----------------------------------------------------------- | ===================== | | 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 12:32:53.143 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node314 coordinate file : orca.xyz omp threads : 12 ######################################################################## [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 ................................................... : SETUP : :.................................................: : # basis functions 271 : : # atomic orbitals 267 : : # shells 161 : : # electrons 263 : : 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 -141.8635921 -0.141864E+03 0.505E+00 0.93 0.0 T 2 -140.8405669 0.102303E+01 0.658E+00 0.03 1.0 T 3 -143.2973915 -0.245682E+01 0.298E+00 0.82 1.0 T 4 -143.3908827 -0.934913E-01 0.136E+00 0.67 1.0 T 5 -143.3994186 -0.853587E-02 0.992E-01 0.63 1.0 T 6 -143.4083361 -0.891749E-02 0.989E-01 0.61 1.0 T 7 -143.4132495 -0.491339E-02 0.206E-01 0.65 1.0 T 8 -143.4146580 -0.140850E-02 0.122E-01 0.64 1.0 T 9 -143.4148685 -0.210500E-03 0.910E-02 0.64 1.0 T 10 -143.4149493 -0.807867E-04 0.368E-02 0.64 1.0 T 11 -143.4149638 -0.145653E-04 0.239E-02 0.64 1.0 T 12 -143.4149662 -0.232332E-05 0.158E-02 0.64 1.0 T 13 -143.4149687 -0.255594E-05 0.931E-03 0.64 1.0 T 14 -143.4149701 -0.138927E-05 0.516E-03 0.64 1.8 T 15 -143.4149704 -0.276737E-06 0.369E-03 0.64 2.6 T 16 -143.4149706 -0.252157E-06 0.243E-03 0.64 3.9 T 17 -143.4149708 -0.122058E-06 0.108E-03 0.64 8.8 T 18 -143.4149708 -0.298744E-07 0.482E-04 0.64 19.6 T 19 -143.4149708 -0.599019E-08 0.306E-04 0.64 30.8 T *** convergence criteria satisfied after 19 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0515215 -28.6134 ... ... ... ... 126 2.0000 -0.3763600 -10.2413 127 2.0000 -0.3441765 -9.3655 128 2.0000 -0.3352499 -9.1226 129 2.0000 -0.3251108 -8.8467 130 2.0000 -0.3231994 -8.7947 131 2.0000 -0.3147821 -8.5657 132 1.0000 -0.2332521 -6.3471 (HOMO) 133 0.0000 -0.2097997 -5.7089 (LUMO) 134 -0.1812316 -4.9316 135 -0.1652972 -4.4980 136 -0.1651634 -4.4943 137 -0.1627720 -4.4293 ... ... ... 267 2.0349061 55.3726 ------------------------------------------------------------- HL-Gap 0.0234524 Eh 0.6382 eV Fermi-level -0.2477715 Eh -6.7422 eV SCC (total) 0 d, 0 h, 0 min, 0.343 sec SCC setup ... 0 min, 0.004 sec ( 1.249%) Dispersion ... 0 min, 0.004 sec ( 1.069%) classical contributions ... 0 min, 0.000 sec ( 0.093%) integral evaluation ... 0 min, 0.015 sec ( 4.333%) iterations ... 0 min, 0.255 sec ( 74.278%) molecular gradient ... 0 min, 0.063 sec ( 18.516%) printout ... 0 min, 0.002 sec ( 0.445%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -141.816058489214 Eh :: :: total w/o Gsasa/hb -141.778421079478 Eh :: :: gradient norm 0.076607264687 Eh/a0 :: :: HOMO-LUMO gap 0.638172145321 eV :: ::.................................................:: :: SCC energy -143.414970799948 Eh :: :: -> isotropic ES 0.117972349879 Eh :: :: -> anisotropic ES 0.030760357055 Eh :: :: -> anisotropic XC 0.078569796677 Eh :: :: -> dispersion -0.151666278933 Eh :: :: -> Gsolv -0.047393404713 Eh :: :: -> Gelec -0.009755994977 Eh :: :: -> Gsasa -0.042161289607 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.589164976694 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 336 : : ANC micro-cycles 20 : : degrees of freedom 330 : :.................................................: : 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 9.9499129296536232E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010011 0.010039 0.010218 0.010265 0.010414 0.010466 0.010612 0.010666 0.010858 0.010955 0.011029 Highest eigenvalues 1.350216 1.351494 1.363166 1.373548 1.444438 1.447026 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -143.4149708 -0.143415E+03 0.140E-04 0.64 0.0 T 2 -143.4149708 -0.980833E-10 0.204E-04 0.64 46.3 T 3 -143.4149708 -0.230244E-09 0.963E-05 0.64 98.1 T SCC iter. ... 0 min, 0.041 sec gradient ... 0 min, 0.063 sec * total energy : -141.8160585 Eh change -0.3071790E-08 Eh gradient norm : 0.0766068 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3679790 α lambda -0.1327946E-01 maximum displ.: 0.1083831 α in ANC's #58, #53, #137, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -143.4810942 -0.143481E+03 0.133E-01 0.65 0.0 T 2 -143.4810895 0.467797E-05 0.156E-01 0.65 1.0 T 3 -143.4812246 -0.135020E-03 0.815E-02 0.65 1.0 T 4 -143.4812476 -0.230530E-04 0.230E-02 0.65 1.0 T 5 -143.4812506 -0.303096E-05 0.224E-02 0.65 1.0 T 6 -143.4812542 -0.356981E-05 0.761E-03 0.65 1.2 T 7 -143.4812548 -0.608678E-06 0.492E-03 0.65 1.9 T 8 -143.4812551 -0.230187E-06 0.421E-03 0.65 2.2 T 9 -143.4812555 -0.470881E-06 0.278E-03 0.65 3.4 T 10 -143.4812556 -0.122888E-06 0.244E-03 0.65 3.9 T 11 -143.4812558 -0.135084E-06 0.104E-03 0.65 9.1 T 12 -143.4812558 -0.150358E-07 0.836E-04 0.65 11.3 T 13 -143.4812558 -0.435559E-07 0.328E-04 0.65 28.8 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.063 sec * total energy : -141.8251359 Eh change -0.9077376E-02 Eh gradient norm : 0.0342673 Eh/α predicted -0.7539535E-02 ( -16.94%) displ. norm : 0.3754898 α lambda -0.5419592E-02 maximum displ.: 0.1055617 α in ANC's #28, #43, #58, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -143.5236994 -0.143524E+03 0.126E-01 0.66 0.0 T 2 -143.5236817 0.176504E-04 0.163E-01 0.67 1.0 T 3 -143.5238249 -0.143132E-03 0.569E-02 0.67 1.0 T 4 -143.5238227 0.216711E-05 0.345E-02 0.67 1.0 T 5 -143.5238329 -0.102394E-04 0.223E-02 0.67 1.0 T 6 -143.5238383 -0.539344E-05 0.672E-03 0.67 1.4 T 7 -143.5238388 -0.502764E-06 0.475E-03 0.67 2.0 T 8 -143.5238392 -0.323403E-06 0.441E-03 0.67 2.1 T 9 -143.5238393 -0.141947E-06 0.340E-03 0.67 2.8 T 10 -143.5238397 -0.421110E-06 0.195E-03 0.67 4.9 T 11 -143.5238399 -0.150826E-06 0.165E-03 0.67 5.7 T 12 -143.5238399 -0.486459E-07 0.899E-04 0.67 10.5 T 13 -143.5238399 -0.150821E-07 0.369E-04 0.67 25.6 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.063 sec * total energy : -141.8280882 Eh change -0.2952306E-02 Eh gradient norm : 0.0146401 Eh/α predicted -0.3091858E-02 ( 4.73%) displ. norm : 0.3822311 α lambda -0.2727218E-02 maximum displ.: 0.1419742 α in ANC's #21, #28, #53, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -143.5322605 -0.143532E+03 0.109E-01 0.65 0.0 T 2 -143.5322713 -0.107993E-04 0.126E-01 0.65 1.0 T 3 -143.5323484 -0.770704E-04 0.607E-02 0.65 1.0 T 4 -143.5323521 -0.371837E-05 0.271E-02 0.65 1.0 T 5 -143.5323584 -0.623980E-05 0.170E-02 0.65 1.0 T 6 -143.5323628 -0.439976E-05 0.552E-03 0.65 1.7 T 7 -143.5323629 -0.135360E-06 0.405E-03 0.65 2.3 T 8 -143.5323632 -0.263439E-06 0.244E-03 0.65 3.9 T 9 -143.5323633 -0.967964E-07 0.234E-03 0.65 4.0 T 10 -143.5323634 -0.930482E-07 0.137E-03 0.65 6.9 T 11 -143.5323634 -0.498885E-07 0.119E-03 0.65 7.9 T 12 -143.5323635 -0.634354E-07 0.741E-04 0.65 12.7 T 13 -143.5323635 -0.559183E-08 0.376E-04 0.65 25.1 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.063 sec * total energy : -141.8284874 Eh change -0.3992391E-03 Eh gradient norm : 0.0286484 Eh/α predicted -0.1562833E-02 ( 291.45%) displ. norm : 0.1889937 α lambda -0.2274230E-02 maximum displ.: 0.0545742 α in ANC's #10, #21, #56, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -143.5238871 -0.143524E+03 0.623E-02 0.67 0.0 T 2 -143.5238793 0.778645E-05 0.751E-02 0.68 1.0 T 3 -143.5239151 -0.358147E-04 0.356E-02 0.68 1.0 T 4 -143.5239174 -0.222076E-05 0.153E-02 0.67 1.0 T 5 -143.5239207 -0.333459E-05 0.101E-02 0.68 1.0 T 6 -143.5239211 -0.435535E-06 0.178E-03 0.68 5.3 T 7 -143.5239211 -0.178360E-08 0.197E-03 0.68 4.8 T 8 -143.5239211 -0.987330E-08 0.122E-03 0.68 7.7 T 9 -143.5239211 -0.150674E-07 0.381E-04 0.68 24.8 T 10 -143.5239211 0.842704E-10 0.323E-04 0.68 29.2 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.063 sec * total energy : -141.8298622 Eh change -0.1374811E-02 Eh gradient norm : 0.0123451 Eh/α predicted -0.1177732E-02 ( -14.33%) displ. norm : 0.2620017 α lambda -0.8670503E-03 maximum displ.: 0.1038675 α in ANC's #10, #28, #9, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -143.5179193 -0.143518E+03 0.568E-02 0.69 0.0 T 2 -143.5179009 0.184078E-04 0.814E-02 0.69 1.0 T 3 -143.5179392 -0.383096E-04 0.220E-02 0.69 1.0 T 4 -143.5179390 0.174987E-06 0.184E-02 0.69 1.0 T 5 -143.5179406 -0.153164E-05 0.110E-02 0.69 1.0 T 6 -143.5179413 -0.708765E-06 0.240E-03 0.69 3.9 T 7 -143.5179413 -0.623692E-08 0.194E-03 0.69 4.9 T 8 -143.5179413 -0.487364E-07 0.733E-04 0.69 12.9 T 9 -143.5179413 0.600676E-08 0.680E-04 0.69 13.9 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.063 sec * total energy : -141.8305241 Eh change -0.6618816E-03 Eh gradient norm : 0.0100017 Eh/α predicted -0.4632858E-03 ( -30.00%) displ. norm : 0.4071734 α lambda -0.9253409E-03 maximum displ.: 0.1869814 α in ANC's #10, #9, #5, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -143.5142999 -0.143514E+03 0.725E-02 0.69 0.0 T 2 -143.5142590 0.409003E-04 0.116E-01 0.70 1.0 T 3 -143.5143335 -0.744727E-04 0.257E-02 0.70 1.0 T 4 -143.5143318 0.171848E-05 0.225E-02 0.70 1.0 T 5 -143.5143347 -0.290478E-05 0.145E-02 0.70 1.0 T 6 -143.5143361 -0.143604E-05 0.280E-03 0.70 3.4 T 7 -143.5143361 -0.351157E-07 0.231E-03 0.70 4.1 T 8 -143.5143362 -0.609546E-07 0.904E-04 0.70 10.4 T 9 -143.5143362 0.188035E-07 0.907E-04 0.70 10.4 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.063 sec * total energy : -141.8311816 Eh change -0.6575348E-03 Eh gradient norm : 0.0102408 Eh/α predicted -0.5393804E-03 ( -17.97%) displ. norm : 0.3659460 α lambda -0.5664236E-03 maximum displ.: 0.1758653 α in ANC's #10, #9, #5, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -143.5159445 -0.143516E+03 0.679E-02 0.71 0.0 T 2 -143.5159122 0.322202E-04 0.111E-01 0.72 1.0 T 3 -143.5159664 -0.541480E-04 0.218E-02 0.71 1.0 T 4 -143.5159644 0.201521E-05 0.240E-02 0.71 1.0 T 5 -143.5159673 -0.292738E-05 0.926E-03 0.71 1.0 T 6 -143.5159679 -0.649269E-06 0.185E-03 0.71 5.1 T 7 -143.5159680 -0.105297E-07 0.173E-03 0.71 5.5 T 8 -143.5159680 -0.191689E-07 0.603E-04 0.71 15.7 T 9 -143.5159680 0.384668E-08 0.476E-04 0.71 19.9 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.063 sec * total energy : -141.8316107 Eh change -0.4290832E-03 Eh gradient norm : 0.0096679 Eh/α predicted -0.3211394E-03 ( -25.16%) displ. norm : 0.3747344 α lambda -0.4933400E-03 maximum displ.: 0.1836247 α in ANC's #10, #5, #9, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -143.5203779 -0.143520E+03 0.632E-02 0.72 0.0 T 2 -143.5203494 0.285084E-04 0.102E-01 0.73 1.0 T 3 -143.5203944 -0.449211E-04 0.229E-02 0.72 1.0 T 4 -143.5203915 0.283710E-05 0.267E-02 0.72 1.0 T 5 -143.5203952 -0.372361E-05 0.565E-03 0.72 1.7 T 6 -143.5203958 -0.565674E-06 0.151E-03 0.72 6.2 T 7 -143.5203958 -0.882261E-08 0.197E-03 0.72 4.8 T 8 -143.5203958 -0.291520E-07 0.859E-04 0.72 11.0 T 9 -143.5203959 -0.149871E-07 0.584E-04 0.72 16.2 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.063 sec * total energy : -141.8319687 Eh change -0.3579970E-03 Eh gradient norm : 0.0047915 Eh/α predicted -0.2813105E-03 ( -21.42%) displ. norm : 0.3880394 α lambda -0.3273996E-03 maximum displ.: 0.1768934 α in ANC's #10, #5, #9, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -143.5225138 -0.143523E+03 0.727E-02 0.74 0.0 T 2 -143.5224776 0.361971E-04 0.117E-01 0.76 1.0 T 3 -143.5225344 -0.567670E-04 0.252E-02 0.75 1.0 T 4 -143.5225311 0.324629E-05 0.305E-02 0.75 1.0 T 5 -143.5225354 -0.427729E-05 0.543E-03 0.75 1.7 T 6 -143.5225358 -0.456248E-06 0.165E-03 0.75 5.7 T 7 -143.5225358 0.144951E-11 0.203E-03 0.75 4.7 T 8 -143.5225359 -0.593811E-07 0.891E-04 0.75 10.6 T 9 -143.5225359 -0.671099E-08 0.802E-04 0.75 11.8 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.063 sec * total energy : -141.8321639 Eh change -0.1952204E-03 Eh gradient norm : 0.0064939 Eh/α predicted -0.1883535E-03 ( -3.52%) displ. norm : 0.3090959 α lambda -0.3061324E-03 maximum displ.: 0.1290851 α in ANC's #5, #10, #3, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -143.5257608 -0.143526E+03 0.420E-02 0.75 0.0 T 2 -143.5257498 0.109595E-04 0.550E-02 0.75 1.0 T 3 -143.5257688 -0.190190E-04 0.225E-02 0.75 1.0 T 4 -143.5257670 0.178333E-05 0.110E-02 0.75 1.0 T 5 -143.5257696 -0.256780E-05 0.495E-03 0.75 1.9 T 6 -143.5257702 -0.573456E-06 0.171E-03 0.75 5.5 T 7 -143.5257702 -0.167562E-07 0.167E-03 0.75 5.6 T 8 -143.5257702 -0.454143E-07 0.938E-04 0.75 10.1 T 9 -143.5257703 -0.277845E-07 0.808E-04 0.75 11.7 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.063 sec * total energy : -141.8323025 Eh change -0.1385167E-03 Eh gradient norm : 0.0083829 Eh/α predicted -0.1676939E-03 ( 21.06%) displ. norm : 0.1926196 α lambda -0.1415765E-03 maximum displ.: 0.0831726 α in ANC's #5, #10, #4, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -143.5241098 -0.143524E+03 0.254E-02 0.76 0.0 T 2 -143.5241060 0.378175E-05 0.365E-02 0.76 1.0 T 3 -143.5241118 -0.571109E-05 0.107E-02 0.76 1.0 T 4 -143.5241113 0.408376E-06 0.109E-02 0.76 1.0 T 5 -143.5241119 -0.600922E-06 0.129E-03 0.76 7.3 T 6 -143.5241120 -0.193252E-07 0.657E-04 0.76 14.4 T 7 -143.5241120 -0.439684E-08 0.573E-04 0.76 16.5 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.063 sec * total energy : -141.8324162 Eh change -0.1137622E-03 Eh gradient norm : 0.0043070 Eh/α predicted -0.7341598E-04 ( -35.47%) displ. norm : 0.3147488 α lambda -0.2341333E-03 maximum displ.: 0.1369223 α in ANC's #5, #4, #3, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -143.5215289 -0.143522E+03 0.327E-02 0.76 0.0 T 2 -143.5215264 0.242072E-05 0.342E-02 0.76 1.0 T 3 -143.5215300 -0.358006E-05 0.209E-02 0.76 1.0 T 4 -143.5215301 -0.866876E-07 0.111E-02 0.76 1.0 T 5 -143.5215312 -0.111587E-05 0.202E-03 0.76 4.7 T 6 -143.5215313 -0.564864E-07 0.116E-03 0.76 8.1 T 7 -143.5215313 -0.602932E-08 0.119E-03 0.76 7.9 T 8 -143.5215313 -0.206158E-07 0.673E-04 0.76 14.0 T 9 -143.5215313 -0.160742E-07 0.453E-04 0.76 20.9 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.063 sec * total energy : -141.8325880 Eh change -0.1717520E-03 Eh gradient norm : 0.0030481 Eh/α predicted -0.1286653E-03 ( -25.09%) displ. norm : 0.3424373 α lambda -0.1692697E-03 maximum displ.: 0.1527673 α in ANC's #5, #4, #8, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -143.5197029 -0.143520E+03 0.333E-02 0.76 0.0 T 2 -143.5197008 0.214711E-05 0.326E-02 0.76 1.0 T 3 -143.5197035 -0.271916E-05 0.235E-02 0.76 1.0 T 4 -143.5197040 -0.472036E-06 0.702E-03 0.76 1.3 T 5 -143.5197050 -0.100271E-05 0.228E-03 0.76 4.1 T 6 -143.5197051 -0.166036E-06 0.106E-03 0.76 8.9 T 7 -143.5197051 0.429438E-08 0.871E-04 0.76 10.8 T 8 -143.5197051 -0.198536E-07 0.500E-04 0.76 18.9 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.063 sec * total energy : -141.8327157 Eh change -0.1276955E-03 Eh gradient norm : 0.0038366 Eh/α predicted -0.9456282E-04 ( -25.95%) displ. norm : 0.3108666 α lambda -0.1391443E-03 maximum displ.: 0.1441353 α in ANC's #5, #4, #8, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -143.5200202 -0.143520E+03 0.297E-02 0.75 0.0 T 2 -143.5200175 0.274626E-05 0.342E-02 0.75 1.0 T 3 -143.5200218 -0.432643E-05 0.177E-02 0.75 1.0 T 4 -143.5200217 0.632167E-07 0.581E-03 0.75 1.6 T 5 -143.5200224 -0.682117E-06 0.288E-03 0.75 3.3 T 6 -143.5200226 -0.139719E-06 0.845E-04 0.75 11.2 T 7 -143.5200226 0.475612E-08 0.741E-04 0.75 12.7 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.063 sec * total energy : -141.8328270 Eh change -0.1113013E-03 Eh gradient norm : 0.0034147 Eh/α predicted -0.7630316E-04 ( -31.44%) displ. norm : 0.3483895 α lambda -0.1611339E-03 maximum displ.: 0.1703714 α in ANC's #5, #4, #8, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -143.5213807 -0.143521E+03 0.333E-02 0.75 0.0 T 2 -143.5213771 0.358325E-05 0.408E-02 0.75 1.0 T 3 -143.5213825 -0.538775E-05 0.180E-02 0.75 1.0 T 4 -143.5213826 -0.377520E-07 0.972E-03 0.75 1.0 T 5 -143.5213831 -0.531659E-06 0.249E-03 0.75 3.8 T 6 -143.5213831 -0.507523E-07 0.844E-04 0.75 11.2 T 7 -143.5213831 -0.167844E-08 0.780E-04 0.75 12.1 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.063 sec * total energy : -141.8329640 Eh change -0.1370188E-03 Eh gradient norm : 0.0037896 Eh/α predicted -0.9034853E-04 ( -34.06%) displ. norm : 0.4497893 α lambda -0.2263570E-03 maximum displ.: 0.2250696 α in ANC's #5, #4, #1, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -143.5235346 -0.143524E+03 0.439E-02 0.75 0.0 T 2 -143.5235261 0.842123E-05 0.588E-02 0.75 1.0 T 3 -143.5235382 -0.120481E-04 0.213E-02 0.75 1.0 T 4 -143.5235378 0.399460E-06 0.170E-02 0.75 1.0 T 5 -143.5235389 -0.114622E-05 0.192E-03 0.75 4.9 T 6 -143.5235390 -0.530486E-07 0.120E-03 0.75 7.9 T 7 -143.5235390 -0.797490E-08 0.901E-04 0.75 10.5 T 8 -143.5235390 -0.710614E-08 0.418E-04 0.75 22.6 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.063 sec * total energy : -141.8331523 Eh change -0.1882938E-03 Eh gradient norm : 0.0050647 Eh/α predicted -0.1360803E-03 ( -27.73%) displ. norm : 0.4957836 α lambda -0.2366973E-03 maximum displ.: 0.2530967 α in ANC's #5, #4, #1, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -143.5243025 -0.143524E+03 0.509E-02 0.75 0.0 T 2 -143.5242878 0.147687E-04 0.733E-02 0.76 1.0 T 3 -143.5243080 -0.202481E-04 0.230E-02 0.75 1.0 T 4 -143.5243068 0.119238E-05 0.231E-02 0.76 1.0 T 5 -143.5243089 -0.206496E-05 0.165E-03 0.76 5.7 T 6 -143.5243089 -0.569676E-07 0.139E-03 0.76 6.8 T 7 -143.5243090 -0.236379E-07 0.111E-03 0.76 8.5 T 8 -143.5243090 -0.127576E-07 0.577E-04 0.76 16.4 T 9 -143.5243090 -0.381164E-08 0.557E-04 0.76 17.0 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.063 sec * total energy : -141.8333493 Eh change -0.1970656E-03 Eh gradient norm : 0.0053487 Eh/α predicted -0.1474394E-03 ( -25.18%) displ. norm : 0.5081974 α lambda -0.2453499E-03 maximum displ.: 0.2672458 α in ANC's #4, #5, #1, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -143.5251966 -0.143525E+03 0.500E-02 0.76 0.0 T 2 -143.5251791 0.174417E-04 0.735E-02 0.77 1.0 T 3 -143.5252028 -0.236441E-04 0.227E-02 0.76 1.0 T 4 -143.5252015 0.126981E-05 0.217E-02 0.76 1.0 T 5 -143.5252037 -0.221743E-05 0.179E-03 0.77 5.3 T 6 -143.5252038 -0.874244E-07 0.133E-03 0.77 7.1 T 7 -143.5252038 -0.191831E-07 0.127E-03 0.77 7.4 T 8 -143.5252038 -0.162655E-07 0.581E-04 0.77 16.3 T 9 -143.5252039 -0.347873E-08 0.532E-04 0.77 17.8 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.063 sec * total energy : -141.8335498 Eh change -0.2004632E-03 Eh gradient norm : 0.0041847 Eh/α predicted -0.1543580E-03 ( -23.00%) displ. norm : 0.6132253 α lambda -0.2541553E-03 maximum displ.: 0.3212446 α in ANC's #5, #4, #1, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -143.5216399 -0.143522E+03 0.616E-02 0.78 0.0 T 2 -143.5216127 0.272475E-04 0.911E-02 0.79 1.0 T 3 -143.5216504 -0.376998E-04 0.283E-02 0.78 1.0 T 4 -143.5216479 0.248810E-05 0.269E-02 0.78 1.0 T 5 -143.5216517 -0.384470E-05 0.297E-03 0.78 3.2 T 6 -143.5216519 -0.198239E-06 0.182E-03 0.78 5.2 T 7 -143.5216520 -0.269215E-07 0.173E-03 0.78 5.5 T 8 -143.5216520 -0.325118E-07 0.760E-04 0.78 12.4 T 9 -143.5216520 -0.786400E-08 0.719E-04 0.78 13.2 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.063 sec * total energy : -141.8337373 Eh change -0.1874831E-03 Eh gradient norm : 0.0041153 Eh/α predicted -0.1748660E-03 ( -6.73%) displ. norm : 0.4883862 α lambda -0.2644077E-03 maximum displ.: 0.2677383 α in ANC's #4, #5, #1, ... * RMSD in coord.: 0.5250735 α energy gain -0.1767880E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9782973079998883E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010042 0.010062 0.010128 0.010211 0.010344 0.010475 0.010539 0.010790 0.010911 0.010958 0.011098 Highest eigenvalues 1.414568 1.416419 1.439917 1.492366 1.501088 1.513165 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -143.5228318 -0.143523E+03 0.394E-02 0.79 0.0 T 2 -143.5228232 0.861653E-05 0.491E-02 0.79 1.0 T 3 -143.5228357 -0.125055E-04 0.221E-02 0.79 1.0 T 4 -143.5228348 0.843017E-06 0.108E-02 0.79 1.0 T 5 -143.5228369 -0.205549E-05 0.303E-03 0.79 3.1 T 6 -143.5228371 -0.180836E-06 0.140E-03 0.79 6.7 T 7 -143.5228371 -0.492119E-08 0.883E-04 0.79 10.7 T 8 -143.5228371 -0.124781E-07 0.502E-04 0.79 18.8 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.063 sec * total energy : -141.8339250 Eh change -0.1877493E-03 Eh gradient norm : 0.0039249 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0633926 α lambda -0.7664620E-04 maximum displ.: 0.0201308 α in ANC's #5, #24, #4, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -143.5237128 -0.143524E+03 0.155E-02 0.79 0.0 T 2 -143.5237108 0.193158E-05 0.271E-02 0.78 1.0 T 3 -143.5237138 -0.297067E-05 0.464E-03 0.79 2.0 T 4 -143.5237136 0.154887E-06 0.632E-03 0.79 1.5 T 5 -143.5237138 -0.204760E-06 0.951E-04 0.79 9.9 T 6 -143.5237139 -0.216024E-07 0.524E-04 0.79 18.0 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.063 sec * total energy : -141.8339897 Eh change -0.6467734E-04 Eh gradient norm : 0.0019006 Eh/α predicted -0.3850415E-04 ( -40.47%) displ. norm : 0.3282414 α lambda -0.1774174E-03 maximum displ.: 0.1137074 α in ANC's #5, #4, #3, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -143.5248084 -0.143525E+03 0.671E-02 0.76 0.0 T 2 -143.5247658 0.425091E-04 0.115E-01 0.74 1.0 T 3 -143.5248275 -0.616409E-04 0.215E-02 0.75 1.0 T 4 -143.5248255 0.197620E-05 0.263E-02 0.75 1.0 T 5 -143.5248286 -0.312262E-05 0.497E-03 0.75 1.9 T 6 -143.5248291 -0.426728E-06 0.201E-03 0.75 4.7 T 7 -143.5248291 -0.317604E-07 0.248E-03 0.75 3.8 T 8 -143.5248291 -0.557620E-07 0.120E-03 0.75 7.9 T 9 -143.5248292 -0.364234E-07 0.946E-04 0.75 10.0 T 10 -143.5248292 -0.202004E-07 0.830E-04 0.75 11.4 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.063 sec * total energy : -141.8341026 Eh change -0.1128442E-03 Eh gradient norm : 0.0054703 Eh/α predicted -0.9295849E-04 ( -17.62%) displ. norm : 0.1276021 α lambda -0.1046428E-03 maximum displ.: 0.0455001 α in ANC's #5, #3, #4, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -143.5241113 -0.143524E+03 0.225E-02 0.78 0.0 T 2 -143.5241096 0.176082E-05 0.343E-02 