----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 09:43:40.553 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 1 --ohess -- orca.xyz hostname : node305 coordinate file : orca.xyz omp threads : 8 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 191 : : # atomic orbitals 190 : : # shells 120 : : # electrons 191 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? true : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -102.6355474 -0.102636E+03 0.476E-05 1.15 0.0 T 2 -102.6355474 -0.133582E-11 0.611E-05 1.15 176.5 T 3 -102.6355474 -0.195826E-10 0.268E-05 1.15 402.5 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7067574 -19.2318 ... ... ... ... 90 2.0000 -0.4085355 -11.1168 91 2.0000 -0.4020025 -10.9390 92 2.0000 -0.4002851 -10.8923 93 2.0000 -0.3892516 -10.5921 94 2.0000 -0.3795756 -10.3288 95 2.0000 -0.3671331 -9.9902 96 1.0000 -0.3283869 -8.9359 (HOMO) 97 -0.2861410 -7.7863 (LUMO) 98 -0.2403341 -6.5398 99 -0.2224576 -6.0534 100 -0.2152705 -5.8578 101 -0.2141885 -5.8284 ... ... ... 190 2.0563270 55.9555 ------------------------------------------------------------- HL-Gap 0.0422459 Eh 1.1496 eV Fermi-level -0.3275120 Eh -8.9121 eV SCC (total) 0 d, 0 h, 0 min, 0.091 sec SCC setup ... 0 min, 0.003 sec ( 3.721%) Dispersion ... 0 min, 0.002 sec ( 2.462%) classical contributions ... 0 min, 0.000 sec ( 0.467%) integral evaluation ... 0 min, 0.011 sec ( 11.638%) iterations ... 0 min, 0.030 sec ( 32.911%) molecular gradient ... 0 min, 0.043 sec ( 47.515%) printout ... 0 min, 0.001 sec ( 1.246%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -101.301710706522 Eh :: :: total w/o Gsasa/hb -101.274689797067 Eh :: :: gradient norm 0.079566984534 Eh/a0 :: :: HOMO-LUMO gap 1.149569433136 eV :: ::.................................................:: :: SCC energy -102.635547426641 Eh :: :: -> isotropic ES 0.122303301323 Eh :: :: -> anisotropic ES 0.018319776174 Eh :: :: -> anisotropic XC 0.065460624455 Eh :: :: -> dispersion -0.111204102895 Eh :: :: -> Gsolv -0.069771811000 Eh :: :: -> Gelec -0.042750901545 Eh :: :: -> Gsasa -0.031544789327 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.326971530438 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000001077744 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 258 : : ANC micro-cycles 20 : : degrees of freedom 252 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.8860168406982706E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010034 0.010043 0.010136 0.010291 0.010569 0.010622 0.010843 0.010937 0.011154 0.011212 0.011539 Highest eigenvalues 1.462505 1.464307 1.472288 1.824960 1.828236 1.832536 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -102.6355474 -0.102636E+03 0.178E-05 1.15 0.0 T 2 -102.6355474 -0.130740E-11 0.229E-05 1.15 470.8 T 3 -102.6355474 -0.288480E-11 0.950E-06 1.15 1134.5 T SCC iter. ... 0 min, 0.024 sec gradient ... 0 min, 0.043 sec * total energy : -101.3017107 Eh change -0.4689582E-11 Eh gradient norm : 0.0795669 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3469940 α lambda -0.1487241E-01 maximum displ.: 0.0958445 α in ANC's #71, #51, #168, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -102.7108429 -0.102711E+03 0.161E-01 1.25 0.0 T 2 -102.7108269 0.159835E-04 0.198E-01 1.24 1.0 T 3 -102.7109981 -0.171249E-03 0.910E-02 1.25 1.0 T 4 -102.7109633 0.348148E-04 0.498E-02 1.24 1.0 T 5 -102.7110161 -0.527738E-04 0.191E-02 1.24 1.0 T 6 -102.7110191 -0.298298E-05 0.980E-03 1.24 1.1 T 7 -102.7110191 -0.167424E-07 0.607E-03 1.24 1.8 T 8 -102.7110198 -0.668113E-06 0.290E-03 1.24 3.7 T 9 -102.7110199 -0.793084E-07 0.127E-03 1.24 8.5 T 10 -102.7110199 -0.881212E-08 0.946E-04 1.24 11.4 T 11 -102.7110199 -0.493401E-08 0.347E-04 1.24 31.0 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.043 sec * total energy : -101.3116170 Eh change -0.9906312E-02 Eh gradient norm : 0.0306290 Eh/α predicted -0.8332951E-02 ( -15.88%) displ. norm : 0.3559114 α lambda -0.4325619E-02 maximum displ.: 0.1210141 α in ANC's #12, #14, #71, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -102.7465537 -0.102747E+03 0.105E-01 1.29 0.0 T 2 -102.7464968 0.568999E-04 0.166E-01 1.28 1.0 T 3 -102.7466165 -0.119679E-03 0.457E-02 1.29 1.0 T 4 -102.7466149 0.162081E-05 0.313E-02 1.28 1.0 T 5 -102.7466205 -0.562755E-05 0.127E-02 1.29 1.0 T 6 -102.7466208 -0.335608E-06 0.452E-03 1.29 2.4 T 7 -102.7466211 -0.306008E-06 0.251E-03 1.29 4.3 T 8 -102.7466212 -0.170799E-07 0.209E-03 1.29 5.2 T 9 -102.7466212 -0.237761E-07 0.771E-04 1.29 14.0 T 10 -102.7466212 -0.152500E-07 0.512E-04 1.29 21.0 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.043 sec * total energy : -101.3142686 Eh change -0.2651588E-02 Eh gradient norm : 0.0100057 Eh/α predicted -0.2442678E-02 ( -7.88%) displ. norm : 0.3328367 α lambda -0.1397108E-02 maximum displ.: 0.1687611 α in ANC's #12, #14, #13, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -102.7501901 -0.102750E+03 0.612E-02 1.33 0.0 T 2 -102.7501799 0.102518E-04 0.855E-02 1.32 1.0 T 3 -102.7502063 -0.264251E-04 0.305E-02 1.33 1.0 T 4 -102.7502054 0.920034E-06 0.153E-02 1.33 1.0 T 5 -102.7502080 -0.262978E-05 0.942E-03 1.33 1.1 T 6 -102.7502087 -0.669247E-06 0.195E-03 1.33 5.5 T 7 -102.7502087 0.459892E-09 0.176E-03 1.33 6.1 T 8 -102.7502087 -0.334591E-07 0.603E-04 1.33 17.9 T 9 -102.7502087 -0.774520E-09 0.378E-04 1.33 28.5 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.043 sec * total energy : -101.3151776 Eh change -0.9089534E-03 Eh gradient norm : 0.0087142 Eh/α predicted -0.7760571E-03 ( -14.62%) displ. norm : 0.4670214 α lambda -0.1352179E-02 maximum displ.: 0.2539916 α in ANC's #12, #14, #13, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -102.7454004 -0.102745E+03 0.111E-01 1.37 0.0 T 2 -102.7452647 0.135709E-03 0.217E-01 1.35 1.0 T 3 -102.7454441 -0.179429E-03 0.304E-02 1.36 1.0 T 4 -102.7454361 0.807469E-05 0.250E-02 1.36 1.0 T 5 -102.7454453 -0.925358E-05 0.112E-02 1.36 1.0 T 6 -102.7454453 -0.239133E-08 0.316E-03 1.36 3.4 T 7 -102.7454458 -0.447023E-06 0.176E-03 1.36 6.1 T 8 -102.7454458 -0.769095E-07 0.117E-03 1.36 9.2 T 9 -102.7454458 -0.599981E-08 0.470E-04 1.36 22.9 T 10 -102.7454458 -0.179804E-08 0.207E-04 1.36 52.1 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.043 sec * total energy : -101.3160348 Eh change -0.8572597E-03 Eh gradient norm : 0.0112245 Eh/α predicted -0.8235500E-03 ( -3.93%) displ. norm : 0.3909980 α lambda -0.8737540E-03 maximum displ.: 0.2246513 α in ANC's #12, #14, #13, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -102.7405094 -0.102741E+03 0.512E-02 1.37 0.0 T 2 -102.7405100 -0.608951E-06 0.456E-02 1.37 1.0 T 3 -102.7405139 -0.389789E-05 0.402E-02 1.38 1.0 T 4 -102.7405143 -0.368559E-06 0.121E-02 1.37 1.0 T 5 -102.7405179 -0.367465E-05 0.480E-03 1.37 2.2 T 6 -102.7405184 -0.452799E-06 0.267E-03 1.37 4.0 T 7 -102.7405184 -0.416015E-07 0.116E-03 1.37 9.3 T 8 -102.7405185 -0.266826E-07 0.435E-04 1.37 24.8 T 9 -102.7405185 -0.144341E-08 0.302E-04 1.37 35.7 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.043 