742160E-02 maximum displ.: 0.0728958 α in ANC's #16, #44, #169, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -137.5916175 -0.137592E+03 0.241E-01 2.18 0.0 T 2 -137.5847313 0.688613E-02 0.130E+00 2.16 1.0 T 3 -137.5918292 -0.709783E-02 0.673E-02 2.18 1.0 T 4 -137.5914906 0.338537E-03 0.234E-01 2.19 1.0 T 5 -137.5918136 -0.322962E-03 0.741E-02 2.19 1.0 T 6 -137.5918478 -0.342089E-04 0.170E-02 2.19 1.0 T 7 -137.5918492 -0.134133E-05 0.950E-03 2.19 1.0 T 8 -137.5918495 -0.328785E-06 0.222E-03 2.19 4.1 T 9 -137.5918495 -0.565644E-07 0.152E-03 2.19 6.0 T 10 -137.5918496 -0.807862E-07 0.101E-03 2.19 9.1 T 11 -137.5918496 -0.647267E-08 0.322E-04 2.19 28.5 T 12 -137.5918496 -0.186503E-09 0.206E-04 2.19 44.5 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.061 sec * total energy : -135.7528933 Eh change -0.1005528E-02 Eh gradient norm : 0.0064880 Eh/α predicted -0.8999347E-03 ( -10.50%) displ. norm : 0.2050983 α lambda -0.5280735E-03 maximum displ.: 0.0935515 α in ANC's #16, #44, #18, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -137.5841613 -0.137584E+03 0.937E-02 2.20 0.0 T 2 -137.5829567 0.120464E-02 0.547E-01 2.19 1.0 T 3 -137.5841918 -0.123513E-02 0.304E-02 2.20 1.0 T 4 -137.5841917 0.634795E-07 0.288E-02 2.20 1.0 T 5 -137.5841888 0.290003E-05 0.370E-02 2.20 1.0 T 6 -137.5841964 -0.754807E-05 0.951E-03 2.20 1.0 T 7 -137.5841968 -0.395680E-06 0.469E-03 2.20 2.0 T 8 -137.5841969 -0.138392E-06 0.949E-04 2.20 9.7 T 9 -137.5841969 -0.945732E-08 0.294E-04 2.20 31.2 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.058 sec * total energy : -135.7533173 Eh change -0.4239750E-03 Eh gradient norm : 0.0045794 Eh/α predicted -0.2751484E-03 ( -35.10%) displ. norm : 0.4422316 α lambda -0.7864106E-03 maximum displ.: 0.1998941 α in ANC's #16, #44, #10, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -137.5780959 -0.137578E+03 0.177E-01 2.21 0.0 T 2 -137.5742694 0.382645E-02 0.993E-01 2.20 1.0 T 3 -137.5781951 -0.392570E-02 0.648E-02 2.21 1.0 T 4 -137.5782048 -0.961500E-05 0.480E-02 2.21 1.0 T 5 -137.5781941 0.106177E-04 0.642E-02 2.21 1.0 T 6 -137.5782165 -0.223397E-04 0.199E-02 2.21 1.0 T 7 -137.5782183 -0.183682E-05 0.884E-03 2.21 1.0 T 8 -137.5782188 -0.483304E-06 0.209E-03 2.21 4.4 T 9 -137.5782189 -0.454984E-07 0.936E-04 2.21 9.8 T 10 -137.5782189 -0.135888E-07 0.556E-04 2.21 16.5 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.061 sec * total energy : -135.7538711 Eh change -0.5538437E-03 Eh gradient norm : 0.0078062 Eh/α predicted -0.4701209E-03 ( -15.12%) displ. norm : 0.3604257 α lambda -0.4362163E-03 maximum displ.: 0.1577750 α in ANC's #16, #44, #10, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -137.5788775 -0.137579E+03 0.157E-01 2.22 0.0 T 2 -137.5757180 0.315956E-02 0.907E-01 2.21 1.0 T 3 -137.5789608 -0.324285E-02 0.500E-02 2.23 1.0 T 4 -137.5789685 -0.760958E-05 0.316E-02 2.23 1.0 T 5 -137.5789570 0.114426E-04 0.528E-02 2.22 1.0 T 6 -137.5789730 -0.159985E-04 0.150E-02 2.23 1.0 T 7 -137.5789740 -0.983174E-06 0.704E-03 2.23 1.3 T 8 -137.5789743 -0.287780E-06 0.153E-03 2.23 6.0 T 9 -137.5789743 -0.227685E-07 0.102E-03 2.23 9.0 T 10 -137.5789743 -0.178384E-07 0.505E-04 2.23 18.2 T 11 -137.5789743 -0.136063E-08 0.303E-04 2.23 30.2 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.059 sec * total energy : -135.7542067 Eh change -0.3355987E-03 Eh gradient norm : 0.0081788 Eh/α predicted -0.2464456E-03 ( -26.57%) displ. norm : 0.3917718 α lambda -0.4631121E-03 maximum displ.: 0.1585106 α in ANC's #16, #10, #18, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -137.5841684 -0.137584E+03 0.185E-01 2.25 0.0 T 2 -137.5796618 0.450659E-02 0.108E+00 2.23 1.0 T 3 -137.5842947 -0.463292E-02 0.490E-02 2.25 1.0 T 4 -137.5843020 -0.726616E-05 0.306E-02 2.25 1.0 T 5 -137.5842853 0.166503E-04 0.588E-02 2.25 1.0 T 6 -137.5843060 -0.206701E-04 0.137E-02 2.25 1.0 T 7 -137.5843066 -0.671702E-06 0.862E-03 2.25 1.1 T 8 -137.5843071 -0.423692E-06 0.150E-03 2.25 6.1 T 9 -137.5843071 -0.172083E-07 0.126E-03 2.25 7.2 T 10 -137.5843071 -0.235146E-07 0.766E-04 2.25 12.0 T 11 -137.5843071 -0.265496E-08 0.266E-04 2.25 34.4 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.062 sec * total energy : -135.7545567 Eh change -0.3499692E-03 Eh gradient norm : 0.0054595 Eh/α predicted -0.2671360E-03 ( -23.67%) displ. norm : 0.3650072 α lambda -0.3505092E-03 maximum displ.: 0.1476642 α in ANC's #10, #16, #6, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -137.5888902 -0.137589E+03 0.178E-01 2.28 0.0 T 2 -137.5843412 0.454904E-02 0.105E+00 2.26 1.0 T 3 -137.5890184 -0.467716E-02 0.411E-02 2.28 1.0 T 4 -137.5890241 -0.575612E-05 0.233E-02 2.28 1.0 T 5 -137.5890113 0.128101E-04 0.489E-02 2.27 1.0 T 6 -137.5890255 -0.142479E-04 0.132E-02 2.28 1.0 T 7 -137.5890262 -0.625559E-06 0.843E-03 2.28 1.1 T 8 -137.5890266 -0.404423E-06 0.140E-03 2.28 6.6 T 9 -137.5890266 -0.131068E-07 0.116E-03 2.28 7.9 T 10 -137.5890266 -0.191286E-07 0.742E-04 2.28 12.3 T 11 -137.5890266 -0.263799E-08 0.255E-04 2.28 36.0 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.061 sec * total energy : -135.7548167 Eh change -0.2599608E-03 Eh gradient norm : 0.0038067 Eh/α predicted -0.1986094E-03 ( -23.60%) displ. norm : 0.3395170 α lambda -0.2403279E-03 maximum displ.: 0.1477568 α in ANC's #10, #6, #16, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -137.5900578 -0.137590E+03 0.170E-01 2.30 0.0 T 2 -137.5854651 0.459275E-02 0.102E+00 2.28 1.0 T 3 -137.5901840 -0.471896E-02 0.367E-02 2.30 1.0 T 4 -137.5901891 -0.500979E-05 0.201E-02 2.30 1.0 T 5 -137.5901896 -0.536409E-06 0.126E-02 2.29 1.0 T 6 -137.5901883 0.125923E-05 0.197E-02 2.30 1.0 T 7 -137.5901898 -0.149794E-05 0.120E-02 2.30 1.0 T 8 -137.5901907 -0.820609E-06 0.138E-03 2.30 6.7 T 9 -137.5901907 -0.169727E-07 0.985E-04 2.30 9.3 T 10 -137.5901907 -0.172721E-07 0.353E-04 2.30 26.0 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.059 sec * total energy : -135.7549979 Eh change -0.1811993E-03 Eh gradient norm : 0.0042721 Eh/α predicted -0.1340257E-03 ( -26.03%) displ. norm : 0.3145171 α lambda -0.2035903E-03 maximum displ.: 0.1450768 α in ANC's #10, #6, #17, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -137.5901618 -0.137590E+03 0.171E-01 2.30 0.0 T 2 -137.5849036 0.525816E-02 0.104E+00 2.28 1.0 T 3 -137.5903029 -0.539921E-02 0.330E-02 2.31 1.0 T 4 -137.5903067 -0.382917E-05 0.208E-02 2.30 1.0 T 5 -137.5903030 0.372514E-05 0.324E-02 2.31 1.0 T 6 -137.5903080 -0.500992E-05 0.107E-02 2.30 1.0 T 7 -137.5903084 -0.415643E-06 0.674E-03 2.30 1.4 T 8 -137.5903086 -0.266286E-06 0.116E-03 2.30 7.9 T 9 -137.5903087 -0.170280E-07 0.809E-04 2.30 11.3 T 10 -137.5903087 -0.128100E-07 0.609E-04 2.30 15.1 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.059 sec * total energy : -135.7551507 Eh change -0.1528257E-03 Eh gradient norm : 0.0041748 Eh/α predicted -0.1118663E-03 ( -26.80%) displ. norm : 0.3552974 α lambda -0.1926661E-03 maximum displ.: 0.1622344 α in ANC's #10, #6, #43, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -137.5864267 -0.137586E+03 0.220E-01 2.30 0.0 T 2 -137.5779705 0.845620E-02 0.132E+00 2.28 1.0 T 3 -137.5866589 -0.868839E-02 0.412E-02 2.30 1.0 T 4 -137.5866646 -0.566749E-05 0.282E-02 2.30 1.0 T 5 -137.5866544 0.101661E-04 0.513E-02 2.30 1.0 T 6 -137.5866678 -0.133319E-04 0.120E-02 2.30 1.0 T 7 -137.5866682 -0.464711E-06 0.836E-03 2.30 1.1 T 8 -137.5866686 -0.376983E-06 0.152E-03 2.30 6.0 T 9 -137.5866686 -0.379475E-07 0.938E-04 2.30 9.8 T 10 -137.5866687 -0.258631E-07 0.567E-04 2.30 16.2 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.059 sec * total energy : -135.7552779 Eh change -0.1272519E-03 Eh gradient norm : 0.0050142 Eh/α predicted -0.1084999E-03 ( -14.74%) displ. norm : 0.3454076 α lambda -0.2848853E-03 maximum displ.: 0.1388263 α in ANC's #10, #6, #2, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -137.5872332 -0.137587E+03 0.218E-01 2.28 0.0 T 2 -137.5774402 0.979294E-02 0.133E+00 2.27 1.0 T 3 -137.5874936 -0.100534E-01 0.411E-02 2.29 1.0 T 4 -137.5874995 -0.592862E-05 0.270E-02 2.29 1.0 T 5 -137.5874889 0.105855E-04 0.565E-02 2.29 1.0 T 6 -137.5875033 -0.143856E-04 0.646E-03 2.29 1.4 T 7 -137.5875033 0.195168E-07 0.429E-03 2.29 2.1 T 8 -137.5875035 -0.176239E-06 0.141E-03 2.29 6.5 T 9 -137.5875035 -0.705961E-08 0.632E-04 2.29 14.5 T 10 -137.5875035 -0.910478E-08 0.508E-04 2.29 18.1 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.059 sec * total energy : -135.7553950 Eh change -0.1170320E-03 Eh gradient norm : 0.0057853 Eh/α predicted -0.1594534E-03 ( 36.25%) displ. norm : 0.1944071 α lambda -0.1666107E-03 maximum displ.: 0.0780717 α in ANC's #10, #6, #43, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -137.5851507 -0.137585E+03 0.155E-01 2.27 0.0 T 2 -137.5807980 0.435268E-02 0.958E-01 2.27 1.0 T 3 -137.5852605 -0.446242E-02 0.335E-02 2.28 1.0 T 4 -137.5852649 -0.443868E-05 0.223E-02 2.28 1.0 T 5 -137.5852593 0.563949E-05 0.396E-02 2.28 1.0 T 6 -137.5852674 -0.810919E-05 0.738E-03 2.28 1.2 T 7 -137.5852675 -0.176795E-06 0.495E-03 2.28 1.9 T 8 -137.5852677 -0.114687E-06 0.109E-03 2.28 8.4 T 9 -137.5852677 -0.173277E-07 0.715E-04 2.28 12.8 T 10 -137.5852677 -0.165230E-07 0.530E-04 2.28 17.3 