0.78 1.0 T 3 -143.5241169 -0.736435E-05 0.937E-03 0.78 1.0 T 4 -143.5241167 0.274931E-06 0.665E-03 0.78 1.4 T 5 -143.5241170 -0.376356E-06 0.550E-03 0.78 1.7 T 6 -143.5241174 -0.316733E-06 0.761E-04 0.78 12.4 T 7 -143.5241174 -0.146679E-08 0.615E-04 0.78 15.4 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.063 sec * total energy : -141.8341283 Eh change -0.2577923E-04 Eh gradient norm : 0.0051442 Eh/α predicted -0.5317866E-04 ( 106.28%) displ. norm : 0.0614418 α lambda -0.9471802E-04 maximum displ.: 0.0243779 α in ANC's #5, #3, #4, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -143.5237602 -0.143524E+03 0.110E-02 0.78 0.0 T 2 -143.5237598 0.424592E-06 0.176E-02 0.78 1.0 T 3 -143.5237614 -0.155886E-05 0.435E-03 0.78 2.2 T 4 -143.5237613 0.333706E-07 0.414E-03 0.78 2.3 T 5 -143.5237614 -0.609585E-07 0.231E-03 0.78 4.1 T 6 -143.5237614 -0.529242E-07 0.364E-04 0.78 26.0 T 7 -143.5237614 -0.621384E-09 0.404E-04 0.78 23.4 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.063 sec * total energy : -141.8342009 Eh change -0.7258245E-04 Eh gradient norm : 0.0024076 Eh/α predicted -0.4753944E-04 ( -34.50%) displ. norm : 0.1975785 α lambda -0.1120487E-03 maximum displ.: 0.0846543 α in ANC's #5, #3, #4, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -143.5229551 -0.143523E+03 0.194E-02 0.77 0.0 T 2 -143.5229530 0.208489E-05 0.256E-02 0.77 1.0 T 3 -143.5229569 -0.384910E-05 0.930E-03 0.77 1.0 T 4 -143.5229564 0.510346E-06 0.103E-02 0.77 1.0 T 5 -143.5229571 -0.684800E-06 0.125E-03 0.77 7.6 T 6 -143.5229571 -0.320855E-07 0.846E-04 0.77 11.2 T 7 -143.5229571 -0.921341E-08 0.772E-04 0.77 12.2 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.063 sec * total energy : -141.8342824 Eh change -0.8152364E-04 Eh gradient norm : 0.0022415 Eh/α predicted -0.5821157E-04 ( -28.60%) displ. norm : 0.2750157 α lambda -0.9285013E-04 maximum displ.: 0.1187172 α in ANC's #5, #3, #4, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -143.5223816 -0.143522E+03 0.239E-02 0.77 0.0 T 2 -143.5223788 0.279459E-05 0.277E-02 0.78 1.0 T 3 -143.5223828 -0.401580E-05 0.136E-02 0.77 1.0 T 4 -143.5223823 0.505177E-06 0.109E-02 0.77 1.0 T 5 -143.5223833 -0.105119E-05 0.101E-03 0.78 9.3 T 6 -143.5223833 -0.489419E-08 0.121E-03 0.78 7.8 T 7 -143.5223833 -0.214196E-07 0.709E-04 0.78 13.3 T 8 -143.5223834 -0.933679E-08 0.503E-04 0.78 18.8 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.063 sec * total energy : -141.8343606 Eh change -0.7817902E-04 Eh gradient norm : 0.0039631 Eh/α predicted -0.4995947E-04 ( -36.10%) displ. norm : 0.4103983 α lambda -0.1347458E-03 maximum displ.: 0.1791264 α in ANC's #5, #3, #4, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -143.5220726 -0.143522E+03 0.377E-02 0.78 0.0 T 2 -143.5220640 0.859235E-05 0.484E-02 0.79 1.0 T 3 -143.5220753 -0.113683E-04 0.199E-02 0.78 1.0 T 4 -143.5220747 0.621463E-06 0.143E-02 0.78 1.0 T 5 -143.5220763 -0.162215E-05 0.143E-03 0.78 6.6 T 6 -143.5220764 -0.313105E-08 0.172E-03 0.78 5.5 T 7 -143.5220764 -0.339328E-07 0.816E-04 0.78 11.6 T 8 -143.5220764 -0.121927E-07 0.618E-04 0.78 15.3 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.063 sec * total energy : -141.8344767 Eh change -0.1160694E-03 Eh gradient norm : 0.0043003 Eh/α predicted -0.7872059E-04 ( -32.18%) displ. norm : 0.5057279 α lambda -0.1652487E-03 maximum displ.: 0.2256834 α in ANC's #5, #3, #4, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -143.5222607 -0.143522E+03 0.492E-02 0.79 0.0 T 2 -143.5222445 0.162344E-04 0.676E-02 0.80 1.0 T 3 -143.5222654 -0.209442E-04 0.243E-02 0.79 1.0 T 4 -143.5222654 0.463320E-07 0.157E-02 0.79 1.0 T 5 -143.5222667 -0.138164E-05 0.176E-03 0.79 5.4 T 6 -143.5222668 -0.131083E-07 0.192E-03 0.79 4.9 T 7 -143.5222668 -0.465687E-07 0.990E-04 0.79 9.5 T 8 -143.5222668 -0.133284E-07 0.613E-04 0.79 15.4 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.063 sec * total energy : -141.8346141 Eh change -0.1373697E-03 Eh gradient norm : 0.0033252 Eh/α predicted -0.1037600E-03 ( -24.47%) displ. norm : 0.4992740 α lambda -0.1524370E-03 maximum displ.: 0.2294487 α in ANC's #5, #3, #4, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -143.5230913 -0.143523E+03 0.499E-02 0.80 0.0 T 2 -143.5230740 0.173425E-04 0.708E-02 0.80 1.0 T 3 -143.5230963 -0.223466E-04 0.238E-02 0.80 1.0 T 4 -143.5230964 -0.107595E-06 0.152E-02 0.80 1.0 T 5 -143.5230975 -0.105975E-05 0.194E-03 0.80 4.9 T 6 -143.5230975 -0.410327E-07 0.165E-03 0.80 5.7 T 7 -143.5230976 -0.316942E-07 0.946E-04 0.80 10.0 T 8 -143.5230976 -0.876170E-08 0.457E-04 0.80 20.7 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.063 sec * total energy : -141.8347382 Eh change -0.1241520E-03 Eh gradient norm : 0.0023819 Eh/α predicted -0.9521822E-04 ( -23.31%) displ. norm : 0.4652916 α lambda -0.1356230E-03 maximum displ.: 0.2197405 α in ANC's #5, #3, #4, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -143.5242368 -0.143524E+03 0.452E-02 0.80 0.0 T 2 -143.5242247 0.120992E-04 0.618E-02 0.81 1.0 T 3 -143.5242404 -0.157049E-04 0.227E-02 0.80 1.0 T 4 -143.5242406 -0.230522E-06 0.130E-02 0.80 1.0 T 5 -143.5242415 -0.853140E-06 0.243E-03 0.80 3.9 T 6 -143.5242415 -0.712623E-07 0.131E-03 0.80 7.2 T 7 -143.5242415 -0.182150E-07 0.101E-03 0.80 9.4 T 8 -143.5242416 -0.915301E-08 0.455E-04 0.80 20.8 T 9 -143.5242416 -0.458934E-08 0.398E-04 0.80 23.8 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.063 sec * total energy : -141.8348504 Eh change -0.1121391E-03 Eh gradient norm : 0.0025441 Eh/α predicted -0.8249523E-04 ( -26.43%) displ. norm : 0.4712070 α lambda -0.1394317E-03 maximum displ.: 0.2260481 α in ANC's #5, #3, #4, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -143.5251111 -0.143525E+03 0.427E-02 0.80 0.0 T 2 -143.5251037 0.744147E-05 0.529E-02 0.81 1.0 T 3 -143.5251133 -0.964098E-05 0.243E-02 0.80 1.0 T 4 -143.5251139 -0.589302E-06 0.118E-02 0.80 1.0 T 5 -143.5251147 -0.744773E-06 0.262E-03 0.80 3.6 T 6 -143.5251148 -0.788735E-07 0.126E-03 0.80 7.5 T 7 -143.5251148 -0.164866E-07 0.115E-03 0.80 8.2 T 8 -143.5251148 -0.166318E-07 0.586E-04 0.80 16.1 T 9 -143.5251148 -0.899107E-08 0.529E-04 0.80 17.8 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.063 sec * total energy : -141.8349667 Eh change -0.1163696E-03 Eh gradient norm : 0.0030972 Eh/α predicted -0.8519535E-04 ( -26.79%) displ. norm : 0.4933303 α lambda -0.1477126E-03 maximum displ.: 0.2377199 α in ANC's #5, #3, #2, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -143.5250966 -0.143525E+03 0.417E-02 0.80 0.0 T 2 -143.5250928 0.383550E-05 0.439E-02 0.81 1.0 T 3 -143.5250972 -0.440360E-05 0.286E-02 0.80 1.0 T 4 -143.5250984 -0.124141E-05 0.102E-02 0.80 1.0 T 5 -143.5250993 -0.821770E-06 0.251E-03 0.80 3.8 T 6 -143.5250993 -0.670874E-07 0.115E-03 0.80 8.2 T 7 -143.5250993 -0.106595E-07 0.125E-03 0.80 7.5 T 8 -143.5250994 -0.240766E-07 0.633E-04 0.80 14.9 T 9 -143.5250994 -0.906800E-08 0.569E-04 0.80 16.6 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.063 sec * total energy : -141.8350916 Eh change -0.1248482E-03 Eh gradient norm : 0.0030841 Eh/α predicted -0.9183181E-04 ( -26.45%) displ. norm : 0.5073524 α lambda -0.1511689E-03 maximum displ.: 0.2437704 α in ANC's #5, #3, #2, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -143.5245394 -0.143525E+03 0.422E-02 0.80 0.0 T 2 -143.5245361 0.337994E-05 0.400E-02 0.81 1.0 T 3 -143.5245387 -0.267082E-05 0.327E-02 0.80 1.0 T 4 -143.5245400 -0.127584E-05 0.111E-02 0.80 1.0 T 5 -143.5245419 -0.190078E-05 0.219E-03 0.81 4.3 T 6 -143.5245420 -0.495704E-07 0.106E-03 0.81 8.9 T 7 -143.5245420 -0.519736E-08 0.101E-03 0.81 9.4 T 8 -143.5245420 -0.158046E-07 0.497E-04 0.81 19.0 T 9 -143.5245420 -0.424728E-08 0.408E-04 0.81 23.1 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.063 sec * total energy : -141.8352136 Eh change -0.1219826E-03 Eh gradient norm : 0.0025639 Eh/α predicted -0.9504113E-04 ( -22.09%) displ. norm : 0.4451257 α lambda -0.1140376E-03 maximum displ.: 0.2131739 α in ANC's #5, #3, #2, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -143.5239613 -0.143524E+03 0.381E-02 0.81 0.0 T 2 -143.5239575 0.376153E-05 0.358E-02 0.81 1.0 T 3 -143.5239606 -0.305804E-05 0.288E-02 0.81 1.0 T 4 -143.5239614 -0.831623E-06 0.118E-02 0.81 1.0 T 5 -143.5239636 -0.213162E-05 0.206E-03 0.81 4.6 T 6 -143.5239636 -0.297741E-07 0.114E-03 0.81 8.3 T 7 -143.5239636 -0.103763E-07 0.484E-04 0.81 19.5 T 8 -143.5239636 -0.357684E-08 0.260E-04 0.81 36.3 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.063 sec * total energy : -141.8353004 Eh change -0.8683305E-04 Eh gradient norm : 0.0020060 Eh/α predicted -0.6831881E-04 ( -21.32%) displ. norm : 0.3327364 α lambda -0.7068366E-04 maximum displ.: 0.1579945 α in ANC's #5, #3, #2, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -143.5240247 -0.143524E+03 0.299E-02 0.81 0.0 T 2 -143.5240217 0.293929E-05 0.296E-02 0.81 1.0 T 3 -143.5240248 -0.302282E-05 0.210E-02 0.81 1.0 T 4 -143.5240250 -0.211900E-06 0.999E-03 0.81 1.0 T 5 -143.5240263 -0.130369E-05 0.208E-03 0.81 4.5 T 6 -143.5240263 -0.445567E-07 0.837E-04 0.81 11.3 T 7 -143.5240263 -0.673859E-08 0.393E-04 0.81 24.1 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.063 sec * total energy : -141.8353537 Eh change -0.5330566E-04 Eh gradient norm : 0.0016002 Eh/α predicted -0.3925495E-04 ( -26.36%) displ. norm : 0.3866541 α lambda -0.5236702E-04 maximum displ.: 0.1809744 α in ANC's #5, #3, #2, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -143.5242056 -0.143524E+03 0.359E-02 0.82 0.0 T 2 -143.5242020 0.358603E-05 0.352E-02 0.82 1.0 T 3 -143.5242057 -0.368313E-05 0.259E-02 0.82 1.0 T 4 -143.5242061 -0.376208E-06 0.111E-02 0.82 1.0 T 5 -143.5242078 -0.174014E-05 0.279E-03 0.82 3.4 T 6 -143.5242079 -0.109991E-06 0.118E-03 0.82 8.0 T 7 -143.5242079 -0.986785E-08 0.718E-04 0.82 13.2 T 8 -143.5242079 -0.127647E-07 0.490E-04 0.82 19.3 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.063 sec * total energy : -141.8354084 Eh change -0.5473516E-04 Eh gradient norm : 0.0017691 Eh/α predicted -0.2792518E-04 ( -48.98%) displ. norm : 0.2351231 α lambda -0.3896321E-04 maximum displ.: 0.1020167 α in ANC's #5, #2, #3, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -143.5246689 -0.143525E+03 0.239E-02 0.82 0.0 T 2 -143.5246671 0.178556E-05 0.281E-02 0.82 1.0 T 3 -143.5246695 -0.237394E-05 0.149E-02 0.82 1.0 T 4 -143.5246693 0.223479E-06 0.623E-03 0.82 1.5 T 5 -143.5246699 -0.614859E-06 0.203E-03 0.82 4.7 T 6 -143.5246699 -0.393093E-07 0.735E-04 0.82 12.9 T 7 -143.5246699 -0.300514E-08 0.527E-04 0.82 17.9 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.063 sec * total energy : -141.8354556 Eh change -0.4721623E-04 Eh gradient norm : 0.0018536 Eh/α predicted -0.1996191E-04 ( -57.72%) displ. norm : 0.3313599 α lambda -0.5413744E-04 maximum displ.: 0.1400151 α in ANC's #2, #5, #3, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -143.5241541 -0.143524E+03 0.379E-02 0.82 0.0 T 2 -143.5241483 0.585272E-05 0.505E-02 0.82 1.0 T 3 -143.5241561 -0.777525E-05 0.202E-02 0.82 1.0 