sec * total energy : -101.3166889 Eh change -0.6540795E-03 Eh gradient norm : 0.0097877 Eh/α predicted -0.5036659E-03 ( -23.00%) displ. norm : 0.4407313 α lambda -0.8419685E-03 maximum displ.: 0.2446086 α in ANC's #12, #14, #18, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -102.7387463 -0.102739E+03 0.583E-02 1.38 0.0 T 2 -102.7387527 -0.637695E-05 0.419E-02 1.38 1.0 T 3 -102.7387431 0.956816E-05 0.601E-02 1.39 1.0 T 4 -102.7387547 -0.116199E-04 0.102E-02 1.38 1.1 T 5 -102.7387571 -0.241563E-05 0.585E-03 1.38 1.8 T 6 -102.7387577 -0.600479E-06 0.320E-03 1.38 3.4 T 7 -102.7387578 -0.270247E-07 0.121E-03 1.38 8.9 T 8 -102.7387578 -0.234148E-07 0.744E-04 1.38 14.5 T 9 -102.7387578 -0.890428E-08 0.525E-04 1.38 20.6 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.043 sec * total energy : -101.3172709 Eh change -0.5820021E-03 Eh gradient norm : 0.0076653 Eh/α predicted -0.5027574E-03 ( -13.62%) displ. norm : 0.3898282 α lambda -0.5497800E-03 maximum displ.: 0.2058944 α in ANC's #12, #8, #18, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -102.7420421 -0.102742E+03 0.526E-02 1.40 0.0 T 2 -102.7420421 0.339621E-07 0.449E-02 1.40 1.0 T 3 -102.7420424 -0.329861E-06 0.444E-02 1.40 1.0 T 4 -102.7420467 -0.432038E-05 0.119E-02 1.40 1.0 T 5 -102.7420488 -0.204998E-05 0.629E-03 1.40 1.7 T 6 -102.7420488 -0.897885E-07 0.219E-03 1.40 4.9 T 7 -102.7420489 -0.694517E-07 0.108E-03 1.40 10.0 T 8 -102.7420489 -0.120706E-07 0.631E-04 1.40 17.1 T 9 -102.7420489 0.179358E-08 0.287E-04 1.40 37.5 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.043 sec * total energy : -101.3176431 Eh change -0.3722031E-03 Eh gradient norm : 0.0070044 Eh/α predicted -0.3166645E-03 ( -14.92%) displ. norm : 0.3226788 α lambda -0.3627432E-03 maximum displ.: 0.1503013 α in ANC's #12, #8, #4, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -102.7462629 -0.102746E+03 0.508E-02 1.41 0.0 T 2 -102.7462598 0.307958E-05 0.542E-02 1.41 1.0 T 3 -102.7462659 -0.607407E-05 0.308E-02 1.41 1.0 T 4 -102.7462665 -0.620878E-06 0.156E-02 1.41 1.0 T 5 -102.7462674 -0.946837E-06 0.451E-03 1.41 2.4 T 6 -102.7462675 -0.956148E-07 0.150E-03 1.41 7.2 T 7 -102.7462676 -0.221076E-07 0.106E-03 1.41 10.2 T 8 -102.7462676 -0.510060E-08 0.492E-04 1.41 21.9 T 9 -102.7462676 0.252115E-09 0.176E-04 1.41 61.4 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.043 sec * total energy : -101.3179111 Eh change -0.2680436E-03 Eh gradient norm : 0.0054050 Eh/α predicted -0.2002609E-03 ( -25.29%) displ. norm : 0.3455578 α lambda -0.3180381E-03 maximum displ.: 0.1518018 α in ANC's #8, #12, #4, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -102.7485647 -0.102749E+03 0.585E-02 1.42 0.0 T 2 -102.7485517 0.129756E-04 0.775E-02 1.43 1.0 T 3 -102.7485715 -0.197694E-04 0.291E-02 1.42 1.0 T 4 -102.7485691 0.236107E-05 0.225E-02 1.42 1.0 T 5 -102.7485725 -0.338669E-05 0.411E-03 1.43 2.6 T 6 -102.7485725 -0.131324E-07 0.205E-03 1.43 5.3 T 7 -102.7485726 -0.112926E-06 0.876E-04 1.43 12.3 T 8 -102.7485726 0.632505E-08 0.679E-04 1.43 15.9 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.043 sec * total energy : -101.3181489 Eh change -0.2377551E-03 Eh gradient norm : 0.0050363 Eh/α predicted -0.1780192E-03 ( -25.13%) displ. norm : 0.3377532 α lambda -0.2946414E-03 maximum displ.: 0.1640970 α in ANC's #8, #4, #5, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -102.7495442 -0.102750E+03 0.684E-02 1.43 0.0 T 2 -102.7495214 0.227700E-04 0.106E-01 1.44 1.0 T 3 -102.7495539 -0.325036E-04 0.279E-02 1.44 1.0 T 4 -102.7495503 0.357856E-05 0.249E-02 1.44 1.0 T 5 -102.7495546 -0.421330E-05 0.339E-03 1.44 3.2 T 6 -102.7495546 -0.511448E-07 0.146E-03 1.44 7.4 T 7 -102.7495547 -0.672284E-07 0.842E-04 1.44 12.8 T 8 -102.7495547 -0.390295E-08 0.720E-04 1.44 15.0 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.043 sec * total energy : -101.3183470 Eh change -0.1981146E-03 Eh gradient norm : 0.0043899 Eh/α predicted -0.1641288E-03 ( -17.15%) displ. norm : 0.3346693 α lambda -0.2130606E-03 maximum displ.: 0.1657496 α in ANC's #8, #4, #5, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -102.7459036 -0.102746E+03 0.668E-02 1.44 0.0 T 2 -102.7458813 0.222794E-04 0.102E-01 1.45 1.0 T 3 -102.7459175 -0.362034E-04 0.276E-02 1.45 1.0 T 4 -102.7459118 0.566724E-05 0.267E-02 1.45 1.0 T 5 -102.7459181 -0.626409E-05 0.563E-03 1.45 1.9 T 6 -102.7459181 -0.177703E-07 0.262E-03 1.45 4.1 T 7 -102.7459183 -0.222138E-06 0.918E-04 1.45 11.8 T 8 -102.7459183 0.108191E-07 0.904E-04 1.45 11.9 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.043 sec * total energy : -101.3184644 Eh change -0.1174162E-03 Eh gradient norm : 0.0050964 Eh/α predicted -0.1184625E-03 ( 0.89%) displ. norm : 0.1687111 α lambda -0.1506313E-03 maximum displ.: 0.0662498 α in ANC's #8, #4, #10, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -102.7466834 -0.102747E+03 0.344E-02 1.45 0.0 T 2 -102.7466779 0.548541E-05 0.568E-02 1.45 1.0 T 3 -102.7466862 -0.836649E-05 0.123E-02 1.45 1.0 T 4 -102.7466853 0.974038E-06 0.125E-02 1.45 1.0 T 5 -102.7466864 -0.111715E-05 0.190E-03 1.45 5.7 T 6 -102.7466864 -0.361396E-07 0.985E-04 1.45 10.9 T 7 -102.7466864 -0.999974E-08 0.650E-04 1.45 16.6 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.043 sec * total energy : -101.3185353 Eh change -0.7084410E-04 Eh gradient norm : 0.0038300 Eh/α predicted -0.7745970E-04 ( 9.34%) displ. norm : 0.1433049 α lambda -0.1060325E-03 maximum displ.: 0.0647488 α in ANC's #8, #4, #1, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -102.7449322 -0.102745E+03 0.287E-02 1.45 0.0 T 2 -102.7449290 0.321588E-05 0.373E-02 1.46 1.0 T 3 -102.7449348 -0.581930E-05 0.144E-02 1.46 1.0 T 4 -102.7449338 0.104499E-05 0.104E-02 1.46 1.0 T 5 -102.7449352 -0.136089E-05 0.319E-03 1.46 3.4 T 6 -102.7449351 0.160032E-07 0.146E-03 1.46 7.4 T 7 -102.7449352 -0.682075E-07 0.496E-04 1.46 21.7 T 8 -102.7449352 0.113255E-08 0.383E-04 1.46 28.2 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.043 sec * total energy : -101.3185912 Eh change -0.5587460E-04 Eh gradient norm : 0.0030225 Eh/α predicted -0.5410538E-04 ( -3.17%) displ. norm : 0.0709878 α lambda -0.4975570E-04 maximum displ.: 0.0272678 α in ANC's #10, #18, #3, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -102.7459745 -0.102746E+03 0.149E-02 1.45 0.0 T 2 -102.7459730 0.142927E-05 0.247E-02 1.45 1.0 T 3 -102.7459750 -0.201470E-05 0.549E-03 1.45 2.0 T 4 -102.7459749 0.137660E-06 0.415E-03 1.45 2.6 T 5 -102.7459751 -0.177596E-06 0.164E-03 1.45 6.6 T 6 -102.7459751 -0.139238E-07 0.436E-04 1.45 24.7 T 7 -102.7459751 -0.212735E-08 0.241E-04 1.45 44.8 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.043 sec * total energy : -101.3186271 Eh change -0.3590514E-04 Eh gradient norm : 0.0020276 Eh/α predicted -0.2500543E-04 ( -30.36%) displ. norm : 0.1123839 α lambda -0.4178642E-04 maximum displ.: 0.0485830 α in ANC's #10, #4, #1, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -102.7467139 -0.102747E+03 0.188E-02 