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.059 sec * total energy : -135.7555160 Eh change -0.1210638E-03 Eh gradient norm : 0.0038293 Eh/α predicted -0.8648199E-04 ( -28.56%) displ. norm : 0.2156401 α lambda -0.2030496E-03 maximum displ.: 0.0591473 α in ANC's #45, #2, #7, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -137.5851419 -0.137585E+03 0.171E-01 2.27 0.0 T 2 -137.5800626 0.507923E-02 0.106E+00 2.27 1.0 T 3 -137.5852681 -0.520551E-02 0.404E-02 2.27 1.0 T 4 -137.5852759 -0.777279E-05 0.207E-02 2.27 1.0 T 5 -137.5852666 0.933633E-05 0.465E-02 2.27 1.0 T 6 -137.5852782 -0.116362E-04 0.576E-03 2.27 1.6 T 7 -137.5852782 -0.629643E-08 0.502E-03 2.27 1.8 T 8 -137.5852784 -0.149592E-06 0.132E-03 2.27 6.9 T 9 -137.5852784 -0.536028E-08 0.930E-04 2.27 9.9 T 10 -137.5852784 -0.144229E-07 0.592E-04 2.27 15.5 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.059 sec * total energy : -135.7556558 Eh change -0.1397115E-03 Eh gradient norm : 0.0045684 Eh/α predicted -0.1062489E-03 ( -23.95%) displ. norm : 0.2264229 α lambda -0.1364005E-03 maximum displ.: 0.0660667 α in ANC's #7, #2, #23, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -137.5859630 -0.137586E+03 0.184E-01 2.26 0.0 T 2 -137.5799436 0.601935E-02 0.114E+00 2.27 1.0 T 3 -137.5861117 -0.616809E-02 0.444E-02 2.27 1.0 T 4 -137.5861217 -0.992376E-05 0.220E-02 2.27 1.0 T 5 -137.5861129 0.876070E-05 0.462E-02 2.27 1.0 T 6 -137.5861242 -0.112807E-04 0.528E-03 2.27 1.7 T 7 -137.5861242 -0.633892E-08 0.393E-03 2.27 2.3 T 8 -137.5861243 -0.120997E-06 0.175E-03 2.27 5.2 T 9 -137.5861243 -0.468313E-08 0.117E-03 2.27 7.8 T 10 -137.5861243 -0.125565E-07 0.590E-04 2.27 15.5 T 11 -137.5861243 -0.629379E-08 0.161E-04 2.27 57.0 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.059 sec * total energy : -135.7557553 Eh change -0.9950817E-04 Eh gradient norm : 0.0044009 Eh/α predicted -0.7169799E-04 ( -27.95%) displ. norm : 0.2572089 α lambda -0.1273035E-03 maximum displ.: 0.0878147 α in ANC's #7, #6, #10, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -137.5870445 -0.137587E+03 0.229E-01 2.27 0.0 T 2 -137.5779198 0.912467E-02 0.141E+00 2.27 1.0 T 3 -137.5872726 -0.935282E-02 0.571E-02 2.27 1.0 T 4 -137.5872898 -0.171707E-04 0.271E-02 2.27 1.0 T 5 -137.5872791 0.106842E-04 0.521E-02 2.27 1.0 T 6 -137.5872935 -0.144038E-04 0.581E-03 2.27 1.6 T 7 -137.5872935 0.177280E-07 0.420E-03 2.27 2.2 T 8 -137.5872937 -0.188982E-06 0.231E-03 2.27 4.0 T 9 -137.5872937 -0.725242E-08 0.127E-03 2.27 7.2 T 10 -137.5872937 -0.198169E-07 0.650E-04 2.27 14.1 T 11 -137.5872937 -0.684378E-08 0.202E-04 2.27 45.4 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.061 sec * total energy : -135.7558515 Eh change -0.9623171E-04 Eh gradient norm : 0.0032607 Eh/α predicted -0.6786482E-04 ( -29.48%) displ. norm : 0.3556327 α lambda -0.1386679E-03 maximum displ.: 0.1296141 α in ANC's #10, #7, #6, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -137.5872644 -0.137587E+03 0.324E-01 2.27 0.0 T 2 -137.5701431 0.171213E-01 0.194E+00 2.28 1.0 T 3 -137.5877122 -0.175691E-01 0.873E-02 2.28 1.0 T 4 -137.5877525 -0.402410E-04 0.420E-02 2.28 1.0 T 5 -137.5877361 0.163118E-04 0.678E-02 2.28 1.0 T 6 -137.5877607 -0.245010E-04 0.958E-03 2.28 1.0 T 7 -137.5877608 -0.110322E-06 0.823E-03 2.28 1.1 T 8 -137.5877612 -0.419515E-06 0.309E-03 2.28 3.0 T 9 -137.5877612 -0.660537E-07 0.238E-03 2.28 3.9 T 10 -137.5877613 -0.207422E-07 0.117E-03 2.28 7.9 T 11 -137.5877613 -0.363286E-07 0.348E-04 2.28 26.4 T 12 -137.5877613 -0.828379E-09 0.173E-04 2.28 53.0 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.059 sec * total energy : -135.7559572 Eh change -0.1056604E-03 Eh gradient norm : 0.0030202 Eh/α predicted -0.7810521E-04 ( -26.08%) displ. norm : 0.3347282 α lambda -0.1510499E-03 maximum displ.: 0.1372544 α in ANC's #7, #25, #10, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -137.5899696 -0.137590E+03 0.330E-01 2.29 0.0 T 2 -137.5736656 0.163040E-01 0.195E+00 2.31 1.0 T 3 -137.5903933 -0.167277E-01 0.100E-01 2.30 1.0 T 4 -137.5904491 -0.558806E-04 0.384E-02 2.30 1.0 T 5 -137.5904269 0.222603E-04 0.716E-02 2.30 1.0 T 6 -137.5904556 -0.286755E-04 0.882E-03 2.30 1.0 T 7 -137.5904555 0.276273E-07 0.836E-03 2.30 1.1 T 8 -137.5904560 -0.487970E-06 0.348E-03 2.30 2.6 T 9 -137.5904561 -0.710871E-07 0.218E-03 2.30 4.2 T 10 -137.5904561 -0.204967E-07 0.124E-03 2.30 7.4 T 11 -137.5904561 -0.321447E-07 0.449E-04 2.30 20.4 T 12 -137.5904561 -0.843329E-09 0.238E-04 2.30 38.6 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.059 sec * total energy : -135.7560517 Eh change -0.9458402E-04 Eh gradient norm : 0.0033836 Eh/α predicted -0.8398959E-04 ( -11.20%) displ. norm : 0.5121868 α lambda -0.1519497E-03 maximum displ.: 0.1957228 α in ANC's #7, #10, #6, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -137.5853430 -0.137585E+03 0.446E-01 2.29 0.0 T 2 -137.5575156 0.278275E-01 0.249E+00 2.31 1.0 T 3 -137.5861016 -0.285860E-01 0.172E-01 2.30 1.0 T 4 -137.5862593 -0.157747E-03 0.762E-02 2.30 1.0 T 5 -137.5862303 0.290158E-04 0.975E-02 2.30 1.0 T 6 -137.5862808 -0.505504E-04 0.186E-02 2.30 1.0 T 7 -137.5862826 -0.177320E-05 0.160E-02 2.30 1.0 T 8 -137.5862833 -0.690309E-06 0.805E-03 2.30 1.1 T 9 -137.5862838 -0.507314E-06 0.464E-03 2.30 2.0 T 10 -137.5862839 -0.408812E-07 0.257E-03 2.30 3.6 T 11 -137.5862840 -0.162133E-06 0.136E-03 2.30 6.8 T 12 -137.5862840 -0.775393E-08 0.771E-04 2.30 11.9 T 13 -137.5862840 -0.341615E-08 0.303E-04 2.30 30.2 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.061 sec * total energy : -135.7561124 Eh change -0.6064733E-04 Eh gradient norm : 0.0049782 Eh/α predicted -0.9590645E-04 ( 58.14%) displ. norm : 0.1105261 α lambda -0.1202694E-03 maximum displ.: 0.0289882 α in ANC's #16, #6, #18, ... * RMSD in coord.: 0.4098007 α energy gain -0.1657907E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9665718296851023E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010073 0.010082 0.010165 0.010241 0.010290 0.010464 0.010518 0.010588 0.010646 0.010680 0.010929 Highest eigenvalues 1.311614 1.451324 1.459459 1.480963 1.482538 1.506767 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -137.5885238 -0.137589E+03 0.908E-02 2.31 0.0 T 2 -137.5875392 0.984531E-03 0.506E-01 2.32 1.0 T 3 -137.5885503 -0.101103E-02 0.314E-02 2.31 1.0 T 4 -137.5885545 -0.418031E-05 0.179E-02 2.31 1.0 T 5 -137.5885551 -0.625113E-06 0.136E-02 2.31 1.0 T 6 -137.5885561 -0.102771E-05 0.298E-03 2.31 3.1 T 7 -137.5885561 0.868960E-08 0.282E-03 2.31 3.3 T 8 -137.5885561 -0.453009E-07 0.506E-04 2.31 18.1 T 9 -137.5885561 -0.148165E-08 0.482E-04 2.31 19.0 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.059 sec * total energy : -135.7561981 Eh change -0.8572979E-04 Eh gradient norm : 0.0022227 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0483764 α lambda -0.4309463E-04 maximum displ.: 0.0211584 α in ANC's #7, #21, #25, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -137.5889731 -0.137589E+03 0.430E-02 2.31 0.0 T 2 -137.5887952 0.177825E-03 0.217E-01 2.32 1.0 T 3 -137.5889790 -0.183731E-03 0.162E-02 2.31 1.0 T 4 -137.5889800 -0.106570E-05 0.960E-03 2.31 1.0 T 5 -137.5889803 -0.278975E-06 0.638E-03 2.31 1.4 T 6 -137.5889805 -0.179504E-06 0.238E-03 2.31 3.9 T 7 -137.5889805 -0.364095E-07 0.135E-03 2.31 6.8 T 8 -137.5889805 -0.626608E-08 0.432E-04 2.31 21.2 T 9 -137.5889805 -0.354416E-08 0.398E-04 2.31 23.0 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.059 sec * total energy : -135.7562352 Eh change -0.3706160E-04 Eh gradient norm : 0.0011670 Eh/α predicted -0.2165088E-04 ( -41.58%) displ. norm : 0.2788670 α lambda -0.1185478E-03 maximum displ.: 0.1253459 α in ANC's #7, #21, #25, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -137.5894043 -0.137589E+03 0.230E-01 2.33 0.0 T 2 -137.5838973 0.550694E-02 0.121E+00 2.35 1.0 T 3 -137.5895637 -0.566638E-02 0.933E-02 2.33 1.0 T 4 -137.5896015 -0.378230E-04 0.465E-02 2.33 1.0 T 5 -137.5896048 -0.331642E-05 0.394E-02 2.33 1.0 T 6 -137.5896121 -0.722029E-05 0.129E-02 2.33 1.0 T 7 -137.5896129 -0.855471E-06 0.794E-03 2.34 1.2 T 8 -137.5896131 -0.207218E-06 0.287E-03 2.33 3.2 T 9 -137.5896132 -0.942046E-07 0.204E-03 2.34 4.5 T 10 -137.5896132 -0.743458E-08 0.104E-03 2.34 8.8 T 11 -137.5896132 -0.291428E-07 0.474E-04 2.34 19.3 T 12 -137.5896132 -0.649521E-09 0.282E-04 2.34 32.6 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.059 sec * total energy : -135.7563100 Eh change -0.7478533E-04 Eh gradient norm : 0.0040087 Eh/α predicted -0.6132770E-04 ( -18.00%) displ. norm : 0.0436352 α lambda -0.3924249E-04 maximum displ.: 0.0230245 α in ANC's #7, #21, #27, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -137.5893834 -0.137589E+03 0.664E-02 2.33 0.0 T 2 -137.5890031 0.380373E-03 0.319E-01 2.34 1.0 T 3 -137.5893974 -0.394364E-03 0.262E-02 2.33 1.0 T 4 -137.5894000 -0.259115E-05 0.170E-02 2.33 1.0 T 5 -137.5894012 -0.118600E-05 0.930E-03 2.33 1.0 T 6 -137.5894015 -0.292315E-06 0.372E-03 2.33 2.5 T 7 -137.5894016 -0.134781E-06 0.167E-03 2.33 5.5 T 8 -137.5894016 -0.700513E-08 0.698E-04 2.33 13.1 T 9 -137.5894016 -0.655112E-08 0.556E-04 2.33 16.5 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.059 sec * total energy : -135.7563391 