T 4 -143.5241559 0.199279E-06 0.128E-02 0.82 1.0 T 5 -143.5241567 -0.800024E-06 0.233E-03 0.82 4.1 T 6 -143.5241567 -0.643325E-07 0.109E-03 0.82 8.6 T 7 -143.5241567 -0.499421E-08 0.651E-04 0.82 14.5 T 8 -143.5241567 -0.420025E-08 0.357E-04 0.82 26.4 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.063 sec * total energy : -141.8355108 Eh change -0.5514221E-04 Eh gradient norm : 0.0018850 Eh/α predicted -0.2839282E-04 ( -48.51%) displ. norm : 0.2104160 α lambda -0.2836405E-04 maximum displ.: 0.0808789 α in ANC's #12, #6, #2, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -143.5255974 -0.143526E+03 0.269E-02 0.82 0.0 T 2 -143.5255935 0.385700E-05 0.405E-02 0.82 1.0 T 3 -143.5255988 -0.532116E-05 0.126E-02 0.82 1.0 T 4 -143.5255986 0.285199E-06 0.104E-02 0.82 1.0 T 5 -143.5255991 -0.496932E-06 0.200E-03 0.82 4.7 T 6 -143.5255991 -0.425559E-07 0.101E-03 0.82 9.3 T 7 -143.5255991 -0.650346E-08 0.836E-04 0.82 11.3 T 8 -143.5255991 -0.110435E-07 0.557E-04 0.82 17.0 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.063 sec * total energy : -141.8355355 Eh change -0.2470888E-04 Eh gradient norm : 0.0016446 Eh/α predicted -0.1446186E-04 ( -41.47%) displ. norm : 0.2360610 α lambda -0.2173420E-04 maximum displ.: 0.1112053 α in ANC's #2, #5, #3, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -143.5236069 -0.143524E+03 0.285E-02 0.82 0.0 T 2 -143.5236031 0.376765E-05 0.397E-02 0.82 1.0 T 3 -143.5236082 -0.504269E-05 0.142E-02 0.82 1.0 T 4 -143.5236079 0.276043E-06 0.126E-02 0.82 1.0 T 5 -143.5236085 -0.611153E-06 0.127E-03 0.82 7.4 T 6 -143.5236085 -0.306910E-07 0.944E-04 0.82 10.0 T 7 -143.5236085 -0.721403E-08 0.754E-04 0.82 12.5 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.063 sec * total energy : -141.8355535 Eh change -0.1795819E-04 Eh gradient norm : 0.0013664 Eh/α predicted -0.1113651E-04 ( -37.99%) displ. norm : 0.0924139 α lambda -0.1468763E-04 maximum displ.: 0.0380703 α in ANC's #2, #6, #20, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -143.5243709 -0.143524E+03 0.101E-02 0.82 0.0 T 2 -143.5243708 0.637552E-07 0.859E-03 0.82 1.1 T 3 -143.5243709 -0.608438E-07 0.809E-03 0.82 1.2 T 4 -143.5243710 -0.152754E-06 0.273E-03 0.82 3.5 T 5 -143.5243711 -0.105237E-06 0.141E-03 0.82 6.7 T 6 -143.5243711 -0.151483E-07 0.740E-04 0.82 12.8 T 7 -143.5243711 -0.981845E-08 0.695E-04 0.82 13.6 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.063 sec * total energy : -141.8355700 Eh change -0.1654469E-04 Eh gradient norm : 0.0010683 Eh/α predicted -0.7375366E-05 ( -55.42%) displ. norm : 0.2151039 α lambda -0.2269806E-04 maximum displ.: 0.0941236 α in ANC's #2, #3, #6, ... * RMSD in coord.: 0.5657850 α energy gain -0.1832710E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0023206374226858E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010070 0.010089 0.010199 0.010283 0.010330 0.010497 0.010563 0.010861 0.010919 0.011061 0.011179 Highest eigenvalues 1.416184 1.417858 1.451459 1.488131 1.502729 1.516474 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -143.5241898 -0.143524E+03 0.235E-02 0.82 0.0 T 2 -143.5241883 0.145995E-05 0.238E-02 0.82 1.0 T 3 -143.5241900 -0.169158E-05 0.165E-02 0.82 1.0 T 4 -143.5241902 -0.187428E-06 0.847E-03 0.82 1.1 T 5 -143.5241908 -0.651749E-06 0.202E-03 0.82 4.7 T 6 -143.5241909 -0.288450E-07 0.104E-03 0.82 9.0 T 7 -143.5241909 -0.743506E-08 0.742E-04 0.82 12.7 T 8 -143.5241909 -0.121537E-07 0.441E-04 0.82 21.4 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.063 sec * total energy : -141.8355875 Eh change -0.1746484E-04 Eh gradient norm : 0.0015455 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0308776 α lambda -0.1110986E-04 maximum displ.: 0.0097632 α in ANC's #14, #5, #23, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -143.5247018 -0.143525E+03 0.117E-02 0.82 0.0 T 2 -143.5247011 0.693294E-06 0.172E-02 0.82 1.0 T 3 -143.5247024 -0.135172E-05 0.548E-03 0.82 1.7 T 4 -143.5247023 0.100365E-06 0.503E-03 0.82 1.9 T 5 -143.5247025 -0.160269E-06 0.134E-03 0.82 7.0 T 6 -143.5247025 -0.155808E-07 0.633E-04 0.82 14.9 T 7 -143.5247025 -0.265396E-08 0.445E-04 0.82 21.2 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.063 sec * total energy : -141.8355936 Eh change -0.6109443E-05 Eh gradient norm : 0.0010264 Eh/α predicted -0.5572998E-05 ( -8.78%) displ. norm : 0.0451161 α lambda -0.1128424E-04 maximum displ.: 0.0157916 α in ANC's #5, #15, #1, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -143.5251055 -0.143525E+03 0.112E-02 0.81 0.0 T 2 -143.5251044 0.111492E-05 0.178E-02 0.81 1.0 T 3 -143.5251063 -0.187928E-05 0.449E-03 0.81 2.1 T 4 -143.5251062 0.291861E-07 0.306E-03 0.81 3.1 T 5 -143.5251063 -0.720103E-07 0.174E-03 0.81 5.4 T 6 -143.5251064 -0.310077E-07 0.591E-04 0.81 16.0 T 7 -143.5251064 -0.187120E-08 0.497E-04 0.81 19.0 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.063 sec * total energy : -141.8355941 Eh change -0.5650554E-06 Eh gradient norm : 0.0016996 Eh/α predicted -0.5647594E-05 ( 899.48%) displ. norm : 0.0371780 α lambda -0.1533761E-04 maximum displ.: 0.0142745 α in ANC's #5, #1, #14, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -143.5249105 -0.143525E+03 0.150E-02 0.82 0.0 T 2 -143.5249098 0.708502E-06 0.147E-02 0.82 1.0 T 3 -143.5249115 -0.169928E-05 0.971E-03 0.82 1.0 T 4 -143.5249116 -0.100727E-06 0.386E-03 0.82 2.4 T 5 -143.5249119 -0.293807E-06 0.224E-03 0.82 4.2 T 6 -143.5249119 -0.793607E-07 0.693E-04 0.82 13.6 T 7 -143.5249119 -0.584635E-09 0.430E-04 0.82 22.0 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.063 sec * total energy : -141.8356041 Eh change -0.9997327E-05 Eh gradient norm : 0.0011564 Eh/α predicted -0.7674627E-05 ( -23.23%) displ. norm : 0.0248212 α lambda -0.5064512E-05 maximum displ.: 0.0090893 α in ANC's #5, #6, #1, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -143.5245994 -0.143525E+03 0.591E-03 0.82 0.0 T 2 -143.5245992 0.171396E-06 0.719E-03 0.82 1.3 T 3 -143.5245995 -0.307593E-06 0.369E-03 0.82 2.6 T 4 -143.5245995 0.557369E-07 0.190E-03 0.82 5.0 T 5 -143.5245996 -0.755483E-07 0.767E-04 0.82 12.3 T 6 -143.5245996 -0.148511E-07 0.269E-04 0.82 35.1 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.063 sec * total energy : -141.8356093 Eh change -0.5118690E-05 Eh gradient norm : 0.0004668 Eh/α predicted -0.2534326E-05 ( -50.49%) displ. norm : 0.0640445 α lambda -0.5310933E-05 maximum displ.: 0.0259046 α in ANC's #5, #1, #6, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -143.5245657 -0.143525E+03 0.850E-03 0.82 0.0 T 2 -143.5245655 0.197030E-06 0.941E-03 0.82 1.0 T 3 -143.5245658 -0.291700E-06 0.523E-03 0.82 1.8 T 4 -143.5245657 0.294172E-07 0.384E-03 0.82 2.5 T 5 -143.5245658 -0.819475E-07 0.900E-04 0.82 10.5 T 6 -143.5245658 -0.610189E-08 0.223E-04 0.82 42.4 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.063 sec * total energy : -141.8356157 Eh change -0.6392246E-05 Eh gradient norm : 0.0005660 Eh/α predicted -0.2661025E-05 ( -58.37%) displ. norm : 0.1410726 α lambda -0.8730393E-05 maximum displ.: 0.0561734 α in ANC's #5, #1, #6, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -143.5245956 -0.143525E+03 0.177E-02 0.82 0.0 T 2 -143.5245950 0.596295E-06 0.185E-02 0.81 1.0 T 3 -143.5245957 -0.774109E-06 0.109E-02 0.82 1.0 T 4 -143.5245957 0.295214E-07 0.777E-03 0.82 1.2 T 5 -143.5245960 -0.254354E-06 0.112E-03 0.82 8.5 T 6 -143.5245960 -0.133041E-07 0.383E-04 0.82 24.7 T 7 -143.5245960 -0.104347E-08 0.281E-04 0.82 33.6 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.063 sec * total energy : -141.8356249 Eh change -0.9268144E-05 Eh gradient norm : 0.0007503 Eh/α predicted -0.4404185E-05 ( -52.48%) displ. norm : 0.1175212 α lambda -0.5279909E-05 maximum displ.: 0.0496887 α in ANC's #6, #1, #5, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -143.5246420 -0.143525E+03 0.140E-02 0.81 0.0 T 2 -143.5246419 0.108935E-06 0.119E-02 0.81 1.0 T 3 -143.5246420 -0.966339E-07 0.974E-03 0.81 1.0 T 4 -143.5246422 -0.169506E-06 0.317E-03 0.81 3.0 T 5 -143.5246423 -0.477660E-07 0.868E-04 0.81 10.9 T 6 -143.5246423 -0.629785E-08 0.419E-04 0.81 22.5 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.063 sec * total energy : -141.8356304 Eh change -0.5469845E-05 Eh gradient norm : 0.0005462 Eh/α predicted -0.2658048E-05 ( -51.41%) displ. norm : 0.0756509 α lambda -0.3059962E-05 maximum displ.: 0.0379203 α in ANC's #6, #1, #5, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -143.5248001 -0.143525E+03 0.871E-03 0.81 0.0 T 2 -143.5248001 -0.115838E-07 0.583E-03 0.81 1.6 T 3 -143.5248000 0.158330E-06 0.737E-03 0.81 1.3 T 4 -143.5248002 -0.191779E-06 0.143E-03 0.81 6.6 T 5 -143.5248002 -0.188739E-07 0.474E-04 0.81 19.9 T 6 -143.5248002 -0.215005E-08 0.272E-04 0.81 34.7 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.063 sec * total energy : -141.8356338 Eh change -0.3400540E-05 Eh gradient norm : 0.0002502 Eh/α predicted -0.1535235E-05 ( -54.85%) displ. norm : 0.0532063 α lambda -0.2442843E-05 maximum displ.: 0.0314838 α in ANC's #6, #1, #8, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 51 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0195753 Eh -12.2837 kcal/mol total RMSD : 1.0002218 a0 0.5293 Å total power (kW/mol): -1.0077440 (step) -4.8733 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 10.546 sec optimizer setup ... 0 min, 0.001 sec ( 0.011%) model hessian ... 0 min, 0.839 sec ( 7.956%) ANC generation ... 0 min, 0.039 sec ( 0.368%) coordinate transformation ... 0 min, 0.004 sec ( 0.042%) single point calculation ... 0 min, 9.519 sec ( 90.259%) optimization log ... 0 min, 0.029 sec ( 0.277%) hessian update ... 0 min, 0.006 sec ( 0.055%) rational function ... 