----------------------------------------------------------- | ===================== | | 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 12:30:39.376 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 0 --ohess -- orca.xyz hostname : node309 coordinate file : orca.xyz omp threads : 12 molecular fragmentation (1/2 indicates fragments): 111111111111111121111111111111111111111111111111111111111111111111111111 11111111111111111111111111111111111111111111111111111111111111111222 # atoms in fragment 1/2: 136 4 fragment masses (1/2) : 818.15 30.03 CMA distance (Bohr) : 3.762 constraining FC (au) : 0.0500 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 311 : : # atomic orbitals 310 : : # shells 196 : : # electrons 316 : : 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 -169.0087517 -0.169009E+03 0.432E+00 2.09 0.0 T 2 -168.1318494 0.876902E+00 0.444E+00 5.07 1.0 T 3 -170.3674069 -0.223556E+01 0.226E+00 2.00 1.0 T 4 -170.3868114 -0.194045E-01 0.140E+00 1.91 1.0 T 5 -170.3797682 0.704319E-02 0.683E-01 2.20 1.0 T 6 -170.3930415 -0.132733E-01 0.625E-01 1.96 1.0 T 7 -170.4134171 -0.203756E-01 0.305E-01 1.98 1.0 T 8 -170.4165712 -0.315411E-02 0.852E-02 2.00 1.0 T 9 -170.4167246 -0.153365E-03 0.342E-02 2.00 1.0 T 10 -170.4167392 -0.146256E-04 0.334E-02 1.99 1.0 T 11 -170.4167830 -0.437380E-04 0.159E-02 1.99 1.0 T 12 -170.4167927 -0.972590E-05 0.334E-03 1.99 2.5 T 13 -170.4167932 -0.554046E-06 0.282E-03 1.99 3.0 T 14 -170.4167932 0.688433E-07 0.133E-03 1.99 6.3 T 15 -170.4167933 -0.146381E-06 0.469E-04 1.99 18.0 T 16 -170.4167933 -0.234343E-08 0.352E-04 1.99 24.0 T *** convergence criteria satisfied after 16 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6697915 -18.2260 ... ... ... ... 152 2.0000 -0.3440805 -9.3629 153 2.0000 -0.3395957 -9.2409 154 2.0000 -0.3369585 -9.1691 155 2.0000 -0.3338374 -9.0842 156 2.0000 -0.3216520 -8.7526 157 2.0000 -0.3134056 -8.5282 158 2.0000 -0.2900621 -7.8930 (HOMO) 159 -0.2168329 -5.9003 (LUMO) 160 -0.2026836 -5.5153 161 -0.1766603 -4.8072 162 -0.1518036 -4.1308 163 -0.0646340 -1.7588 ... ... ... 310 2.0766067 56.5073 ------------------------------------------------------------- HL-Gap 0.0732292 Eh 1.9927 eV Fermi-level -0.2534475 Eh -6.8967 eV SCC (total) 0 d, 0 h, 0 min, 0.429 sec SCC setup ... 0 min, 0.006 sec ( 1.425%) Dispersion ... 0 min, 0.006 sec ( 1.351%) classical contributions ... 0 min, 0.000 sec ( 0.112%) integral evaluation ... 0 min, 0.018 sec ( 4.274%) iterations ... 0 min, 0.292 sec ( 68.044%) molecular gradient ... 0 min, 0.104 sec ( 24.319%) printout ... 0 min, 0.002 sec ( 0.460%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -168.366697934130 Eh :: :: total w/o Gsasa/hb -168.323137296112 Eh :: :: gradient norm 0.085884470981 Eh/a0 :: :: HOMO-LUMO gap 1.992669305037 eV :: ::.................................................:: :: SCC energy -170.416793315547 Eh :: :: -> isotropic ES 0.111404875704 Eh :: :: -> anisotropic ES 0.045695017953 Eh :: :: -> anisotropic XC 0.110164086193 Eh :: :: -> dispersion -0.190597225111 Eh :: :: -> Gsolv -0.052721815512 Eh :: :: -> Gelec -0.009161177494 Eh :: :: -> Gsasa -0.048084517890 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.037049744123 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 420 : : ANC micro-cycles 20 : : degrees of freedom 414 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0228073976508179E-002 Lowest eigenvalues of input Hessian 0.010000 0.010130 0.010206 0.010213 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010266 0.010339 0.010399 0.010471 0.010617 0.010757 0.010826 0.010871 Highest eigenvalues 1.439244 1.458982 1.464939 1.484706 1.496646 2.066747 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -170.4167933 -0.170417E+03 0.136E-04 1.99 0.0 T 2 -170.4167933 0.184770E-08 0.219E-04 1.99 38.6 T 3 -170.4167933 -0.242827E-08 0.841E-05 1.99 100.5 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.103 sec * total energy : -168.3666979 Eh change -0.1744837E-08 Eh gradient norm : 0.0858862 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3953359 α lambda -0.1874310E-01 maximum displ.: 0.0939008 α in ANC's #86, #68, #169, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -170.5163289 -0.170516E+03 0.166E-01 2.12 0.0 T 2 -170.5162651 0.638577E-04 0.231E-01 2.13 1.0 T 3 -170.5166025 -0.337430E-03 0.756E-02 2.12 1.0 T 4 -170.5166165 -0.139910E-04 0.334E-02 2.12 1.0 T 5 -170.5166149 0.156255E-05 0.235E-02 2.12 1.0 T 6 -170.5166279 -0.129704E-04 0.512E-03 2.12 1.7 T 7 -170.5166284 -0.517488E-06 0.498E-03 2.12 1.7 T 8 -170.5166287 -0.249213E-06 0.169E-03 2.12 5.0 T 9 -170.5166287 -0.131919E-07 0.750E-04 2.12 11.3 T 10 -170.5166287 -0.123215E-07 0.511E-04 2.12 16.5 T SCC iter. ... 0 min, 0.180 sec gradient ... 0 min, 0.104 sec * total energy : -168.3793801 Eh change -0.1268215E-01 Eh gradient norm : 0.0370268 Eh/α predicted -0.1083821E-01 ( -14.54%) displ. norm : 0.3515659 α lambda -0.5780712E-02 maximum displ.: 0.0907202 α in ANC's #68, #57, #61, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -170.5722032 -0.170572E+03 0.112E-01 2.16 0.0 T 2 -170.5716812 0.521990E-03 0.116E-01 2.18 1.0 T 3 -170.5722477 -0.566460E-03 0.716E-02 2.16 1.0 T 4 -170.5725010 -0.253289E-03 0.502E-02 2.16 1.0 T 5 -170.5725056 -0.463028E-05 0.222E-02 2.17 1.0 T 6 -170.5725186 -0.129273E-04 0.374E-03 2.16 2.3 T 7 -170.5725190 -0.408736E-06 0.348E-03 2.16 2.4 T 8 -170.5725194 -0.479496E-06 0.135E-03 2.16 6.3 T 9 -170.5725195 -0.276400E-07 0.673E-04 2.16 12.6 T 10 -170.5725195 -0.407752E-08 0.426E-04 2.16 19.8 T SCC iter. ... 0 min, 0.180 sec gradient ... 0 min, 0.104 sec * total energy : -168.3822806 Eh change -0.2900547E-02 Eh gradient norm : 0.0145332 Eh/α predicted -0.3247601E-02 ( 11.97%) displ. norm : 0.3399503 α lambda -0.2458482E-02 maximum displ.: 0.1279743 α in ANC's #47, #65, #31, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -170.5820074 -0.170582E+03 0.133E-01 2.20 0.0 T 2 -170.5818268 0.180684E-03 0.219E-01 2.22 1.0 T 3 -170.5821250 -0.298230E-03 0.452E-02 2.21 1.0 T 4 -170.5821248 0.205737E-06 0.228E-02 2.20 1.0 T 5 -170.5821317 -0.689964E-05 0.163E-02 2.21 1.0 T 6 -170.5821362 -0.451021E-05 0.361E-03 2.20 2.3 T 7 -170.5821361 0.679603E-07 0.448E-03 2.20 1.9 T 8 -170.5821363 -0.134143E-06 0.107E-03 2.20 7.9 T 9 -170.5821363 -0.253376E-07 0.339E-04 2.20 24.9 T 10 -170.5821363 0.168862E-08 0.313E-04 2.20 27.0 T SCC iter. ... 