1.46 0.0 T 2 -102.7467127 0.120714E-05 0.239E-02 1.46 1.0 T 3 -102.7467143 -0.161825E-05 0.967E-03 1.46 1.1 T 4 -102.7467143 0.667752E-07 0.570E-03 1.46 1.9 T 5 -102.7467145 -0.225759E-06 0.130E-03 1.46 8.3 T 6 -102.7467145 -0.128051E-07 0.525E-04 1.46 20.6 T 7 -102.7467145 -0.208838E-08 0.363E-04 1.46 29.7 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.043 sec * total energy : -101.3186542 Eh change -0.2713126E-04 Eh gradient norm : 0.0017840 Eh/α predicted -0.2115824E-04 ( -22.02%) displ. norm : 0.1486014 α lambda -0.2348168E-04 maximum displ.: 0.0626468 α in ANC's #10, #4, #8, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -102.7472091 -0.102747E+03 0.214E-02 1.46 0.0 T 2 -102.7472084 0.745798E-06 0.220E-02 1.46 1.0 T 3 -102.7472092 -0.840656E-06 0.138E-02 1.46 1.0 T 4 -102.7472094 -0.177201E-06 0.574E-03 1.46 1.9 T 5 -102.7472096 -0.216575E-06 0.131E-03 1.46 8.2 T 6 -102.7472096 -0.132238E-07 0.410E-04 1.46 26.3 T 7 -102.7472096 -0.133562E-08 0.309E-04 1.46 34.9 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.043 sec * total energy : -101.3186702 Eh change -0.1600921E-04 Eh gradient norm : 0.0017134 Eh/α predicted -0.1186073E-04 ( -25.91%) displ. norm : 0.0768602 α lambda -0.1540002E-04 maximum displ.: 0.0347992 α in ANC's #1, #8, #4, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -102.7471086 -0.102747E+03 0.143E-02 1.46 0.0 T 2 -102.7471082 0.364085E-06 0.157E-02 1.46 1.0 T 3 -102.7471087 -0.454028E-06 0.858E-03 1.46 1.3 T 4 -102.7471087 -0.765750E-07 0.200E-03 1.46 5.4 T 5 -102.7471088 -0.399574E-07 0.989E-04 1.46 10.9 T 6 -102.7471088 -0.303227E-08 0.227E-04 1.46 47.6 T SCC iter. ... 0 min, 0.044 sec gradient ... 0 min, 0.043 sec * total energy : -101.3186816 Eh change -0.1137331E-04 Eh gradient norm : 0.0011729 Eh/α predicted -0.7723963E-05 ( -32.09%) displ. norm : 0.0443015 α lambda -0.8622009E-05 maximum displ.: 0.0179654 α in ANC's #1, #6, #3, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -102.7466055 -0.102747E+03 0.900E-03 1.46 0.0 T 2 -102.7466050 0.501337E-06 0.150E-02 1.46 1.0 T 3 -102.7466057 -0.694006E-06 0.331E-03 1.46 3.3 T 4 -102.7466057 0.512451E-07 0.226E-03 1.46 4.8 T 5 -102.7466057 -0.628781E-07 0.695E-04 1.46 15.5 T 6 -102.7466057 -0.183219E-08 0.294E-04 1.46 36.7 T SCC iter. ... 0 min, 0.043 sec gradient ... 0 min, 0.043 sec * total energy : -101.3186896 Eh change -0.8062297E-05 Eh gradient norm : 0.0008165 Eh/α predicted -0.4319638E-05 ( -46.42%) displ. norm : 0.0586547 α lambda -0.6407746E-05 maximum displ.: 0.0279070 α in ANC's #3, #1, #6, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -102.7466265 -0.102747E+03 0.832E-03 1.46 0.0 T 2 -102.7466263 0.143121E-06 0.939E-03 1.46 1.1 T 3 -102.7466265 -0.190598E-06 0.470E-03 1.46 2.3 T 4 -102.7466265 -0.169823E-08 0.243E-03 1.46 4.4 T 5 -102.7466266 -0.299462E-07 0.341E-04 1.46 31.6 T 6 -102.7466266 -0.170994E-08 0.133E-04 1.46 81.2 T SCC iter. ... 0 min, 0.044 sec gradient ... 0 min, 0.043 sec * total energy : -101.3186961 Eh change -0.6425094E-05 Eh gradient norm : 0.0007581 Eh/α predicted -0.3213530E-05 ( -49.98%) displ. norm : 0.0802756 α lambda -0.6292140E-05 maximum displ.: 0.0410712 α in ANC's #3, #1, #6, ... * RMSD in coord.: 0.3848596 α energy gain -0.1698535E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0303524414600706E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010453 0.010510 0.010553 0.010639 0.010761 0.011108 0.011398 0.011436 0.011535 0.011802 0.012032 Highest eigenvalues 1.522138 1.524213 1.526114 1.912711 1.919369 1.920773 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -102.7466244 -0.102747E+03 0.932E-03 1.46 0.0 T 2 -102.7466244 0.375153E-07 0.695E-03 1.46 1.6 T 3 -102.7466243 0.118533E-06 0.808E-03 1.46 1.3 T 4 -102.7466244 -0.188759E-06 0.214E-03 1.46 5.0 T 5 -102.7466245 -0.303165E-07 0.447E-04 1.46 24.1 T 6 -102.7466245 -0.940560E-09 0.174E-04 1.46 62.0 T SCC iter. ... 0 min, 0.044 sec gradient ... 0 min, 0.043 sec * total energy : -101.3187020 Eh change -0.5904718E-05 Eh gradient norm : 0.0006690 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0149850 α lambda -0.4735546E-06 maximum displ.: 0.0065189 α in ANC's #2, #3, #4, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -102.7467876 -0.102747E+03 0.315E-03 1.46 0.0 T 2 -102.7467876 0.112658E-07 0.341E-03 1.46 3.2 T 3 -102.7467876 -0.228537E-07 0.188E-03 1.46 5.7 T 4 -102.7467876 -0.451377E-08 0.662E-04 1.46 16.3 T 5 -102.7467876 -0.193162E-08 0.250E-04 1.46 43.1 T SCC iter. ... 0 min, 0.037 sec gradient ... 0 min, 0.043 sec * total energy : -101.3187039 Eh change -0.1917159E-05 Eh gradient norm : 0.0003228 Eh/α predicted -0.1121960E-05 ( -41.48%) displ. norm : 0.0268140 α lambda -0.2257611E-05 maximum displ.: 0.0127653 α in ANC's #2, #3, #4, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 22 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0169932 Eh -10.6634 kcal/mol total RMSD : 0.3849073 a0 0.2037 Å total power (kW/mol): -2.0279805 (step) -15.0923 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 2.956 sec optimizer setup ... 0 min, 0.001 sec ( 0.046%) model hessian ... 0 min, 0.447 sec ( 15.135%) ANC generation ... 0 min, 0.014 sec ( 0.488%) coordinate transformation ... 0 min, 0.001 sec ( 0.032%) single point calculation ... 0 min, 2.465 sec ( 83.371%) optimization log ... 0 min, 0.010 sec ( 0.347%) hessian update ... 0 min, 0.001 sec ( 0.034%) rational function ... 0 min, 0.010 sec ( 0.331%) ================ final structure: ================ 86 xtb: 6.5.1 (b24c23e) N -3.88922285382465 -3.41060343407045 2.52445710245606 C -3.86066828357013 -4.10540609543261 1.24096249019969 C -3.12341206579501 -5.42916278516592 1.39015884558997 N -3.71669524730835 -6.12827075869414 2.52943801965450 C -4.93549715912501 -6.84710861638319 2.14926361436392 C -5.85975700331994 -6.76985721069492 3.36364595749878 N -5.90599238959695 -5.37534418155509 3.76555458824565 Mo -4.17330046257982 -4.51336352235275 4.12069505637208 N -2.35561610717145 -5.12982484825158 4.57471410063438 C -1.74709718546218 -6.28492479535486 3.92840726039054 C -2.78494578803176 -7.06797180157274 3.14372889746557 H -1.29795685168074 -6.96672064965771 4.66054733844469 H -0.94159568052184 -5.96010647660086 3.25310501812484 H -3.34742113222615 -7.71102110658233 3.82742896554230 H -2.30173565297399 -7.70463956152783 2.38938464074381 H -6.84208783808865 -7.16819317957299 3.11099575993440 H -5.46800072488212 -7.39021079239884 4.18163966999206 H -5.41087713384435 -6.33952068717771 1.30821131412865 H -4.71916700111155 -7.88126962262762 1.85577946781476 H -3.35098492806626 -3.52260322779231 0.47239621456809 H -4.88693852264711 -4.28326476202040 0.88783598475765 H -2.07229378958060 -5.21859900825624 1.60484047781257 H -3.18288215101447 -6.02992319712259 0.47304104582064 C -1.63076648813596 0.37764862154204 1.07291976696885 C -1.51150667295624 -0.44240888528461 2.10692383970436 C -0.75271716050301 -0.04636867050912 3.33919863311174 C -2.06271886458687 -1.84552235125984 2.07950466084694 C -3.58935923757359 -1.98033781752599 2.37243079576979 C -4.43623648987286 -1.34031008201490 1.25556077138391 C -3.92151647308395 -1.20549192258108 3.64846290934510 C -7.84727591175138 -7.45058277327961 5.88879469307167 C -7.93517443291608 -6.14018642267646 5.71029551388276 C -7.71108096994336 -5.18707434017197 6.84563961301714 C -8.33914730054695 -5.55190541773992 4.38448689445255 C -7.23490243975882 -4.78613814077227 3.58222450026143 C -7.64987927686767 -4.81078163800716 2.09402075937098 C -7.23682899659011 -3.31017967749799 3.98859129931218 C -3.43005609219144 -4.76554954573448 8.51918130115983 C -3.07079494113899 -5.54833082958269 7.50886970386810 C -4.03333483764762 -6.51361894915067 6.88018996450001 C -1.67626691256464 -5.52833374196993 6.94860128400965 C -1.48569242262722 -4.65682993827542 5.66617750361548 C 0.01212773647157 -4.71900198366913 5.28452030959355 C -1.73619009712446 -3.18680200547394 6.01792017334314 H -1.22843887089609 1.37699015239680 1.09207315745088 H -2.13183260444218 0.09218926947686 0.16395054038411 H -1.34219124153932 -0.20160721739395 4.23967612775638 H -0.45676915110460 0.99870648081200 3.29295147741357 H 0.15090032543321 -0.65110888639550 3.42316142977957 H -1.54576434622181 -2.45506325793658 2.82596432167450 H -1.85579414024342 -2.27057468470890 1.09619377918313 H -4.34799588619638 -0.25953285401578 1.31247644002079 H -5.48275740857338 -1.60544698626603 1.39023233192426 H -4.12879958408908 -1.64237736846401 0.25940171357787 H -4.99218001076727 -1.22903642816909 3.83991798816113 H -3.38326544026282 -1.60513554344339 4.50190885760144 H -3.63554674989636 -0.16578089185902 3.51121003087399 H -8.03713072504685 -8.15736723872545 5.09851273710008 H -7.59950607227311 -7.87859562839531 6.84610368422088 H -8.53877841454837 -4.48344001415508 6.92089090937893 H -6.79487333958642 -4.61957471408951 6.68702395721420 H -7.62845980231873 -5.72370834934446 7.78789616014538 H -8.73538054644452 -6.35692834832218 3.76342667824446 H -9.15732876800553 -4.84868412840605 4.55293428297027 H -7.66945192939990 -5.81541201755065 1.68146648086453 H -6.96681842823511 -4.19796288654054 1.50969380378789 H -8.65004082447351 -4.39613806465712 1.99280341209982 H -8.17635804970769 -2.85358612668957 3.68418015560332 H -7.13740550085353 -3.18508497489972 5.06155442232573 H -6.42123915809885 -2.79700442929529 3.47900414519435 H -4.42079608603762 -4.79621834332220 8.94364283487517 H -2.74189456489558 -4.08068683951255 8.98441947035182 H -4.30176717276201 -6.16746492055739 5.86254197890196 H -3.58153632305420 -7.50118515924956 6.79740979914146 H -4.94408119838334 -6.59613436806801 7.46862284761224 H -0.99322467926777 -5.13803088367504 7.70366009615764 H -1.37036094924248 -6.55282357402222 6.72624302785323 H 0.39261082500117 -5.73299215002411 5.20984889393218 H 0.59600819546111 -4.21311792724333 6.04868858990050 H 0.18160873101411 -4.20663707862162 4.34003520408633 H -2.71919359499150 -3.02700826571118 6.44870907165577 H -1.00099590636071 -2.86477615936415 6.75199272895627 H -1.61149044327664 -2.57530157285062 5.12737803396632 N -4.72578399426035 -3.46909349124528 5.61715921766644 H -4.99983964448381 -2.49517557202040 5.71928299260633 H -4.81616629233750 -3.87598072496819 6.55138446623777 Bond Distances (Angstroems) --------------------------- N1-C2=1.4598 N1-Mo8=1.9608 N1-C28=1.4692 C2-N1=1.4598 C2-C3=1.5225 C2-H20=1.0909 C2-H21=1.0998 C3-C2=1.5225 C3-N4=1.4624 C3-H22=1.0933 C3-H23=1.0980 N4-C3=1.4624 N4-C5=1.4652 N4-Mo8=2.3127 N4-C11=1.4590 C5-N4=1.4652 C5-C6=1.5281 C5-H18=1.0913 C5-H19=1.0965 C6-C5=1.5281 C6-N7=1.4520 C6-H16=1.0897 C6-H17=1.0988 N7-C6=1.4520 N7-Mo8=1.9676 N7-C35=1.4652 Mo8-N1=1.9608 Mo8-N4=2.3127 Mo8-N7=1.9676 Mo8-N9=1.9723 Mo8-N84=1.9066 N9-Mo8=1.9723 N9-C10=1.4568 N9-C42=1.4737 C10-N9=1.4568 C10-C11=1.5186 C10-H12=1.0966 C10-H13=1.1002 C11-N4=1.4590 C11-C10=1.5186 C11-H14=1.0942 C11-H15=1.0990 H12-C10=1.0966 H13-C10=1.1002 H14-C11=1.0942 H15-C11=1.0990 H16-C6=1.0897 H17-C6=1.0988 H18-C5=1.0913 H19-C5=1.0965 H20-C2=1.0909 H21-C2=1.0998 H22-C3=1.0933 H23-C3=1.0980 C24-C25=1.3251 C24-H45=1.0775 C24-H46=1.0765 C25-C24=1.3251 C25-C26=1.5004 C25-C27=1.5078 C26-C25=1.5004 C26-H47=1.0874 C26-H48=1.0872 C26-H49=1.0905 C27-C25=1.5078 C27-C28=1.5603 C27-H50=1.0936 C27-H51=1.0910 C28-N1=1.4692 C28-C27=1.5603 C28-C29=1.5409 C28-C30=1.5294 C29-C28=1.5409 C29-H52=1.0859 C29-H53=1.0880 C29-H54=1.0854 C30-C28=1.5294 C30-H55=1.0879 C30-H56=1.0853 C30-H57=1.0870 C31-C32=1.3254 C31-H58=1.0771 C31-H59=1.0775 C32-C31=1.3254 C32-C33=1.4992 C32-C34=1.5057 C33-C32=1.4992 C33-H60=1.0890 C33-H61=1.0893 C33-H62=1.0875 C34-C32=1.5057 C34-C35=1.5651 C34-H63=1.0912 C34-H64=1.0919 C35-N7=1.4652 C35-C34=1.5651 C35-C36=1.5452 C35-C37=1.5309 C36-C35=1.5452 C36-H65=1.0862 C36-H66=1.0879 C36-H67=1.0874 C37-C35=1.5309 C37-H68=1.0881 C37-H69=1.0848 C37-H70=1.0901 C38-C39=1.3276 C38-H71=1.0783 C38-H72=1.0766 C39-C38=1.3276 C39-C40=1.5012 C39-C41=1.5030 C40-C39=1.5012 C40-H73=1.1079 C40-H74=1.0892 C40-H75=1.0874 C41-C39=1.5030 C41-C42=1.5622 C41-H76=1.0904 C41-H77=1.0921 C42-N9=1.4737 C42-C41=1.5622 C42-C43=1.5469 C42-C44=1.5321 C43-C42=1.5469 C43-H78=1.0856 C43-H79=1.0866 C43-H80=1.0878 C44-C42=1.5321 C44-H81=1.0851 C44-H82=1.0877 C44-H83=1.0875 H45-C24=1.0775 H46-C24=1.0765 H47-C26=1.0874 H48-C26=1.0872 H49-C26=1.0905 H50-C27=1.0936 H51-C27=1.0910 H52-C29=1.0859 H53-C29=1.0880 H54-C29=1.0854 H55-C30=1.0879 H56-C30=1.0853 H57-C30=1.0870 H58-C31=1.0771 H59-C31=1.0775 H60-C33=1.0890 H61-C33=1.0893 H62-C33=1.0875 H63-C34=1.0912 H64-C34=1.0919 H65-C36=1.0862 H66-C36=1.0879 H67-C36=1.0874 H68-C37=1.0881 H69-C37=1.0848 H70-C37=1.0901 H71-C38=1.0783 H72-C38=1.0766 H73-C40=1.1079 H74-C40=1.0892 H75-C40=1.0874 H76-C41=1.0904 H77-C41=1.0921 H78-C43=1.0856 H79-C43=1.0866 H80-C43=1.0878 H81-C44=1.0851 H82-C44=1.0877 H83-C44=1.0875 N84-Mo8=1.9066 N84-H85=1.0169 N84-H86=1.0230 H85-N84=1.0169 H86-N84=1.0230 C H Rav=1.0891 sigma=0.0063 Rmin=1.0765 Rmax=1.1079 51 C C Rav=1.4989 sigma=0.0734 Rmin=1.3251 Rmax=1.5651 21 N H Rav=1.0199 sigma=0.0031 Rmin=1.0169 Rmax=1.0230 2 N C Rav=1.4626 sigma=0.0062 Rmin=1.4520 Rmax=1.4737 9 Mo N Rav=2.0240 sigma=0.1463 Rmin=1.9066 Rmax=2.3127 5 selected bond angles (degree) -------------------- Mo8-N1-C2=116.80 C28-N1-C2=111.62 C28-N1-Mo8=131.40 C3-C2-N1=109.70 H20-C2-N1=111.98 H20-C2-C3=107.90 H21-C2-N1=109.94 H21-C2-C3=110.04 H21-C2-H20=107.23 N4-C3-C2=107.19 H22-C3-C2=108.50 H22-C3-N4=109.22 H23-C3-C2=111.57 H23-C3-N4=111.54 H23-C3-H22=108.75 C5-N4-C3=111.71 Mo8-N4-C3=106.40 Mo8-N4-C5=110.91 C11-N4-C3=112.14 C11-N4-C5=108.94 C11-N4-Mo8=106.63 C6-C5-N4=105.79 H18-C5-N4=109.52 H18-C5-C6=108.99 H19-C5-N4=111.59 H19-C5-C6=112.32 H19-C5-H18=108.56 N7-C6-C5=106.73 H16-C6-C5=110.03 H16-C6-N7=112.74 H17-C6-C5=110.33 H17-C6-N7=110.33 H17-C6-H16=106.72 Mo8-N7-C6=116.27 C35-N7-C6=112.36 C35-N7-Mo8=130.18 N4-Mo8-N1= 78.70 N7-Mo8-N1=103.12 N7-Mo8-N4= 75.15 N9-Mo8-N1=103.28 N9-Mo8-N4= 76.01 N9-Mo8-N7=135.74 N84-Mo8-N1=111.89 N84-Mo8-N4=168.44 N84-Mo8-N7= 97.26 N84-Mo8-N9=104.93 