0 min, 0.024 sec ( 0.226%) ================ final structure: ================ 112 xtb: 6.5.1 (b24c23e) N -2.69685177319111 -3.72469578640905 2.73618767874760 C -1.92239445372068 -4.67975139859385 1.96706595907512 C -2.33276910518362 -6.10118492774915 2.33677124341113 N -3.74605315586374 -6.10387214047639 2.67332508459108 C -4.56106147628540 -5.97984028759250 1.48211105965586 C -5.97624756489175 -5.56575381661206 1.86311200383610 N -5.95479148553060 -4.58886520491717 2.93427369549776 Mo -4.19556080911817 -4.33912280988235 3.96597731899105 N -3.12446211135159 -5.73176397488002 5.10658299525611 C -3.43056264425838 -7.11861601527635 4.85721682612832 C -4.09325882048197 -7.26249518880217 3.47699424177894 H -4.10498270248938 -7.55114239181513 5.62174530005149 H -2.51760597697067 -7.73702471362862 4.86247544844032 H -5.17832142508260 -7.28942517306012 3.59278296680283 H -3.77345663275404 -8.19942153288988 2.98963363796094 H -6.44659539118019 -5.16464195994284 0.95156731783273 H -6.55831679279632 -6.46434651687043 2.14223860265330 H -4.12708042646199 -5.19443556080914 0.85784381207262 H -4.57861127195040 -6.91833251296636 0.90003010208112 H -0.84126296634459 -4.59031648501547 2.15402516278185 H -2.06651811927141 -4.52372617540794 0.88214984699982 H -1.77696652928480 -6.40501927022167 3.22229276006184 H -2.10964596023566 -6.80565446307930 1.51843567325012 C -2.49277539657853 -2.34228666523888 2.28207882137470 C -1.03982286883121 -2.02282724003154 1.84389983796440 C 0.04184816934390 -2.13038099809597 2.91906951900431 C 1.40608593806510 -1.76092263094858 2.33231271416408 C 2.55308127265634 -1.99152322748061 3.30092021528991 Cl 2.87495071748496 -3.74474275902854 3.51133035814227 C -2.91813374834185 -1.37124556227098 3.39590902542186 C -2.97877849607849 0.09020926659302 2.95858903387819 C -3.94284847384536 0.26442991205504 1.79012067991187 C -3.55029408943213 -0.64241340885355 0.62919327208365 C -3.43540996366988 -2.09948378380466 1.07043784858114 C -7.31036064023748 -4.26224577928096 3.38688307124218 C -7.85791154470409 -5.39422898452976 4.31364525449773 C -7.01554406535004 -5.61215554667363 5.56656288594136 C -7.19013177605194 -6.99942537382331 6.18727793674139 C -8.59482754733473 -7.19650153577783 6.73440510553184 Cl -8.74693188457126 -8.80121650481932 7.52344385959586 C -7.35366820742535 -2.93729807478524 4.16787092366548 C -7.03995099562379 -1.73621928985338 3.28299062920051 C -8.02540876004474 -1.61850305059321 2.12726225254291 C -8.01381859521257 -2.91369988904678 1.32531076754516 C -8.34087943162303 -4.09201240888982 2.23861558917129 C -2.47651172031588 -5.43042901315301 6.37781775244824 C -3.56846128289424 -5.40528908082576 7.48525821931279 C -3.17652242343065 -4.85495864032237 8.85375454600419 C -4.36881090055246 -4.87756967479667 9.81141220723247 C -4.03047550409527 -4.31648130635150 11.18198408335430 Cl -2.84524821267802 -5.35697898232916 12.03877992555030 C -1.38311900991962 -6.45130320201169 6.77590253137677 C -0.12908201256524 -6.25411016424055 5.93245326562246 C 0.56922033471166 -4.94679013190058 6.32372874743548 C -0.43267423176544 -3.94359737869273 6.90267212330543 C -1.78868765584205 -4.05327520093352 6.21205418968505 H -0.76626411919256 -2.66073948115084 1.00128009741310 H -1.02826315726627 -0.99989167558981 1.46973489153259 H 0.08093469781977 -3.14024108613045 3.32851214427446 H -0.18034201154874 -1.45153106036049 3.74219147533245 H 1.58823197827205 -2.33654334571760 1.42199060019274 H 1.40818864298920 -0.70195624833751 2.06245893660896 H 2.32986806938075 -1.59753909803590 4.29168637023645 H 3.48256315820544 -1.56175479021967 2.92864852938387 H -3.91013243699408 -1.68536053641609 3.73050024905799 H -2.24746691844301 -1.48619152706632 4.24814103124302 H -1.98871139468920 0.45262178077276 2.67640183853899 H -3.31727945924547 0.69524293738251 3.80285966647667 H -3.94764670119813 1.30587474113317 1.45954664830635 H -4.95204720020249 0.01350400685995 2.11990395557249 H -2.60226747508858 -0.30530760776166 0.20505761808990 H -4.30060740808503 -0.57067524443852 -0.16312345304075 H -3.09816862724363 -2.69697156614410 0.21832881688373 H -4.42419121355557 -2.46920197808992 1.37040168920312 H -8.88312746060476 -5.14234972606881 4.58919354874123 H -7.89760902421552 -6.32403688394922 3.74001669906856 H -7.26468052209054 -4.85743061504310 6.31410462944313 H -5.95249725283502 -5.46829834290116 5.28730920875646 H -6.47433445041861 -7.11735858660588 7.00300464723749 H -6.98297360255497 -7.77361157270463 5.44490292527535 H -9.34421099538632 -7.17383705684228 5.94537197848690 H -8.83141396518126 -6.45436100077249 7.49599809651887 H -6.61941841537240 -2.98008372778530 4.97088718078727 H -8.34975241319765 -2.82307973953725 4.60180361179740 H -7.05399566123959 -0.82530295074967 3.88603529115026 H -6.02891098401174 -1.87217045648641 2.88968405862147 H -7.75885238301068 -0.77530211063593 1.48599414776583 H -9.03051237814362 -1.43882880194748 2.51761753545993 H -7.02497863612170 -3.04468802513092 0.88053875835788 H -8.74570193748515 -2.86580499730049 0.51465643349296 H -8.44398131366343 -5.01087007966789 1.65961318206842 H -9.31269116743241 -3.90329867503182 2.70138689549762 H -4.38764279125391 -4.80339343727589 7.08099224307994 H -3.93230007095345 -6.42821948821105 7.61578927057409 H -2.37386245124805 -5.45104118140592 9.29030716413183 H -2.82310237644392 -3.82798376187035 8.75592634670375 H -4.73486082575846 -5.90056144281508 9.91974914039056 H -5.17862996251726 -4.27138357414782 9.39828109559000 H -3.57170836739457 -3.33105285939760 11.10712633020327 H -4.90958258175401 -4.27217314311743 11.82412613718711 H -1.75552016922358 -7.47192831358375 6.69536079522794 H -1.12358615663844 -6.29995296864561 7.82291824097789 H -0.41479537626069 -6.21592742595527 4.87970786189300 H 0.55384258845402 -7.09759788513959 6.05952723040514 H 1.34850830058335 -5.14539216225148 7.06331401222582 H 1.05694365368083 -4.52218829230952 5.44614432960900 H -0.04736149015540 -2.92922284894672 6.77966801916358 H -0.54826973149866 -4.11367536626269 7.97379623302110 H -2.45276016966953 -3.27006363530410 6.57618273169473 H -1.66490455116350 -3.89022414449890 5.13731773173364 N -4.57429317517109 -3.27936432977507 5.32232438268933 H -4.67748955511916 -2.63864199298790 6.10458683888510 Bond Distances (Angstroems) --------------------------- N1-C2=1.4503 N1-Mo8=2.0337 N1-C24=1.4693 C2-N1=1.4503 C2-C3=1.5250 C2-H20=1.1008 C2-H21=1.1055 C3-C2=1.5250 C3-N4=1.4528 C3-H22=1.0888 C3-H23=1.1026 N4-C3=1.4528 N4-C5=1.4487 N4-Mo8=2.2332 N4-C11=1.4522 C5-N4=1.4487 C5-C6=1.5230 C5-H18=1.0931 C5-H19=1.1045 C6-C5=1.5230 C6-N7=1.4499 C6-H16=1.1014 C6-H17=1.1064 N7-C6=1.4499 N7-Mo8=2.0547 N7-C35=1.4660 Mo8-N1=2.0337 Mo8-N4=2.2332 Mo8-N7=2.0547 Mo8-N9=2.0947 Mo8-N111=1.7624 N9-Mo8=2.0947 N9-C10=1.4420 N9-C46=1.4583 C10-N9=1.4420 C10-C11=1.5378 C10-H12=1.1074 C10-H13=1.1027 C11-N4=1.4522 C11-C10=1.5378 C11-H14=1.0916 C11-H15=1.1035 H12-C10=1.1074 H13-C10=1.1027 H14-C11=1.0916 H15-C11=1.1035 H16-C6=1.1014 H17-C6=1.1064 H18-C5=1.0931 H19-C5=1.1045 H20-C2=1.1008 H21-C2=1.1055 H22-C3=1.0888 H23-C3=1.1026 C24-N1=1.4693 C24-C25=1.5508 C24-C30=1.5377 C24-C34=1.5542 C25-C24=1.5508 C25-C26=1.5289 C25-H57=1.0917 C25-H58=1.0893 C26-C25=1.5289 C26-C27=1.5303 C26-H59=1.0904 C26-H60=1.0898 C27-C26=1.5303 C27-C28=1.5189 C27-H61=1.0923 C27-H62=1.0928 C28-C27=1.5189 C28-Cl29=1.7949 C28-H63=1.0893 C28-H64=1.0896 Cl29-C28=1.7949 C30-C24=1.5377 C30-C31=1.5267 C30-H65=1.0930 C30-H66=1.0906 C31-C30=1.5267 C31-C32=1.5248 C31-H67=1.0914 C31-H68=1.0924 C32-C31=1.5248 C32-C33=1.5245 C32-H69=1.0927 C32-H70=1.0910 C33-C32=1.5245 C33-C34=1.5267 C33-H71=1.0919 C33-H72=1.0936 C34-C24=1.5542 C34-C33=1.5267 C34-H73=1.0940 C34-H74=1.0974 C35-N7=1.4660 C35-C36=1.5621 C35-C41=1.5386 C35-C45=1.5522 C36-C35=1.5621 C36-C37=1.5254 C36-H75=1.0911 C36-H76=1.0932 C37-C36=1.5254 C37-C38=1.5298 C37-H77=1.0911 C37-H78=1.1085 C38-C37=1.5298 C38-C39=1.5203 C38-H79=1.0916 C38-H80=1.0924 C39-C38=1.5203 C39-Cl40=1.7947 C39-H81=1.0884 C39-H82=1.0894 Cl40-C39=1.7947 C41-C35=1.5386 C41-C42=1.5245 C41-H83=1.0889 C41-H84=1.0925 C42-C41=1.5245 C42-C43=1.5234 C42-H85=1.0925 C42-H86=1.0933 C43-C42=1.5234 C43-C44=1.5234 C43-H87=1.0924 C43-H88=1.0931 C44-C43=1.5234 C44-C45=1.5263 C44-H89=1.0921 C44-H90=1.0932 C45-C35=1.5522 C45-C44=1.5263 C45-H91=1.0910 C45-H92=1.0928 C46-N9=1.4583 C46-C47=1.5554 C46-C52=1.5480 C46-C56=1.5483 C47-C46=1.5554 C47-C48=1.5262 C47-H93=1.0940 C47-H94=1.0935 C48-C47=1.5262 C48-C49=1.5294 C48-H95=1.0909 C48-H96=1.0905 C49-C48=1.5294 C49-C50=1.5191 C49-H97=1.0919 C49-H98=1.0927 C50-C49=1.5191 C50-Cl51=1.7949 C50-H99=1.0896 C50-H100=1.0896 Cl51-C50=1.7949 C52-C46=1.5480 C52-C53=1.5241 C52-H101=1.0894 C52-H102=1.0893 C53-C52=1.5241 C53-C54=1.5329 C53-H103=1.0915 C53-H104=1.0927 C54-C53=1.5329 C54-C55=1.5315 C54-H105=1.0926 C54-H106=1.0901 C55-C54=1.5315 C55-C56=1.5257 C55-H107=1.0920 C55-H108=1.0907 C56-C46=1.5483 C56-C55=1.5257 C56-H109=1.0895 C56-H110=1.0941 H57-C25=1.0917 H58-C25=1.0893 H59-C26=1.0904 H60-C26=1.0898 H61-C27=1.0923 H62-C27=1.0928 H63-C28=1.0893 H64-C28=1.0896 H65-C30=1.0930 H66-C30=1.0906 H67-C31=1.0914 H68-C31=1.0924 H69-C32=1.0927 H70-C32=1.0910 H71-C33=1.0919 H72-C33=1.0936 H73-C34=1.0940 H74-C34=1.0974 H75-C36=1.0911 H76-C36=1.0932 H77-C37=1.0911 H78-C37=1.1085 H79-C38=1.0916 H80-C38=1.0924 H81-C39=1.0884 H82-C39=1.0894 H83-C41=1.0889 H84-C41=1.0925 H85-C42=1.0925 H86-C42=1.0933 H87-C43=1.0924 H88-C43=1.0931 H89-C44=1.0921 H90-C44=1.0932 H91-C45=1.0910 H92-C45=1.0928 H93-C47=1.0940 H94-C47=1.0935 H95-C48=1.0909 H96-C48=1.0905 H97-C49=1.0919 H98-C49=1.0927 H99-C50=1.0896 H100-C50=1.0896 H101-C52=1.0894 H102-C52=1.0893 H103-C53=1.0915 H104-C53=1.0927 H105-C54=1.0926 H106-C54=1.0901 H107-C55=1.0920 H108-C55=1.0907 H109-C56=1.0895 H110-C56=1.0941 N111-Mo8=1.7624 N111-H112=1.0164 H112-N111=1.0164 C H Rav=1.0935 sigma=0.0049 Rmin=1.0884 Rmax=1.1085 66 C C Rav=1.5326 sigma=0.0117 Rmin=1.5189 Rmax=1.5621 33 N H Rav=1.0164 sigma=0.0000 Rmin=1.0164 Rmax=1.0164 1 N C Rav=1.4544 sigma=0.0082 Rmin=1.4420 Rmax=1.4693 9 Cl C Rav=1.7948 sigma=0.0001 Rmin=1.7947 Rmax=1.7949 3 Mo N Rav=2.0358 sigma=0.1533 Rmin=1.7624 Rmax=2.2332 5 selected bond angles (degree) -------------------- Mo8-N1-C2=121.01 C24-N1-C2=112.43 C24-N1-Mo8=124.99 C3-C2-N1=109.97 H20-C2-N1=112.39 H20-C2-C3=107.39 H21-C2-N1=110.97 H21-C2-C3=109.54 H21-C2-H20=106.45 N4-C3-C2=108.64 H22-C3-C2=108.66 H22-C3-N4=107.92 H23-C3-C2=111.17 H23-C3-N4=111.57 H23-C3-H22=108.79 C5-N4-C3=110.89 Mo8-N4-C3=109.17 Mo8-N4-C5=107.16 C11-N4-C3=111.24 C11-N4-C5=112.88 C11-N4-Mo8=105.19 C6-C5-N4=109.90 H18-C5-N4=107.92 H18-C5-C6=108.45 H19-C5-N4=111.69 H19-C5-C6=110.37 H19-C5-H18=108.41 N7-C6-C5=110.75 H16-C6-C5=106.79 H16-C6-N7=111.86 H17-C6-C5=109.34 H17-C6-N7=111.63 H17-C6-H16=106.25 Mo8-N7-C6=117.74 C35-N7-C6=111.38 C35-N7-Mo8=127.56 N4-Mo8-N1= 74.95 N7-Mo8-N1=111.35 N7-Mo8-N4= 77.62 N9-Mo8-N1= 98.82 N9-Mo8-N4= 71.75 N9-Mo8-N7=129.08 N111-Mo8-N1=116.24 N111-Mo8-N4=164.55 N111-Mo8-N7=105.99 N111-Mo8-N9= 95.20 C10-N9-Mo8=115.89 C46-N9-Mo8=124.37 C46-N9-C10=116.35 C11-C10-N9=109.67 H12-C10-N9=112.68 H12-C10-C11=108.70 H13-C10-N9=111.27 H13-C10-C11=107.97 H13-C10-H12=106.37 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=355.03 C3-C2-N1-C24=188.62 H20-C2-N1-Mo8=235.46 H20-C2-N1-C24= 69.05 H21-C2-N1-Mo8=116.38 H21-C2-N1-C24=309.97 N4-C3-C2-N1= 32.60 N4-C3-C2-H20=155.18 N4-C3-C2-H21=270.39 H22-C3-C2-N1=275.43 H22-C3-C2-H20= 38.00 H22-C3-C2-H21=153.22 H23-C3-C2-N1=155.74 H23-C3-C2-H20=278.32 H23-C3-C2-H21= 33.53 C5-N4-C3-C2= 74.15 C5-N4-C3-H22=191.79 C5-N4-C3-H23=311.25 Mo8-N4-C3-C2=316.30 Mo8-N4-C3-H22= 73.94 Mo8-N4-C3-H23=193.40 C11-N4-C3-C2=200.66 C11-N4-C3-H22=318.30 C11-N4-C3-H23= 77.76 C6-C5-N4-C3=197.01 C6-C5-N4-Mo8=316.08 C6-C5-N4-C11= 71.42 H18-C5-N4-C3=315.10 H18-C5-N4-Mo8= 74.16 H18-C5-N4-C11=189.50 H19-C5-N4-C3= 74.17 H19-C5-N4-Mo8=193.23 H19-C5-N4-C11=308.57 N7-C6-C5-N4= 39.48 N7-C6-C5-H18=281.72 N7-C6-C5-H19=163.10 H16-C6-C5-N4=161.50 H16-C6-C5-H18= 43.74 H16-C6-C5-H19=285.12 H17-C6-C5-N4=276.06 H17-C6-C5-H18=158.30 H17-C6-C5-H19= 39.68 Mo8-N7-C6-C5=345.67 Mo8-N7-C6-H16=226.67 Mo8-N7-C6-H17=107.75 C35-N7-C6-C5=184.65 C35-N7-C6-H16= 65.66 C35-N7-C6-H17=306.74 N4-Mo8-N1-C2=345.43 N4-Mo8-N1-C24=150.05 N7-Mo8-N1-C2=275.51 N7-Mo8-N1-C24= 80.14 N9-Mo8-N1-C2= 53.73 N9-Mo8-N1-C24=218.35 N111-Mo8-N1-C2=154.02 N111-Mo8-N1-C24=318.64 N1-Mo8-N4-C3= 32.15 N1-Mo8-N4-C5=271.98 N1-Mo8-N4-C11=151.61 N7-Mo8-N4-C3=148.57 N7-Mo8-N4-C5= 28.40 N7-Mo8-N4-C11=268.03 N9-Mo8-N4-C3=287.33 N9-Mo8-N4-C5=167.16 N9-Mo8-N4-C11= 46.79 N111-Mo8-N4-C3=253.93 N111-Mo8-N4-C5=133.76 N111-Mo8-N4-C11= 13.39 N1-Mo8-N7-C6= 60.83 N1-Mo8-N7-C35=218.37 N4-Mo8-N7-C6=352.62 N4-Mo8-N7-C35=150.15 N9-Mo8-N7-C6=298.86 N9-Mo8-N7-C35= 96.39 N111-Mo8-N7-C6=188.11 N111-Mo8-N7-C35=345.65 C10-N9-Mo8-N1=251.95 C10-N9-Mo8-N4=322.81 C10-N9-Mo8-N7= 18.86 C10-N9-Mo8-N111=134.35 C46-N9-Mo8-N1= 93.57 C46-N9-Mo8-N4=164.43 C46-N9-Mo8-N7=220.48 C46-N9-Mo8-N111=335.96 C11-C10-N9-Mo8= 20.41 C11-C10-N9-C46=180.57 H12-C10-N9-Mo8=259.18 H12-C10-N9-C46= 59.34 H13-C10-N9-Mo8=139.81 H13-C10-N9-C46=299.97 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 271 : : # atomic orbitals 267 : : # shells 161 : : # electrons 263 : : 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 -143.5248002 -0.143525E+03 0.283E-04 0.81 0.0 T 2 -143.5248002 0.162828E-09 0.469E-04 0.81 20.1 T 3 -143.5248002 -0.120519E-08 0.166E-04 0.81 56.8 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0544680 -28.6935 ... ... ... ... 