0 min, 0.181 sec gradient ... 0 min, 0.104 sec * total energy : -168.3822909 Eh change -0.1023795E-04 Eh gradient norm : 0.0246376 Eh/α predicted -0.1371840E-02 (*******%) displ. norm : 0.1532063 α lambda -0.1986398E-02 maximum displ.: 0.0407288 α in ANC's #48, #57, #75, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -170.5715876 -0.170572E+03 0.768E-02 2.17 0.0 T 2 -170.5711648 0.422804E-03 0.139E-01 2.18 1.0 T 3 -170.5717071 -0.542288E-03 0.263E-02 2.18 1.0 T 4 -170.5716917 0.154126E-04 0.286E-02 2.17 1.0 T 5 -170.5717104 -0.187444E-04 0.576E-03 2.17 1.5 T 6 -170.5717110 -0.582784E-06 0.258E-03 2.18 3.3 T 7 -170.5717111 -0.102638E-06 0.213E-03 2.18 4.0 T 8 -170.5717111 -0.301781E-07 0.454E-04 2.18 18.6 T 9 -170.5717111 -0.284055E-08 0.256E-04 2.18 33.0 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.103 sec * total energy : -168.3833927 Eh change -0.1101802E-02 Eh gradient norm : 0.0066692 Eh/α predicted -0.1016512E-02 ( -7.74%) displ. norm : 0.1427912 α lambda -0.3193268E-03 maximum displ.: 0.0482586 α in ANC's #10, #9, #14, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -170.5683139 -0.170568E+03 0.392E-02 2.17 0.0 T 2 -170.5682881 0.257895E-04 0.770E-02 2.18 1.0 T 3 -170.5683231 -0.349771E-04 0.102E-02 2.17 1.0 T 4 -170.5683230 0.380188E-07 0.367E-03 2.17 2.3 T 5 -170.5683233 -0.254679E-06 0.369E-03 2.17 2.3 T 6 -170.5683234 -0.997037E-07 0.692E-04 2.17 12.2 T 7 -170.5683234 -0.354541E-08 0.515E-04 2.17 16.4 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.103 sec * total energy : -168.3836235 Eh change -0.2308519E-03 Eh gradient norm : 0.0042924 Eh/α predicted -0.1629235E-03 ( -29.43%) displ. norm : 0.2689679 α lambda -0.3421166E-03 maximum displ.: 0.1164404 α in ANC's #9, #10, #38, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -170.5656254 -0.170566E+03 0.764E-02 2.17 0.0 T 2 -170.5655125 0.112917E-03 0.163E-01 2.18 1.0 T 3 -170.5656587 -0.146219E-03 0.147E-02 2.17 1.0 T 4 -170.5656587 0.701191E-07 0.108E-02 2.17 1.0 T 5 -170.5656593 -0.664071E-06 0.435E-03 2.17 1.9 T 6 -170.5656595 -0.145499E-06 0.971E-04 2.17 8.7 T 7 -170.5656595 0.638647E-08 0.921E-04 2.17 9.2 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.104 sec * total energy : -168.3838476 Eh change -0.2240225E-03 Eh gradient norm : 0.0048890 Eh/α predicted -0.1834342E-03 ( -18.12%) displ. norm : 0.2084357 α lambda -0.1791920E-03 maximum displ.: 0.1025765 α in ANC's #9, #10, #38, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -170.5673886 -0.170567E+03 0.396E-02 2.19 0.0 T 2 -170.5673623 0.263708E-04 0.830E-02 2.19 1.0 T 3 -170.5673970 -0.347238E-04 0.935E-03 2.19 1.0 T 4 -170.5673970 0.157421E-07 0.432E-03 2.19 2.0 T 5 -170.5673972 -0.193974E-06 0.239E-03 2.19 3.5 T 6 -170.5673972 -0.620109E-07 0.911E-04 2.19 9.3 T 7 -170.5673972 -0.678824E-08 0.595E-04 2.19 14.2 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.104 sec * total energy : -168.3839760 Eh change -0.1284894E-03 Eh gradient norm : 0.0032286 Eh/α predicted -0.9349151E-04 ( -27.24%) displ. norm : 0.3124607 α lambda -0.2253721E-03 maximum displ.: 0.1473485 α in ANC's #9, #10, #14, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -170.5679373 -0.170568E+03 0.135E-01 2.20 0.0 T 2 -170.5675630 0.374263E-03 0.298E-01 2.20 1.0 T 3 -170.5680374 -0.474348E-03 0.198E-02 2.20 1.0 T 4 -170.5680347 0.269994E-05 0.300E-02 2.20 1.0 T 5 -170.5680389 -0.425345E-05 0.321E-03 2.20 2.6 T 6 -170.5680390 -0.115279E-06 0.174E-03 2.20 4.9 T 7 -170.5680391 -0.868803E-08 0.139E-03 2.20 6.1 T 8 -170.5680391 -0.398243E-07 0.550E-04 2.20 15.4 T 9 -170.5680391 -0.651104E-08 0.215E-04 2.20 39.3 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.104 sec * total energy : -168.3840777 Eh change -0.1017051E-03 Eh gradient norm : 0.0093216 Eh/α predicted -0.1236890E-03 ( 21.62%) displ. norm : 0.2316333 α lambda -0.2627545E-03 maximum displ.: 0.1178243 α in ANC's #9, #10, #15, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -170.5718857 -0.170572E+03 0.247E-02 2.22 0.0 T 2 -170.5718643 0.214275E-04 0.415E-02 2.22 1.0 T 3 -170.5718931 -0.288415E-04 0.100E-02 2.22 1.0 T 4 -170.5718927 0.444824E-06 0.115E-02 2.22 1.0 T 5 -170.5718929 -0.202961E-06 0.442E-03 2.22 1.9 T 6 -170.5718934 -0.512331E-06 0.621E-04 2.22 13.6 T 7 -170.5718934 0.115650E-07 0.797E-04 2.22 10.6 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.104 sec * total energy : -168.3842307 Eh change -0.1529552E-03 Eh gradient norm : 0.0032111 Eh/α predicted -0.1384272E-03 ( -9.50%) displ. norm : 0.2296441 α lambda -0.1326233E-03 maximum displ.: 0.1080624 α in ANC's #9, #10, #15, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -170.5718511 -0.170572E+03 0.611E-02 2.23 0.0 T 2 -170.5717883 0.627610E-04 0.132E-01 2.23 1.0 T 3 -170.5718687 -0.803946E-04 0.105E-02 2.23 1.0 T 4 -170.5718681 0.573210E-06 0.127E-02 2.23 1.0 T 5 -170.5718690 -0.850054E-06 0.251E-03 2.23 3.4 T 6 -170.5718691 -0.806011E-07 0.729E-04 2.23 11.6 T 7 -170.5718691 0.112330E-07 0.784E-04 2.23 10.8 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.104 sec * total energy : -168.3843389 Eh change -0.1081585E-03 Eh gradient norm : 0.0028617 Eh/α predicted -0.6981043E-04 ( -35.46%) displ. norm : 0.4084483 α lambda -0.2134772E-03 maximum displ.: 0.1875808 α in ANC's #9, #10, #15, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -170.5692913 -0.170569E+03 0.110E-01 2.23 0.0 T 2 -170.5690774 0.213900E-03 0.236E-01 2.22 1.0 T 3 -170.5693533 -0.275875E-03 0.187E-02 2.23 1.0 T 4 -170.5693512 0.210523E-05 0.247E-02 2.23 1.0 T 5 -170.5693541 -0.294005E-05 0.669E-03 2.23 1.3 T 6 -170.5693547 -0.544024E-06 0.121E-03 2.23 7.0 T 7 -170.5693546 0.496820E-07 0.143E-03 2.23 5.9 T 8 -170.5693547 -0.630470E-07 0.506E-04 2.23 16.7 T 9 -170.5693547 -0.838659E-08 0.181E-04 2.23 46.6 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.104 sec * total energy : -168.3844757 Eh change -0.1368564E-03 Eh gradient norm : 0.0037322 Eh/α predicted -0.1245498E-03 ( -8.99%) displ. norm : 0.2184843 α lambda -0.8985941E-04 maximum displ.: 0.0957726 α in ANC's #9, #15, #10, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -170.5691723 -0.170569E+03 0.293E-02 2.23 0.0 T 2 -170.5691622 0.101337E-04 0.539E-02 2.23 1.0 T 3 -170.5691764 -0.141751E-04 0.897E-03 2.23 1.0 T 4 -170.5691761 0.293876E-06 0.862E-03 2.23 1.0 T 5 -170.5691765 -0.441491E-06 0.339E-03 2.23 2.5 T 6 -170.5691766 -0.106107E-06 0.395E-04 2.23 21.4 T 7 -170.5691766 0.472039E-08 0.446E-04 2.23 18.9 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.104 sec * total energy : -168.3845362 Eh change -0.6049889E-04 Eh gradient norm : 0.0027444 Eh/α predicted -0.4707772E-04 ( -22.18%) displ. norm : 0.2913955 α lambda -0.8247202E-04 maximum displ.: 0.1362282 α in ANC's #9, #15, #10, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -170.5685053 -0.170569E+03 0.605E-02 2.23 0.0 T 2 -170.5684447 0.606299E-04 0.128E-01 2.23 1.0 T 3 -170.5685225 -0.778802E-04 0.119E-02 2.23 1.0 T 4 -170.5685218 0.780642E-06 0.142E-02 2.23 1.0 T 5 -170.5685228 -0.103200E-05 0.349E-03 2.23 2.4 T 6 -170.5685229 -0.138409E-06 0.699E-04 2.23 12.1 T 7 -170.5685229 0.123452E-07 0.866E-04 2.23 9.8 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.104 sec * total energy : -168.3845939 Eh change -0.5765976E-04 Eh gradient norm : 0.0021959 Eh/α predicted -0.4473778E-04 ( -22.41%) displ. norm : 0.2230168 α lambda -0.7650498E-04 maximum displ.: 0.0926897 α in ANC's #9, #15, #10, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -170.5703779 -0.170570E+03 0.233E-02 2.23 0.0 T 2 -170.5703725 0.538476E-05 0.408E-02 2.23 1.0 T 3 -170.5703800 -0.743669E-05 0.822E-03 2.23 1.0 T 4 -170.5703798 0.125967E-06 0.520E-03 2.23 1.6 T 5 -170.5703801 -0.215266E-06 0.140E-03 2.23 6.0 T 6 -170.5703801 -0.225330E-07 0.446E-04 2.23 18.9 T 7 -170.5703801 -0.243119E-09 0.478E-04 2.23 17.7 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.104 sec * total energy : -168.3846415 Eh change -0.4767278E-04 Eh gradient norm : 0.0024439 Eh/α predicted -0.4015821E-04 ( -15.76%) displ. norm : 0.2008384 α lambda -0.4110046E-04 maximum displ.: 0.0861548 α in ANC's #9, #15, #10, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -170.5702765 -0.170570E+03 0.368E-02 2.23 0.0 T 2 -170.5702551 0.213637E-04 0.784E-02 2.23 1.0 T 3 -170.5702825 -0.273437E-04 0.753E-03 2.23 1.1 T 4 -170.5702821 0.317021E-06 0.925E-03 2.23 1.0 T 5 -170.5702826 -0.421878E-06 0.989E-04 2.23 8.5 T 6 -170.5702826 -0.118970E-07 0.544E-04 2.23 15.5 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.104 sec * total energy : -168.3846717 Eh change -0.3016919E-04 Eh gradient norm : 0.0019905 Eh/α predicted -0.2137971E-04 ( -29.13%) displ. norm : 0.3308487 α lambda -0.5268218E-04 maximum displ.: 0.1436749 α in ANC's #15, #9, #5, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -170.5711913 -0.170571E+03 0.375E-02 2.22 0.0 T 2 -170.5711736 0.176961E-04 0.732E-02 2.22 1.0 T 3 -170.5711973 -0.236708E-04 0.110E-02 2.22 1.0 T 4 -170.5711970 0.281249E-06 0.742E-03 2.22 1.1 T 5 -170.5711974 -0.385974E-06 0.257E-03 2.22 3.3 T 6 -170.5711975 -0.729500E-07 0.616E-04 2.22 13.7 T 7 -170.5711975 -0.239447E-08 0.541E-04 2.22 15.6 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.104 sec * total energy : -168.3847184 Eh change -0.4663771E-04 Eh gradient norm : 0.0022136 Eh/α predicted -0.2762692E-04 ( -40.76%) displ. norm : 0.1358977 α lambda -0.3424393E-04 maximum displ.: 0.0594932 α in ANC's #15, #5, #9, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -170.5706971 -0.170571E+03 0.163E-02 2.22 0.0 T 2 -170.5706941 0.295809E-05 0.306E-02 2.22 1.0 T 3 -170.5706981 -0.395676E-05 0.472E-03 2.22 1.8 T 4 -170.5706980 0.121564E-06 0.515E-03 2.22 1.6 T 5 -170.5706981 -0.155281E-06 0.683E-04 2.22 12.4 T 6 -170.5706981 -0.794495E-08 0.283E-04 2.22 29.9 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.104 sec * total energy : -168.3847457 Eh change -0.2730691E-04 Eh gradient norm : 0.0016540 Eh/α predicted -0.1744106E-04 ( -36.13%) displ. norm : 0.3360484 α lambda -0.6153531E-04 maximum displ.: 0.1279772 α in ANC's #5, #15, #6, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -170.5704818 -0.170570E+03 0.230E-02 2.22 0.0 T 2 -170.5704816 0.231717E-06 0.213E-02 2.22 1.0 T 3 -170.5704826 -0.100694E-05 0.151E-02 2.22 1.0 T 4 -170.5704832 -0.628199E-06 0.332E-03 2.22 2.5 T 5 -170.5704834 -0.189606E-06 0.140E-03 2.22 6.0 T 6 -170.5704834 -0.622512E-07 0.587E-04 2.22 14.4 T 7 -170.5704835 -0.725521E-08 0.351E-04 2.22 24.1 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.104 sec * total energy : -168.3847947 Eh change -0.4905392E-04 Eh gradient norm : 0.0029144 Eh/α predicted -0.3231434E-04 ( -34.12%) displ. norm : 0.1185444 α lambda -0.2653720E-04 maximum displ.: 0.0459636 α in ANC's #5, #15, #6, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -170.5699044 -0.170570E+03 0.103E-02 2.22 0.0 T 2 -170.5699038 0.638970E-06 0.155E-02 2.22 1.0 T 3 -170.5699048 -0.103977E-05 0.450E-03 2.22 1.9 T 4 -170.5699048 0.627128E-07 0.315E-03 2.22 2.7 T 5 -170.5699049 -0.108456E-06 0.137E-03 2.22 6.2 T 6 -170.5699049 -0.142818E-07 0.145E-04 2.22 58.2 T 7 -170.5699049 0.378634E-09 0.153E-04 2.22 55.1 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.104 sec * total energy : -168.3848185 Eh change -0.2375539E-04 Eh gradient norm : 0.0022733 Eh/α predicted -0.1345610E-04 ( -43.36%) displ. norm : 0.3234389 α lambda -0.9356113E-04 maximum displ.: 0.1305724 α in ANC's #5, #6, #7, ... * RMSD in coord.: 0.3085570 α energy gain -0.1812054E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0106830317454510E-002 Lowest eigenvalues of input Hessian 0.010000 0.010070 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010139 0.010235 0.010243 0.010281 0.010331 0.010415 0.010528 0.010620 0.010749 0.010799 Highest eigenvalues 1.478185 1.488363 1.493478 1.525421 1.541038 2.194775 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -170.5701874 -0.170570E+03 0.231E-02 2.22 0.0 T 2 -170.5701865 0.895078E-06 0.274E-02 2.22 1.0 T 3 -170.5701892 -0.275627E-05 