Eh change -0.2912433E-04 Eh gradient norm : 0.0027513 Eh/α predicted -0.1966556E-04 ( -32.48%) displ. norm : 0.1113607 α lambda -0.6757097E-04 maximum displ.: 0.0561238 α in ANC's #7, #27, #21, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -137.5890633 -0.137589E+03 0.125E-01 2.34 0.0 T 2 -137.5876222 0.144107E-02 0.625E-01 2.35 1.0 T 3 -137.5891093 -0.148703E-02 0.531E-02 2.34 1.0 T 4 -137.5891221 -0.128073E-04 0.277E-02 2.34 1.0 T 5 -137.5891257 -0.362970E-05 0.111E-02 2.34 1.0 T 6 -137.5891261 -0.380985E-06 0.522E-03 2.34 1.8 T 7 -137.5891263 -0.187306E-06 0.335E-03 2.34 2.7 T 8 -137.5891263 -0.341920E-07 0.151E-03 2.34 6.1 T 9 -137.5891263 -0.154542E-07 0.109E-03 2.34 8.4 T 10 -137.5891263 -0.650545E-08 0.628E-04 2.34 14.6 T 11 -137.5891263 -0.974475E-08 0.204E-04 2.34 45.0 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.060 sec * total energy : -135.7563832 Eh change -0.4411827E-04 Eh gradient norm : 0.0012698 Eh/α predicted -0.3420555E-04 ( -22.47%) displ. norm : 0.1662929 α lambda -0.2725388E-04 maximum displ.: 0.0857782 α in ANC's #7, #27, #21, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -137.5885868 -0.137589E+03 0.175E-01 2.35 0.0 T 2 -137.5858579 0.272895E-02 0.862E-01 2.37 1.0 T 3 -137.5886678 -0.280990E-02 0.839E-02 2.35 1.0 T 4 -137.5887011 -0.333324E-04 0.381E-02 2.35 1.0 T 5 -137.5887076 -0.651070E-05 0.162E-02 2.35 1.0 T 6 -137.5887085 -0.896315E-06 0.725E-03 2.36 1.3 T 7 -137.5887089 -0.361146E-06 0.469E-03 2.36 2.0 T 8 -137.5887089 -0.591467E-07 0.211E-03 2.35 4.3 T 9 -137.5887090 -0.352134E-07 0.148E-03 2.36 6.2 T 10 -137.5887090 -0.852037E-08 0.792E-04 2.36 11.6 T 11 -137.5887090 -0.168833E-07 0.296E-04 2.36 30.9 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.060 sec * total energy : -135.7564073 Eh change -0.2409002E-04 Eh gradient norm : 0.0019173 Eh/α predicted -0.1381142E-04 ( -42.67%) displ. norm : 0.0760560 α lambda -0.1347245E-04 maximum displ.: 0.0396122 α in ANC's #7, #27, #2, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -137.5890719 -0.137589E+03 0.687E-02 2.37 0.0 T 2 -137.5886676 0.404252E-03 0.329E-01 2.37 1.0 T 3 -137.5890823 -0.414698E-03 0.377E-02 2.37 1.0 T 4 -137.5890896 -0.727124E-05 0.134E-02 2.37 1.0 T 5 -137.5890903 -0.701741E-06 0.680E-03 2.37 1.3 T 6 -137.5890905 -0.200245E-06 0.279E-03 2.37 3.3 T 7 -137.5890906 -0.513324E-07 0.173E-03 2.37 5.3 T 8 -137.5890906 -0.137139E-07 0.621E-04 2.37 14.8 T 9 -137.5890906 -0.441224E-08 0.488E-04 2.37 18.8 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.059 sec * total energy : -135.7564219 Eh change -0.1462166E-04 Eh gradient norm : 0.0007994 Eh/α predicted -0.6762127E-05 ( -53.75%) displ. norm : 0.0860579 α lambda -0.1056428E-04 maximum displ.: 0.0431967 α in ANC's #7, #2, #15, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -137.5894148 -0.137589E+03 0.619E-02 2.37 0.0 T 2 -137.5891129 0.301950E-03 0.286E-01 2.38 1.0 T 3 -137.5894226 -0.309721E-03 0.362E-02 2.37 1.0 T 4 -137.5894293 -0.669110E-05 0.124E-02 2.37 1.0 T 5 -137.5894299 -0.633998E-06 0.593E-03 2.37 1.5 T 6 -137.5894301 -0.121835E-06 0.277E-03 2.37 3.3 T 7 -137.5894301 -0.586147E-07 0.166E-03 2.37 5.5 T 8 -137.5894301 -0.121131E-07 0.640E-04 2.37 14.3 T 9 -137.5894301 -0.500103E-08 0.458E-04 2.37 20.0 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.059 sec * total energy : -135.7564330 Eh change -0.1103742E-04 Eh gradient norm : 0.0005584 Eh/α predicted -0.5303114E-05 ( -51.95%) displ. norm : 0.0744281 α lambda -0.6540504E-05 maximum displ.: 0.0347683 α in ANC's #7, #2, #10, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -137.5895590 -0.137590E+03 0.299E-02 2.38 0.0 T 2 -137.5894997 0.592274E-04 0.129E-01 2.38 1.0 T 3 -137.5895609 -0.612139E-04 0.168E-02 2.38 1.0 T 4 -137.5895622 -0.128094E-05 0.753E-03 2.38 1.2 T 5 -137.5895624 -0.131544E-06 0.533E-03 2.38 1.7 T 6 -137.5895625 -0.116176E-06 0.189E-03 2.38 4.9 T 7 -137.5895625 -0.354858E-07 0.945E-04 2.38 9.7 T 8 -137.5895625 -0.411706E-08 0.334E-04 2.38 27.5 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.059 sec * total energy : -135.7564400 Eh change -0.7038105E-05 Eh gradient norm : 0.0007022 Eh/α predicted -0.3278825E-05 ( -53.41%) displ. norm : 0.0703393 α lambda -0.5112846E-05 maximum displ.: 0.0336148 α in ANC's #7, #2, #10, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -137.5895626 -0.137590E+03 0.216E-02 2.38 0.0 T 2 -137.5895305 0.320453E-04 0.865E-02 2.39 1.0 T 3 -137.5895641 -0.336003E-04 0.104E-02 2.38 1.0 T 4 -137.5895645 -0.334281E-06 0.731E-03 2.38 1.3 T 5 -137.5895645 -0.517975E-07 0.597E-03 2.38 1.5 T 6 -137.5895647 -0.150789E-06 0.164E-03 2.38 5.6 T 7 -137.5895647 -0.340294E-07 0.716E-04 2.38 12.8 T 8 -137.5895647 -0.235516E-08 0.247E-04 2.38 37.2 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.060 sec * total energy : -135.7564454 Eh change -0.5383389E-05 Eh gradient norm : 0.0005420 Eh/α predicted -0.2566756E-05 ( -52.32%) displ. norm : 0.0607850 α lambda -0.3980530E-05 maximum displ.: 0.0275840 α in ANC's #2, #10, #7, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -137.5895750 -0.137590E+03 0.147E-02 2.38 0.0 T 2 -137.5895428 0.321940E-04 0.791E-02 2.39 1.0 T 3 -137.5895761 -0.332719E-04 0.496E-03 2.39 1.8 T 4 -137.5895761 0.375833E-07 0.581E-03 2.38 1.6 T 5 -137.5895761 -0.541110E-07 0.323E-03 2.39 2.8 T 6 -137.5895762 -0.622388E-07 0.825E-04 2.39 11.1 T 7 -137.5895762 -0.652767E-08 0.471E-04 2.39 19.4 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.060 sec * total energy : -135.7564496 Eh change -0.4216133E-05 Eh gradient norm : 0.0003205 Eh/α predicted -0.1995400E-05 ( -52.67%) displ. norm : 0.0593974 α lambda -0.3376064E-05 maximum displ.: 0.0285702 α in ANC's #2, #7, #10, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 31 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0169163 Eh -10.6151 kcal/mol total RMSD : 0.4357049 a0 0.2306 Å total power (kW/mol): -1.4326992 (step) -7.5459 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 5.886 sec optimizer setup ... 0 min, 0.001 sec ( 0.020%) model hessian ... 0 min, 0.381 sec ( 6.469%) ANC generation ... 0 min, 0.021 sec ( 0.354%) coordinate transformation ... 0 min, 0.003 sec ( 0.050%) single point calculation ... 0 min, 5.168 sec ( 87.812%) optimization log ... 0 min, 0.297 sec ( 5.051%) hessian update ... 0 min, 0.003 sec ( 0.043%) rational function ... 0 min, 0.009 sec ( 0.151%) ================ final structure: ================ 119 xtb: 6.5.1 (b24c23e) N -3.27706785226262 -3.56983703536747 2.20608205615121 C -3.39578131124251 -4.24600560532247 0.93523394993917 C -3.09263761367225 -5.73577325193143 1.12756079025501 N -3.85045594786311 -6.24095077311423 2.26788156540259 C -5.21593878014648 -6.59888592513505 1.88096198501155 C -6.17315619050176 -6.51137765783906 3.08144205607430 N -5.83933615445219 -5.33064200018717 3.82985893721507 Mo -4.04650685333746 -4.67874467507622 3.66814810968321 N -2.68011862833868 -5.70472866228380 4.67650588724644 C -2.10684513364788 -6.77309734629208 3.88696794563238 C -3.17274131658649 -7.34242898249639 2.94648388959411 H -1.72283915482424 -7.60006103512367 4.49697903501639 H -1.25291365690856 -6.39827600929978 3.29117898942413 H -3.91550139733490 -7.85416108578080 3.56337179718648 H -2.74609416539049 -8.05702393518142 2.22676476339904 H -7.20438680294291 -6.50285222211703 2.69419587234856 H -6.08211321416042 -7.42270276000242 3.70444773437596 H -5.54545197701591 -5.86215833660223 1.14409169532327 H -5.24662245994736 -7.59806655159008 1.42098398230239 H -2.70212996532536 -3.85888818932509 0.17774807479092 H -4.41269808891791 -4.12906110285669 0.51149642608418 H -2.03024282990174 -5.82825336246375 1.36456431395514 H -3.30501517601183 -6.31125804406282 0.21440278577871 C -3.72795884090258 -1.30159014117745 1.31326971702467 C -2.79529166754992 -2.20933261756503 2.14665113463086 C -2.75560037675197 -1.66520153814357 3.58008309119269 C -1.36895798917231 -2.09953528254862 1.53125703723303 C -0.34921846051737 -3.04190970523759 2.16822758889851 C 0.86512012794418 -3.31115548213721 1.27017041180457 C 0.56290180945625 -4.30317283441836 0.14741708242789 C 1.71588059036941 -4.34561179800316 -0.86303814148614 C 3.07145166392073 -4.13541154668997 -0.17624449550860 C 3.02653001649238 -4.66940615972415 1.25103535799765 C 2.04177121787239 -3.85370416014451 2.09874701674862 C -6.10268519809447 -3.51859638362918 5.31144530820952 C -6.87110152427557 -4.57205379287957 4.48786783257724 C -7.73836969286904 -5.43485290020266 5.42460370498290 C -7.80200549900639 -3.86530015967575 3.46244902247494 C -7.02573237532750 -2.94149695873126 2.52729805395419 C -7.72269914830263 -2.62446756966793 1.19721216626659 C -9.15140719222684 -2.11530363512007 1.39510312717800 C -9.70863920445853 -1.54344365048051 0.08544581069402 C -9.18563815102114 -2.31455029201200 -1.13411732652170 C -8.88844859473112 -3.76250618968683 -0.75968625262722 C -7.72556850419705 -3.82512163033086 0.23685021034363 C -3.03646799398814 -4.56003526897466 6.78168603335049 C -2.35921743650323 -5.74486375902284 6.08428225755962 C -2.92832376563109 -7.02863759002888 6.74328934720969 C -0.83450827850036 -5.70358105344705 6.38230506584160 C -0.17600275026372 -4.36636046273986 