126 2.0000 -0.3747519 -10.1975 127 2.0000 -0.3484886 -9.4829 128 2.0000 -0.3428691 -9.3299 129 2.0000 -0.3343008 -9.0968 130 2.0000 -0.3236554 -8.8071 131 2.0000 -0.3119552 -8.4887 132 1.0000 -0.2401124 -6.5338 (HOMO) 133 0.0000 -0.2102697 -5.7217 (LUMO) 134 -0.1885307 -5.1302 135 -0.1611406 -4.3849 136 -0.1562852 -4.2527 137 -0.1555920 -4.2339 ... ... ... 267 2.1149473 57.5506 ------------------------------------------------------------- HL-Gap 0.0298427 Eh 0.8121 eV Fermi-level -0.2506124 Eh -6.8195 eV SCC (total) 0 d, 0 h, 0 min, 0.124 sec SCC setup ... 0 min, 0.003 sec ( 2.299%) Dispersion ... 0 min, 0.002 sec ( 2.012%) classical contributions ... 0 min, 0.000 sec ( 0.201%) integral evaluation ... 0 min, 0.013 sec ( 10.321%) iterations ... 0 min, 0.042 sec ( 33.481%) molecular gradient ... 0 min, 0.063 sec ( 50.470%) printout ... 0 min, 0.001 sec ( 1.174%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -141.835633791503 Eh :: :: total w/o Gsasa/hb -141.797723469810 Eh :: :: gradient norm 0.000249692017 Eh/a0 :: :: HOMO-LUMO gap 0.812060171635 eV :: ::.................................................:: :: SCC energy -143.524800179441 Eh :: :: -> isotropic ES 0.117392416602 Eh :: :: -> anisotropic ES 0.025660793483 Eh :: :: -> anisotropic XC 0.077646255156 Eh :: :: -> dispersion -0.153519397720 Eh :: :: -> Gsolv -0.047612598417 Eh :: :: -> Gelec -0.009702276723 Eh :: :: -> Gsasa -0.042434201565 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.679449107966 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 : 0.00025 estimated CPU time 76.00 min estimated wall time 6.34 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 11.82 14.92 18.78 20.68 24.37 32.20 eigval : 33.67 38.91 41.60 48.93 56.23 56.76 eigval : 69.11 72.65 77.31 81.01 84.41 90.15 eigval : 97.98 105.23 110.81 115.32 128.59 137.02 eigval : 137.27 143.85 154.39 155.48 160.44 165.89 eigval : 180.50 184.90 191.32 198.89 210.84 213.87 eigval : 217.10 227.66 229.36 236.88 240.78 248.82 eigval : 256.14 260.58 263.79 277.29 288.97 290.65 eigval : 298.70 312.29 313.08 318.92 333.66 338.77 eigval : 344.65 350.10 355.26 362.64 366.74 371.89 eigval : 382.49 382.53 413.04 424.78 429.75 435.91 eigval : 438.80 450.89 461.73 464.77 483.90 490.25 eigval : 498.59 504.86 522.74 524.81 529.51 535.39 eigval : 566.90 573.47 588.84 623.45 629.90 647.79 eigval : 667.87 672.45 699.36 732.10 764.56 772.36 eigval : 780.24 782.62 794.44 795.71 796.82 808.04 eigval : 809.87 816.76 822.23 844.72 845.88 858.79 eigval : 861.05 864.61 866.61 875.19 884.38 886.52 eigval : 888.85 899.12 906.39 909.60 926.76 938.35 eigval : 943.93 945.61 948.01 953.46 959.16 964.94 eigval : 967.65 971.08 977.02 984.30 984.89 987.38 eigval : 996.53 1003.15 1006.78 1016.65 1019.25 1039.75 eigval : 1048.42 1049.53 1050.63 1054.83 1059.85 1061.61 eigval : 1067.86 1071.92 1075.68 1077.35 1077.86 1087.11 eigval : 1090.30 1090.64 1094.86 1099.31 1100.89 1104.55 eigval : 1106.50 1107.07 1111.22 1112.58 1119.85 1120.08 eigval : 1123.16 1125.17 1137.54 1145.17 1145.95 1151.36 eigval : 1155.09 1159.93 1161.21 1162.86 1163.07 1165.85 eigval : 1169.38 1174.18 1177.61 1178.83 1193.67 1205.41 eigval : 1207.21 1211.85 1216.47 1221.49 1227.12 1230.06 eigval : 1232.94 1236.02 1239.11 1243.10 1245.28 1249.54 eigval : 1250.07 1251.87 1252.92 1253.55 1254.48 1255.95 eigval : 1258.84 1260.84 1263.63 1268.38 1270.99 1276.41 eigval : 1278.11 1287.39 1288.42 1294.93 1299.34 1307.72 eigval : 1313.80 1323.21 1327.15 1328.20 1333.57 1334.74 eigval : 1335.57 1337.08 1337.50 1339.60 1340.37 1342.16 eigval : 1343.57 1344.87 1345.55 1346.52 1347.47 1349.59 eigval : 1350.00 1353.37 1357.42 1360.55 1362.67 1363.63 eigval : 1365.51 1367.22 1428.05 1428.61 1434.01 1445.80 eigval : 1448.15 1459.77 1462.29 1469.86 1470.13 1470.73 eigval : 1473.26 1475.44 1477.89 1480.76 1481.74 1482.84 eigval : 1483.59 1485.33 1486.94 1488.34 1490.78 1493.10 eigval : 1494.09 1495.97 1497.73 1502.55 1503.90 1507.25 eigval : 1508.69 1513.67 1529.36 1530.39 1530.77 2729.10 eigval : 2737.14 2763.14 2767.82 2818.26 2821.65 2832.13 eigval : 2841.62 2850.45 2851.79 2903.91 2941.19 2945.68 eigval : 2946.44 2947.66 2948.31 2950.33 2950.91 2951.34 eigval : 2953.23 2954.36 2956.18 2957.03 2961.85 2961.95 eigval : 2962.27 2963.23 2963.72 2964.88 2966.97 2967.14 eigval : 2967.76 2968.10 2970.64 2973.74 2975.27 2976.43 eigval : 2976.57 2976.71 2976.89 2977.42 2979.32 2982.72 eigval : 2983.07 2983.27 2983.40 2985.04 2985.39 2986.49 eigval : 2987.22 2987.55 2988.87 2990.03 2991.04 2991.12 eigval : 2993.15 2994.64 2996.13 2996.75 2998.99 3001.60 eigval : 3003.89 3005.85 3012.07 3013.49 3015.77 3338.42 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0544678 -28.6935 ... ... ... ... 120 2.0000 -0.4025327 -10.9535 121 2.0000 -0.4009678 -10.9109 122 2.0000 -0.3981808 -10.8351 123 2.0000 -0.3929726 -10.6933 124 2.0000 -0.3859200 -10.5014 125 2.0000 -0.3832800 -10.4296 126 2.0000 -0.3747522 -10.1975 127 2.0000 -0.3484890 -9.4829 128 2.0000 -0.3428695 -9.3300 129 2.0000 -0.3343012 -9.0968 130 2.0000 -0.3236558 -8.8071 131 2.0000 -0.3119557 -8.4887 132 1.0000 -0.2401129 -6.5338 (HOMO) 133 0.0000 -0.2102701 -5.7217 (LUMO) 134 -0.1885311 -5.1302 135 -0.1611411 -4.3849 136 -0.1562918 -4.2529 137 -0.1555930 -4.2339 138 -0.1380925 -3.7577 139 -0.0758305 -2.0635 140 -0.0068928 -0.1876 141 0.0147010 0.4000 142 0.0156642 0.4262 143 0.0170518 0.4640 ... ... ... 267 2.1149471 57.5506 ------------------------------------------------------------- HL-Gap 0.0298428 Eh 0.8121 eV Fermi-level -0.2506129 Eh -6.8195 eV # Z covCN q C6AA α(0) 1 7 N 2.672 -0.312 28.030 7.863 2 6 C 3.798 0.036 19.974 6.364 3 6 C 3.827 0.001 20.546 6.450 4 7 N 3.534 -0.094 23.064 7.133 5 6 C 3.842 0.006 20.452 6.433 6 6 C 3.814 0.036 19.965 6.360 7 7 N 2.666 -0.309 27.961 7.853 8 42 Mo 4.714 0.500 364.050 39.243 9 7 N 2.668 -0.313 28.064 7.868 10 6 C 3.804 0.031 20.056 6.376 11 6 C 3.860 0.002 20.508 6.440 12 1 H 0.922 0.013 2.846 2.638 13 1 H 0.923 0.019 2.745 2.591 14 1 H 0.924 0.058 2.219 2.329 15 1 H 0.923 0.027 2.627 2.535 16 1 H 0.923 0.026 2.645 2.543 17 1 H 0.922 0.008 2.926 2.675 18 1 H 0.924 0.062 2.174 2.306 19 1 H 0.923 0.025 2.659 2.550 20 1 H 0.923 0.027 2.634 2.538 21 1 H 0.922 0.006 2.960 2.691 22 1 H 0.925 0.072 2.060 2.244 23 1 H 0.923 0.023 2.685 2.563 24 6 C 3.868 0.084 19.153 6.223 25 6 C 3.806 -0.070 21.830 6.651 26 6 C 3.801 -0.056 21.590 6.615 27 6 C 3.828 -0.062 21.676 6.625 28 6 C 3.713 0.033 20.148 6.414 29 17 Cl 0.912 -0.243 106.851 15.814 30 6 C 3.816 -0.081 22.041 6.682 31 6 C 3.803 -0.059 21.635 6.622 32 6 C 3.805 -0.061 21.674 6.628 33 6 C 3.803 -0.056 21.587 6.615 34 6 C 3.808 -0.060 21.641 6.622 35 6 C 3.861 0.085 19.137 6.221 36 6 C 3.805 -0.072 21.877 6.659 37 6 C 3.800 -0.075 21.925 6.667 38 6 C 3.827 -0.058 21.589 6.612 39 6 C 3.714 0.032 20.155 6.414 40 17 Cl 0.914 -0.245 106.908 15.818 41 6 C 3.813 -0.079 22.006 6.677 42 6 C 3.806 -0.055 21.560 6.610 43 6 C 3.806 -0.057 21.586 6.614 44 6 C 3.805 -0.051 21.477 6.597 45 6 C 3.812 -0.064 21.718 6.633 46 6 C 3.855 0.088 19.085 6.213 47 6 C 3.805 -0.076 21.955 6.671 48 6 C 3.801 -0.058 21.625 6.621 49 6 C 3.826 -0.062 21.675 6.625 50 6 C 3.713 0.033 20.151 6.414 51 17 Cl 0.911 -0.245 106.894 15.817 52 6 C 3.809 -0.065 21.740 6.637 53 6 C 3.803 -0.050 21.460 6.595 54 6 C 3.804 -0.057 21.596 6.616 55 6 C 3.802 -0.057 21.600 6.617 56 6 C 3.814 -0.076 21.937 6.666 57 1 H 0.924 0.027 2.635 2.539 58 1 H 0.925 0.046 2.375 2.410 59 1 H 0.924 0.041 2.432 2.439 60 1 H 0.925 0.043 2.416 2.431 61 1 H 0.924 0.052 2.298 2.370 62 1 H 0.924 0.055 2.256 2.349 63 1 H 0.925 0.071 2.074 2.252 64 1 H 0.925 0.067 2.118 2.276 65 1 H 0.925 0.081 1.970 2.195 66 1 H 0.924 0.047 2.364 2.404 67 1 H 0.924 0.039 2.469 2.457 68 1 H 0.924 0.033 2.544 2.494 69 1 H 0.924 0.031 2.570 2.507 70 1 H 0.924 0.037 2.490 2.467 71 1 H 0.924 0.033 2.546 2.495 72 1 H 0.924 0.029 2.602 2.523 73 1 H 0.924 0.017 2.785 2.610 74 1 H 0.924 0.042 2.425 2.435 75 1 H 0.924 0.032 2.552 2.498 76 1 H 0.924 0.027 2.631 2.537 77 1 H 0.924 0.044 2.393 2.419 78 1 H 0.944 0.093 1.851 2.127 79 1 H 0.924 0.052 2.297 2.370 80 1 H 0.924 0.045 2.383 2.414 81 1 H 0.925 0.072 2.068 2.249 82 1 H 0.925 0.071 2.071 2.251 83 1 H 0.925 0.074 2.045 2.237 84 1 H 0.924 0.032 2.563 2.503 85 1 H 0.924 0.030 2.587 2.516 86 1 H 0.924 0.050 2.314 2.379 87 1 H 0.924 0.030 2.592 2.518 88 1 H 0.924 0.033 2.547 2.496 89 1 H 0.924 0.032 2.560 2.502 90 1 H 0.924 0.027 2.633 2.538 91 1 H 0.924 0.022 2.708 2.573 92 1 H 0.924 0.033 2.548 2.496 93 1 H 0.924 0.060 2.204 2.322 94 1 H 0.924 0.023 2.691 2.565 95 1 H 0.924 0.040 2.449 2.447 96 1 H 0.924 0.041 2.440 2.443 97 1 H 0.924 0.052 2.297 2.370 98 1 H 0.924 0.054 2.270 2.356 99 1 H 0.925 0.070 2.083 2.257 100 1 H 0.925 0.068 2.105 2.269 101 1 H 0.925 0.023 2.689 2.565 102 1 H 0.925 0.038 2.472 2.459 103 1 H 0.924 0.028 2.618 2.530 104 1 H 0.924 0.021 2.713 2.576 105 1 H 0.924 0.024 2.671 2.556 106 1 H 0.925 0.033 2.546 2.495 107 1 H 0.924 0.030 2.592 2.518 108 1 H 0.924 0.034 2.534 2.489 109 1 H 0.925 0.049 2.330 2.387 110 1 H 0.924 0.081 1.972 2.196 111 7 N 1.717 -0.542 35.618 8.827 112 1 H 0.860 0.136 1.497 1.917 Mol. C6AA /au·bohr⁶ : 119440.306439 Mol. C8AA /au·bohr⁸ : 3154029.946166 Mol. α(0) /au : 524.929303 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 3.215 -- 2 C 1.011 24 C 0.985 8 Mo 0.965 2 6 C 3.988 -- 1 N 1.011 3 C 0.986 21 H 0.951 20 H 0.950 3 6 C 3.975 -- 2 C 0.986 4 N 0.978 23 H 0.966 22 H 0.948 4 7 N 3.419 -- 11 C 0.984 5 C 0.984 3 C 0.978 8 Mo 0.320 5 6 C 3.979 -- 6 C 0.986 4 N 0.984 19 H 0.963 18 H 0.950 6 6 C 3.992 -- 7 N 1.017 5 C 0.986 16 H 0.951 17 H 0.946 7 7 N 3.209 -- 6 C 1.017 35 C 0.995 8 Mo 0.952 8 42 Mo 6.237 -- 111 N 1.961 1 N 0.965 7 N 0.952 9 N 0.866 4 N 0.320 9 7 N 3.111 -- 10 C 1.023 46 C 0.996 8 Mo 0.866 10 6 C 3.993 -- 9 N 1.023 11 C 0.979 13 H 0.954 12 H 0.948 11 6 C 3.978 -- 4 N 0.984 10 C 0.979 15 H 0.966 