C10-N9-Mo8=122.05 C42-N9-Mo8=127.89 C42-N9-C10=109.66 C11-C10-N9=110.65 H12-C10-N9=111.58 H12-C10-C11=107.72 H13-C10-N9=110.12 H13-C10-C11=109.60 H13-C10-H12=107.07 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=320.74 C3-C2-N1-C28=136.37 H20-C2-N1-Mo8=200.97 H20-C2-N1-C28= 16.60 H21-C2-N1-Mo8= 81.88 H21-C2-N1-C28=257.51 N4-C3-C2-N1= 51.08 N4-C3-C2-H20=173.32 N4-C3-C2-H21=290.00 H22-C3-C2-N1=293.26 H22-C3-C2-H20= 55.49 H22-C3-C2-H21=172.18 H23-C3-C2-N1=173.47 H23-C3-C2-H20=295.70 H23-C3-C2-H21= 52.39 C5-N4-C3-C2= 82.82 C5-N4-C3-H22=200.18 C5-N4-C3-H23=320.42 Mo8-N4-C3-C2=321.65 Mo8-N4-C3-H22= 79.01 Mo8-N4-C3-H23=199.25 C11-N4-C3-C2=205.43 C11-N4-C3-H22=322.80 C11-N4-C3-H23= 83.03 C6-C5-N4-C3=214.17 C6-C5-N4-Mo8=332.68 C6-C5-N4-C11= 89.74 H18-C5-N4-C3=331.50 H18-C5-N4-Mo8= 90.02 H18-C5-N4-C11=207.07 H19-C5-N4-C3= 91.74 H19-C5-N4-Mo8=210.25 H19-C5-N4-C11=327.31 N7-C6-C5-N4= 49.80 N7-C6-C5-H18=292.12 N7-C6-C5-H19=171.77 H16-C6-C5-N4=172.42 H16-C6-C5-H18= 54.74 H16-C6-C5-H19=294.40 H17-C6-C5-N4=289.91 H17-C6-C5-H18=172.23 H17-C6-C5-H19= 51.88 Mo8-N7-C6-C5=305.15 Mo8-N7-C6-H16=184.24 Mo8-N7-C6-H17= 65.04 C35-N7-C6-C5=113.98 C35-N7-C6-H16=353.07 C35-N7-C6-H17=233.87 N4-Mo8-N1-C2= 13.00 N4-Mo8-N1-C28=198.42 N7-Mo8-N1-C2=301.36 N7-Mo8-N1-C28=126.78 N9-Mo8-N1-C2= 85.51 N9-Mo8-N1-C28=270.93 N84-Mo8-N1-C2=197.85 N84-Mo8-N1-C28= 23.27 N1-Mo8-N4-C3= 15.50 N1-Mo8-N4-C5=253.83 N1-Mo8-N4-C11=135.36 N7-Mo8-N4-C3=122.51 N7-Mo8-N4-C5= 0.83 N7-Mo8-N4-C11=242.37 N9-Mo8-N4-C3=268.58 N9-Mo8-N4-C5=146.90 N9-Mo8-N4-C11= 28.43 N84-Mo8-N4-C3=172.48 N84-Mo8-N4-C5= 50.80 N84-Mo8-N4-C11=292.34 N1-Mo8-N7-C6=103.89 N1-Mo8-N7-C35=297.46 N4-Mo8-N7-C6= 29.56 N4-Mo8-N7-C35=223.12 N9-Mo8-N7-C6=338.65 N9-Mo8-N7-C35=172.21 N84-Mo8-N7-C6=218.46 N84-Mo8-N7-C35= 52.02 C10-N9-Mo8-N1=276.80 C10-N9-Mo8-N4=351.35 C10-N9-Mo8-N7= 41.99 C10-N9-Mo8-N84=159.45 C42-N9-Mo8-N1=104.77 C42-N9-Mo8-N4=179.32 C42-N9-Mo8-N7=229.97 C42-N9-Mo8-N84=347.42 C11-C10-N9-Mo8=347.64 C11-C10-N9-C42=160.96 H12-C10-N9-Mo8=227.72 H12-C10-N9-C42= 41.04 H13-C10-N9-Mo8=108.96 H13-C10-N9-C42=282.28 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 191 : : # atomic orbitals 190 : : # shells 120 : : # electrons 191 : : 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 -102.7467876 -0.102747E+03 0.885E-05 1.46 0.0 T 2 -102.7467876 0.698606E-10 0.169E-04 1.46 63.9 T 3 -102.7467876 -0.135898E-09 0.306E-05 1.46 352.3 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7100241 -19.3207 ... ... ... ... 90 2.0000 -0.4167496 -11.3403 91 2.0000 -0.4045839 -11.0093 92 2.0000 -0.4012010 -10.9172 93 2.0000 -0.3913005 -10.6478 94 2.0000 -0.3758855 -10.2284 95 2.0000 -0.3647623 -9.9257 96 1.0000 -0.3311460 -9.0109 (HOMO) 97 -0.2775469 -7.5524 (LUMO) 98 -0.2497764 -6.7968 99 -0.2228501 -6.0641 100 -0.2122544 -5.7757 101 -0.2073983 -5.6436 ... ... ... 190 2.1493267 58.4862 ------------------------------------------------------------- HL-Gap 0.0535991 Eh 1.4585 eV Fermi-level -0.3261503 Eh -8.8750 eV SCC (total) 0 d, 0 h, 0 min, 0.080 sec SCC setup ... 0 min, 0.002 sec ( 2.743%) Dispersion ... 0 min, 0.001 sec ( 1.355%) classical contributions ... 0 min, 0.000 sec ( 0.276%) integral evaluation ... 0 min, 0.009 sec ( 10.833%) iterations ... 0 min, 0.023 sec ( 29.331%) molecular gradient ... 0 min, 0.043 sec ( 54.079%) printout ... 0 min, 0.001 sec ( 1.339%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -101.318703880061 Eh :: :: total w/o Gsasa/hb -101.292162302735 Eh :: :: gradient norm 0.000323141643 Eh/a0 :: :: HOMO-LUMO gap 1.458506552814 eV :: ::.................................................:: :: SCC energy -102.746787593076 Eh :: :: -> isotropic ES 0.123435579829 Eh :: :: -> anisotropic ES 0.014187534209 Eh :: :: -> anisotropic XC 0.062968251263 Eh :: :: -> dispersion -0.114439533433 Eh :: :: -> Gsolv -0.069774259310 Eh :: :: -> Gelec -0.043232681985 Eh :: :: -> Gsasa -0.031065457197 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.421085215605 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00032 estimated CPU time 20.71 min estimated wall time 2.59 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -14.84 28.89 40.96 47.88 52.69 59.53 eigval : 64.55 75.10 78.20 85.80 94.38 113.86 eigval : 120.63 132.90 134.89 146.47 148.16 152.35 eigval : 165.10 178.23 184.45 190.97 199.71 206.97 eigval : 209.15 215.29 217.45 223.11 234.77 238.46 eigval : 241.72 255.99 268.78 274.68 278.55 287.92 eigval : 295.03 298.99 302.26 313.30 327.61 329.26 eigval : 341.55 348.14 353.13 361.31 377.26 384.78 eigval : 391.56 401.54 404.62 414.67 418.89 423.02 eigval : 427.58 435.78 444.89 446.82 455.05 467.82 eigval : 468.86 473.45 477.52 514.78 534.84 536.62 eigval : 557.39 562.43 570.45 575.79 594.47 600.17 eigval : 611.12 617.46 701.04 705.21 706.52 721.03 eigval : 784.00 797.42 809.86 820.20 856.81 864.27 eigval : 868.16 880.95 886.45 899.06 902.91 903.24 eigval : 909.90 911.97 915.28 917.15 936.48 937.68 eigval : 943.29 945.63 948.75 962.70 970.25 975.37 eigval : 976.16 979.47 987.91 989.42 991.84 995.21 eigval : 1005.38 1008.78 1013.79 1025.63 1026.52 1027.48 eigval : 1035.35 1035.63 1041.05 1044.40 1051.41 1055.69 eigval : 1078.51 1092.24 1097.32 1122.30 1125.15 1134.93 eigval : 1136.81 1140.51 1144.98 1156.43 1159.89 1167.37 eigval : 1180.53 1184.44 1200.97 1207.87 1215.08 1225.75 eigval : 1236.73 1243.62 1244.59 1247.30 1253.25 1255.50 eigval : 1279.27 1284.51 1288.98 1297.60 1303.38 1308.14 eigval : 1317.93 1318.74 1325.98 1335.94 1337.81 1355.47 eigval : 1379.58 1384.23 1386.18 1391.38 1393.21 1397.53 eigval : 1405.60 1412.07 1414.30 1418.87 1420.17 1423.81 eigval : 1438.27 1451.31 1456.75 1458.22 1460.72 1463.34 eigval : 1464.81 1469.19 1471.39 1472.93 1474.83 1476.30 eigval : 1478.14 1481.27 1482.59 1484.85 1486.42 1490.57 eigval : 1493.71 1495.44 1495.90 1497.01 1499.63 1502.90 eigval : 1510.20 1516.12 1527.45 1548.60 1707.00 1716.92 eigval : 1717.57 2749.15 2854.12 2861.07 2874.98 2892.74 eigval : 2902.92 2910.70 2915.38 2953.28 2954.25 2967.49 eigval : 2968.69 2969.46 2976.67 2982.99 2985.88 2989.23 eigval : 2994.74 2996.55 2998.60 3001.23 3004.24 3011.69 eigval : 3017.43 3019.61 3023.02 3024.22 3024.86 3027.82 eigval : 3028.06 3030.91 3033.34 3034.61 3035.83 3040.87 eigval : 3041.51 3041.91 3043.99 3047.80 3048.91 3056.35 eigval : 3058.82 3060.38 3061.50 3062.57 3094.54 3097.56 eigval : 3101.88 3115.88 3123.80 3124.27 3265.30 3358.34 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7100240 -19.3207 ... ... ... ... 84 2.0000 -0.4406564 -11.9909 85 2.0000 -0.4370497 -11.8927 86 2.0000 -0.4321404 -11.7591 87 2.0000 -0.4301602 -11.7053 88 2.0000 -0.4272540 -11.6262 89 2.0000 -0.4222967 -11.4913 90 2.0000 -0.4167495 -11.3403 91 2.0000 -0.4045839 -11.0093 92 2.0000 -0.4012011 -10.9172 93 2.0000 -0.3913005 -10.6478 94 2.0000 -0.3758855 -10.2284 95 2.0000 -0.3647622 -9.9257 96 1.0000 -0.3311461 -9.0109 (HOMO) 97 -0.2775469 -7.5524 (LUMO) 98 -0.2497764 -6.7968 99 -0.2228499 -6.0641 100 -0.2122544 -5.7757 101 -0.2073984 -5.6436 102 -0.1993429 -5.4244 103 -0.1025457 -2.7904 104 -0.0563416 -1.5331 105 -0.0237420 -0.6461 106 -0.0088964 -0.2421 107 0.0005538 0.0151 ... ... ... 