6.05516813532785 C 1.35609097732007 -4.39253669318944 6.12898826307291 C 1.87244701602654 -4.84077265405184 7.49857328333732 C 3.39905198330722 -4.83127200085359 7.54176718050670 C 3.94522961478229 -3.44484108823287 7.21703178333358 C 3.43902338518666 -2.99058226478689 5.85202491813877 C 1.91392204047769 -3.00012850566845 5.82146567547126 H -4.73962653055600 -1.35247811473928 1.70826444048444 H -3.74769390929751 -1.61456059904127 0.27131766849034 H -3.38680261128474 -0.26930284452516 1.35395180841092 H -2.26626491150392 -0.69417318378128 3.60920983401611 H -2.20816667689956 -2.36216338268001 4.21541422217591 H -3.77022347842054 -1.55405358926893 3.96545600013988 H -1.43046105861055 -2.30032419524170 0.45998513464675 H -1.02989594314324 -1.06609302883878 1.63395090638693 H -0.84620376330188 -3.98567315887555 2.41608106750324 H 0.00098169980471 -2.60005063133929 3.10343878620986 H 1.16155579894879 -2.36038689417553 0.81219501725902 H -0.36023148313399 -4.03639662718803 -0.36900081503411 H 0.41380475183056 -5.29176709063971 0.58746214814685 H 1.70500888155756 -5.30962252304681 -1.37679673410835 H 1.57172346879880 -3.57155946823937 -1.62024570803345 H 3.31665860436985 -3.07173536034675 -0.14567685976328 H 3.85843077696135 -4.63629486647490 -0.74389799856825 H 2.72448387371256 -5.71858836183837 1.22509855823758 H 4.02161348565067 -4.62817189453391 1.69902717831664 H 1.65401805821188 -4.48250248582511 2.90272160047467 H 2.56503989073603 -3.01495858876755 2.56226657522559 H -5.98320507381093 -3.84469295393137 6.34184769236474 H -5.09055179100165 -3.42329112060424 4.83261020439172 H -6.59776688301931 -2.55054238415669 5.30770182755656 H -8.40427375962159 -4.80502706317728 6.01055187403550 H -7.10021382100443 -5.99932628633463 6.10283675910955 H -8.34275759528666 -6.13944165772054 4.85643017073680 H -8.56324727399673 -3.30512733998374 4.00886123867859 H -8.31703640786142 -4.63460012483066 2.88364914146186 H -6.83380248735941 -1.99510260961227 3.03999694468468 H -6.05090511385704 -3.40979903530797 2.31889295886294 H -7.15242485075892 -1.81465442058396 0.72651001079568 H -9.16771346498700 -1.34372669351158 2.16739921467670 H -9.78121504776405 -2.93679636503019 1.73890083104068 H -9.42894546632128 -0.49182954591912 -0.00755747863592 H -10.79962096522510 -1.58868757629753 0.11319735685968 H -9.91939290316282 -2.27578801531119 -1.94173245531141 H -8.26730879496531 -1.85361987028666 -1.50447805215013 H -9.78529749255600 -4.20667496011675 -0.32281885696743 H -8.63991539480182 -4.34015604528673 -1.65295761839880 H -6.77867397713074 -3.83930774615284 -0.30948926368090 H -7.78928802561294 -4.75744397666284 0.80074598969427 H -2.62152673699171 -4.41980951143706 7.77726281306753 H -2.89620306167166 -3.64780714912268 6.20065206996554 H -4.10007024823670 -4.76146638612872 6.87713974586372 H -2.34933092551784 -7.91210954567237 6.48269949009402 H -2.92055890783228 -6.93159542203085 7.82656471560483 H -3.95463870467500 -7.17463880037148 6.41000324729850 H -0.70237058175737 -5.92860174299733 7.44253754924639 H -0.33539704406500 -6.49171415232724 5.81403190768568 H -0.54026067406304 -3.60243491025759 6.74411234844983 H -0.47729499153417 -4.07716834769568 5.04465525189105 H 1.73267992192505 -5.09506068438107 5.37536621112759 H 1.48214052655233 -4.16830448572830 8.26683414062758 H 1.51875491054292 -5.84855016566752 7.72207628847709 H 3.74191341556425 -5.14518943119428 8.53100959386277 H 3.78418741322129 -5.54939603355475 6.81282864152092 H 5.03785129638845 -3.46156815970951 7.22639943795114 H 3.61456208777560 -2.73650961100478 7.98085196006621 H 3.80879849282670 -1.98600124759938 5.63158471385530 H 3.82143901678177 -3.66469679875058 5.08166149331153 H 1.56206082732144 -2.67101051771841 4.84216694756340 H 1.53509050500218 -2.29370689777220 6.56473606820415 Bond Distances (Angstroems) --------------------------- N1-C2=1.4444 N1-Mo8=1.9898 N1-C25=1.4445 C2-N1=1.4444 C2-C3=1.5324 C2-Mo8=2.8425 C2-H20=1.0976 C2-H21=1.1079 C3-C2=1.5324 C3-N4=1.4594 C3-H22=1.0924 C3-H23=1.1001 N4-C3=1.4594 N4-C5=1.4637 N4-Mo8=2.1071 N4-C11=1.4605 C5-N4=1.4637 C5-C6=1.5379 C5-Mo8=2.8720 C5-H18=1.0929 C5-H19=1.1004 C6-C5=1.5379 C6-N7=1.4373 C6-Mo8=2.8680 C6-H16=1.1016 C6-H17=1.1077 N7-C6=1.4373 N7-Mo8=1.9145 N7-C36=1.4398 Mo8-N1=1.9898 Mo8-C2=2.8425 Mo8-N4=2.1071 Mo8-C5=2.8720 Mo8-C6=2.8680 Mo8-N7=1.9145 Mo8-N9=1.9840 Mo8-C10=2.8630 Mo8-H79=2.0055 N9-Mo8=1.9840 N9-C10=1.4469 N9-C47=1.4444 C10-Mo8=2.8630 C10-N9=1.4469 C10-C11=1.5313 C10-H12=1.0970 C10-H13=1.1066 C11-N4=1.4605 C11-C10=1.5313 C11-H14=1.0928 C11-H15=1.1003 H12-C10=1.0970 H13-C10=1.1066 H14-C11=1.0928 H15-C11=1.1003 H16-C6=1.1016 H17-C6=1.1077 H18-C5=1.0929 H19-C5=1.1004 H20-C2=1.0976 H21-C2=1.1079 H22-C3=1.0924 H23-C3=1.1001 C24-C25=1.5454 C24-H57=1.0872 C24-H58=1.0881 C24-H59=1.0880 C25-N1=1.4445 C25-C24=1.5454 C25-C26=1.5337 C25-C27=1.5573 C26-C25=1.5337 C26-H60=1.0877 C26-H61=1.0905 C26-H62=1.0910 C27-C25=1.5573 C27-C28=1.5276 C27-H63=1.0917 C27-H64=1.0925 C28-C27=1.5276 C28-C29=1.5342 C28-H65=1.0950 C28-H66=1.0920 C29-C28=1.5342 C29-C30=1.5284 C29-C34=1.5380 C29-H67=1.0962 C30-C29=1.5284 C30-C31=1.5337 C30-H68=1.0909 C30-H69=1.0923 C31-C30=1.5337 C31-C32=1.5341 C31-H70=1.0924 C31-H71=1.0924 C32-C31=1.5341 C32-C33=1.5246 C32-H72=1.0920 C32-H73=1.0920 C33-C32=1.5246 C33-C34=1.5342 C33-H74=1.0921 C33-H75=1.0921 C34-C29=1.5380 C34-C33=1.5342 C34-H76=1.0918 C34-H77=1.0919 C35-C36=1.5422 C35-H78=1.0874 C35-H79=1.1237 C35-H80=1.0873 C36-N7=1.4398 C36-C35=1.5422 C36-C37=1.5408 C36-C38=1.5549 C37-C36=1.5408 C37-H81=1.0879 C37-H82=1.0890 C37-H83=1.0884 C38-C36=1.5549 C38-C39=1.5266 C38-H84=1.0917 C38-H85=1.0918 C39-C38=1.5266 C39-C40=1.5347 C39-H86=1.0933 C39-H87=1.1014 C40-C39=1.5347 C40-C41=1.5296 C40-C45=1.5375 C40-H88=1.0966 C41-C40=1.5296 C41-C42=1.5339 C41-H89=1.0918 C41-H90=1.0907 C42-C41=1.5339 C42-C43=1.5348 C42-H91=1.0921 C42-H92=1.0923 C43-C42=1.5348 C43-C44=1.5248 C43-H93=1.0919 C43-H94=1.0922 C44-C43=1.5248 C44-C45=1.5327 C44-H95=1.0920 C44-H96=1.0924 C45-C40=1.5375 C45-C44=1.5327 C45-H97=1.0933 C45-H98=1.0915 C46-C47=1.5326 C46-H99=1.0877 C46-H100=1.0906 C46-H101=1.0867 C47-N9=1.4444 C47-C46=1.5326 C47-C48=1.5512 C47-C49=1.5541 C48-C47=1.5512 C48-H102=1.0880 C48-H103=1.0876 C48-H104=1.0889 C49-C47=1.5541 C49-C50=1.5260 C49-H105=1.0919 C49-H106=1.0923 C50-C49=1.5260 C50-C51=1.5341 C50-H107=1.0913 C50-H108=1.0934 C51-C50=1.5341 C51-C52=1.5308 C51-C56=1.5312 C51-H109=1.0970 C52-C51=1.5308 C52-C53=1.5272 C52-H110=1.0931 C52-H111=1.0912 C53-C52=1.5272 C53-C54=1.5251 C53-H112=1.0930 C53-H113=1.0933 C54-C53=1.5251 C54-C55=1.5251 C54-H114=1.0928 C54-H115=1.0929 C55-C54=1.5251 C55-C56=1.5254 C55-H116=1.0929 C55-H117=1.0928 C56-C51=1.5312 C56-C55=1.5254 C56-H118=1.0914 C56-H119=1.0932 H57-C24=1.0872 H58-C24=1.0881 H59-C24=1.0880 H60-C26=1.0877 H61-C26=1.0905 H62-C26=1.0910 H63-C27=1.0917 H64-C27=1.0925 H65-C28=1.0950 H66-C28=1.0920 H67-C29=1.0962 H68-C30=1.0909 H69-C30=1.0923 H70-C31=1.0924 H71-C31=1.0924 H72-C32=1.0920 H73-C32=1.0920 H74-C33=1.0921 H75-C33=1.0921 H76-C34=1.0918 H77-C34=1.0919 H78-C35=1.0874 H79-Mo8=2.0055 H79-C35=1.1237 H80-C35=1.0873 H81-C37=1.0879 H82-C37=1.0890 H83-C37=1.0884 H84-C38=1.0917 H85-C38=1.0918 H86-C39=1.0933 H87-C39=1.1014 H88-C40=1.0966 H89-C41=1.0918 H90-C41=1.0907 H91-C42=1.0921 H92-C42=1.0923 H93-C43=1.0919 H94-C43=1.0922 H95-C44=1.0920 H96-C44=1.0924 H97-C45=1.0933 H98-C45=1.0915 H99-C46=1.0877 H100-C46=1.0906 H101-C46=1.0867 H102-C48=1.0880 H103-C48=1.0876 H104-C48=1.0889 H105-C49=1.0919 H106-C49=1.0923 H107-C50=1.0913 H108-C50=1.0934 H109-C51=1.0970 H110-C52=1.0931 H111-C52=1.0912 H112-C53=1.0930 H113-C53=1.0933 H114-C54=1.0928 H115-C54=1.0929 H116-C55=1.0929 H117-C55=1.0928 H118-C56=1.0914 H119-C56=1.0932 C H Rav=1.0933 sigma=0.0056 Rmin=1.0867 Rmax=1.1237 75 C C Rav=1.5347 sigma=0.0086 Rmin=1.5246 Rmax=1.5573 36 N C Rav=1.4490 sigma=0.0091 Rmin=1.4373 Rmax=1.4637 9 Mo H Rav=2.0055 sigma=0.0000 Rmin=2.0055 Rmax=2.0055 1 Mo C Rav=2.8614 sigma=0.0114 Rmin=2.8425 Rmax=2.8720 4 Mo N Rav=1.9989 sigma=0.0691 Rmin=1.9145 Rmax=2.1071 4 selected bond angles (degree) -------------------- Mo8-N1-C2=110.72 C25-N1-C2=115.60 C25-N1-Mo8=133.16 C3-C2-N1=109.17 Mo8-C2-N1= 40.90 Mo8-C2-C3= 77.09 H20-C2-N1=112.96 H20-C2-C3=107.73 H20-C2-Mo8=149.53 H21-C2-N1=111.26 H21-C2-C3=109.40 H21-C2-Mo8=100.00 H21-C2-H20=106.19 N4-C3-C2=109.38 H22-C3-C2=107.57 H22-C3-N4=107.83 H23-C3-C2=111.48 H23-C3-N4=111.55 H23-C3-H22=108.88 C5-N4-C3=111.26 Mo8-N4-C3=108.12 Mo8-N4-C5=105.68 C11-N4-C3=112.53 C11-N4-C5=111.80 C11-N4-Mo8=107.07 C6-C5-N4=111.12 Mo8-C5-N4= 44.94 Mo8-C5-C6= 74.31 H18-C5-N4=107.14 H18-C5-C6=107.48 H18-C5-Mo8= 95.26 H19-C5-N4=111.01 H19-C5-C6=111.14 H19-C5-Mo8=151.47 H19-C5-H18=108.78 N7-C6-C5=107.98 Mo8-C6-C5= 74.60 Mo8-C6-N7= 36.52 H16-C6-C5=107.98 H16-C6-N7=113.21 H16-C6-Mo8=139.56 H17-C6-C5=109.94 H17-C6-N7=111.34 H17-C6-Mo8=110.47 H17-C6-H16=106.32 Mo8-N7-C6=116.95 C36-N7-C6=120.29 C36-N7-Mo8=122.02 C2-Mo8-N1= 28.38 N4-Mo8-N1= 83.62 N4-Mo8-C2= 56.81 C5-Mo8-N1= 94.18 C5-Mo8-C2= 66.22 C5-Mo8-N4= 29.39 C6-Mo8-N1=119.51 C6-Mo8-C2= 94.03 C6-Mo8-N4= 57.27 C6-Mo8-C5= 31.08 N7-Mo8-N1=127.87 N7-Mo8-C2=110.33 N7-Mo8-N4= 83.73 N7-Mo8-C5= 56.19 N7-Mo8-C6= 26.53 N9-Mo8-N1=113.29 