14 H 0.950 12 1 H 0.994 -- 10 C 0.948 13 1 H 0.997 -- 10 C 0.954 14 1 H 0.996 -- 11 C 0.950 15 1 H 0.997 -- 11 C 0.966 16 1 H 0.998 -- 6 C 0.951 17 1 H 0.997 -- 6 C 0.946 18 1 H 0.995 -- 5 C 0.950 19 1 H 0.998 -- 5 C 0.963 20 1 H 0.998 -- 2 C 0.950 21 1 H 0.999 -- 2 C 0.951 22 1 H 0.994 -- 3 C 0.948 23 1 H 0.998 -- 3 C 0.966 24 6 C 3.980 -- 1 N 0.985 30 C 0.975 25 C 0.972 34 C 0.958 25 6 C 3.993 -- 26 C 1.007 24 C 0.972 57 H 0.972 58 H 0.965 26 6 C 3.995 -- 25 C 1.007 27 C 1.005 60 H 0.972 59 H 0.967 27 6 C 3.991 -- 28 C 1.018 26 C 1.005 61 H 0.973 62 H 0.966 28 6 C 3.923 -- 27 C 1.018 64 H 0.979 63 H 0.978 29 Cl 0.929 29 17 Cl 0.978 -- 28 C 0.929 30 6 C 3.990 -- 31 C 1.007 24 C 0.975 66 H 0.959 65 H 0.910 31 6 C 3.997 -- 32 C 1.009 30 C 1.007 68 H 0.976 67 H 0.972 32 6 C 3.997 -- 33 C 1.009 31 C 1.009 69 H 0.977 70 H 0.973 33 6 C 3.997 -- 32 C 1.009 34 C 1.008 72 H 0.976 71 H 0.973 34 6 C 3.991 -- 33 C 1.008 73 H 0.972 24 C 0.958 74 H 0.945 35 6 C 3.982 -- 7 N 0.995 41 C 0.975 45 C 0.969 36 C 0.951 36 6 C 3.991 -- 37 C 1.009 75 H 0.974 76 H 0.967 35 C 0.951 37 6 C 3.975 -- 36 C 1.009 38 C 0.998 77 H 0.972 78 H 0.882 38 6 C 3.991 -- 39 C 1.015 37 C 0.998 80 H 0.973 79 H 0.973 39 6 C 3.918 -- 38 C 1.015 82 H 0.978 81 H 0.978 40 Cl 0.929 40 17 Cl 0.971 -- 39 C 0.929 41 6 C 3.991 -- 42 C 1.006 35 C 0.975 84 H 0.974 83 H 0.925 42 6 C 3.995 -- 43 C 1.009 41 C 1.006 85 H 0.976 86 H 0.942 43 6 C 3.998 -- 42 C 1.009 44 C 1.009 87 H 0.977 88 H 0.976 44 6 C 3.998 -- 43 C 1.009 45 C 1.008 90 H 0.977 89 H 0.970 45 6 C 3.995 -- 44 C 1.008 92 H 0.974 91 H 0.973 35 C 0.969 46 6 C 3.981 -- 9 N 0.996 52 C 0.971 56 C 0.969 47 C 0.955 47 6 C 3.985 -- 48 C 1.008 94 H 0.972 46 C 0.955 93 H 0.940 48 6 C 3.995 -- 47 C 1.008 49 C 1.004 96 H 0.973 95 H 0.970 49 6 C 3.991 -- 50 C 1.018 48 C 1.004 97 H 0.974 98 H 0.965 50 6 C 3.923 -- 49 C 1.018 100 H 0.979 99 H 0.978 51 Cl 0.929 51 17 Cl 0.974 -- 50 C 0.929 52 6 C 3.993 -- 53 C 1.009 46 C 0.971 101 H 0.970 102 H 0.968 53 6 C 3.998 -- 52 C 1.009 54 C 1.004 104 H 0.980 103 H 0.971 54 6 C 3.997 -- 55 C 1.005 53 C 1.004 105 H 0.982 106 H 0.978 55 6 C 3.997 -- 56 C 1.009 54 C 1.005 107 H 0.978 108 H 0.975 56 6 C 3.989 -- 55 C 1.009 46 C 0.969 109 H 0.954 110 H 0.929 57 1 H 0.999 -- 25 C 0.972 58 1 H 0.997 -- 25 C 0.965 59 1 H 0.998 -- 26 C 0.967 60 1 H 0.998 -- 26 C 0.972 61 1 H 0.997 -- 27 C 0.973 62 1 H 0.997 -- 27 C 0.966 63 1 H 0.995 -- 28 C 0.978 64 1 H 0.995 -- 28 C 0.979 65 1 H 0.994 -- 30 C 0.910 66 1 H 0.997 -- 30 C 0.959 67 1 H 0.997 -- 31 C 0.972 68 1 H 0.999 -- 31 C 0.976 69 1 H 0.998 -- 32 C 0.977 70 1 H 0.999 -- 32 C 0.973 71 1 H 0.998 -- 33 C 0.973 72 1 H 0.998 -- 33 C 0.976 73 1 H 1.000 -- 34 C 0.972 74 1 H 0.997 -- 34 C 0.945 75 1 H 0.998 -- 36 C 0.974 76 1 H 0.999 -- 36 C 0.967 77 1 H 0.998 -- 37 C 0.972 78 1 H 0.991 -- 37 C 0.882 79 1 H 0.997 -- 38 C 0.973 80 1 H 0.998 -- 38 C 0.973 81 1 H 0.995 -- 39 C 0.978 82 1 H 0.995 -- 39 C 0.978 83 1 H 0.994 -- 41 C 0.925 84 1 H 0.998 -- 41 C 0.974 85 1 H 0.999 -- 42 C 0.976 86 1 H 0.997 -- 42 C 0.942 87 1 H 0.999 -- 43 C 0.977 88 1 H 0.998 -- 43 C 0.976 89 1 H 0.999 -- 44 C 0.970 90 1 H 0.999 -- 44 C 0.977 91 1 H 0.999 -- 45 C 0.973 92 1 H 0.998 -- 45 C 0.974 93 1 H 0.996 -- 47 C 0.940 94 1 H 0.999 -- 47 C 0.972 95 1 H 0.998 -- 48 C 0.970 96 1 H 0.998 -- 48 C 0.973 97 1 H 0.997 -- 49 C 0.974 98 1 H 0.997 -- 49 C 0.965 99 1 H 0.995 -- 50 C 0.978 100 1 H 0.995 -- 50 C 0.979 101 1 H 0.999 -- 52 C 0.970 102 1 H 0.997 -- 52 C 0.968 103 1 H 0.999 -- 53 C 0.971 104 1 H 0.999 -- 53 C 0.980 105 1 H 0.999 -- 54 C 0.982 106 1 H 0.999 -- 54 C 0.978 107 1 H 0.999 -- 55 C 0.978 108 1 H 0.998 -- 55 C 0.975 109 1 H 0.997 -- 56 C 0.954 110 1 H 0.993 -- 56 C 0.929 111 7 N 3.155 -- 8 Mo 1.961 112 H 0.927 112 1 H 0.979 -- 111 N 0.927 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -0.442 2.089 -2.299 full: -0.466 1.087 -2.716 7.530 molecular quadrupole (traceless): xx xy yy xz yz zz q only: 41.611 -14.112 -6.006 12.798 75.589 -35.606 q+dip: 37.593 -1.064 8.988 14.810 73.311 -46.581 full: 36.807 -1.650 10.590 15.887 72.051 -47.397 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 772.2706400 center of mass at/Å : -3.7352504 -4.3725332 4.6575404 moments of inertia/u·Å² : 0.8199485E+04 0.9963979E+04 0.1438753E+05 rotational constants/cm⁻¹ : 0.2055938E-02 0.1691857E-02 0.1171683E-02 * 107 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4503324 2 6 C 3 6 C 1.5249797 3 6 C 4 7 N 1.4528069 4 7 N 5 6 C 1.4486593 5 6 C 6 6 C 1.5229515 6 6 C 7 7 N 1.4498826 1 7 N 8 42 Mo 2.0337238 7 7 N 8 42 Mo 2.0546720 (max) 9 7 N 10 6 C 1.4419570 4 7 N 11 6 C 1.4521858 10 6 C 11 6 C 1.5378174 10 6 C 12 1 H 1.1074410 10 6 C 13 1 H 1.1026999 11 6 C 14 1 H 1.0915555 11 6 C 15 1 H 1.1034605 6 6 C 16 1 H 1.1013772 6 6 C 17 1 H 1.1064291 5 6 C 18 1 H 1.0931194 5 6 C 19 1 H 1.1044882 2 6 C 20 1 H 1.1008169 2 6 C 21 1 H 1.1055129 3 6 C 22 1 H 1.0887518 3 6 C 23 1 H 1.1026036 1 7 N 24 6 C 1.4693255 25 6 C 26 6 C 1.5289115 26 6 C 27 6 C 1.5303360 27 6 C 28 6 C 1.5188732 28 6 C 29 17 Cl 1.7948960 24 6 C 30 6 C 1.5376829 30 6 C 31 6 C 1.5266883 31 6 C 32 6 C 1.5248287 32 6 C 33 6 C 1.5245382 33 6 C 34 6 C 1.5267448 7 7 N 35 6 C 1.4659821 36 6 C 37 6 C 1.5254108 37 6 C 38 6 C 1.5297993 38 6 C 39 6 C 1.5203150 39 6 C 40 17 Cl 1.7946667 35 6 C 41 6 C 1.5386047 41 6 C 42 6 C 1.5244744 42 6 C 43 6 C 1.5233820 43 6 C 44 6 C 1.5234158 44 6 C 45 6 C 1.5262750 9 7 N 46 6 C 1.4583143 47 6 C 48 6 C 1.5261921 48 6 C 49 6 C 1.5294351 49 6 C 50 6 C 1.5191309 50 6 C 51 17 Cl 1.7948534 52 6 C 53 6 C 1.5241066 53 6 C 54 6 C 1.5329086 54 6 C 55 6 C 1.5314582 55 6 C 56 6 C 1.5256983 25 6 C 57 1 H 1.0916843 25 6 C 58 1 H 1.0892798 26 6 C 59 1 H 1.0904076 26 6 C 60 1 H 1.0898329 27 6 C 61 1 H 1.0923383 27 6 C 62 1 H 1.0928108 28 6 C 63 1 H 1.0893417 28 6 C 64 1 H 1.0895981 30 6 C 65 1 H 1.0930147 30 6 C 66 1 H 1.0905532 31 6 C 67 1 H 1.0914236 31 6 C 68 1 H 1.0924476 32 6 C 69 1 H 1.0926618 32 6 C 70 1 H 1.0909643 33 6 C 71 1 H 1.0919185 33 6 C 72 1 H 1.0935641 34 6 C 73 1 H 1.0939897 34 6 C 74 1 H 1.0974327 36 6 C 75 1 H 1.0910719 36 6 C 76 1 H 1.0932377 37 6 C 77 1 H 1.0910993 37 6 C 78 1 H 1.1084883 38 6 C 79 1 H 1.0916430 38 6 C 80 1 H 1.0924283 39 6 C 81 1 H 1.0884221 (min) 39 6 C 82 1 H 1.0893897 41 6 C 83 1 H 1.0889393 41 6 C 84 1 H 1.0924868 42 6 C 85 1 H 1.0925333 42 6 C 86 1 H 1.0933320 43 6 C 87 1 H 1.0923668 43 6 C 88 1 H 1.0931119 44 6 C 89 1 H 1.0921468 44 6 C 90 1 H 1.0932099 45 6 C 91 1 H 1.0909507 45 6 C 92 1 H 1.0927893 47 6 C 93 1 H 1.0939689 47 6 C 94 1 H 1.0935282 48 6 C 95 1 H 1.0909426 48 6 C 96 1 H 1.0904832 49 6 C 97 1 H 1.0918983 49 6 C 98 1 H 1.0926784 50 6 C 99 1 H 1.0895597 50 6 C 100 1 H 1.0895591 52 6 C 101 1 H 1.0894244 52 6 C 102 1 H 1.0892687 53 6 C 103 1 H 1.0914958 53 6 C 104 1 H 1.0927056 54 6 C 105 1 H 1.0925745 54 6 C 106 1 H 1.0900988 55 6 C 107 1 H 1.0920402 55 6 C 108 1 H 1.0906860 56 6 C 109 1 H 1.0894964 56 6 C 110 1 H 1.0940597 8 42 Mo 111 7 N 1.7624427 * 5 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 66 1.0935399 1.1084883 1.0884221 6 C 6 C 26 1.5271138 1.5386047 1.5188732 6 C 7 N 9 1.4543829 1.4693255 1.4419570 6 C 17 Cl 3 1.7948054 1.7948960 1.7946667 7 N 42 Mo 3 1.9502795 2.0546720 1.7624427 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 11.82 14.92 18.78 20.68 24.37 32.20 eigval : 33.67 38.91 41.60 48.93 56.23 56.76 eigval : 69.11 72.65 77.31 81.01 84.41 90.15 eigval : 97.98 105.23 110.81 115.32 128.59 137.02 eigval : 137.27 143.85 154.39 155.48 160.44 165.89 eigval : 180.50 184.90 191.32 198.89 210.84 213.87 eigval : 217.10 227.66 229.36 236.88 240.78 248.82 eigval : 256.14 260.58 263.79 277.29 288.97 290.65 eigval : 298.70 312.29 313.08 318.92 333.66 338.77 eigval : 344.65 350.10 355.26 362.64 366.74 371.89 eigval : 382.49 382.53 413.04 424.78 429.75 435.91 eigval : 438.80 450.89 461.73 464.77 483.90 490.25 eigval : 498.59 504.86 522.74 524.81 529.51 535.39 eigval : 566.90 573.47 588.84 623.45 629.90 647.79 eigval : 667.87 672.45 699.36 732.10 764.56 772.36 eigval : 780.24 782.62 794.44 795.71 796.82 808.04 eigval : 809.87 816.76 822.23 844.72 845.88 858.79 eigval : 861.05 864.61 866.61 875.19 884.38 886.52 eigval : 888.85 899.12 906.39 909.60 926.76 938.35 eigval : 943.93 945.61 948.01 953.46 959.16 964.94 eigval : 967.65 971.08 977.02 984.30 984.89 987.38 eigval : 996.53 1003.15 1006.78 1016.65 1019.25 1039.75 eigval : 1048.42 1049.53 1050.63 1054.83 1059.85 1061.61 eigval : 1067.86 1071.92 1075.68 1077.35 1077.86 1087.11 eigval : 1090.30 1090.64 1094.86 1099.31 1100.89 1104.55 eigval : 1106.50 1107.07 1111.22 1112.58 1119.85 1120.08 eigval : 1123.16 1125.17 1137.54 1145.17 1145.95 1151.36 eigval : 1155.09 1159.93 1161.21 1162.86 1163.07 1165.85 eigval : 1169.38 1174.18 1177.61 1178.83 1193.67 1205.41 eigval : 1207.21 1211.85 1216.47 1221.49 1227.12 1230.06 eigval : 1232.94 1236.02 1239.11 1243.10 1245.28 1249.54 eigval : 1250.07 1251.87 1252.92 1253.55 1254.48 1255.95 eigval : 1258.84 1260.84 1263.63 1268.38 1270.99 1276.41 eigval : 1278.11 1287.39 1288.42 1294.93 1299.34 1307.72 eigval : 1313.80 1323.21 1327.15 1328.20 1333.57 1334.74 eigval : 1335.57 1337.08 1337.50 1339.60 1340.37 1342.16 eigval : 1343.57 1344.87 1345.55 1346.52 1347.47 1349.59 eigval : 1350.00 1353.37 1357.42 1360.55 1362.67 1363.63 eigval : 1365.51 1367.22 1428.05 1428.61 1434.01 1445.80 eigval : 1448.15 1459.77 1462.29 1469.86 1470.13 1470.73 eigval : 1473.26 1475.44 1477.89 1480.76 1481.74 1482.84 eigval : 1483.59 1485.33 1486.94 1488.34 1490.78 1493.10 eigval : 1494.09 1495.97 1497.73 1502.55 1503.90 1507.25 eigval : 1508.69 1513.67 1529.36 1530.39 1530.77 2729.10 eigval : 2737.14 2763.14 2767.82 2818.26 2821.65 2832.13 eigval : 2841.62 2850.45 2851.79 2903.91 2941.19 2945.68 eigval : 2946.44 2947.66 2948.31 2950.33 2950.91 2951.34 eigval : 2953.23 2954.36 2956.18 2957.03 2961.85 2961.95 eigval : 2962.27 2963.23 2963.72 2964.88 2966.97 2967.14 eigval : 2967.76 2968.10 2970.64 2973.74 2975.27 2976.43 eigval : 2976.57 2976.71 2976.89 2977.42 2979.32 2982.72 eigval : 2983.07 2983.27 2983.40 2985.04 2985.39 2986.49 eigval : 2987.22 2987.55 2988.87 2990.03 2991.04 2991.12 eigval : 2993.15 2994.64 2996.13 2996.75 2998.99 3001.60 eigval : 3003.89 3005.85 3012.07 3013.49 3015.77 3338.42 reduced masses (amu) 1: 21.35 2: 21.66 3: 19.01 4: 23.25 5: 24.07 6: 22.26 7: 25.64 8: 25.60 9: 23.18 10: 21.73 11: 22.76 12: 18.04 13: 20.98 14: 14.78 15: 23.10 16: 17.11 17: 16.56 18: 16.52 19: 15.59 20: 10.03 21: 18.66 22: 17.77 23: 15.94 24: 11.66 25: 17.09 26: 17.99 27: 14.06 28: 15.47 29: 16.33 30: 19.80 31: 10.17 32: 10.97 33: 11.50 34: 9.70 35: 9.00 36: 18.31 37: 11.25 38: 35.87 39: 17.30 40: 10.55 41: 24.99 42: 13.04 43: 13.46 44: 24.13 45: 23.23 46: 13.32 47: 17.57 48: 11.55 49: 16.10 50: 11.35 51: 11.84 52: 9.83 53: 8.23 54: 11.54 55: 10.95 56: 13.05 57: 11.90 58: 13.40 59: 11.13 60: 9.82 61: 11.36 62: 11.93 63: 8.51 64: 9.58 65: 12.19 66: 9.01 67: 8.32 68: 8.63 69: 10.43 70: 8.98 71: 9.96 72: 11.63 73: 10.32 74: 9.94 75: 8.94 76: 8.77 