190 2.1493266 58.4862 ------------------------------------------------------------- HL-Gap 0.0535992 Eh 1.4585 eV Fermi-level -0.3261503 Eh -8.8750 eV # Z covCN q C6AA α(0) 1 7 N 2.676 -0.253 26.569 7.655 2 6 C 3.876 0.001 20.512 6.440 3 6 C 3.803 -0.014 20.816 6.495 4 7 N 3.492 -0.112 23.440 7.191 5 6 C 3.792 -0.017 20.881 6.507 6 6 C 3.884 0.006 20.428 6.426 7 7 N 2.678 -0.268 26.939 7.709 8 42 Mo 4.765 0.534 361.885 39.126 9 7 N 2.672 -0.275 27.107 7.733 10 6 C 3.823 0.011 20.373 6.423 11 6 C 3.812 -0.011 20.769 6.487 12 1 H 0.924 0.053 2.288 2.365 13 1 H 0.923 0.051 2.303 2.373 14 1 H 0.924 0.073 2.050 2.239 15 1 H 0.923 0.061 2.185 2.312 16 1 H 0.925 0.066 2.126 2.280 17 1 H 0.923 0.053 2.277 2.360 18 1 H 0.924 0.081 1.964 2.192 19 1 H 0.924 0.062 2.176 2.307 20 1 H 0.924 0.065 2.136 2.286 21 1 H 0.923 0.058 2.224 2.332 22 1 H 0.924 0.081 1.970 2.195 23 1 H 0.923 0.063 2.168 2.302 24 6 C 2.844 -0.111 30.795 9.095 25 6 C 2.935 0.018 27.601 8.616 26 6 C 3.759 -0.117 22.784 6.805 27 6 C 3.811 -0.077 21.970 6.672 28 6 C 3.864 0.089 19.062 6.209 29 6 C 3.759 -0.121 22.861 6.816 30 6 C 3.765 -0.132 23.081 6.848 31 6 C 2.846 -0.112 30.823 9.099 32 6 C 2.935 0.022 27.508 8.602 33 6 C 3.759 -0.113 22.716 6.795 34 6 C 3.810 -0.080 22.020 6.680 35 6 C 3.866 0.093 19.006 6.199 36 6 C 3.761 -0.121 22.856 6.815 37 6 C 3.766 -0.128 23.006 6.836 38 6 C 2.844 -0.115 30.916 9.112 39 6 C 2.935 0.020 27.561 8.610 40 6 C 3.757 -0.114 22.725 6.797 41 6 C 3.811 -0.080 22.021 6.679 42 6 C 3.876 0.092 19.022 6.201 43 6 C 3.762 -0.119 22.834 6.812 44 6 C 3.765 -0.129 23.020 6.838 45 1 H 0.926 0.026 2.646 2.544 46 1 H 0.926 0.034 2.534 2.489 47 1 H 0.925 0.056 2.252 2.347 48 1 H 0.925 0.040 2.454 2.450 49 1 H 0.924 0.048 2.344 2.394 50 1 H 0.924 0.055 2.253 2.348 51 1 H 0.924 0.048 2.342 2.393 52 1 H 0.925 0.055 2.257 2.349 53 1 H 0.925 0.050 2.322 2.383 54 1 H 0.925 0.044 2.391 2.418 55 1 H 0.925 0.059 2.208 2.324 56 1 H 0.925 0.073 2.055 2.242 57 1 H 0.925 0.067 2.122 2.278 58 1 H 0.926 0.030 2.580 2.512 59 1 H 0.926 0.031 2.577 2.510 60 1 H 0.925 0.050 2.321 2.382 61 1 H 0.925 0.058 2.225 2.333 62 1 H 0.925 0.041 2.432 2.439 63 1 H 0.924 0.046 2.369 2.407 64 1 H 0.924 0.055 2.253 2.347 65 1 H 0.925 0.044 2.390 2.418 66 1 H 0.925 0.053 2.288 2.365 67 1 H 0.925 0.050 2.321 2.382 68 1 H 0.925 0.060 2.203 2.321 69 1 H 0.925 0.065 2.136 2.286 70 1 H 0.925 0.074 2.038 2.233 71 1 H 0.926 0.033 2.549 2.497 72 1 H 0.926 0.041 2.437 2.441 73 1 H 0.969 0.089 1.880 2.143 74 1 H 0.925 0.063 2.167 2.302 75 1 H 0.925 0.061 2.191 2.315 76 1 H 0.924 0.056 2.252 2.347 77 1 H 0.924 0.049 2.334 2.389 78 1 H 0.925 0.044 2.397 2.421 79 1 H 0.925 0.050 2.324 2.384 80 1 H 0.925 0.050 2.324 2.384 81 1 H 0.925 0.066 2.134 2.284 82 1 H 0.925 0.057 2.230 2.335 83 1 H 0.925 0.068 2.105 2.269 84 7 N 2.574 -0.431 31.269 8.305 85 1 H 0.861 0.180 1.213 1.725 86 1 H 0.864 0.176 1.235 1.740 Mol. C6AA /au·bohr⁶ : 64018.109976 Mol. C8AA /au·bohr⁸ : 1672425.829267 Mol. α(0) /au : 393.046768 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 3.349 -- 8 Mo 1.136 2 C 0.993 28 C 0.971 2 6 C 3.979 -- 1 N 0.993 3 C 0.987 20 H 0.952 21 H 0.934 3 6 C 3.968 -- 2 C 0.987 4 N 0.969 23 H 0.964 22 H 0.947 4 7 N 3.441 -- 11 C 0.975 5 C 0.972 3 C 0.969 8 Mo 0.365 5 6 C 3.966 -- 6 C 0.978 4 N 0.972 19 H 0.963 18 H 0.952 6 6 C 3.985 -- 7 N 1.006 5 C 0.978 16 H 0.955 17 H 0.935 7 7 N 3.305 -- 8 Mo 1.072 6 C 1.006 35 C 0.977 8 42 Mo 6.219 -- 84 N 1.225 1 N 1.136 7 N 1.072 9 N 1.066 4 N 0.365 9 7 N 3.307 -- 8 Mo 1.066 10 C 1.003 42 C 0.974 10 6 C 3.985 -- 9 N 1.003 11 C 0.988 12 H 0.952 13 H 0.946 11 6 C 3.971 -- 10 C 0.988 4 N 0.975 15 H 0.963 14 H 0.949 12 1 H 0.996 -- 10 C 0.952 13 1 H 0.996 -- 10 C 0.946 14 1 H 0.994 -- 11 C 0.949 15 1 H 0.995 -- 11 C 0.963 16 1 H 0.995 -- 6 C 0.955 17 1 H 0.994 -- 6 C 0.935 18 1 H 0.992 -- 5 C 0.952 19 1 H 0.994 -- 5 C 0.963 20 1 H 0.995 -- 2 C 0.952 21 1 H 0.996 -- 2 C 0.934 22 1 H 0.993 -- 3 C 0.947 23 1 H 0.994 -- 3 C 0.964 24 6 C 3.984 -- 25 C 1.924 45 H 0.976 46 H 0.975 25 6 C 3.986 -- 24 C 1.924 26 C 1.026 27 C 1.009 26 6 C 3.995 -- 25 C 1.026 48 H 0.985 47 H 0.969 49 H 0.968 27 6 C 3.990 -- 25 C 1.009 51 H 0.962 50 H 0.955 28 C 0.942 28 6 C 3.969 -- 30 C 0.987 29 C 0.984 1 N 0.971 27 C 0.942 29 6 C 3.989 -- 28 C 0.984 52 H 0.980 54 H 0.979 53 H 0.979 30 6 C 3.990 -- 28 C 0.987 57 H 0.976 55 H 0.960 56 H 0.941 31 6 C 3.987 -- 32 C 1.922 59 H 0.975 58 H 0.975 32 6 C 3.987 -- 31 C 1.922 33 C 1.024 34 C 1.012 33 6 C 3.995 -- 32 C 1.024 62 H 0.983 60 H 0.973 61 H 0.944 34 6 C 3.991 -- 32 C 1.012 63 H 0.969 64 H 0.961 35 C 0.943 35 6 C 3.973 -- 37 C 0.989 7 N 0.977 36 C 0.974 34 C 0.943 36 6 C 3.987 -- 67 H 0.982 65 H 0.978 35 C 0.974 66 H 0.970 37 6 C 3.990 -- 35 C 0.989 68 H 0.980 69 H 0.959 70 H 0.935 38 6 C 3.985 -- 39 C 1.902 72 H 0.975 71 H 0.974 39 6 C 3.987 -- 38 C 1.902 40 C 1.022 41 C 1.013 40 6 C 3.979 -- 39 C 1.022 75 H 0.978 74 H 0.970 73 H 0.860 41 6 C 3.987 -- 39 C 1.013 76 H 0.969 77 H 0.960 42 C 0.936 42 6 C 3.976 -- 44 C 0.986 43 C 0.981 9 N 0.974 41 C 0.936 43 6 C 3.991 -- 79 H 0.982 78 H 0.982 42 C 0.981 80 H 0.980 44 6 C 3.990 -- 42 C 0.986 82 H 0.980 83 H 0.955 81 H 0.943 45 1 H 0.999 -- 24 C 0.976 46 1 H 0.999 -- 24 C 0.975 47 1 H 0.997 -- 26 C 0.969 48 1 H 0.998 -- 26 C 0.985 49 1 H 0.998 -- 26 C 0.968 50 1 H 0.996 -- 27 C 0.955 51 1 H 0.998 -- 27 C 0.962 52 1 H 0.996 -- 29 C 0.980 53 1 H 0.997 -- 29 C 0.979 54 1 H 0.998 -- 29 C 0.979 55 1 H 0.996 -- 30 C 0.960 56 1 H 0.995 -- 30 C 0.941 57 1 H 0.995 -- 30 C 0.976 58 1 H 0.999 -- 31 C 0.975 59 1 H 0.998 -- 31 C 0.975 60 1 H 0.997 -- 33 C 0.973 61 1 H 0.996 -- 33 C 0.944 62 1 H 0.998 -- 33 C 0.983 63 1 H 0.998 -- 34 C 0.969 64 1 H 0.997 -- 34 C 0.961 65 1 H 0.998 -- 36 C 0.978 66 1 H 0.996 -- 36 C 0.970 67 1 H 0.997 -- 36 C 0.982 68 1 H 0.995 -- 37 C 0.980 69 1 H 0.995 -- 37 C 0.959 70 1 H 0.993 -- 37 C 0.935 71 1 H 0.998 -- 38 C 0.974 72 1 H 0.998 -- 38 C 0.975 73 1 H 0.991 -- 40 C 0.860 74 1 H 0.995 -- 40 C 0.970 75 1 H 0.996 -- 40 C 0.978 76 1 H 0.997 -- 41 C 0.969 77 1 H 0.997 -- 41 C 0.960 78 1 H 0.998 -- 43 C 0.982 79 1 H 0.997 -- 43 C 0.982 80 1 H 0.996 -- 43 C 0.980 81 1 H 0.995 -- 44 C 0.943 82 1 H 0.996 -- 44 C 0.980 83 1 H 0.995 -- 44 C 0.955 84 7 N 3.274 -- 8 Mo 1.225 85 H 0.915 86 H 0.894 85 1 H 0.957 -- 84 N 0.915 86 1 H 0.959 -- 84 N 0.894 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -7.588 -9.184 6.860 full: -7.553 -9.569 6.925 35.635 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -5.726 100.855 32.000 -73.582 -87.709 -26.273 q+dip: -11.618 104.918 38.270 -74.890 -92.093 -26.652 full: -10.700 104.579 37.985 -74.954 -91.805 -27.285 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 543.7040336 center of mass at/Å : -4.0885205 -4.3554202 4.0578644 moments of inertia/u·Å² : 0.3094495E+04 0.4439647E+04 0.5421429E+04 rotational constants/cm⁻¹ : 