N9-Mo8-C2=114.19 N9-Mo8-N4= 83.70 N9-Mo8-C5=104.53 N9-Mo8-C6=106.51 N9-Mo8-N7=115.21 C10-Mo8-N1=101.65 C10-Mo8-C2= 91.71 C10-Mo8-N4= 56.32 C10-Mo8-C5= 80.46 C10-Mo8-C6= 92.90 C10-Mo8-N7=112.27 C10-Mo8-N9= 27.91 H79-Mo8-N1=106.20 H79-Mo8-C2=125.60 H79-Mo8-N4=153.95 H79-Mo8-C5=124.60 H79-Mo8-C6= 97.63 H79-Mo8-N7= 71.13 H79-Mo8-N9=112.78 H79-Mo8-C10=140.02 C10-N9-Mo8=112.17 C47-N9-Mo8=131.51 C47-N9-C10=115.04 N9-C10-Mo8= 39.92 C11-C10-Mo8= 75.73 C11-C10-N9=109.51 H12-C10-Mo8=146.21 H12-C10-N9=113.07 H12-C10-C11=107.75 H13-C10-Mo8=103.53 H13-C10-N9=110.45 H13-C10-C11=109.41 H13-C10-H12=106.53 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=319.69 C3-C2-N1-C25=146.82 Mo8-C2-N1-C25=187.13 H20-C2-N1-Mo8=199.86 H20-C2-N1-C25= 26.99 H21-C2-N1-Mo8= 80.53 H21-C2-N1-C25=267.66 N4-C3-C2-N1= 48.38 N4-C3-C2-Mo8= 22.63 N4-C3-C2-H20=171.39 N4-C3-C2-H21=286.42 H22-C3-C2-N1=291.52 H22-C3-C2-Mo8=265.77 H22-C3-C2-H20= 54.53 H22-C3-C2-H21=169.56 H23-C3-C2-N1=172.22 H23-C3-C2-Mo8=146.47 H23-C3-C2-H20=295.23 H23-C3-C2-H21= 50.26 C5-N4-C3-C2= 83.45 C5-N4-C3-H22=200.15 C5-N4-C3-H23=319.65 Mo8-N4-C3-C2=327.84 Mo8-N4-C3-H22= 84.54 Mo8-N4-C3-H23=204.04 C11-N4-C3-C2=209.80 C11-N4-C3-H22=326.50 C11-N4-C3-H23= 86.00 C6-C5-N4-C3=205.78 C6-C5-N4-Mo8=322.89 C6-C5-N4-C11= 79.03 Mo8-C5-N4-C3=242.89 Mo8-C5-N4-C11=116.14 H18-C5-N4-C3=322.92 H18-C5-N4-Mo8= 80.02 H18-C5-N4-C11=196.16 H19-C5-N4-C3= 81.55 H19-C5-N4-Mo8=198.66 H19-C5-N4-C11=314.80 N7-C6-C5-N4= 41.31 N7-C6-C5-Mo8= 15.04 N7-C6-C5-H18=284.38 N7-C6-C5-H19=165.47 Mo8-C6-C5-N4= 26.27 Mo8-C6-C5-H18=269.35 Mo8-C6-C5-H19=150.43 H16-C6-C5-N4=164.06 H16-C6-C5-Mo8=137.78 H16-C6-C5-H18= 47.13 H16-C6-C5-H19=288.22 H17-C6-C5-N4=279.66 H17-C6-C5-Mo8=253.38 H17-C6-C5-H18=162.73 H17-C6-C5-H19= 43.82 Mo8-N7-C6-C5=335.14 Mo8-N7-C6-H16=215.65 Mo8-N7-C6-H17= 95.93 C36-N7-C6-C5=145.53 C36-N7-C6-Mo8=170.38 C36-N7-C6-H16= 26.03 C36-N7-C6-H17=266.31 C2-Mo8-N1-C25=171.18 N4-Mo8-N1-C2= 17.84 N4-Mo8-N1-C25=189.02 C5-Mo8-N1-C2=350.37 C5-Mo8-N1-C25=161.55 C6-Mo8-N1-C2=331.35 C6-Mo8-N1-C25=142.53 N7-Mo8-N1-C2=300.91 N7-Mo8-N1-C25=112.09 N9-Mo8-N1-C2= 98.15 N9-Mo8-N1-C25=269.33 C10-Mo8-N1-C2= 71.48 C10-Mo8-N1-C25=242.66 H79-Mo8-N1-C2=222.48 H79-Mo8-N1-C25= 33.66 N1-Mo8-N4-C3= 8.85 N1-Mo8-N4-C5=249.65 N1-Mo8-N4-C11=130.33 C2-Mo8-N4-C3= 18.87 C2-Mo8-N4-C5=259.67 C2-Mo8-N4-C11=140.35 C5-Mo8-N4-C3=119.21 C5-Mo8-N4-C11=240.69 C6-Mo8-N4-C3=140.23 C6-Mo8-N4-C5= 21.02 C6-Mo8-N4-C11=261.71 N7-Mo8-N4-C3=138.18 N7-Mo8-N4-C5= 18.97 N7-Mo8-N4-C11=259.66 N9-Mo8-N4-C3=254.49 N9-Mo8-N4-C5=135.28 N9-Mo8-N4-C11= 15.97 C10-Mo8-N4-C3=260.28 C10-Mo8-N4-C5=141.07 C10-Mo8-N4-C11= 21.75 H79-Mo8-N4-C3=123.11 H79-Mo8-N4-C5= 3.90 H79-Mo8-N4-C11=244.59 N1-Mo8-N7-C6= 80.74 N1-Mo8-N7-C36=270.54 C2-Mo8-N7-C6= 54.96 C2-Mo8-N7-C36=244.76 N4-Mo8-N7-C6= 3.86 N4-Mo8-N7-C36=193.66 C5-Mo8-N7-C6= 14.93 C5-Mo8-N7-C36=204.73 C6-Mo8-N7-C36=189.80 N9-Mo8-N7-C6=283.86 N9-Mo8-N7-C36=113.66 C10-Mo8-N7-C6=314.24 C10-Mo8-N7-C36=144.04 H79-Mo8-N7-C6=176.93 H79-Mo8-N7-C36= 6.73 C10-N9-Mo8-N1=290.07 C10-N9-Mo8-C2=321.11 C10-N9-Mo8-N4= 10.32 C10-N9-Mo8-C5= 31.22 C10-N9-Mo8-C6= 63.45 C10-N9-Mo8-N7= 90.34 C10-N9-Mo8-H79=169.39 C47-N9-Mo8-N1=123.91 C47-N9-Mo8-C2=154.95 C47-N9-Mo8-N4=204.17 C47-N9-Mo8-C5=225.06 C47-N9-Mo8-C6=257.29 C47-N9-Mo8-N7=284.18 C47-N9-Mo8-C10=193.84 C47-N9-Mo8-H79= 3.23 Mo8-C10-N9-C47=168.60 C11-C10-N9-Mo8=326.19 C11-C10-N9-C47=134.78 H12-C10-N9-Mo8=206.02 H12-C10-N9-C47= 14.62 H13-C10-N9-Mo8= 86.75 H13-C10-N9-C47=255.34 CMA Distance (Angstroems) --------------------------- R(CMA): 2.1024 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 257 : : # atomic orbitals 256 : : # shells 164 : : # electrons 257 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -137.5895762 -0.137590E+03 0.188E-04 2.39 0.0 T 2 -137.5895762 0.169300E-08 0.566E-04 2.39 16.2 T 3 -137.5895762 -0.182575E-08 0.179E-04 2.39 51.3 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6599856 -17.9591 ... ... ... ... 123 2.0000 -0.3669188 -9.9844 124 2.0000 -0.3654175 -9.9435 125 2.0000 -0.3214509 -8.7471 126 2.0000 -0.3138474 -8.5402 127 2.0000 -0.2975867 -8.0977 128 1.8499 -0.2604833 -7.0881 129 1.1501 -0.2571883 -6.9984 (HOMO) 130 -0.1695398 -4.6134 (LUMO) 131 -0.1512995 -4.1171 132 -0.1324601 -3.6044 133 -0.0129656 -0.3528 134 0.0322369 0.8772 ... ... ... 256 2.1999817 59.8646 ------------------------------------------------------------- HL-Gap 0.0876484 Eh 2.3850 eV Fermi-level -0.2360999 Eh -6.4246 eV SCC (total) 0 d, 0 h, 0 min, 0.103 sec SCC setup ... 0 min, 0.002 sec ( 2.190%) Dispersion ... 0 min, 0.002 sec ( 1.492%) classical contributions ... 0 min, 0.000 sec ( 0.236%) integral evaluation ... 0 min, 0.010 sec ( 9.721%) iterations ... 0 min, 0.028 sec ( 27.290%) molecular gradient ... 0 min, 0.060 sec ( 58.322%) printout ... 0 min, 0.001 sec ( 0.724%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -135.756449592146 Eh :: :: total w/o Gsasa/hb -135.719469204444 Eh :: :: gradient norm 0.000320476801 Eh/a0 :: :: HOMO-LUMO gap 2.385034975089 eV :: ::.................................................:: :: SCC energy -137.589576200741 Eh :: :: -> isotropic ES 0.057826705511 Eh :: :: -> anisotropic ES 0.038714966448 Eh :: :: -> anisotropic XC 0.077429877302 Eh :: :: -> dispersion -0.147478586973 Eh :: :: -> Gsolv -0.036906611521 Eh :: :: -> Gelec 0.000073776180 Eh :: :: -> Gsasa -0.041504267573 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.825242216384 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 : 0.00032 estimated CPU time 46.08 min estimated wall time 5.76 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 -0.00 0.00 eigval : 2.51 14.01 19.18 22.47 26.17 29.19 eigval : 33.69 41.05 44.64 51.54 53.42 59.03 eigval : 70.86 79.07 83.11 86.73 93.55 100.81 eigval : 106.34 109.87 132.47 139.33 141.70 149.06 eigval : 163.74 173.28 181.11 186.56 192.97 195.13 eigval : 196.37 207.15 214.43 221.91 229.10 232.65 eigval : 233.54 235.16 238.92 244.39 256.28 260.92 eigval : 264.02 268.76 275.59 286.09 294.44 301.12 eigval : 314.23 316.71 318.42 324.67 333.45 338.90 eigval : 354.88 358.30 360.54 377.12 381.13 391.68 eigval : 397.45 403.90 411.60 420.66 421.70 423.76 eigval : 433.54 438.42 454.31 460.57 467.31 472.95 eigval : 481.54 494.33 508.16 516.40 518.44 537.22 eigval : 540.89 546.26 558.74 572.10 576.48 583.04 eigval : 584.86 597.18 615.48 773.66 784.35 794.88 eigval : 795.98 801.85 802.39 804.89 810.28 820.03 eigval : 820.39 824.93 831.86 840.00 859.70 864.04 eigval : 894.58 901.07 905.58 908.46 914.14 916.76 eigval : 917.30 927.58 931.52 932.53 933.21 942.45 eigval : 944.46 946.28 949.63 951.68 955.73 956.78 eigval : 957.47 963.37 968.42 970.96 977.33 978.35 eigval : 980.38 981.69 989.89 998.18 999.74 1001.35 eigval : 1008.69 1012.18 1014.00 1035.77 1042.14 1043.27 eigval : 1054.18 1067.10 1069.07 1071.43 1077.00 1083.27 eigval : 1084.89 1089.20 1094.19 1099.31 1103.97 1104.73 eigval : 1108.21 1111.03 1111.44 1116.13 1120.80 1122.10 eigval : 1128.84 1132.28 1137.86 1142.66 1144.65 1145.45 eigval : 1147.24 1151.89 1153.96 1154.26 1159.14 1161.79 eigval : 1164.42 1174.18 1181.88 1184.33 1191.07 1194.54 eigval : 1197.14 1200.97 1205.83 1212.61 1219.86 1224.74 eigval : 1226.55 1227.61 1229.21 1233.50 1236.32 1240.93 eigval : 1241.38 1242.06 1245.61 1250.70 1252.02 1253.65 eigval : 1255.78 1259.86 1264.90 1268.30 1270.79 1274.81 eigval : 1287.91 1295.48 1297.83 1299.96 1304.39 1310.19 eigval : 1316.33 1317.23 1319.89 1320.58 1321.14 1323.23 eigval : 1330.42 1337.34 1338.10 1339.20 1339.82 1343.08 eigval : 1343.75 1346.81 1347.12 1350.80 1351.99 1353.98 eigval : 1354.24 1356.63 1357.62 1360.07 1361.09 1362.02 eigval : 1364.15 1365.70 1370.38 1370.46 1377.70 1380.49 eigval : 1386.36 1394.05 1396.51 1398.44 1442.43 1451.12 eigval : 1454.22 1461.53 1466.28 1471.90 1473.84 1477.19 eigval : 1479.00 1481.38 1483.42 1485.38 1486.44 1486.58 eigval : 1488.26 1489.05 1489.24 1491.48 1493.02 1493.82 eigval : 1494.63 1496.02 1496.87 1498.77 1499.41 1501.23 eigval : 1501.68 1502.73 1503.29 1504.11 1505.23 1507.86 eigval : 1508.24 1509.02 1514.37 1514.78 1516.14 1516.72 eigval : 2581.24 2731.60 2742.49 2748.75 2844.91 2856.76 eigval : 2857.64 2860.65 2864.94 2891.27 2896.49 2907.38 eigval : 2908.94 2914.42 2935.92 2947.52 2949.25 2949.33 eigval : 2949.39 2949.86 2952.07 2953.39 2954.22 2955.79 eigval : 2956.09 2958.80 2960.09 2960.59 2961.08 2961.75 eigval : 2962.02 2962.75 2963.63 2965.25 2965.57 2966.98 eigval : 2967.56 2969.07 2971.02 2971.64 2972.75 2972.92 eigval : 2973.41 2974.00 2974.97 2976.10 2976.65 2976.70 eigval : 2978.25 2978.54 2978.73 2981.22 2983.34 2983.48 eigval : 2983.97 2984.94 2986.30 2986.44 2988.23 2990.10 eigval : 2992.48 3007.66 3011.05 3013.32 3013.54 3015.47 eigval : 3017.07 3017.92 3018.64 3022.11 3023.20 3024.97 eigval : 3026.13 3033.64 3038.32 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6599856 -17.9591 ... ... ... ... 