77: 9.13 78: 9.00 79: 9.25 80: 5.38 81: 9.68 82: 8.90 83: 7.97 84: 8.66 85: 9.29 86: 7.06 87: 9.00 88: 8.56 89: 9.26 90: 9.50 91: 15.68 92: 15.85 93: 4.02 94: 13.66 95: 9.13 96: 3.76 97: 5.07 98: 3.26 99: 7.96 100: 3.97 101: 7.01 102: 5.05 103: 5.03 104: 6.03 105: 4.28 106: 5.23 107: 5.50 108: 5.52 109: 13.16 110: 5.74 111: 8.68 112: 11.38 113: 5.44 114: 5.57 115: 5.69 116: 7.75 117: 8.00 118: 8.42 119: 7.33 120: 7.32 121: 7.78 122: 5.83 123: 4.79 124: 7.74 125: 7.34 126: 7.43 127: 6.97 128: 7.25 129: 7.52 130: 7.50 131: 6.28 132: 7.47 133: 7.89 134: 8.25 135: 8.42 136: 8.40 137: 8.34 138: 7.81 139: 8.98 140: 6.59 141: 6.35 142: 5.67 143: 7.41 144: 6.97 145: 7.37 146: 6.59 147: 4.37 148: 5.65 149: 6.40 150: 6.00 151: 6.96 152: 7.28 153: 7.64 154: 6.39 155: 6.43 156: 7.04 157: 4.92 158: 6.74 159: 6.46 160: 6.78 161: 8.73 162: 8.70 163: 8.07 164: 8.42 165: 5.40 166: 5.54 167: 5.85 168: 8.60 169: 6.69 170: 5.79 171: 5.45 172: 6.86 173: 6.61 174: 7.76 175: 6.70 176: 6.26 177: 5.21 178: 5.54 179: 5.28 180: 5.07 181: 3.85 182: 5.36 183: 4.67 184: 4.36 185: 3.21 186: 4.12 187: 3.46 188: 4.58 189: 3.56 190: 4.03 191: 3.66 192: 3.70 193: 3.81 194: 4.00 195: 3.05 196: 3.31 197: 4.43 198: 3.86 199: 3.68 200: 5.62 201: 4.61 202: 3.57 203: 2.49 204: 3.80 205: 3.38 206: 3.12 207: 3.09 208: 4.11 209: 3.91 210: 5.05 211: 4.17 212: 4.54 213: 4.33 214: 4.30 215: 3.90 216: 4.69 217: 4.79 218: 4.32 219: 4.27 220: 4.12 221: 4.13 222: 4.38 223: 4.56 224: 4.27 225: 4.97 226: 4.43 227: 4.68 228: 4.76 229: 5.03 230: 4.86 231: 4.67 232: 4.53 233: 4.63 234: 4.58 235: 4.32 236: 4.82 237: 1.98 238: 1.99 239: 2.00 240: 1.95 241: 1.96 242: 1.94 243: 1.93 244: 1.95 245: 1.92 246: 1.93 247: 1.88 248: 1.88 249: 1.93 250: 1.91 251: 1.87 252: 1.90 253: 1.90 254: 1.90 255: 1.95 256: 1.95 257: 1.89 258: 1.93 259: 1.91 260: 1.95 261: 1.95 262: 1.93 263: 1.89 264: 1.91 265: 1.93 266: 1.85 267: 1.82 268: 1.79 269: 1.80 270: 1.75 271: 1.86 272: 1.81 273: 1.84 274: 1.55 275: 1.70 276: 1.69 277: 1.70 278: 1.54 279: 1.53 280: 1.81 281: 1.66 282: 1.95 283: 1.81 284: 1.84 285: 1.88 286: 1.89 287: 1.88 288: 1.88 289: 1.82 290: 1.51 291: 1.86 292: 1.89 293: 1.92 294: 1.89 295: 1.78 296: 1.76 297: 1.94 298: 1.86 299: 1.83 300: 1.73 301: 1.61 302: 1.80 303: 1.85 304: 1.60 305: 1.58 306: 1.65 307: 1.62 308: 1.63 309: 1.64 310: 1.59 311: 1.72 312: 1.55 313: 1.62 314: 1.62 315: 1.62 316: 1.78 317: 1.73 318: 1.59 319: 1.72 320: 1.69 321: 1.76 322: 1.76 323: 1.81 324: 1.71 325: 1.88 326: 1.63 327: 1.68 328: 1.64 329: 1.81 330: 1.71 331: 1.68 332: 1.55 333: 1.59 334: 1.71 335: 1.52 336: 1.95 IR intensities (km·mol⁻¹) 1: 0.15 2: 0.02 3: 0.16 4: 0.17 5: 0.01 6: 0.10 7: 0.39 8: 0.53 9: 0.63 10: 0.24 11: 1.46 12: 2.01 13: 0.35 14: 1.58 15: 0.49 16: 0.52 17: 2.28 18: 1.43 19: 1.25 20: 1.16 21: 2.13 22: 0.22 23: 1.92 24: 1.09 25: 0.66 26: 3.91 27: 3.40 28: 1.97 29: 2.40 30: 6.80 31: 2.88 32: 2.83 33: 0.06 34: 0.92 35: 0.75 36: 7.57 37: 4.14 38: 14.92 39: 8.73 40: 2.37 41: 5.36 42: 5.77 43: 1.09 44: 20.10 45: 3.82 46: 14.96 47: 11.46 48: 1.60 49: 8.25 50: 8.10 51: 7.03 52: 10.63 53: 1.47 54: 7.55 55: 7.42 56: 46.10 57: 49.98 58: 13.01 59: 4.28 60: 25.65 61: 5.90 62: 18.44 63: 0.69 64: 6.39 65: 16.15 66: 6.08 67: 7.02 68: 9.11 69: 2.59 70: 2.32 71: 1.60 72: 7.03 73: 1.41 74: 5.02 75: 3.14 76: 7.62 77: 2.17 78: 5.68 79: 14.19 80: 85.15 81: 14.32 82: 1.68 83: 6.06 84: 20.58 85: 19.46 86: 1.20 87: 2.99 88: 1.44 89: 2.86 90: 2.60 91: 1.47 92: 0.81 93: 84.94 94: 1.27 95: 1.04 96: 9.31 97: 10.76 98: 8.25 99: 11.83 100: 8.53 101: 7.96 102: 11.19 103: 3.23 104: 31.18 105: 5.42 106: 3.21 107: 0.42 108: 13.38 109: 73.23 110: 1.80 111: 33.65 112: 26.81 113: 1.38 114: 5.32 115: 0.86 116: 0.47 117: 6.92 118: 0.67 119: 11.85 120: 15.34 121: 8.09 122: 11.12 123: 8.20 124: 16.74 125: 10.23 126: 18.63 127: 17.18 128: 11.28 129: 7.94 130: 46.33 131: 0.04 132: 48.50 133:104.21 134: 10.77 135: 8.48 136: 9.51 137: 3.30 138: 7.86 139: 8.50 140: 2.52 141: 0.70 142: 4.04 143: 22.02 144: 1.56 145: 16.55 146: 8.61 147: 6.25 148: 0.27 149: 5.03 150: 6.93 151: 0.22 152: 2.74 153: 4.50 154: 4.70 155: 3.71 156: 9.18 157: 4.29 158: 2.36 159: 4.73 160: 2.69 161: 19.82 162: 13.75 163: 10.94 164: 25.31 165: 12.63 166: 17.26 167: 1.72 168: 57.80 169: 9.95 170: 5.16 171: 8.56 172: 42.85 173: 9.19 174: 6.00 175: 39.09 176: 11.16 177: 13.08 178: 21.16 179: 10.89 180: 2.29 181: 6.31 182: 4.42 183: 20.51 184: 15.20 185: 12.25 186: 6.81 187: 4.52 188: 2.62 189: 1.85 190: 20.95 191: 4.43 192: 14.01 193: 15.22 194: 7.64 195: 2.57 196: 4.99 197: 8.20 198: 15.41 199: 7.23 200: 2.02 201: 8.88 202: 17.55 203: 16.37 204: 2.68 205: 20.27 206: 0.93 207: 6.16 208: 28.30 209: 12.14 210: 10.76 211: 12.02 212: 2.26 213: 1.44 214: 12.46 215: 11.21 216: 21.47 217: 30.04 218: 12.85 219: 1.96 220: 9.82 221: 6.22 222: 4.01 223: 14.29 224: 10.44 225: 1.76 226: 1.94 227: 1.24 228: 8.57 229: 3.28 230: 2.47 231: 5.34 232: 2.87 233: 11.14 234: 0.88 235: 11.51 236: 4.27 237: 3.16 238: 2.32 239: 0.92 240: 8.41 241: 2.55 242: 0.56 243: 0.02 244: 1.46 245: 3.45 246: 1.49 247: 3.92 248: 4.14 249: 3.61 250: 0.34 251: 0.27 252: 2.36 253: 1.39 254: 0.84 255: 2.73 256: 0.95 257: 2.72 258: 6.05 259: 0.65 260: 1.18 261: 2.21 262: 0.97 263: 0.42 264: 7.58 265: 6.12 266: 10.40 267: 5.14 268: 9.04 269: 6.22 270: 6.18 271:133.62 272:121.78 273:110.49 274: 96.55 275: 83.78 276:206.29 277:215.54 278:216.62 279:263.14 280: 68.47 281: 60.70 282: 40.70 283: 20.53 284: 22.13 285: 28.63 286: 99.51 287: 24.33 288: 67.74 289: 41.02 290: 25.68 291: 18.03 292: 19.21 293:156.27 294: 25.70 295: 51.27 296: 35.30 297: 80.91 298: 11.67 299: 17.60 300: 33.93 301: 36.98 302:111.99 303: 59.63 304:161.11 305: 67.97 306: 55.60 307:178.46 308: 57.25 309: 41.80 310: 47.28 311: 2.74 312:140.21 313: 25.11 314: 16.51 315: 39.27 316: 74.13 317: 56.66 318:168.21 319: 51.97 320: 25.13 321: 9.26 322: 68.50 323: 11.21 324: 67.97 325: 75.99 326: 70.40 327: 86.86 328:160.03 329: 32.37 330: 19.73 331: 52.00 332: 35.33 333:142.00 334: 49.62 335: 91.48 336: 22.35 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 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0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 280: 0.00 281: 0.00 282: 0.00 283: 0.00 284: 0.00 285: 0.00 286: 0.00 287: 0.00 288: 0.00 289: 0.00 290: 0.00 291: 0.00 292: 0.00 293: 0.00 294: 0.00 295: 0.00 296: 0.00 297: 0.00 298: 0.00 299: 0.00 300: 0.00 301: 0.00 302: 0.00 303: 0.00 304: 0.00 305: 0.00 306: 0.00 307: 0.00 308: 0.00 309: 0.00 310: 0.00 311: 0.00 312: 0.00 313: 0.00 314: 0.00 315: 0.00 316: 0.00 317: 0.00 318: 0.00 319: 0.00 320: 0.00 321: 0.00 322: 0.00 323: 0.00 324: 0.00 325: 0.00 326: 0.00 327: 0.00 328: 0.00 329: 0.00 330: 0.00 331: 0.00 332: 0.00 333: 0.00 334: 0.00 335: 0.00 336: 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 330 : : # 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 11.82 -2.28921 ( 0.31%) -1.48364 ( 99.69%) -1.48615 2 14.92 -2.15139 ( 0.79%) -1.41472 ( 99.21%) -1.42052 3 18.78 -2.01520 ( 1.95%) -1.34659 ( 98.05%) -1.35964 4 20.68 -1.95817 ( 2.84%) -1.31806 ( 97.16%) -1.33626 5 24.37 -1.86113 ( 5.34%) -1.26949 ( 94.66%) -1.30107 6 32.20 -1.69616 ( 14.68%) -1.18689 ( 85.32%) -1.26164 7 33.67 -1.66976 ( 17.06%) -1.17366 ( 82.94%) -1.25829 8 38.91 -1.58436 ( 26.83%) -1.13085 ( 73.17%) -1.25252 9 41.60 -1.54485 ( 32.39%) -1.11104 ( 67.61%) -1.25156 10 48.93 -1.44908 ( 47.83%) -1.06296 ( 52.17%) -1.24766 11 56.23 -1.36707 ( 61.54%) -1.02174 ( 38.46%) -1.23425 12 56.76 -1.36156 ( 62.42%) -1.01896 ( 37.58%) -1.23281 13 69.11 -1.24579 ( 78.50%) -0.96064 ( 21.50%) -1.18448 14 72.65 -1.21651 ( 81.68%) -0.94586 ( 18.32%) -1.16692 15 77.31 -1.18006 ( 85.11%) -0.92743 ( 14.89%) -1.14245 16 81.01 -1.15275 ( 87.33%) -0.91361 ( 12.67%) -1.12244 17 84.41 -1.12867 ( 89.04%) -0.90141 ( 10.96%) -1.10376 18 90.15 -1.09030 ( 91.35%) -0.88194 ( 8.65%) -1.07228 19 97.98 -1.04176 ( 93.65%) -0.85725 ( 6.35%) -1.03004 20 105.23 -1.00030 ( 95.15%) -0.83610 ( 4.85%) -0.99233 21 110.81 -0.97040 ( 96.02%) -0.82081 ( 3.98%) -0.96444 22 115.32 -0.94734 ( 96.59%) -0.80899 ( 3.41%) -0.94262 23 128.59 -0.88461 ( 97.77%) -0.77671 ( 2.23%) -0.88220 24 137.02 -0.84825 ( 98.26%) -0.75790 ( 1.74%) -0.84668 25 137.27 -0.84723 ( 98.27%) -0.75737 ( 1.73%) -0.84568 26 143.85 -0.82053 ( 98.56%) -0.74350 ( 1.44%) -0.81942 27 154.39 -0.78037 ( 98.91%) -0.72254 ( 1.09%) -0.77974 28 155.48 -0.77638 ( 98.94%) -0.72045 ( 1.06%) -0.77579 29 160.44 -0.75868 ( 99.07%) -0.71117 ( 0.93%) -0.75824 30 165.89 -0.73988 ( 99.18%) -0.70127 ( 0.82%) -0.73956 31 180.50 -0.69266 ( 99.41%) -0.67625 ( 0.59%) -0.69256 32 184.90 -0.67930 ( 99.47%) -0.66913 ( 0.53%) -0.67924 33 191.32 -0.66040 ( 99.54%) -0.65901 ( 0.46%) -0.66039 34 198.89 -0.63904 ( 99.60%) -0.64752 ( 0.40%) -0.63907 35 210.84 -0.60716 ( 99.68%) -0.63024 ( 0.32%) -0.60723 36 213.87 -0.59939 ( 99.70%) -0.62600 ( 0.30%) -0.59947 37 217.10 -0.59129 ( 99.72%) -0.62157 ( 0.28%) -0.59137 38 227.66 -0.56569 ( 99.77%) -0.60750 ( 0.23%) -0.56579 39 229.36 -0.56171 ( 99.77%) -0.60530 ( 0.23%) -0.56181 40 236.88 -0.54449 ( 99.80%) -0.59574 ( 0.20%) -0.54459 41 240.78 -0.53581 ( 99.81%) -0.59090 ( 0.19%) -0.53591 42 248.82 -0.51846 ( 99.84%) -0.58117 ( 0.16%) -0.51856 43 256.14 -0.50326 ( 99.86%) -0.57258 ( 0.14%) -0.50336 44 260.58 -0.49430 ( 99.86%) -0.56749 ( 0.14%) -0.49440 45 263.79 -0.48794 ( 99.87%) -0.56386 ( 0.13%) -0.48804 46 277.29 -0.46223 ( 99.89%) -0.54908 ( 0.11%) -0.46232 47 288.97 -0.44126 ( 99.91%) -0.53685 ( 0.09%) -0.44134 48 290.65 -0.43833 ( 99.91%) -0.53513 ( 0.09%) -0.43841 49 298.70 -0.42461 ( 99.92%) -0.52704 ( 0.08%) -0.42469 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.181E+24 29559.725 177.602 186.906 ROT 0.828E+08 888.752 2.981 39.213 INT 0.150E+32 30448.477 180.583 226.119 TR 0.208E+29 1481.254 4.968 45.790 TOT 31929.7313 185.5515 271.9099 1137.6710 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.508833E-01 0.103418E+01 0.129193E+00 0.904986E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -140.930648156442 Eh :: ::.................................................:: :: total energy -141.835633792159 Eh :: :: zero point energy 0.983295534654 Eh :: :: G(RRHO) w/o ZPVE -0.078309898937 Eh :: :: G(RRHO) contrib. 0.904985635717 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -141.835633792159 Eh | | TOTAL ENTHALPY -140.801454991859 Eh | | TOTAL FREE ENERGY -140.930648156442 Eh | | GRADIENT NORM 0.000248406973 Eh/α | | HOMO-LUMO GAP 0.812063999524 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:33:36.276 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 43.133 sec * cpu-time: 0 d, 0 h, 8 min, 26.575 sec * ratio c/w: 11.745 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.345 sec * cpu-time: 0 d, 0 h, 0 min, 4.068 sec * ratio c/w: 11.804 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 10.685 sec * cpu-time: 0 d, 0 h, 2 min, 5.355 sec * ratio c/w: 11.732 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 31.784 sec * cpu-time: 0 d, 0 h, 6 min, 14.525 sec * ratio c/w: 11.784 speedup