0.5447621E-02 0.3797066E-02 0.3109444E-02 * 76 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4597688 2 6 C 3 6 C 1.5225434 3 6 C 4 7 N 1.4624275 4 7 N 5 6 C 1.4651754 5 6 C 6 6 C 1.5280540 6 6 C 7 7 N 1.4520108 1 7 N 8 42 Mo 1.9608050 7 7 N 8 42 Mo 1.9675765 8 42 Mo 9 7 N 1.9723425 (max) 9 7 N 10 6 C 1.4567993 4 7 N 11 6 C 1.4589547 10 6 C 11 6 C 1.5185562 10 6 C 12 1 H 1.0966321 10 6 C 13 1 H 1.1001695 11 6 C 14 1 H 1.0942289 11 6 C 15 1 H 1.0990329 6 6 C 16 1 H 1.0897145 6 6 C 17 1 H 1.0988291 5 6 C 18 1 H 1.0913298 5 6 C 19 1 H 1.0965495 2 6 C 20 1 H 1.0909311 2 6 C 21 1 H 1.0998013 3 6 C 22 1 H 1.0932864 3 6 C 23 1 H 1.0979777 24 6 C 25 6 C 1.3250970 1 7 N 28 6 C 1.4692482 28 6 C 29 6 C 1.5408555 28 6 C 30 6 C 1.5293701 31 6 C 32 6 C 1.3254158 7 7 N 35 6 C 1.4651880 35 6 C 37 6 C 1.5308793 38 6 C 39 6 C 1.3276087 9 7 N 42 6 C 1.4736974 42 6 C 44 6 C 1.5321405 24 6 C 45 1 H 1.0774591 24 6 C 46 1 H 1.0764662 26 6 C 47 1 H 1.0873999 26 6 C 48 1 H 1.0871551 26 6 C 49 1 H 1.0905436 27 6 C 50 1 H 1.0936107 27 6 C 51 1 H 1.0910490 29 6 C 52 1 H 1.0858662 29 6 C 53 1 H 1.0879523 29 6 C 54 1 H 1.0854009 30 6 C 55 1 H 1.0879017 30 6 C 56 1 H 1.0852647 30 6 C 57 1 H 1.0870217 31 6 C 58 1 H 1.0770956 31 6 C 59 1 H 1.0775090 33 6 C 60 1 H 1.0889662 33 6 C 61 1 H 1.0893353 33 6 C 62 1 H 1.0874971 34 6 C 63 1 H 1.0912281 34 6 C 64 1 H 1.0919322 36 6 C 65 1 H 1.0862166 36 6 C 66 1 H 1.0879141 36 6 C 67 1 H 1.0874270 37 6 C 68 1 H 1.0880528 37 6 C 69 1 H 1.0847967 37 6 C 70 1 H 1.0900527 38 6 C 71 1 H 1.0782737 38 6 C 72 1 H 1.0765918 40 6 C 73 1 H 1.1079198 40 6 C 74 1 H 1.0891564 40 6 C 75 1 H 1.0874379 41 6 C 76 1 H 1.0904114 41 6 C 77 1 H 1.0920629 43 6 C 78 1 H 1.0855964 43 6 C 79 1 H 1.0866409 43 6 C 80 1 H 1.0877932 44 6 C 81 1 H 1.0850849 44 6 C 82 1 H 1.0876920 44 6 C 83 1 H 1.0874504 8 42 Mo 84 7 N 1.9066053 84 7 N 85 1 H 1.0168835 (min) 84 7 N 86 1 H 1.0229874 * 5 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 51 1.0890531 1.1079198 1.0764662 6 C 6 C 10 1.4680521 1.5408555 1.3250970 1 H 7 N 2 1.0199354 1.0229874 1.0168835 6 C 7 N 9 1.4625856 1.4736974 1.4520108 7 N 42 Mo 4 1.9518323 1.9723425 1.9066053 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -14.84 28.89 40.96 47.88 52.69 59.53 eigval : 64.55 75.10 78.20 85.80 94.38 113.86 eigval : 120.63 132.90 134.89 146.47 148.16 152.35 eigval : 165.10 178.23 184.45 190.97 199.71 206.97 eigval : 209.15 215.29 217.45 223.11 234.77 238.46 eigval : 241.72 255.99 268.78 274.68 278.55 287.92 eigval : 295.03 298.99 302.26 313.30 327.61 329.26 eigval : 341.55 348.14 353.13 361.31 377.26 384.78 eigval : 391.56 401.54 404.62 414.67 418.89 423.02 eigval : 427.58 435.78 444.89 446.82 455.05 467.82 eigval : 468.86 473.45 477.52 514.78 534.84 536.62 eigval : 557.39 562.43 570.45 575.79 594.47 600.17 eigval : 611.12 617.46 701.04 705.21 706.52 721.03 eigval : 784.00 797.42 809.86 820.20 856.81 864.27 eigval : 868.16 880.95 886.45 899.06 902.91 903.24 eigval : 909.90 911.97 915.28 917.15 936.48 937.68 eigval : 943.29 945.63 948.75 962.70 970.25 975.37 eigval : 976.16 979.47 987.91 989.42 991.84 995.21 eigval : 1005.38 1008.78 1013.79 1025.63 1026.52 1027.48 eigval : 1035.35 1035.63 1041.05 1044.40 1051.41 1055.69 eigval : 1078.51 1092.24 1097.32 1122.30 1125.15 1134.93 eigval : 1136.81 1140.51 1144.98 1156.43 1159.89 1167.37 eigval : 1180.53 1184.44 1200.97 1207.87 1215.08 1225.75 eigval : 1236.73 1243.62 1244.59 1247.30 1253.25 1255.50 eigval : 1279.27 1284.51 1288.98 1297.60 1303.38 1308.14 eigval : 1317.93 1318.74 1325.98 1335.94 1337.81 1355.47 eigval : 1379.58 1384.23 1386.18 1391.38 1393.21 1397.53 eigval : 1405.60 1412.07 1414.30 1418.87 1420.17 1423.81 eigval : 1438.27 1451.31 1456.75 1458.22 1460.72 1463.34 eigval : 1464.81 1469.19 1471.39 1472.93 1474.83 1476.30 eigval : 1478.14 1481.27 1482.59 1484.85 1486.42 1490.57 eigval : 1493.71 1495.44 1495.90 1497.01 1499.63 1502.90 eigval : 1510.20 1516.12 1527.45 1548.60 1707.00 1716.92 eigval : 1717.57 2749.15 2854.12 2861.07 2874.98 2892.74 eigval : 2902.92 2910.70 2915.38 2953.28 2954.25 2967.49 eigval : 2968.69 2969.46 2976.67 2982.99 2985.88 2989.23 eigval : 2994.74 2996.55 2998.60 3001.23 3004.24 3011.69 eigval : 3017.43 3019.61 3023.02 3024.22 3024.86 3027.82 eigval : 3028.06 3030.91 3033.34 3034.61 3035.83 3040.87 eigval : 3041.51 3041.91 3043.99 3047.80 3048.91 3056.35 eigval : 3058.82 3060.38 3061.50 3062.57 3094.54 3097.56 eigval : 3101.88 3115.88 3123.80 3124.27 3265.30 3358.34 reduced masses (amu) 1: 20.43 2: 11.42 3: 25.55 4: 23.36 5: 16.12 6: 12.24 7: 10.38 8: 12.71 9: 11.33 10: 11.84 11: 10.73 12: 9.81 13: 15.36 14: 10.70 15: 12.93 16: 13.50 17: 11.24 18: 9.13 19: 20.28 20: 9.36 21: 12.05 22: 5.15 23: 9.80 24: 11.02 25: 17.25 26: 19.85 27: 24.88 28: 14.57 29: 10.14 30: 8.31 31: 7.22 32: 10.40 33: 17.87 34: 10.71 35: 17.49 36: 19.66 37: 12.47 38: 5.40 39: 15.82 40: 18.65 41: 7.27 42: 10.08 43: 7.99 44: 8.46 45: 6.22 46: 8.59 47: 9.64 48: 12.06 49: 7.96 50: 7.72 51: 7.54 52: 18.70 53: 9.45 54: 9.41 55: 8.52 56: 7.82 57: 7.67 58: 8.12 59: 8.01 60: 8.81 61: 5.56 62: 8.96 63: 7.64 64: 7.59 65: 8.38 66: 9.31 67: 8.82 68: 8.93 69: 9.63 70: 9.28 71: 9.43 72: 10.30 73: 12.98 74: 15.65 75: 9.71 76: 13.18 77: 11.12 78: 9.54 79: 9.89 80: 6.51 81: 2.93 82: 3.12 83: 2.98 84: 3.35 85: 7.15 86: 8.86 87: 8.39 88: 8.62 89: 7.39 90: 7.37 91: 7.66 92: 7.15 93: 8.10 94: 4.18 95: 4.29 96: 3.86 97: 6.87 98: 6.51 99: 5.18 100: 7.19 101: 6.90 102: 5.99 103: 5.81 104: 5.98 105: 6.28 106: 6.59 107: 7.06 108: 5.08 109: 5.32 110: 6.76 111: 6.21 112: 5.58 113: 7.49 114: 5.79 115: 4.67 116: 5.51 117: 5.80 118: 4.83 119: 5.22 120: 4.93 121: 4.51 122: 4.47 123: 6.58 124: 4.43 125: 7.42 126: 7.40 127: 9.97 128: 9.80 129: 9.25 130: 8.07 131: 5.70 132: 4.72 133: 6.00 134: 6.34 135: 7.51 136: 7.50 137: 8.74 138: 7.86 139: 7.88 140: 6.41 141: 5.78 142: 7.50 143: 4.69 144: 4.85 145: 6.14 146: 7.01 147: 4.92 148: 6.43 149: 7.47 150: 7.66 151: 7.26 152: 6.86 153: 7.92 154: 4.16 155: 5.46 156: 5.09 157: 4.01 158: 3.90 159: 3.94 160: 4.18 161: 3.89 162: 4.00 163: 3.14 164: 3.30 165: 3.28 166: 3.20 167: 3.22 168: 2.89 169: 2.92 170: 2.87 171: 2.32 172: 2.84 173: 2.63 174: 2.42 175: 1.60 176: 1.90 177: 1.58 178: 1.94 179: 1.90 180: 1.81 181: 1.93 182: 1.75 183: 1.76 184: 1.61 185: 1.80 186: 1.65 187: 1.79 188: 1.61 189: 1.67 190: 1.67 191: 1.71 192: 1.72 193: 1.70 194: 1.71 195: 1.73 196: 1.69 197: 1.60 198: 1.66 199: 1.67 200: 1.58 201: 1.61 202: 2.01 203: 11.24 204: 11.25 205: 11.26 206: 1.70 207: 1.84 208: 1.75 209: 1.75 210: 1.76 211: 1.74 212: 1.57 213: 1.75 214: 1.75 215: 1.76 216: 1.71 217: 1.82 218: 1.95 219: 1.69 220: 1.66 221: 1.53 222: 1.72 223: 1.80 224: 1.65 225: 1.72 226: 1.68 227: 1.87 228: 1.74 229: 1.63 230: 1.75 231: 1.77 232: 1.80 233: 1.89 234: 1.78 235: 1.79 236: 1.63 237: 1.69 238: 1.82 239: 1.63 240: 1.70 241: 1.82 242: 1.71 243: 1.64 244: 1.49 245: 1.84 246: 1.46 247: 1.62 248: 1.54 249: 1.71 250: 1.69 251: 1.61 252: 1.53 253: 1.56 254: 2.08 255: 2.04 256: 2.00 