117 2.0000 -0.4004211 -10.8960 118 2.0000 -0.4001379 -10.8883 119 2.0000 -0.3984058 -10.8412 120 2.0000 -0.3961459 -10.7797 121 2.0000 -0.3939962 -10.7212 122 2.0000 -0.3847965 -10.4708 123 2.0000 -0.3669186 -9.9844 124 2.0000 -0.3654175 -9.9435 125 2.0000 -0.3214509 -8.7471 126 2.0000 -0.3138475 -8.5402 127 2.0000 -0.2975866 -8.0977 128 1.8500 -0.2604835 -7.0881 129 1.1500 -0.2571881 -6.9984 (HOMO) 130 -0.1695398 -4.6134 (LUMO) 131 -0.1512993 -4.1171 132 -0.1324600 -3.6044 133 -0.0129656 -0.3528 134 0.0322371 0.8772 135 0.0434681 1.1828 136 0.0469095 1.2765 137 0.0487432 1.3264 138 0.0501299 1.3641 139 0.0549927 1.4964 140 0.0622778 1.6947 ... ... ... 256 2.1999821 59.8646 ------------------------------------------------------------- HL-Gap 0.0876483 Eh 2.3850 eV Fermi-level -0.2360999 Eh -6.4246 eV # Z covCN q C6AA α(0) 1 7 N 2.679 -0.292 27.535 7.793 2 6 C 3.948 0.046 19.736 6.313 3 6 C 3.897 0.004 20.462 6.430 4 7 N 3.567 -0.026 21.739 6.925 5 6 C 3.936 0.004 20.440 6.425 6 6 C 3.914 0.048 19.704 6.309 7 7 N 2.691 -0.281 27.248 7.753 8 42 Mo 5.416 -0.038 400.832 41.178 9 7 N 2.678 -0.279 27.205 7.747 10 6 C 3.927 0.042 19.804 6.324 11 6 C 3.911 0.003 20.476 6.432 12 1 H 0.924 0.012 2.858 2.644 13 1 H 0.922 0.010 2.891 2.659 14 1 H 0.924 0.061 2.182 2.310 15 1 H 0.923 0.023 2.693 2.566 16 1 H 0.923 0.006 2.956 2.689 17 1 H 0.922 0.006 2.961 2.691 18 1 H 0.924 0.061 2.183 2.310 19 1 H 0.923 0.025 2.665 2.553 20 1 H 0.924 0.010 2.889 2.658 21 1 H 0.922 0.004 2.994 2.706 22 1 H 0.924 0.063 2.165 2.301 23 1 H 0.923 0.023 2.684 2.562 24 6 C 3.757 -0.106 22.581 6.775 25 6 C 3.857 0.094 19.002 6.200 26 6 C 3.767 -0.105 22.550 6.768 27 6 C 3.805 -0.062 21.683 6.629 28 6 C 3.803 -0.055 21.555 6.610 29 6 C 3.853 -0.018 20.856 6.495 30 6 C 3.806 -0.052 21.497 6.600 31 6 C 3.803 -0.054 21.543 6.608 32 6 C 3.803 -0.055 21.552 6.609 33 6 C 3.803 -0.053 21.520 6.604 34 6 C 3.807 -0.057 21.591 6.615 35 6 C 3.931 -0.104 22.422 6.729 36 6 C 3.947 0.095 18.950 6.186 37 6 C 3.755 -0.105 22.560 6.772 38 6 C 3.804 -0.063 21.706 6.633 39 6 C 3.801 -0.058 21.621 6.620 40 6 C 3.852 -0.015 20.811 6.488 41 6 C 3.805 -0.057 21.602 6.617 42 6 C 3.803 -0.055 21.563 6.611 43 6 C 3.803 -0.054 21.550 6.609 44 6 C 3.803 -0.053 21.525 6.605 45 6 C 3.805 -0.051 21.492 6.600 46 6 C 3.768 -0.110 22.633 6.780 47 6 C 3.862 0.093 19.011 6.201 48 6 C 3.758 -0.104 22.529 6.767 49 6 C 3.805 -0.063 21.701 6.632 50 6 C 3.804 -0.059 21.632 6.621 51 6 C 3.854 -0.016 20.822 6.490 52 6 C 3.807 -0.058 21.607 6.617 53 6 C 3.805 -0.053 21.530 6.606 54 6 C 3.805 -0.055 21.553 6.609 55 6 C 3.805 -0.053 21.523 6.605 56 6 C 3.810 -0.058 21.601 6.616 57 1 H 0.925 0.038 2.474 2.460 58 1 H 0.925 0.020 2.729 2.583 59 1 H 0.925 0.026 2.650 2.546 60 1 H 0.925 0.038 2.475 2.460 61 1 H 0.924 0.064 2.149 2.293 62 1 H 0.924 0.052 2.299 2.371 63 1 H 0.924 0.019 2.750 2.593 64 1 H 0.924 0.020 2.730 2.584 65 1 H 0.924 0.047 2.354 2.400 66 1 H 0.924 0.028 2.621 2.532 67 1 H 0.924 0.026 2.649 2.545 68 1 H 0.924 0.021 2.714 2.576 69 1 H 0.924 0.025 2.658 2.549 70 1 H 0.924 0.025 2.662 2.552 71 1 H 0.924 0.024 2.679 2.559 72 1 H 0.924 0.029 2.595 2.519 73 1 H 0.924 0.024 2.670 2.555 74 1 H 0.924 0.029 2.603 2.523 75 1 H 0.924 0.024 2.667 2.554 76 1 H 0.924 0.030 2.585 2.514 77 1 H 0.924 0.026 2.646 2.544 78 1 H 0.925 0.062 2.177 2.307 79 1 H 1.551 0.124 1.568 1.955 80 1 H 0.925 0.055 2.261 2.351 81 1 H 0.925 0.033 2.542 2.493 82 1 H 0.925 0.036 2.498 2.472 83 1 H 0.925 0.026 2.637 2.539 84 1 H 0.924 0.026 2.644 2.543 85 1 H 0.924 0.025 2.653 2.547 86 1 H 0.924 0.027 2.633 2.538 87 1 H 0.923 0.071 2.074 2.252 88 1 H 0.924 0.026 2.644 2.543 89 1 H 0.924 0.027 2.630 2.536 90 1 H 0.924 0.032 2.554 2.499 91 1 H 0.924 0.026 2.648 2.545 92 1 H 0.924 0.026 2.646 2.544 93 1 H 0.924 0.025 2.664 2.552 94 1 H 0.924 0.029 2.602 2.523 95 1 H 0.924 0.030 2.587 2.515 96 1 H 0.924 0.023 2.684 2.562 97 1 H 0.924 0.018 2.771 2.603 98 1 H 0.924 0.026 2.646 2.544 99 1 H 0.925 0.039 2.466 2.456 100 1 H 0.924 0.063 2.165 2.301 101 1 H 0.925 0.055 2.259 2.350 102 1 H 0.925 0.018 2.764 2.600 103 1 H 0.925 0.027 2.631 2.537 104 1 H 0.925 0.036 2.507 2.476 105 1 H 0.924 0.022 2.703 2.571 106 1 H 0.924 0.018 2.758 2.597 107 1 H 0.924 0.031 2.576 2.510 108 1 H 0.924 0.040 2.447 2.446 109 1 H 0.924 0.021 2.720 2.579 110 1 H 0.924 0.029 2.600 2.522 111 1 H 0.924 0.026 2.642 2.542 112 1 H 0.924 0.023 2.686 2.563 113 1 H 0.924 0.027 2.637 2.539 114 1 H 0.924 0.023 2.692 2.566 115 1 H 0.924 0.029 2.595 2.519 116 1 H 0.924 0.023 2.682 2.561 117 1 H 0.924 0.028 2.609 2.526 118 1 H 0.924 0.027 2.623 2.533 119 1 H 0.924 0.029 2.601 2.522 Mol. C6AA /au·bohr⁶ : 115249.060172 Mol. C8AA /au·bohr⁸ : 2850493.216390 Mol. α(0) /au : 515.394956 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 3.182 -- 2 C 1.015 25 C 1.008 8 Mo 0.914 2 6 C 3.993 -- 1 N 1.015 3 C 0.981 20 H 0.955 21 H 0.942 3 6 C 3.972 -- 2 C 0.981 4 N 0.973 23 H 0.967 22 H 0.950 4 7 N 3.547 -- 5 C 0.974 3 C 0.973 11 C 0.969 8 Mo 0.528 5 6 C 3.975 -- 6 C 0.980 4 N 0.974 19 H 0.967 18 H 0.953 6 6 C 3.993 -- 7 N 1.015 5 C 0.980 16 H 0.958 17 H 0.950 7 7 N 3.252 -- 6 C 1.015 36 C 1.003 8 Mo 0.983 8 42 Mo 4.715 -- 7 N 0.983 9 N 0.970 1 N 0.914 4 N 0.528 79 H 0.144 35 C 0.141 9 7 N 3.223 -- 10 C 1.010 47 C 1.008 8 Mo 0.970 10 6 C 3.994 -- 9 N 1.010 11 C 0.981 12 H 0.958 13 H 0.944 11 6 C 3.974 -- 10 C 0.981 4 N 0.969 15 H 0.967 14 H 0.955 12 1 H 0.999 -- 10 C 0.958 13 1 H 0.999 -- 10 C 0.944 14 1 H 0.996 -- 11 C 0.955 15 1 H 0.999 -- 11 C 0.967 16 1 H 0.999 -- 6 C 0.958 17 1 H 1.000 -- 6 C 0.950 18 1 H 0.996 -- 5 C 0.953 19 1 H 0.999 -- 5 C 0.967 20 1 H 0.999 -- 2 C 0.955 21 1 H 0.998 -- 2 C 0.942 22 1 H 0.995 -- 3 C 0.950 23 1 H 0.998 -- 3 C 0.967 24 6 C 3.992 -- 59 H 0.987 58 H 0.986 57 H 0.979 25 C 0.973 25 6 C 3.983 -- 1 N 1.008 26 C 0.986 24 C 0.973 27 C 0.957 26 6 C 3.992 -- 25 C 0.986 60 H 0.983 62 H 0.956 61 H 0.947 27 6 C 3.992 -- 28 C 1.008 64 H 0.977 63 H 0.966 25 C 0.957 28 6 C 3.995 -- 27 C 1.008 29 C 0.994 66 H 0.971 65 H 0.953 29 6 C 3.995 -- 30 C 0.999 28 C 0.994 34 C 0.993 67 H 0.969 30 6 C 3.997 -- 31 C 1.004 29 C 0.999 69 H 0.977 68 H 0.972 31 6 C 3.998 -- 32 C 1.005 30 C 1.004 71 H 0.982 70 H 0.981 32 6 C 3.998 -- 33 C 1.010 31 C 1.005 72 H 0.980 73 H 0.979 33 6 C 3.998 -- 32 C 1.010 34 C 1.004 74 H 0.980 75 H 0.979 34 6 C 3.997 -- 33 C 1.004 29 C 0.993 77 H 0.980 76 H 0.977 35 6 C 3.986 -- 36 C 0.977 80 H 0.976 78 H 0.968 79 H 0.827 8 Mo 0.141 36 6 C 3.981 -- 7 N 1.003 37 C 0.979 35 C 0.977 38 C 0.954 37 6 C 3.995 -- 81 H 0.986 83 H 0.985 82 H 0.982 36 C 0.979 38 6 C 3.994 -- 39 C 1.009 84 H 0.975 85 H 0.965 36 C 0.954 39 6 C 3.993 -- 38 C 1.009 40 C 0.994 86 H 0.972 87 H 0.921 40 6 C 3.995 -- 41 C 0.997 45 C 0.994 39 C 0.994 88 H 0.969 41 6 C 3.996 -- 42 C 1.004 40 C 0.997 89 H 0.978 90 H 0.978 42 6 C 3.998 -- 41 C 1.004 43 C 1.004 91 H 0.982 92 H 0.981 43 6 C 3.998 -- 44 C 1.010 42 C 1.004 94 H 0.980 93 H 0.980 44 6 C 3.998 -- 43 C 1.010 45 C 1.005 95 H 0.979 96 H 0.979 45 6 C 3.997 -- 44 C 1.005 40 C 0.994 97 H 0.979 98 H 0.972 46 6 C 3.993 -- 47 C 0.987 99 H 0.983 101 H 0.961 100 H 0.944 47 6 C 3.983 -- 9 N 1.008 46 C 0.987 48 C 0.969 49 C 0.960 48 6 C 3.993 -- 103 H 0.986 102 H 0.983 104 H 0.980 47 C 0.969 49 6 C 3.994 -- 50 C 1.008 105 H 0.975 106 H 0.973 47 C 0.960 50 6 C 3.995 -- 49 C 1.008 51 C 0.993 107 H 0.975 108 H 0.964 51 6 C 3.995 -- 52 C 0.998 56 C 0.996 50 C 0.993 109 H 0.966 52 6 C 3.997 -- 53 C 1.007 51 C 0.998 110 H 0.977 111 H 0.975 53 6 C 3.998 -- 54 C 1.009 52 C 1.007 113 H 0.978 112 H 0.978 54 6 C 3.998 -- 53 C 1.009 55 C 1.009 114 H 0.978 115 H 0.978 55 6 C 3.998 -- 54 C 1.009 56 C 1.008 116 H 0.978 117 H 0.977 56 6 C 3.997 -- 55 C 1.008 51 C 0.996 119 H 0.976 118 H 0.972 57 1 H 0.998 -- 24 C 0.979 58 1 H 1.000 -- 24 C 0.986 59 1 H 0.999 -- 24 C 0.987 60 1 H 0.997 -- 26 C 0.983 61 1 H 0.996 -- 26 C 0.947 62 1 H 0.997 -- 26 C 0.956 63 1 H 0.999 -- 27 C 0.966 64 1 H 0.999 -- 27 C 0.977 65 1 H 0.997 -- 28 C 0.953 66 1 H 0.999 -- 28 C 0.971 67 1 H 0.999 -- 29 C 0.969 68 1 H 0.999 -- 30 C 0.972 69 1 H 0.999 -- 30 C 0.977 70 1 H 0.999 -- 31 C 0.981 71 1 H 0.999 -- 31 C 0.982 72 1 H 0.999 -- 32 C 0.980 73 1 H 0.999 -- 32 C 0.979 74 1 H 0.999 -- 33 C 0.980 75 1 H 0.999 -- 33 C 0.979 76 1 H 0.999 -- 34 C 0.977 77 1 H 0.999 -- 34 C 0.980 78 1 H 0.996 -- 35 C 0.968 79 1 H 0.986 -- 35 C 0.827 8 Mo 0.144 80 1 H 0.995 -- 35 C 0.976 81 1 H 0.998 -- 37 C 0.986 82 1 H 0.998 -- 37 C 0.982 83 1 H 0.999 -- 37 C 0.985 84 1 H 0.998 -- 38 C 0.975 85 1 H 0.999 -- 38 C 0.965 86 1 H 0.999 -- 39 C 0.972 87 1 H 0.994 -- 39 C 0.921 88 1 H 0.999 -- 40 C 0.969 89 1 H 0.999 -- 41 C 0.978 90 1 H 0.999 -- 41 C 0.978 91 1 H 0.999 -- 42 C 0.982 92 1 H 0.999 -- 42 C 0.981 93 1 H 0.999 -- 43 C 0.980 94 1 H 0.999 -- 43 C 0.980 95 1 H 0.999 -- 44 C 0.979 96 1 H 0.999 -- 44 C 0.979 97 1 H 1.000 -- 45 C 0.979 98 1 H 0.999 -- 45 C 0.972 99 1 H 0.998 -- 46 C 0.983 100 1 H 0.996 -- 46 C 0.944 101 1 H 0.997 -- 46 C 0.961 102 1 H 1.000 -- 48 C 0.983 103 1 H 0.999 -- 48 C 0.986 104 1 H 0.998 -- 48 C 0.980 105 1 H 0.999 -- 49 C 0.975 106 1 H 1.000 -- 49 C 0.973 107 1 H 0.999 -- 50 C 0.975 108 1 H 0.998 -- 50 C 0.964 109 1 H 1.000 -- 51 C 0.966 110 1 H 0.999 -- 52 C 0.977 111 1 H 0.999 -- 52 C 0.975 112 1 H 0.999 -- 53 C 0.978 113 1 H 0.999 -- 53 C 0.978 114 1 H 0.999 -- 54 C 0.978 115 1 H 0.999 -- 54 C 0.978 116 1 H 0.999 -- 55 C 0.978 117 1 H 0.999 -- 55 C 0.977 118 1 H 0.999 -- 56 C 0.972 119 1 H 0.999 -- 56 C 0.976 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -0.533 -0.024 0.011 full: -0.699 -0.570 -0.528 2.657 molecular quadrupole (traceless): xx xy yy xz yz zz q only: 2.728 5.720 -0.114 -7.910 9.241 -2.614 q+dip: 2.801 14.797 13.797 -4.403 10.529 -16.598 full: 3.376 14.469 12.941 -4.011 10.495 -16.317 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 696.0008577 center of mass at/Å : -2.9678804 -4.2648666 3.2302974 moments of inertia/u·Å² : 0.4806493E+04 0.1164776E+05 0.1383693E+05 rotational constants/cm⁻¹ : 0.3507263E-02 0.1447286E-02 0.1218308E-02 * 119 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4444210 2 6 C 3 6 C 1.5324144 3 6 C 4 7 N 1.4593919 4 7 N 5 6 C 1.4636831 5 6 C 6 6 C 1.5378803 6 6 C 7 7 N 1.4372546 1 7 N 8 42 Mo 1.9898117 4 7 N 8 42 Mo 2.1070527 (max) 7 7 N 8 42 Mo 1.9145125 8 42 Mo 9 7 N 1.9840479 9 7 N 10 6 C 1.4468672 4 7 N 11 6 C 1.4604975 10 6 C 11 6 C 1.5312687 10 6 C 12 1 H 1.0970156 10 6 C 13 1 H 1.1066412 11 6 C 14 1 H 1.0927549 11 6 C 15 1 H 1.1003043 6 6 C 16 1 H 1.1015757 6 6 C 17 1 H 1.1076726 5 6 C 18 1 H 1.0928516 5 6 C 19 1 H 1.1004015 2 6 C 20 1 H 1.0976325 2 6 C 21 1 H 1.1078581 3 6 C 22 1 H 1.0924313 3 6 C 23 1 H 1.1000658 1 7 N 25 6 C 1.4445113 25 6 C 26 6 C 1.5337476 27 6 C 28 6 C 1.5276355 28 6 C 29 6 C 1.5341508 29 6 C 30 6 C 1.5284011 30 6 C 31 6 C 1.5336823 31 6 C 32 6 C 1.5340936 32 6 C 33 6 C 1.5245643 29 6 C 34 6 C 1.5379878 33 6 C 34 6 C 1.5341888 7 7 N 36 6 C 1.4397819 35 6 C 36 6 C 1.5422440 36 6 C 37 6 C 1.5407955 38 6 C 39 6 C 1.5266041 39 6 C 40 6 C 1.5347310 40 6 C 41 6 C 1.5295803 41 6 C 42 6 C 1.5338625 42 6 C 43 6 C 1.5347541 43 6 C 44 6 C 1.5248269 40 6 C 45 6 C 1.5374895 44 6 C 45 6 C 1.5327414 9 7 N 47 6 C 1.4444456 46 6 C 47 6 C 1.5325989 49 6 C 50 6 C 1.5260431 50 6 C 51 6 C 1.5340946 51 6 C 52 6 C 1.5307850 52 6 C 53 6 C 1.5272456 53 6 C 54 6 C 1.5251079 54 6 C 55 6 C 1.5250705 51 6 C 56 6 C 1.5311912 55 6 C 56 6 C 1.5254375 24 6 C 57 1 H 1.0872360 24 6 C 58 1 H 1.0881196 24 6 C 59 1 H 1.0879613 26 6 C 60 1 H 1.0877471 26 6 C 61 1 H 1.0904519 26 6 C 62 1 H 1.0910208 27 6 C 63 1 H 1.0916604 27 6 C 64 1 H 1.0924798 28 6 C 65 1 H 1.0950413 28 6 C 66 1 H 1.0920164 29 6 C 67 1 H 1.0961645 30 6 C 68 1 H 1.0908860 30 6 C 69 1 H 1.0923316 31 6 C 70 1 H 1.0924207 31 6 C 71 1 H 1.0923835 32 6 C 72 1 H 1.0920019 32 6 C 73 1 H 1.0919940 33 6 C 74 1 H 1.0921026 33 6 C 75 1 H 1.0920569 34 6 C 76 1 H 1.0918403 34 6 C 77 1 H 1.0918584 35 6 C 78 1 H 1.0873563 35 6 C 79 1 H 1.1237350 35 6 C 80 1 H 1.0873126 37 6 C 81 1 H 1.0878623 37 6 C 82 1 H 1.0889782 37 6 C 83 1 H 1.0883710 38 6 C 84 1 H 1.0917184 38 6 C 85 1 H 1.0918282 39 6 C 86 1 H 1.0933251 39 6 C 87 1 H 1.1013755 40 6 C 88 1 H 1.0966179 41 6 C 89 1 H 1.0918051 41 6 C 90 1 H 1.0907361 42 6 C 91 1 H 1.0921404 42 6 C 92 1 H 1.0922722 43 6 C 93 1 H 1.0918521 43 6 C 94 1 H 1.0922239 44 6 C 95 1 H 1.0920060 44 6 C 96 1 H 1.0924203 45 6 C 97 1 H 1.0932966 45 6 C 98 1 H 1.0914503 46 6 C 99 1 H 1.0876639 46 6 C 100 1 H 1.0906123 46 6 C 101 1 H 1.0867087 (min) 48 6 C 102 1 H 1.0879626 48 6 C 103 1 H 1.0876411 48 6 C 104 1 H 1.0889070 49 6 C 105 1 H 1.0918735 49 6 C 106 1 H 1.0923371 50 6 C 107 1 H 1.0912884 50 6 C 108 1 H 1.0934101 51 6 C 109 1 H 1.0969529 52 6 C 110 1 H 1.0930588 52 6 C 111 1 H 1.0911771 53 6 C 112 1 H 1.0930228 53 6 C 113 1 H 1.0933357 54 6 C 114 1 H 1.0927900 54 6 C 115 1 H 1.0929300 55 6 C 116 1 H 1.0929368 55 6 C 117 1 H 1.0927635 56 6 C 118 1 H 1.0913987 56 6 C 119 1 H 1.0931587 * 4 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 75 1.0933012 1.1237350 1.0867087 6 C 6 C 31 1.5317812 1.5422440 1.5245643 6 C 7 N 9 1.4489838 1.4636831 1.4372546 7 N 42 Mo 4 1.9988562 2.1070527 1.9145125 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 -0.00 0.00 eigval : 2.51 14.01 19.18 22.47 26.17 29.19 eigval : 33.69 41.05 44.64 51.54 53.42 59.03 eigval : 70.86 79.07 83.11 86.73 93.55 100.81 eigval : 106.34 109.87 132.47 139.33 141.70 149.06 eigval : 163.74 173.28 181.11 186.56 192.97 195.13 eigval : 196.37 207.15 214.43 221.91 229.10 232.65 eigval : 233.54 235.16 238.92 244.39 256.28 260.92 eigval : 264.02 268.76 275.59 286.09 294.44 301.12 eigval : 314.23 316.71 318.42 324.67 333.45 338.90 eigval : 354.88 358.30 360.54 377.12 381.13 391.68 eigval : 397.45 403.90 411.60 420.66 421.70 423.76 eigval : 433.54 438.42 454.31 460.57 467.31 472.95 eigval : 481.54 494.33 508.16 516.40 518.44 537.22 eigval : 540.89 546.26 558.74 572.10 576.48 583.04 eigval : 584.86 597.18 615.48 773.66 784.35 794.88 eigval : 795.98 801.85 802.39 804.89 810.28 820.03 eigval : 820.39 824.93 831.86 840.00 859.70 864.04 eigval : 894.58 901.07 905.58 908.46 914.14 916.76 eigval : 917.30 927.58 931.52 932.53 933.21 942.45 eigval : 944.46 946.28 949.63 951.68 955.73 956.78 eigval : 957.47 963.37 968.42 970.96 977.33 978.35 eigval : 980.38 981.69 989.89 998.18 999.74 1001.35 eigval : 1008.69 1012.18 1014.00 1035.77 1042.14 1043.27 eigval : 1054.18 1067.10 1069.07 1071.43 1077.00 1083.27 eigval : 1084.89 1089.20 1094.19 1099.31 1103.97 1104.73 eigval : 1108.21 1111.03 1111.44 1116.13 1120.80 1122.10 eigval : 1128.84 1132.28 1137.86 1142.66 1144.65 1145.45 eigval : 1147.24 1151.89 1153.96 1154.26 1159.14 1161.79 eigval : 1164.42 1174.18 1181.88 1184.33 1191.07 1194.54 eigval : 1197.14 1200.97 1205.83 1212.61 1219.86 1224.74 eigval : 1226.55 1227.61 1229.21 1233.50 1236.32 1240.93 eigval : 1241.38 1242.06 1245.61 1250.70 1252.02 1253.65 eigval : 1255.78 1259.86 1264.90 1268.30 1270.79 1274.81 eigval : 1287.91 1295.48 1297.83 1299.96 1304.39 1310.19 eigval : 1316.33 1317.23 1319.89 1320.58 1321.14 1323.23 eigval : 1330.42 1337.34 1338.10 1339.20 1339.82 1343.08 eigval : 1343.75 1346.81 1347.12 1350.80 1351.99 1353.98 eigval : 1354.24 1356.63 1357.62 1360.07 1361.09 1362.02 eigval : 1364.15 1365.70 1370.38 1370.46 1377.70 1380.49 eigval : 1386.36 1394.05 1396.51 1398.44 1442.43 1451.12 eigval : 1454.22 1461.53 1466.28 1471.90 1473.84 1477.19 eigval : 1479.00 1481.38 1483.42 1485.38 1486.44 1486.58 eigval : 1488.26 1489.05 1489.24 1491.48 1493.02 1493.82 eigval : 1494.63 1496.02 1496.87 1498.77 1499.41 1501.23 eigval : 1501.68 1502.73 1503.29 1504.11 1505.23 1507.86 eigval : 1508.24 1509.02 1514.37 1514.78 1516.14 1516.72 eigval : 2581.24 2731.60 2742.49 2748.75 2844.91 2856.76 eigval : 2857.64 2860.65 2864.94 2891.27 2896.49 2907.38 eigval : 2908.94 2914.42 2935.92 2947.52 2949.25 2949.33 eigval : 2949.39 2949.86 2952.07 2953.39 2954.22 2955.79 eigval : 2956.09 2958.80 2960.09 2960.59 2961.08 2961.75 eigval : 2962.02 2962.75 2963.63 2965.25 2965.57 2966.98 eigval : 2967.56 2969.07 2971.02 2971.64 2972.75 2972.92 eigval : 2973.41 2974.00 2974.97 2976.10 2976.65 2976.70 eigval : 2978.25 2978.54 2978.73 2981.22 2983.34 2983.48 eigval : 2983.97 2984.94 2986.30 2986.44 2988.23 2990.10 eigval : 2992.48 3007.66 3011.05 3013.32 3013.54 3015.47 eigval : 3017.07 3017.92 3018.64 3022.11 3023.20 3024.97 eigval : 3026.13 3033.64 3038.32 reduced masses (amu) 1: 12.21 2: 11.23 3: 16.70 4: 21.97 5: 16.37 6: 22.91 7: 14.29 8: 11.95 9: 12.97 10: 10.75 11: 10.99 12: 9.91 13: 9.99 14: 14.13 15: 16.75 16: 12.44 17: 12.38 18: 10.71 19: 9.21 20: 9.92 21: 11.40 22: 20.11 23: 10.46 24: 11.97 25: 12.98 26: 21.08 27: 8.88 28: 19.14 29: 15.79 30: 12.05 31: 11.42 32: 10.14 33: 11.42 34: 6.53 35: 8.70 36: 8.63 37: 8.04 38: 7.80 39: 11.54 40: 7.41 41: 7.06 42: 7.07 43: 8.00 44: 7.96 45: 6.29 46: 8.11 47: 12.24 48: 15.75 49: 13.18 50: 7.32 51: 7.64 52: 12.58 53: 11.53 54: 13.71 55: 19.30 56: 9.67 57: 17.77 58: 8.15 59: 12.38 60: 12.88 61: 9.61 62: 10.98 63: 10.57 64: 9.94 65: 12.69 66: 10.28 67: 10.70 68: 10.93 69: 10.33 70: 8.97 71: 8.61 72: 9.60 73: 9.24 74: 9.44 75: 9.59 76: 8.41 77: 10.37 78: 9.54 79: 9.35 80: 9.10 81: 9.83 82: 8.75 83: 9.85 84: 9.24 85: 8.79 86: 11.35 87: 11.43 88: 9.71 89: 9.67 90: 8.86 91: 8.34 92: 7.61 93: 8.38 94: 6.72 95: 3.87 96: 3.58 97: 3.83 98: 4.59 99: 3.49 100: 8.67 101: 8.44 102: 7.02 103: 6.35 104: 6.40 105: 5.69 106: 7.10 107: 6.37 108: 6.56 109: 5.69 110: 7.52 111: 8.07 112: 7.82 113: 7.57 114: 6.58 115: 6.72 116: 5.84 117: 4.39 118: 5.79 119: 6.44 120: 4.91 121: 5.80 122: 6.13 123: 5.49 124: 6.25 125: 6.37 126: 7.64 127: 6.91 128: 7.68 129: 7.52 130: 6.86 131: 6.29 132: 6.26 133: 6.60 134: 6.49 135: 4.63 136: 6.61 137: 7.42 138: 7.24 139: 4.55 140: 5.19 141: 5.60 142: 7.67 143: 7.66 144: 8.01 145: 7.55 146: 8.82 147: 8.18 148: 1.94 149: 8.80 150: 6.29 151: 6.41 152: 7.69 153: 6.41 154: 7.86 155: 7.21 156: 6.91 157: 6.41 158: 5.77 159: 4.62 160: 2.75 161: 7.92 162: 6.50 163: 6.60 164: 7.48 165: 7.96 166: 7.98 167: 8.11 168: 8.00 169: 7.38 170: 7.03 171: 8.67 172: 8.34 173: 7.33 174: 6.50 175: 7.72 176: 6.87 177: 6.88 178: 6.64 179: 7.02 180: 6.32 181: 4.93 182: 4.85 183: 5.88 184: 6.14 185: 4.94 186: 6.19 187: 5.44 188: 4.71 189: 4.35 190: 6.35 191: 5.57 192: 3.53 193: 4.22 194: 5.26 195: 4.72 196: 3.63 197: 2.89 198: 5.78 199: 2.95 200: 4.83 201: 4.16 202: 3.92 203: 4.15 204: 3.86 205: 3.74 206: 3.83 207: 3.87 208: 3.36 209: 3.35 210: 3.97 211: 3.77 212: 3.88 213: 3.46 214: 3.42 215: 3.48 216: 3.63 217: 4.22 218: 4.16 219: 4.28 220: 3.90 221: 4.31 222: 4.64 223: 4.43 224: 3.70 225: 3.75 226: 4.83 227: 4.32 228: 4.84 229: 4.97 230: 4.34 231: 3.58 232: 