257: 1.78 258: 1.81 IR intensities (km·mol⁻¹) 1: 1.14 2: 0.30 3: 1.97 4: 1.99 5: 0.78 6: 0.25 7: 0.40 8: 0.18 9: 0.39 10: 0.20 11: 0.74 12: 0.57 13: 1.79 14: 0.81 15: 0.03 16: 2.85 17: 0.16 18: 0.28 19: 0.95 20: 0.37 21: 0.07 22: 0.13 23: 1.58 24: 1.15 25: 2.94 26: 2.62 27: 2.61 28: 1.91 29: 2.26 30: 3.75 31: 3.32 32: 0.68 33: 4.65 34: 1.04 35: 11.68 36: 2.89 37: 0.18 38: 3.97 39: 10.44 40: 12.61 41: 3.75 42: 2.74 43: 3.00 44: 1.14 45: 1.54 46: 1.06 47: 2.32 48: 10.73 49: 6.45 50: 0.37 51: 13.37 52: 40.10 53: 2.42 54: 13.43 55: 11.75 56: 4.56 57: 2.05 58: 2.27 59: 1.06 60: 4.37 61: 5.02 62: 0.21 63: 1.32 64: 0.24 65: 3.84 66: 3.07 67: 7.92 68: 6.47 69: 11.97 70: 7.34 71: 10.29 72: 15.95 73: 12.00 74: 75.09 75: 3.02 76: 31.62 77: 31.65 78: 31.20 79: 10.50 80: 87.66 81: 7.87 82: 2.57 83: 1.93 84:195.06 85: 25.03 86: 22.24 87: 36.79 88: 9.32 89: 4.62 90: 12.50 91: 11.51 92: 5.25 93: 3.01 94: 32.31 95: 35.12 96: 24.71 97: 3.76 98: 9.22 99: 5.25 100: 5.03 101: 17.52 102: 3.11 103: 14.61 104: 19.26 105: 11.18 106: 20.20 107: 11.44 108: 3.32 109: 0.15 110: 0.64 111: 12.39 112: 1.62 113: 6.67 114: 2.32 115: 2.32 116: 12.55 117: 22.72 118: 4.70 119: 0.27 120: 11.46 121: 0.51 122: 0.25 123: 5.84 124: 1.76 125: 3.99 126: 14.08 127: 24.20 128: 3.41 129: 21.65 130: 32.62 131: 23.75 132: 56.48 133: 31.34 134: 7.55 135: 10.21 136:115.30 137: 11.83 138:124.52 139: 91.57 140: 50.78 141: 1.48 142: 44.68 143: 22.27 144: 17.17 145: 20.46 146: 53.55 147: 25.54 148: 11.54 149: 36.20 150: 38.08 151: 4.87 152: 6.38 153: 26.28 154: 8.47 155: 38.71 156: 27.28 157: 6.36 158: 2.36 159: 3.31 160: 6.91 161: 6.37 162: 7.14 163: 3.72 164: 5.70 165: 2.01 166: 1.49 167: 4.65 168: 7.43 169: 3.84 170: 8.23 171: 10.79 172: 4.12 173: 8.11 174: 8.04 175: 5.07 176: 4.10 177: 3.85 178: 0.07 179: 1.47 180: 0.10 181: 1.46 182: 1.11 183: 3.61 184: 0.79 185: 1.34 186: 9.26 187: 3.85 188: 1.64 189: 1.89 190: 3.14 191: 0.34 192: 2.58 193: 2.59 194: 0.28 195: 10.32 196: 2.03 197: 1.43 198: 4.22 199: 4.92 200: 4.19 201: 1.46 202: 46.86 203: 35.60 204: 27.23 205: 32.84 206:126.90 207: 33.73 208: 28.04 209: 29.91 210: 35.82 211: 59.76 212: 75.52 213: 65.72 214: 51.89 215: 8.03 216: 12.60 217: 41.64 218: 35.12 219: 9.87 220: 53.94 221: 41.75 222: 7.34 223: 38.18 224: 50.96 225: 34.51 226: 41.21 227: 23.86 228: 25.16 229: 40.23 230: 22.01 231: 36.33 232: 37.60 233: 12.09 234: 55.51 235: 64.24 236: 3.83 237: 43.00 238: 57.16 239: 52.87 240: 33.02 241: 70.33 242: 4.27 243: 41.74 244: 53.62 245: 48.45 246: 60.37 247: 2.69 248: 49.11 249: 23.60 250: 13.75 251: 45.14 252: 41.50 253: 55.89 254: 71.71 255: 66.43 256: 50.84 257: 32.82 258: 35.64 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo inverting freq 1 14.842084385345387 ................................................... : SETUP : :.................................................: : # frequencies 252 : : # imaginary freq. 0 : : linear? false : : only rotor calc. false : : symmetry c1 : : rotational number 1 : : scaling factor 1.0000000 : : rotor cutoff 50.0000000 cm⁻¹ : : imag. cutoff -20.0000000 cm⁻¹ : :.................................................: mode ω/cm⁻¹ T·S(HO)/kcal·mol⁻¹ T·S(FR)/kcal·mol⁻¹ T·S(vib) ------------------------------------------------------------------------ 1 14.84 -2.15460 ( 0.77%) -1.41628 ( 99.23%) -1.42196 2 28.89 -1.76031 ( 10.03%) -1.21899 ( 89.97%) -1.27329 3 40.96 -1.55394 ( 31.06%) -1.11558 ( 68.94%) -1.25173 4 47.88 -1.46182 ( 45.68%) -1.06935 ( 54.32%) -1.24864 5 52.69 -1.40542 ( 55.22%) -1.04101 ( 44.78%) -1.24224 6 59.53 -1.33355 ( 66.77%) -1.00486 ( 33.23%) -1.22432 7 64.55 -1.28593 ( 73.53%) -0.98087 ( 26.47%) -1.20518 8 75.10 -1.19704 ( 83.58%) -0.93601 ( 16.42%) -1.15418 9 78.20 -1.17340 ( 85.68%) -0.92405 ( 14.32%) -1.13769 10 85.80 -1.11917 ( 89.66%) -0.89658 ( 10.34%) -1.09615 11 94.38 -1.06355 ( 92.70%) -0.86833 ( 7.30%) -1.04930 12 113.86 -0.95468 ( 96.41%) -0.81275 ( 3.59%) -0.94959 13 120.63 -0.92136 ( 97.13%) -0.79564 ( 2.87%) -0.91776 14 132.90 -0.86573 ( 98.04%) -0.76695 ( 1.96%) -0.86379 15 134.89 -0.85721 ( 98.15%) -0.76254 ( 1.85%) -0.85546 16 146.47 -0.81024 ( 98.66%) -0.73814 ( 1.34%) -0.80928 17 148.16 -0.80373 ( 98.72%) -0.73475 ( 1.28%) -0.80285 18 152.35 -0.78792 ( 98.85%) -0.72649 ( 1.15%) -0.78722 19 165.10 -0.74256 ( 99.17%) -0.70268 ( 0.83%) -0.74223 20 178.23 -0.69971 ( 99.38%) -0.68000 ( 0.62%) -0.69958 21 184.45 -0.68064 ( 99.46%) -0.66984 ( 0.54%) -0.68058 22 190.97 -0.66141 ( 99.53%) -0.65955 ( 0.47%) -0.66140 23 199.71 -0.63676 ( 99.61%) -0.64629 ( 0.39%) -0.63680 24 206.97 -0.61725 ( 99.66%) -0.63572 ( 0.34%) -0.61731 25 209.15 -0.61152 ( 99.67%) -0.63261 ( 0.33%) -0.61159 26 215.29 -0.59580 ( 99.71%) -0.62404 ( 0.29%) -0.59588 27 217.45 -0.59041 ( 99.72%) -0.62109 ( 0.28%) -0.59050 28 223.11 -0.57654 ( 99.75%) -0.61347 ( 0.25%) -0.57663 29 234.77 -0.54924 ( 99.79%) -0.59838 ( 0.21%) -0.54934 30 238.46 -0.54095 ( 99.81%) -0.59376 ( 0.19%) -0.54105 31 241.72 -0.53375 ( 99.82%) -0.58974 ( 0.18%) -0.53385 32 255.99 -0.50356 ( 99.85%) -0.57275 ( 0.15%) -0.50366 33 268.78 -0.47825 ( 99.88%) -0.55831 ( 0.12%) -0.47834 34 274.68 -0.46707 ( 99.89%) -0.55187 ( 0.11%) -0.46716 35 278.55 -0.45991 ( 99.90%) -0.54773 ( 0.10%) -0.46000 36 287.92 -0.44309 ( 99.91%) -0.53792 ( 0.09%) -0.44318 37 295.03 -0.43080 ( 99.92%) -0.53070 ( 0.08%) -0.43089 38 298.99 -0.42414 ( 99.92%) -0.52675 ( 0.08%) -0.42422 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.259E+16 23186.140 147.412 140.859 ROT 0.208E+08 888.752 2.981 36.472 INT 0.540E+23 24074.893 150.392 177.331 TR 0.123E+29 1481.254 4.968 44.745 TOT 25556.1466 155.3606 222.0758 929.1650 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.407263E-01 0.798402E+00 0.105515E+00 0.692887E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -100.625817098482 Eh :: ::.................................................:: :: total energy -101.318703880203 Eh :: :: zero point energy 0.757675831818 Eh :: :: G(RRHO) w/o ZPVE -0.064789050097 Eh :: :: G(RRHO) contrib. 0.692886781721 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: imag cut-off (cm-1) : 5.00 found 1 significant imaginary frequency writing imag mode distorted coords to xtbhess.xyz for further optimization. optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -101.318703880203 Eh | | TOTAL ENTHALPY -100.520301736407 Eh | | TOTAL FREE ENERGY -100.625817098482 Eh | | GRADIENT NORM 0.000323167117 Eh/α | | HOMO-LUMO GAP 1.458507586906 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:44:03.611 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 23.058 sec * cpu-time: 0 d, 0 h, 3 min, 0.918 sec * ratio c/w: 7.846 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.092 sec * cpu-time: 0 d, 0 h, 0 min, 0.697 sec * ratio c/w: 7.601 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 3.049 sec * cpu-time: 0 d, 0 h, 0 min, 23.901 sec * ratio c/w: 7.839 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 19.673 sec * cpu-time: 0 d, 0 h, 2 min, 34.626 sec * ratio c/w: 7.860 speedup