5.33 233: 4.80 234: 4.84 235: 4.92 236: 5.45 237: 5.00 238: 4.63 239: 3.28 240: 3.32 241: 1.82 242: 3.07 243: 3.02 244: 3.04 245: 1.97 246: 1.93 247: 1.92 248: 1.72 249: 1.63 250: 1.75 251: 1.71 252: 1.75 253: 1.80 254: 1.73 255: 1.78 256: 1.86 257: 1.91 258: 1.85 259: 1.83 260: 1.91 261: 1.85 262: 1.91 263: 1.86 264: 1.79 265: 1.90 266: 1.73 267: 1.73 268: 1.89 269: 1.75 270: 1.84 271: 1.88 272: 1.99 273: 1.73 274: 1.83 275: 1.67 276: 1.96 277: 1.63 278: 1.84 279: 1.83 280: 1.66 281: 1.95 282: 1.94 283: 1.69 284: 1.75 285: 1.80 286: 1.75 287: 1.56 288: 1.72 289: 1.74 290: 1.73 291: 1.72 292: 1.61 293: 1.62 294: 1.74 295: 1.75 296: 1.74 297: 1.83 298: 1.87 299: 1.92 300: 1.75 301: 1.93 302: 1.91 303: 1.91 304: 1.94 305: 1.91 306: 1.90 307: 1.95 308: 1.92 309: 1.74 310: 1.94 311: 1.81 312: 1.81 313: 1.94 314: 1.87 315: 1.83 316: 1.73 317: 1.89 318: 1.95 319: 1.57 320: 1.68 321: 1.76 322: 1.82 323: 1.59 324: 1.65 325: 1.52 326: 1.50 327: 1.54 328: 1.65 329: 1.58 330: 1.61 331: 1.74 332: 1.58 333: 1.62 334: 1.66 335: 1.59 336: 1.59 337: 1.56 338: 1.54 339: 1.55 340: 1.54 341: 1.51 342: 1.64 343: 1.57 344: 1.81 345: 1.87 346: 1.85 347: 1.91 348: 1.94 349: 1.90 350: 1.83 351: 1.74 352: 1.54 353: 1.62 354: 1.33 355: 1.41 356: 1.60 357: 1.57 IR intensities (km·mol⁻¹) 1: 0.03 2: 0.00 3: 0.02 4: 0.01 5: 0.04 6: 0.02 7: 0.23 8: 0.03 9: 0.06 10: 0.01 11: 0.02 12: 0.20 13: 0.10 14: 0.70 15: 0.17 16: 0.13 17: 0.03 18: 0.03 19: 0.10 20: 0.22 21: 3.41 22: 6.31 23: 0.33 24: 0.98 25: 1.84 26: 3.66 27: 0.50 28: 5.96 29: 4.50 30: 2.69 31: 1.79 32: 1.04 33: 1.50 34: 0.95 35: 0.96 36: 0.01 37: 0.15 38: 2.93 39: 1.14 40: 1.33 41: 1.39 42: 4.32 43: 1.28 44: 0.45 45: 0.57 46: 0.74 47: 5.30 48: 9.02 49: 15.16 50: 1.45 51: 0.70 52: 5.34 53: 12.55 54: 4.79 55: 10.31 56: 5.84 57: 21.89 58: 1.46 59: 8.65 60: 3.23 61: 19.94 62: 19.63 63: 5.33 64: 2.48 65: 8.22 66: 1.31 67: 7.23 68: 4.02 69: 0.98 70: 2.19 71: 3.49 72: 3.75 73: 3.12 74: 1.67 75: 0.20 76: 3.44 77: 1.35 78: 0.94 79: 3.93 80: 0.43 81: 1.23 82: 6.04 83: 4.83 84: 10.05 85: 8.68 86: 24.21 87: 26.51 88: 7.65 89: 4.46 90: 1.76 91: 3.83 92: 1.29 93: 1.89 94: 4.05 95: 3.26 96: 3.89 97: 4.39 98: 7.81 99: 8.17 100: 20.51 101: 14.65 102: 1.68 103: 1.35 104: 4.39 105: 1.78 106: 6.75 107: 19.84 108: 28.89 109: 2.97 110: 0.58 111: 7.88 112: 0.99 113: 0.50 114: 3.22 115: 1.57 116: 0.86 117: 7.83 118: 3.74 119: 1.45 120: 2.29 121: 6.58 122: 0.44 123: 2.55 124: 2.75 125: 1.54 126: 5.22 127: 1.16 128: 6.56 129: 0.28 130: 1.26 131: 2.02 132: 1.97 133: 13.33 134: 27.13 135: 1.00 136: 15.16 137: 24.31 138: 8.72 139: 1.80 140: 4.05 141: 3.49 142: 3.25 143: 5.79 144: 7.03 145: 0.30 146: 11.50 147: 4.73 148: 0.22 149: 0.71 150: 11.10 151: 17.00 152: 13.35 153: 2.90 154: 13.39 155: 22.13 156: 8.29 157: 3.74 158: 4.18 159: 1.15 160: 3.12 161: 47.23 162: 11.77 163: 22.07 164: 11.13 165: 32.41 166: 39.24 167: 0.63 168: 12.15 169: 4.83 170: 21.26 171: 6.06 172: 32.16 173: 35.17 174: 3.92 175: 24.48 176: 6.78 177: 21.36 178: 51.28 179: 96.27 180: 15.99 181: 39.62 182: 20.09 183: 24.20 184: 2.07 185: 4.23 186: 31.51 187: 15.75 188: 5.51 189: 20.75 190: 20.73 191: 33.31 192: 7.04 193: 7.49 194: 11.85 195: 9.56 196: 1.56 197: 3.41 198: 35.51 199: 2.43 200: 14.30 201: 22.57 202: 8.09 203: 12.48 204: 3.70 205: 24.37 206: 13.63 207: 29.65 208: 1.01 209: 1.81 210: 2.99 211: 44.45 212: 9.85 213: 6.79 214: 2.34 215: 1.63 216: 7.64 217: 7.70 218: 20.35 219: 12.00 220: 4.31 221: 8.15 222: 2.37 223: 5.92 224: 2.82 225: 7.42 226: 1.12 227: 6.45 228: 2.26 229: 3.29 230: 5.20 231: 6.24 232: 0.46 233: 6.05 234: 4.16 235: 1.22 236: 1.23 237: 2.77 238: 4.40 239: 0.21 240: 3.09 241: 1.34 242: 0.53 243: 1.76 244: 1.25 245: 0.08 246: 0.28 247: 0.53 248: 0.49 249: 0.85 250: 0.81 251: 1.02 252: 6.47 253: 2.26 254: 1.83 255: 10.53 256: 0.89 257: 1.20 258: 2.95 259: 1.27 260: 5.80 261: 4.99 262: 1.92 263: 0.63 264: 0.81 265: 0.49 266: 1.13 267: 1.68 268: 3.56 269: 1.10 270: 0.93 271: 1.29 272: 0.24 273: 0.28 274: 0.72 275: 1.69 276: 1.39 277: 0.75 278: 13.20 279: 10.79 280: 5.95 281: 0.33 282: 5.03 283:156.85 284:148.01 285:161.87 286:139.27 287:183.86 288: 76.44 289: 13.07 290: 22.60 291:382.68 292:176.09 293:148.62 294: 70.83 295: 52.94 296: 43.52 297: 21.83 298: 18.45 299: 35.43 300: 37.17 301: 18.67 302: 58.91 303: 35.71 304: 6.85 305: 26.57 306: 15.64 307: 13.25 308: 13.97 309: 8.51 310: 21.47 311: 49.67 312: 23.73 313:144.17 314: 13.51 315: 82.72 316: 52.80 317: 31.02 318: 21.61 319: 97.43 320:107.63 321: 55.38 322: 68.81 323: 22.44 324:227.93 325: 81.59 326:128.04 327:168.19 328: 10.45 329: 89.43 330:164.92 331: 48.15 332: 88.38 333: 86.94 334:142.87 335:271.95 336:125.67 337:162.38 338:113.28 339:208.08 340: 97.26 341: 31.88 342: 13.53 343:146.37 344: 45.78 345: 18.21 346: 10.72 347: 34.07 348:130.36 349: 8.23 350: 68.25 351:212.11 352: 33.57 353:123.49 354: 51.29 355: 77.05 356: 49.34 357: 35.55 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: 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0.00 354: 0.00 355: 0.00 356: 0.00 357: 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 351 : : # 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 2.51 -3.20706 ( 0.00%) -1.94245 (100.00%) -1.94246 2 14.01 -2.18864 ( 0.61%) -1.43335 ( 99.39%) -1.43798 3 19.18 -2.00272 ( 2.12%) -1.34035 ( 97.88%) -1.35439 4 22.47 -1.90894 ( 3.92%) -1.29342 ( 96.08%) -1.31756 5 26.17 -1.81882 ( 6.98%) -1.24831 ( 93.02%) -1.28814 6 29.19 -1.75420 ( 10.41%) -1.21596 ( 89.59%) -1.27198 7 33.69 -1.66947 ( 17.09%) -1.17351 ( 82.91%) -1.25826 8 41.05 -1.55272 ( 31.24%) -1.11498 ( 68.76%) -1.25171 9 44.64 -1.50325 ( 38.84%) -1.09016 ( 61.16%) -1.25061 10 51.54 -1.41843 ( 53.03%) -1.04756 ( 46.97%) -1.24422 11 53.42 -1.39727 ( 56.58%) -1.03692 ( 43.42%) -1.24082 12 59.03 -1.33846 ( 66.02%) -1.00734 ( 33.98%) -1.22596 13 70.86 -1.23118 ( 80.13%) -0.95326 ( 19.87%) -1.17596 14 79.07 -1.16689 ( 86.22%) -0.92077 ( 13.78%) -1.13297 15 83.11 -1.13778 ( 88.42%) -0.90603 ( 11.58%) -1.11093 16 86.73 -1.11288 ( 90.05%) -0.89340 ( 9.95%) -1.09104 17 93.55 -1.06867 ( 92.46%) -0.87094 ( 7.54%) -1.05376 18 100.81 -1.02523 ( 94.29%) -0.84883 ( 5.71%) -1.01517 19 106.34 -0.99420 ( 95.34%) -0.83298 ( 4.66%) -0.98669 20 109.87 -0.97529 ( 95.89%) -0.82331 ( 4.11%) -0.96904 21 132.47 -0.86758 ( 98.01%) -0.76791 ( 1.99%) -0.86560 22 139.33 -0.83869 ( 98.37%) -0.75294 ( 1.63%) -0.83730 23 141.70 -0.82909 ( 98.47%) -0.74795 ( 1.53%) -0.82785 24 149.06 -0.80029 ( 98.75%) -0.73295 ( 1.25%) -0.79945 25 163.74 -0.74721 ( 99.14%) -0.70513 ( 0.86%) -0.74685 26 173.28 -0.71546 ( 99.31%) -0.68836 ( 0.69%) -0.71527 27 181.11 -0.69079 ( 99.42%) -0.67526 ( 0.58%) -0.69071 28 186.56 -0.67434 ( 99.49%) -0.66648 ( 0.51%) -0.67430 29 192.97 -0.65565 ( 99.55%) -0.65646 ( 0.45%) -0.65566 30 195.13 -0.64953 ( 99.57%) -0.65317 ( 0.43%) -0.64954 31 196.37 -0.64604 ( 99.58%) -0.65129 ( 0.42%) -0.64606 32 207.15 -0.61678 ( 99.66%) -0.63547 ( 0.34%) -0.61684 33 214.43 -0.59799 ( 99.71%) -0.62524 ( 0.29%) -0.59807 34 221.91 -0.57943 ( 99.74%) -0.61507 ( 0.26%) -0.57952 35 229.10 -0.56230 ( 99.77%) -0.60562 ( 0.23%) -0.56239 36 232.65 -0.55409 ( 99.79%) -0.60108 ( 0.21%) -0.55419 37 233.54 -0.55204 ( 99.79%) -0.59994 ( 0.21%) -0.55214 38 235.16 -0.54836 ( 99.80%) -0.59790 ( 0.20%) -0.54846 39 238.92 -0.53992 ( 99.81%) -0.59319 ( 0.19%) -0.54002 40 244.39 -0.52793 ( 99.83%) -0.58649 ( 0.17%) -0.52803 41 256.28 -0.50298 ( 99.86%) -0.57242 ( 0.14%) -0.50308 42 260.92 -0.49361 ( 99.87%) -0.56710 ( 0.13%) -0.49371 43 264.02 -0.48748 ( 99.87%) -0.56360 ( 0.13%) -0.48758 44 268.76 -0.47828 ( 99.88%) -0.55833 ( 0.12%) -0.47838 45 275.59 -0.46539 ( 99.89%) -0.55090 ( 0.11%) -0.46548 46 286.09 -0.44633 ( 99.91%) -0.53982 ( 0.09%) -0.44642 47 294.44 -0.43182 ( 99.92%) -0.53130 ( 0.08%) -0.43190 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.881E+23 29168.438 179.365 183.184 ROT 0.672E+08 888.752 2.981 38.799 INT 0.593E+31 30057.191 182.346 221.983 TR 0.178E+29 1481.254 4.968 45.481 TOT 31538.4447 187.3137 267.4634 1119.0669 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.502597E-01 0.112975E+01 0.127080E+00 0.100267E+01 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -134.753782617948 Eh :: ::.................................................:: :: total energy -135.756449592156 Eh :: :: zero point energy 1.079487758868 Eh :: :: G(RRHO) w/o ZPVE -0.076820784660 Eh :: :: G(RRHO) contrib. 1.002666974208 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -135.756449592156 Eh | | TOTAL ENTHALPY -134.626702122551 Eh | | TOTAL FREE ENERGY -134.753782617948 Eh | | GRADIENT NORM 0.000320431400 Eh/α | | HOMO-LUMO GAP 2.385031858215 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:50:27.235 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 47.342 sec * cpu-time: 0 d, 0 h, 6 min, 7.560 sec * ratio c/w: 7.764 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.107 sec * cpu-time: 0 d, 0 h, 0 min, 0.839 sec * ratio c/w: 7.824 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 5.999 sec * cpu-time: 0 d, 0 h, 0 min, 47.026 sec * ratio c/w: 7.840 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 40.995 sec * cpu-time: 0 d, 0 h, 5 min, 17.965 sec * ratio c/w: 7.756 speedup