0.128E-02 2.22 1.0 T 4 -170.5701892 0.340233E-07 0.427E-03 2.22 2.0 T 5 -170.5701896 -0.365313E-06 0.245E-03 2.22 3.5 T 6 -170.5701896 -0.753349E-07 0.441E-04 2.22 19.2 T 7 -170.5701896 0.523215E-09 0.336E-04 2.22 25.2 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.103 sec * total energy : -168.3848826 Eh change -0.6416585E-04 Eh gradient norm : 0.0017511 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0644890 α lambda -0.3145846E-05 maximum displ.: 0.0230087 α in ANC's #25, #1, #22, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -170.5702564 -0.170570E+03 0.763E-02 2.22 0.0 T 2 -170.5701602 0.962461E-04 0.169E-01 2.22 1.0 T 3 -170.5702830 -0.122872E-03 0.942E-03 2.22 1.0 T 4 -170.5702821 0.903338E-06 0.139E-02 2.22 1.0 T 5 -170.5702835 -0.132197E-05 0.246E-03 2.22 3.4 T 6 -170.5702836 -0.939255E-07 0.958E-04 2.22 8.8 T 7 -170.5702836 -0.536158E-08 0.776E-04 2.22 10.9 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.104 sec * total energy : -168.3849052 Eh change -0.2255826E-04 Eh gradient norm : 0.0014089 Eh/α predicted -0.1402307E-04 ( -37.84%) displ. norm : 0.1703158 α lambda -0.6055055E-04 maximum displ.: 0.0552791 α in ANC's #1, #17, #18, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -170.5697991 -0.170570E+03 0.116E-01 2.20 0.0 T 2 -170.5696020 0.197156E-03 0.245E-01 2.20 1.0 T 3 -170.5698628 -0.260787E-03 0.171E-02 2.20 1.0 T 4 -170.5698588 0.396180E-05 0.259E-02 2.20 1.0 T 5 -170.5698639 -0.512210E-05 0.648E-03 2.20 1.3 T 6 -170.5698648 -0.875060E-06 0.139E-03 2.20 6.1 T 7 -170.5698648 -0.162291E-08 0.143E-03 2.20 5.9 T 8 -170.5698648 -0.188705E-07 0.348E-04 2.20 24.3 T 9 -170.5698648 -0.766477E-09 0.189E-04 2.20 44.7 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.104 sec * total energy : -168.3848092 Eh change 0.9597933E-04 Eh gradient norm : 0.0092002 Eh/α predicted -0.3068188E-04 (-131.97%) displ. norm : 0.0456045 α lambda -0.1801389E-03 maximum displ.: 0.0160335 α in ANC's #22, #25, #60, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -170.5703321 -0.170570E+03 0.373E-02 2.21 0.0 T 2 -170.5703156 0.164923E-04 0.717E-02 2.21 1.0 T 3 -170.5703391 -0.234679E-04 0.777E-03 2.21 1.1 T 4 -170.5703385 0.615261E-06 0.923E-03 2.21 1.0 T 5 -170.5703393 -0.817897E-06 0.210E-03 2.21 4.0 T 6 -170.5703394 -0.144359E-06 0.631E-04 2.21 13.4 T 7 -170.5703394 -0.223409E-08 0.557E-04 2.21 15.2 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.104 sec * total energy : -168.3849280 Eh change -0.1188151E-03 Eh gradient norm : 0.0038465 Eh/α predicted -0.9025691E-04 ( -24.04%) displ. norm : 0.0399926 α lambda -0.4623388E-04 maximum displ.: 0.0118666 α in ANC's #22, #12, #8, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -170.5704154 -0.170570E+03 0.114E-02 2.22 0.0 T 2 -170.5704139 0.149640E-05 0.182E-02 2.22 1.0 T 3 -170.5704165 -0.260719E-05 0.397E-03 2.22 2.1 T 4 -170.5704164 0.582373E-07 0.374E-03 2.22 2.3 T 5 -170.5704166 -0.148419E-06 0.104E-03 2.22 8.1 T 6 -170.5704166 -0.234260E-07 0.218E-04 2.22 38.7 T 7 -170.5704166 -0.200487E-09 0.194E-04 2.22 43.5 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.104 sec * total energy : -168.3849555 Eh change -0.2746477E-04 Eh gradient norm : 0.0011443 Eh/α predicted -0.2315445E-04 ( -15.69%) displ. norm : 0.0786790 α lambda -0.1321549E-04 maximum displ.: 0.0293107 α in ANC's #3, #17, #1, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -170.5704443 -0.170570E+03 0.198E-02 2.22 0.0 T 2 -170.5704374 0.693104E-05 0.435E-02 2.22 1.0 T 3 -170.5704463 -0.892248E-05 0.362E-03 2.22 2.3 T 4 -170.5704463 -0.604786E-09 0.248E-03 2.22 3.4 T 5 -170.5704464 -0.383508E-07 0.101E-03 2.22 8.4 T 6 -170.5704464 -0.774625E-08 0.284E-04 2.22 29.7 T 7 -170.5704464 0.328527E-09 0.182E-04 2.22 46.5 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.104 sec * total energy : -168.3849705 Eh change -0.1500146E-04 Eh gradient norm : 0.0012075 Eh/α predicted -0.6628228E-05 ( -55.82%) displ. norm : 0.2129254 α lambda -0.2854369E-04 maximum displ.: 0.0808375 α in ANC's #1, #3, #17, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -170.5702874 -0.170570E+03 0.600E-02 2.21 0.0 T 2 -170.5702225 0.648331E-04 0.133E-01 2.21 1.0 T 3 -170.5703047 -0.821562E-04 0.920E-03 2.21 1.0 T 4 -170.5703044 0.252669E-06 0.103E-02 2.21 1.0 T 5 -170.5703050 -0.531931E-06 0.171E-03 2.21 4.9 T 6 -170.5703050 -0.186438E-07 0.765E-04 2.21 11.0 T 7 -170.5703050 0.275350E-09 0.673E-04 2.21 12.6 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.103 sec * total energy : -168.3850024 Eh change -0.3189870E-04 Eh gradient norm : 0.0013317 Eh/α predicted -0.1456052E-04 ( -54.35%) displ. norm : 0.2735546 α lambda -0.2736902E-04 maximum displ.: 0.1169537 α in ANC's #1, #3, #17, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -170.5700558 -0.170570E+03 0.779E-02 2.20 0.0 T 2 -170.5699479 0.107952E-03 0.172E-01 2.20 1.0 T 3 -170.5700845 -0.136610E-03 0.118E-02 2.20 1.0 T 4 -170.5700837 0.735511E-06 0.146E-02 2.20 1.0 T 5 -170.5700849 -0.118667E-05 0.181E-03 2.21 4.7 T 6 -170.5700850 -0.256932E-07 0.108E-03 2.20 7.8 T 7 -170.5700850 -0.518608E-08 0.855E-04 2.20 9.9 T 8 -170.5700850 -0.872626E-08 0.284E-04 2.20 29.7 T SCC iter. ... 0 min, 0.145 sec gradient ... 0 min, 0.104 sec * total energy : -168.3850277 Eh change -0.2526926E-04 Eh gradient norm : 0.0017395 Eh/α predicted -0.1414042E-04 ( -44.04%) displ. norm : 0.1880745 α lambda -0.2402358E-04 maximum displ.: 0.0863556 α in ANC's #1, #3, #12, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -170.5710286 -0.170571E+03 0.125E-02 2.21 0.0 T 2 -170.5710261 0.257199E-05 0.132E-02 2.21 1.0 T 3 -170.5710286 -0.257998E-05 0.810E-03 2.21 1.0 T 4 -170.5710296 -0.932069E-06 0.535E-03 2.21 1.6 T 5 -170.5710297 -0.141376E-06 0.129E-03 2.21 6.5 T 6 -170.5710297 -0.201728E-07 0.264E-04 2.21 32.0 T 7 -170.5710297 0.719879E-08 0.407E-04 2.21 20.7 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.104 sec * total energy : -168.3850436 Eh change -0.1598145E-04 Eh gradient norm : 0.0033054 Eh/α predicted -0.1220215E-04 ( -23.65%) displ. norm : 0.1479204 α lambda -0.3024922E-04 maximum displ.: 0.0707565 α in ANC's #1, #3, #12, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -170.5710106 -0.170571E+03 0.418E-02 2.20 0.0 T 2 -170.5709794 0.312377E-04 0.913E-02 2.20 1.0 T 3 -170.5710191 -0.397168E-04 0.627E-03 2.20 1.3 T 4 -170.5710189 0.245601E-06 0.687E-03 2.20 1.2 T 5 -170.5710192 -0.363633E-06 0.135E-03 2.20 6.3 T 6 -170.5710193 -0.250655E-07 0.544E-04 2.20 15.5 T 7 -170.5710193 -0.573010E-09 0.528E-04 2.20 16.0 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.104 sec * total energy : -168.3850683 Eh change -0.2468239E-04 Eh gradient norm : 0.0019672 Eh/α predicted -0.1545648E-04 ( -37.38%) displ. norm : 0.3854494 α lambda -0.4885952E-04 maximum displ.: 0.1851492 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -170.5704770 -0.170570E+03 0.845E-02 2.19 0.0 T 2 -170.5703459 0.131091E-03 0.183E-01 2.18 1.0 T 3 -170.5705134 -0.167531E-03 0.139E-02 2.19 1.0 T 4 -170.5705121 0.128779E-05 0.133E-02 2.19 1.0 T 5 -170.5705139 -0.177704E-05 0.290E-03 2.19 2.9 T 6 -170.5705141 -0.132432E-06 0.893E-04 2.19 9.5 T 7 -170.5705141 -0.306790E-08 0.965E-04 2.19 8.8 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.104 sec * total energy : -168.3851119 Eh change -0.4360633E-04 Eh gradient norm : 0.0024240 Eh/α predicted -0.2604648E-04 ( -40.27%) displ. norm : 0.1804252 α lambda -0.3370702E-04 maximum displ.: 0.0861885 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -170.5706692 -0.170571E+03 0.992E-03 2.19 0.0 T 2 -170.5706692 -0.258740E-07 0.734E-03 2.19 1.2 T 3 -170.5706690 0.264128E-06 0.878E-03 2.19 1.0 T 4 -170.5706694 -0.407003E-06 0.884E-04 2.19 9.6 T 5 -170.5706694 -0.116939E-07 0.801E-04 2.19 10.6 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.104 sec * total energy : -168.3851402 Eh change -0.2822582E-04 Eh gradient norm : 0.0014398 Eh/α predicted -0.1740374E-04 ( -38.34%) displ. norm : 0.6566762 α lambda -0.6231305E-04 maximum displ.: 0.3093652 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -170.5694556 -0.170569E+03 0.360E-02 2.18 0.0 T 2 -170.5694531 0.249353E-05 0.334E-02 2.18 1.0 T 3 -170.5694550 -0.185914E-05 0.261E-02 2.18 1.0 T 4 -170.5694578 -0.286993E-05 0.685E-03 2.18 1.2 T 5 -170.5694582 -0.401326E-06 0.200E-03 2.18 4.2 T 6 -170.5694583 -0.386162E-07 0.611E-04 2.18 13.8 T 7 -170.5694583 -0.496271E-09 0.567E-04 2.18 14.9 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.104 sec * total energy : -168.3851938 Eh change -0.5362449E-04 Eh gradient norm : 0.0031219 Eh/α predicted -0.3713003E-04 ( -30.76%) displ. norm : 0.1534643 α lambda -0.2649173E-04 maximum displ.: 0.0709471 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -170.5702477 -0.170570E+03 0.855E-03 2.18 0.0 T 2 -170.5702472 0.555785E-06 0.948E-03 2.18 1.0 T 3 -170.5702478 -0.627689E-06 0.543E-03 2.18 1.6 T 4 -170.5702479 -0.144661E-06 0.285E-03 2.18 3.0 T 5 -170.5702480 -0.367604E-07 0.496E-04 2.18 17.1 T 6 -170.5702480 -0.268182E-08 0.161E-04 2.18 52.6 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.104 sec * total energy : -168.3852172 Eh change -0.2336939E-04 Eh gradient norm : 0.0025722 Eh/α predicted -0.1355866E-04 ( -41.98%) displ. norm : 0.3416533 α lambda -0.7120695E-04 maximum displ.: 0.1510707 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -170.5719434 -0.170572E+03 0.184E-02 2.18 0.0 T 2 -170.5719423 0.117385E-05 0.174E-02 2.18 1.0 T 3 -170.5719432 -0.942857E-06 0.132E-02 2.18 1.0 T 4 -170.5719442 -0.989325E-06 0.545E-03 2.18 1.6 T 5 -170.5719443 -0.143282E-06 0.128E-03 2.18 6.6 T 6 -170.5719443 -0.164396E-07 0.337E-04 2.18 25.1 T 7 -170.5719443 -0.312639E-12 0.239E-04 2.18 35.4 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.104 sec * total energy : -168.3852690 Eh change -0.5188758E-04 Eh gradient norm : 0.0015547 Eh/α predicted -0.3976160E-04 ( -23.37%) displ. norm : 0.6285455 α lambda -0.4889464E-04 maximum displ.: 0.2859980 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -170.5705399 -0.170571E+03 0.333E-02 2.17 0.0 T 2 -170.5705372 0.265267E-05 0.336E-02 2.17 1.0 T 3 -170.5705405 -0.323896E-05 0.217E-02 2.17 1.0 T 4 -170.5705419 -0.139014E-05 0.500E-03 2.17 1.7 T 5 -170.5705421 -0.193768E-06 0.204E-03 2.17 4.1 T 6 -170.5705421 -0.363821E-07 0.541E-04 2.17 15.6 T 7 -170.5705421 -0.283984E-08 0.381E-04 2.17 22.2 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.104 sec * total energy : -168.3853148 Eh change -0.4570870E-04 Eh gradient norm : 0.0021132 Eh/α predicted -0.2874285E-04 ( -37.12%) displ. norm : 0.1920643 α lambda -0.2994853E-04 maximum displ.: 0.0829418 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -170.5713336 -0.170571E+03 0.177E-02 2.17 0.0 T 2 -170.5713270 0.654455E-05 0.328E-02 2.17 1.0 T 3 -170.5713355 -0.842747E-05 0.579E-03 2.17 1.5 T 4 -170.5713353 0.121310E-06 0.639E-03 2.17 1.3 T 5 -170.5713355 -0.180495E-06 0.109E-03 2.17 7.7 T 6 -170.5713355 -0.129594E-07 0.269E-04 2.17 31.5 T 7 -170.5713355 0.206109E-08 0.297E-04 2.17 28.4 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.104 sec * total energy : -168.3853384 Eh change -0.2363577E-04 Eh gradient norm : 0.0015847 Eh/α predicted -0.1552735E-04 ( -34.31%) displ. norm : 0.4930733 α lambda -0.4537533E-04 maximum displ.: 0.2197698 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -170.5702391 -0.170570E+03 0.336E-02 2.17 0.0 T 2 -170.5702035 0.355317E-04 0.511E-02 2.16 1.0 T 3 -170.5702487 -0.451179E-04 0.157E-02 2.17 1.0 T 4 -170.5702484 0.209504E-06 0.164E-02 2.17 1.0 T 5 -170.5702498 -0.139570E-05 0.265E-03 2.17 3.2 T 6 -170.5702499 -0.744082E-07 0.714E-04 2.17 11.8 T 7 -170.5702499 -0.190443E-08 0.638E-04 2.17 13.3 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.104 sec * total energy : -168.3853748 Eh change -0.3640903E-04 Eh gradient norm : 0.0017030 Eh/α predicted -0.2514447E-04 ( -30.94%) displ. norm : 0.1051212 α lambda -0.1495405E-04 maximum displ.: 0.0363693 α in ANC's #12, #1, #6, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -170.5715211 -0.170572E+03 0.197E-02 2.17 0.0 T 2 -170.5715152 0.589078E-05 0.409E-02 2.17 1.0 T 3 -170.5715229 -0.770134E-05 0.446E-03 2.17 1.9 T 4 -170.5715229 0.485951E-07 0.421E-03 2.17 2.0 T 5 -170.5715229 -0.866639E-07 0.105E-03 2.17 8.0 T 6 -170.5715229 -0.106401E-07 0.275E-04 2.17 30.7 T 7 -170.5715229 0.820336E-09 0.287E-04 2.17 29.4 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.104 sec * total energy : -168.3853898 Eh change -0.1503829E-04 Eh gradient norm : 0.0017628 Eh/α predicted -0.7515570E-05 ( -50.02%) displ. norm : 0.1290866 α lambda -0.1973123E-04 maximum displ.: 0.0483144 α in ANC's #8, #2, #15, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -170.5705820 -0.170571E+03 0.218E-02 2.17 0.0 T 2 -170.5705730 0.904978E-05 0.462E-02 2.17 1.0 T 3 -170.5705848 -0.118698E-04 0.486E-03 2.17 1.7 T 4 -170.5705848 0.530848E-07 0.287E-03 2.17 2.9 T 5 -170.5705849 -0.753308E-07 0.165E-03 2.17 5.1 T 6 -170.5705849 -0.485090E-07 0.364E-04 2.17 23.2 T 7 -170.5705849 0.830056E-09 0.507E-04 2.17 16.7 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.104 sec * total energy : -168.3854059 Eh change -0.1609666E-04 Eh gradient norm : 0.0010466 Eh/α predicted -0.9942359E-05 ( -38.23%) displ. norm : 0.0596788 α lambda -0.7020826E-05 maximum displ.: 0.0196146 α in ANC's #8, #6, #21, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -170.5707009 -0.170571E+03 0.209E-02 2.17 0.0 T 2 -170.5706909 0.996817E-05 0.464E-02 2.17 1.0 T 3 -170.5707036 -0.126618E-04 0.325E-03 2.17 2.6 T 4 -170.5707035 0.417620E-07 0.288E-03 2.17 2.9 T 5 -170.5707036 -0.655702E-07 0.967E-04 2.17 8.7 T 6 -170.5707036 -0.125203E-07 0.201E-04 2.17 42.0 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.104 sec * total energy : -168.3854138 Eh change -0.7832477E-05 Eh gradient norm : 0.0007724 Eh/α predicted -0.3519925E-05 ( -55.06%) displ. norm : 0.1103773 α lambda -0.1100036E-04 maximum displ.: 0.0423702 α in ANC's #8, #2, #6, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -170.5707581 -0.170571E+03 0.348E-02 2.17 0.0 T 2 -170.5707350 0.230655E-04 0.770E-02 2.18 1.0 T 3 -170.5707644 -0.293181E-04 0.521E-03 2.17 1.6 T 4 -170.5707643 0.108115E-06 0.498E-03 2.17 1.7 T 5 -170.5707644 -0.179987E-06 0.130E-03 2.17 6.5 T 6 -170.5707645 -0.169205E-07 0.344E-04 2.17 24.6 T 7 -170.5707645 -0.716227E-10 0.359E-04 2.17 23.5 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.104 sec * total energy : -168.3854244 Eh change -0.1068034E-04 Eh gradient norm : 0.0010548 Eh/α predicted -0.5533125E-05 ( -48.19%) displ. norm : 0.0922193 α lambda -0.6366326E-05 maximum displ.: 0.0398944 α in ANC's #2, #8, #10, ... * RMSD in coord.: 0.3305246 α energy gain -0.6059728E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0080166405513244E-002 Lowest eigenvalues of input Hessian 0.010000 0.010079 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010109 0.010219 0.010229 0.010259 0.010303 0.010446 0.010526 0.010577 0.010722 0.010803 Highest eigenvalues 1.479886 1.489132 1.496406 1.523619 1.537723 2.191390 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -170.5705841 -0.170571E+03 0.209E-02 2.18 0.0 T 2 -170.5705750 0.901477E-05 0.456E-02 2.18 1.0 T 3 -170.5705866 -0.115178E-04 0.365E-03 2.18 2.3 T 4 -170.5705865 0.586889E-07 0.469E-03 2.18 1.8 T 5 -170.5705866 -0.865282E-07 0.104E-03 2.18 8.1 T 6 -170.5705866 -0.121543E-07 0.243E-04 2.18 34.8 T 7 -170.5705866 0.106311E-08 0.281E-04 2.18 30.1 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.103 sec * total energy : -168.3854311 Eh change -0.6614036E-05 Eh gradient norm : 0.0008737 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0183919 α lambda -0.3226210E-05 maximum displ.: 0.0042488 α in ANC's #17, #2, #34, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -170.5707710 -0.170571E+03 0.786E-03 2.17 0.0 T 2 -170.5707690 0.196071E-05 0.170E-02 2.17 1.0 T 3 -170.5707715 -0.251607E-05 0.155E-03 2.17 5.4 T 4 -170.5707715 0.125884E-07 0.184E-03 2.17 4.6 T 5 -170.5707715 -0.172685E-07 0.531E-04 2.17 15.9 T 6 -170.5707715 -0.391324E-08 0.114E-04 2.17 74.4 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.103 sec * total energy : -168.3854340 Eh change -0.2975736E-05 Eh gradient norm : 0.0004578 Eh/α predicted -0.1641906E-05 ( -44.82%) displ. norm : 0.0466267 α lambda -0.5512388E-05 maximum displ.: 0.0130979 α in ANC's #2, #17, #3, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 44 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0187361 Eh -11.7571 kcal/mol total RMSD : 0.5745364 a0 0.3040 Å total power (kW/mol): -1.1179914 (step) -3.8340 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 12.830 sec optimizer setup ... 0 min, 0.001 sec ( 0.011%) model hessian ... 0 min, 1.070 sec ( 8.343%) ANC generation ... 0 min, 0.056 sec ( 0.437%) coordinate transformation ... 0 min, 0.005 sec ( 0.038%) single point calculation ... 0 min, 11.619 sec ( 90.562%) optimization log ... 0 min, 0.028 sec ( 0.221%) hessian update ... 0 min, 0.006 sec ( 0.048%) rational function ... 0 min, 0.029 sec ( 0.225%) ================ final structure: ================ 140 xtb: 6.5.1 (b24c23e) N -3.08672156163241 -3.51913592745766 2.48327975817640 C -2.90430294901847 -4.41466985992657 1.36038006631479 C -2.34782569036067 -5.74634484892070 1.85687325705387 N -3.15724839195667 -6.22041808442764 2.97287551540896 C -4.36704859939613 -6.89919431519842 2.52211259633660 C -5.44906636562408 -6.66149171596724 3.57283676818963 N -5.63516734413121 -5.23214847982820 3.75392010862135 Mo -3.80678445537344 -4.39714984935545 4.12187597164448 N -2.59283810443528 -5.30019276498592 5.45727378752594 C -1.63097503352109 -6.19648360001134 4.85551817202109 C -2.36925812604032 -7.07888198837810 3.85088765548800 H -1.15729442556941 -6.86062128076762 5.57986149081057 H -0.82444790865480 -5.63965556111989 4.34126512654923 H -3.03832849064800 -7.73005272049274 4.41937032997006 H -1.67492025293693 -7.71173757160602 3.27707272477344 H -6.36209619918337 -7.17433790165035 3.25624180637739 H -5.13969909738091 -7.14163795859675 4.52066476381246 H -4.70069444120503 -6.45261293755920 1.58268730088752 H -4.18997065408807 -7.97332609272646 2.35706963061538 H -2.20998285608365 -4.02607283383332 0.61412374904650 H -3.85979981676733 -4.57915491050252 0.83074833984681 H -1.32952667333330 -5.57110069615488 2.21803666540761 H -2.30688621096042 -6.48984065935963 1.04491722891483 C -1.74467325306946 -0.70071562806118 -3.45938096144608 C -2.19526318637389 -0.57122476101843 -2.00955480192886 C -2.78540719708436 -1.89362441246670 -1.49396918728618 N -3.26410402601634 -1.91330631268878 -0.12569204717362 C -4.40105932068644 -1.05315574193674 0.12641181279934 C -4.97191730544279 -1.39090057413397 1.49813065660907 C -3.91708306144891 -1.20130880523474 2.57952888039827 C -2.70429650154853 -2.11395835062387 2.29438071443952 C -1.58389495965066 -1.83110087570421 3.33482214451662 C -1.12277522553743 -0.38224004847274 3.53138594807731 C 0.18971656038438 -0.54323772255317 4.29244660729499 C 0.87217230266153 -1.71220263255053 3.58079490614462 C -0.27419463259136 -2.61366736035969 3.08892887737400 C -2.23583354631400 -1.70442514481814 0.87469652333462 C -10.32245049805126 0.41072331235442 4.16667803628364 C -9.98952118017420 -0.99063586189620 4.66591734961283 C -8.57717577561750 -1.40840503830339 4.25341119658637 N -8.32967798955076 -2.81872850928507 4.49163858685612 C -8.33996786263650 -3.14308299675734 5.91022259831808 C -7.63621393949041 -4.47430239265809 6.17015887527262 C -7.80741666334106 -5.39087843019603 4.96786813923571 C -7.04010315182473 -4.81153762611917 3.74831772766719 C -7.77291660695421 -5.27806910296248 2.44418687296057 C -9.20165333911618 -4.72092788139983 2.28056763949652 C -9.35365953724007 -4.44172465152488 0.78576659823262 C -7.96849108891343 -3.95095743143860 0.38123973141137 C -7.02716130273017 -4.87561359866817 1.15481318655663 C -7.10116938068397 -3.27440331058899 3.84602837519231 C -1.58627018186925 -9.91567793354929 10.35439419607282 C -2.12581541532372 -8.64001704112333 9.71924341625796 C -1.95656677119264 -8.66761661174886 8.19115285924006 N -2.53455090962665 -7.56837087543509 7.44230044508655 C -3.99079297985485 -7.49605141131682 7.47344195580738 C -4.49610089686396 -6.24434654144359 8.18133730492678 C -4.01714425149062 -5.01647752339992 7.41038975429827 C -2.54678074557625 -5.12854747864452 6.91292856039011 C -1.79020279391117 -3.79977001193481 7.23587560171599 C -1.73951975887718 -3.39591387691147 8.72877715972489 C -0.26877494235599 -3.47814642799088 9.13654578850655 C 0.45809985619484 -3.05605960054930 7.86628460936890 C -0.31939595011235 -3.77973325123783 6.76709351443430 C -1.90256522660792 -6.28721444946885 7.70799375722818 H -1.33383927059067 0.24101654030287 -3.81661862843803 H -2.58419802918244 -0.97329575065298 -4.09557562781714 H -0.97920257403860 -1.46827874879746 -3.55480747593395 H -2.94802461398192 0.21585267398172 -1.93346949970964 H -1.34376473177962 -0.28526446204208 -1.38817956030784 H -3.63054109801480 -2.17584582056582 -2.12991955432316 H -2.02592342583473 -2.67790391902978 -1.58675698587364 H -4.12396719762555 0.01719039222621 0.10657937722528 H -5.14730688831682 -1.22960385424942 -0.65287145632462 H -5.84035624804360 -0.76207207341726 1.70266978053856 H -5.28119046164339 -2.43599009061491 1.50307526024496 H -3.59435975604569 -0.15812997610426 2.58751732739029 H -4.33084989593310 -1.45161623426228 3.55166033114066 H -2.01116102266996 -2.17680915513834 4.28539119232749 H -0.92902054272834 0.10579801372731 2.57527238039152 H -1.84971776119855 0.20853271495985 4.08593874542793 H 0.79729586981066 0.36115348724205 4.28125361126562 H -0.02187163619042 -0.80265375178130 5.33056504805698 H 1.44495544612741 -1.33809129053820 2.73092176216005 H 1.56049694776596 -2.24239447132200 4.23836950143698 H -0.29860385784707 -3.56150644802836 3.62706192368843 H -0.13854985468034 -2.84563903605590 2.03417611553427 H -1.34042755725720 -2.24439457422008 0.56238958401020 H -1.96190908409425 -0.63776852791403 0.93554479054245 H -9.61070029450294 1.13292711962072 4.56150362671593 H -10.28270731853044 0.44960531845497 3.08020815956454 H -11.32080161361956 0.70023210671015 4.48622414301953 H -10.08043681568709 -1.01514038828934 5.75269455511031 H -10.69857309950539 -1.70980916821362 4.25152509953562 H -7.83511431918627 -0.77372524122080 4.77315621705733 H -8.46750200509421 -1.23329657134367 3.17918547550034 H -9.38659454401197 -3.21122389054748 6.22512616587909 H -7.85288967618894 -2.34927720263383 6.50454870080660 H -6.57112626770116 -4.29954013132974 6.32693269310202 H -8.04439024515980 -4.93457542693409 7.07216020648808 H -7.43740597584766 -6.39063965159190 5.20127969894399 H -8.86842914022365 -5.46490847852039 4.73197307176945 H -7.85766871621285 -6.36837167106524 2.47604752755520 H -9.95234774437456 -5.43022419127307 2.62992630963222 H -9.31045015028650 -3.80210202807110 2.85126378107379 H -9.59018403670410 -5.36360679187611 0.24965812399521 H -10.13685832540666 -3.71317815516364 0.57863601482448 H -7.83674487738335 -2.91637813047495 0.70124859083708 H -7.80044344499544 -3.99780951279426 -0.69488074847925 H -6.07670487519722 -4.39412884058558 1.39397407387940 H -6.81748592521110 -5.76265857736419 0.55296954072716 H -6.21762375056701 -2.91910572952942 4.37760026293695 H -7.08204205518559 -2.85124954766508 2.84344583402660 H -2.12124293612712 -10.78555555929435 9.97849192176435 H -1.70268352463486 -9.88131765974542 11.43546755110805 H -0.52961694637965 -10.03823589465444 10.12565958493189 H -3.18433147676068 -8.53179807478694 9.96634289135239 H -1.59442646409915 -7.78024402793834 10.13253129719391 H -0.88756393176598 -8.69486487435185 7.95442118264434 H -2.40353461341836 -9.58801881496507 7.80180913709572 H -4.39862547724952 -8.39812458567930 7.93573144398325 H -4.35088894600514 -7.45939929076014 6.43450935707855 H -4.13647011130103 -6.22906339586872 9.21296141371026 H -5.58708896858052 -6.25371740743163 8.21432863595916 H -4.62088231378179 -4.91353484303522 6.50090280231819 H -4.15995418417355 -4.12222663847574 8.01987939057436 H -2.33279426373730 -3.03543076693199 6.67342154631106 H -2.37146725921125 -4.01613036490605 9.36184528091171 H -2.08247633059391 -2.36453984547941 8.83784221126859 H -0.03976723618715 -2.83990291644388 9.98941283222412 H -0.00197282843815 -4.50496400699447 9.39193313400007 H 1.51440673105127 -3.32337787686669 7.87240771804374 H 0.37666754227626 -1.97515501011503 7.73867781064478 H 0.06868561221333 -4.79127168276822 6.65767088764816 H -0.22287164957005 -3.27924248827523 5.80777355972740 H -1.96701729327033 -6.01021068859661 8.76950237528919 H -0.83858165543583 -6.39568216503535 7.48492465948686 N -4.22483028426315 -3.01742628748100 5.11188496267064 N -4.56938077937927 -2.01385156094731 5.75380066886106 H -4.33346908556618 -2.01638168465719 6.74505154243007 Bond Distances (Angstroems) --------------------------- N1-C2=1.4478 N1-Mo8=1.9936 N1-C31=1.4685 C2-N1=1.4478 C2-C3=1.5263 C2-H20=1.0909 C2-H21=1.1048 C3-C2=1.5263 C3-N4=1.4579 C3-H22=1.0946 C3-H23=1.1017 N4-C3=1.4579 N4-C5=1.4586 N4-Mo8=2.2509 N4-C11=1.4590 C5-N4=1.4586 C5-C6=1.5269 C5-H18=1.0924 C5-H19=1.1011 C6-C5=1.5269 C6-N7=1.4527 C6-Mo8=2.8506 C6-H16=1.0940 C6-H17=1.1066 N7-C6=1.4527 N7-Mo8=2.0434 N7-C45=1.4666 Mo8-N1=1.9936 Mo8-N4=2.2509 Mo8-C6=2.8506 Mo8-N7=2.0434 Mo8-N9=2.0180 Mo8-N138=1.7489 N9-Mo8=2.0180 N9-C10=1.4459 N9-C59=1.4665 C10-N9=1.4459 C10-C11=1.5274 C10-H12=1.0909 C10-H13=1.1068 C11-N4=1.4590 C11-C10=1.5274 C11-H14=1.0931 C11-H15=1.1009 H12-C10=1.0909 H13-C10=1.1068 H14-C11=1.0931 H15-C11=1.1009 H16-C6=1.0940 H17-C6=1.1066 H18-C5=1.0924 H19-C5=1.1011 H20-C2=1.0909 H21-C2=1.1048 H22-C3=1.0946 H23-C3=1.1017 C24-C25=1.5237 C24-H66=1.0878 C24-H67=1.0880 C24-H68=1.0882 C25-C24=1.5237 C25-C26=1.5372 C25-H69=1.0918 C25-H70=1.0922 C26-C25=1.5372 C26-N27=1.4497 C26-H71=1.0947 C26-H72=1.0957 N27-C26=1.4497 N27-C28=1.4478 N27-C37=1.4497 C28-N27=1.4478 C28-C29=1.5237 C28-H73=1.1058 C28-H74=1.0933 C29-C28=1.5237 C29-C30=1.5225 C29-H75=1.0915 C29-H76=1.0899 C30-C29=1.5225 C30-C31=1.5444 C30-H77=1.0920 C30-H78=1.0858 C31-N1=1.4685 C31-C30=1.5444 C31-C32=1.5549 C31-C37=1.5501 C32-C31=1.5549 C32-C33=1.5331 C32-C36=1.5454 C32-H79=1.0980 C33-C32=1.5331 C33-C34=1.5257 C33-H80=1.0908 C33-H81=1.0886 C34-C33=1.5257 C34-C35=1.5293 C34-H82=1.0896 C34-H83=1.0908 C35-C34=1.5293 C35-C36=1.5391 C35-H84=1.0910 C35-H85=1.0896 C36-C32=1.5454 C36-C35=1.5391 C36-H86=1.0902 C36-H87=1.0884 C37-N27=1.4497 C37-C31=1.5501 C37-H88=1.0913 C37-H89=1.1029 C38-C39=1.5244 C38-H90=1.0881 C38-H91=1.0879 C38-H92=1.0875 C39-C38=1.5244 C39-C40=1.5295 C39-H93=1.0908 C39-H94=1.0916 C40-C39=1.5295 C40-N41=1.4516 C40-H95=1.1062 C40-H96=1.0939 N41-C40=1.4516 N41-C42=1.4552 N41-C51=1.4607 C42-N41=1.4552 C42-C43=1.5281 C42-H97=1.0951 C42-H98=1.1048 C43-C42=1.5281 C43-C44=1.5215 C43-H99=1.0907 C43-H100=1.0918 C44-C43=1.5215 C44-C45=1.5530 C44-H101=1.0913 C44-H102=1.0894 C45-N7=1.4666 C45-C44=1.5530 C45-C46=1.5670 C45-C51=1.5414 C46-C45=1.5670 C46-C47=1.5422 C46-C50=1.5429 C46-H103=1.0941 C47-C46=1.5422 C47-C48=1.5282 C47-H104=1.0903 C47-H105=1.0871 C48-C47=1.5282 C48-C49=1.5242 C48-H106=1.0923 C48-H107=1.0895 C49-C48=1.5242 C49-C50=1.5295 C49-H108=1.0909 C49-H109=1.0902 C50-C46=1.5429 C50-C49=1.5295 C50-H110=1.0920 C50-H111=1.0923 C51-N41=1.4607 C51-C45=1.5414 C51-H112=1.0906 C51-H113=1.0884 C52-C53=1.5238 C52-H114=1.0882 C52-H115=1.0879 C52-H116=1.0881 C53-C52=1.5238 C53-C54=1.5377 C53-H117=1.0923 C53-H118=1.0920 C54-C53=1.5377 C54-N55=1.4502 C54-H119=1.0952 C54-H120=1.0948 N55-C54=1.4502 N55-C56=1.4584 N55-C65=1.4531 C56-N55=1.4584 C56-C57=1.5242 C56-H121=1.0926 C56-H122=1.1002 C57-C56=1.5242 C57-C58=1.5269 C57-H123=1.0926 C57-H124=1.0915 C58-C57=1.5269 C58-C59=1.5563 C58-H125=1.0965 C58-H126=1.0916 C59-N9=1.4665 C59-C58=1.5563 C59-C60=1.5628 C59-C65=1.5458 C60-C59=1.5628 C60-C61=1.5474 C60-C64=1.5438 C60-H127=1.0931 C61-C60=1.5474 C61-C62=1.5284 C61-H128=1.0885 C61-H129=1.0924 C62-C61=1.5284 C62-C63=1.5232 C62-H130=1.0896 C62-H131=1.0912 C63-C62=1.5232 C63-C64=1.5285 C63-H132=1.0896 C63-H133=1.0915 C64-C60=1.5438 C64-C63=1.5285 C64-H134=1.0889 C64-H135=1.0863 C65-N55=1.4531 C65-C59=1.5458 C65-H136=1.0989 C65-H137=1.0925 H66-C24=1.0878 H67-C24=1.0880 H68-C24=1.0882 H69-C25=1.0918 H70-C25=1.0922 H71-C26=1.0947 H72-C26=1.0957 H73-C28=1.1058 H74-C28=1.0933 H75-C29=1.0915 H76-C29=1.0899 H77-C30=1.0920 H78-C30=1.0858 H79-C32=1.0980 H80-C33=1.0908 H81-C33=1.0886 H82-C34=1.0896 H83-C34=1.0908 H84-C35=1.0910 H85-C35=1.0896 H86-C36=1.0902 H87-C36=1.0884 H88-C37=1.0913 H89-C37=1.1029 H90-C38=1.0881 H91-C38=1.0879 H92-C38=1.0875 H93-C39=1.0908 H94-C39=1.0916 H95-C40=1.1062 H96-C40=1.0939 H97-C42=1.0951 H98-C42=1.1048 H99-C43=1.0907 H100-C43=1.0918 H101-C44=1.0913 H102-C44=1.0894 H103-C46=1.0941 H104-C47=1.0903 H105-C47=1.0871 H106-C48=1.0923 H107-C48=1.0895 H108-C49=1.0909 H109-C49=1.0902 H110-C50=1.0920 H111-C50=1.0923 H112-C51=1.0906 H113-C51=1.0884 H114-C52=1.0882 H115-C52=1.0879 H116-C52=1.0881 H117-C53=1.0923 H118-C53=1.0920 H119-C54=1.0952 H120-C54=1.0948 H121-C56=1.0926 H122-C56=1.1002 H123-C57=1.0926 H124-C57=1.0915 H125-C58=1.0965 H126-C58=1.0916 H127-C60=1.0931 H128-C61=1.0885 H129-C61=1.0924 H130-C62=1.0896 H131-C62=1.0912 H132-C63=1.0896 H133-C63=1.0915 H134-C64=1.0889 H135-C64=1.0863 H136-C65=1.0989 H137-C65=1.0925 N138-Mo8=1.7489 N138-N139=1.2401 N139-N138=1.2401 N139-H140=1.0189 H140-N139=1.0189 C H Rav=1.0928 sigma=0.0050 Rmin=1.0858 Rmax=1.1068 84 C C Rav=1.5357 sigma=0.0121 Rmin=1.5215 Rmax=1.5670 39 N H Rav=1.0189 sigma=0.0000 Rmin=1.0189 Rmax=1.0189 1 N C Rav=1.4555 sigma=0.0067 Rmin=1.4459 Rmax=1.4685 18 N N Rav=1.2401 sigma=0.0000 Rmin=1.2401 Rmax=1.2401 1 Mo C Rav=2.8506 sigma=0.0000 Rmin=2.8506 Rmax=2.8506 1 Mo N Rav=2.0110 sigma=0.1598 Rmin=1.7489 Rmax=2.2509 5 selected bond angles (degree) -------------------- Mo8-N1-C2=114.24 C31-N1-C2=117.34 C31-N1-Mo8=128.41 C3-C2-N1=109.47 H20-C2-N1=112.98 H20-C2-C3=107.53 H21-C2-N1=110.79 H21-C2-C3=109.96 H21-C2-H20=106.00 N4-C3-C2=109.29 H22-C3-C2=107.87 H22-C3-N4=108.42 H23-C3-C2=111.26 H23-C3-N4=111.43 H23-C3-H22=108.46 C5-N4-C3=112.04 Mo8-N4-C3=106.71 Mo8-N4-C5=107.18 C11-N4-C3=110.62 C11-N4-C5=111.11 C11-N4-Mo8=108.98 C6-C5-N4=107.62 H18-C5-N4=109.20 H18-C5-C6=108.16 H19-C5-N4=111.52 H19-C5-C6=111.65 H19-C5-H18=108.60 N7-C6-C5=109.25 Mo8-C6-C5= 81.25 Mo8-C6-N7= 42.97 H16-C6-C5=108.62 H16-C6-N7=112.98 H16-C6-Mo8=155.36 H17-C6-C5=108.89 H17-C6-N7=110.85 H17-C6-Mo8= 91.07 H17-C6-H16=106.13 Mo8-N7-C6=108.05 C45-N7-C6=113.86 C45-N7-Mo8=137.79 N4-Mo8-N1= 80.38 C6-Mo8-N1=113.55 C6-Mo8-N4= 54.86 N7-Mo8-N1=110.80 N7-Mo8-N4= 80.52 N7-Mo8-C6= 28.98 N9-Mo8-N1=121.58 N9-Mo8-N4= 78.56 N9-Mo8-C6= 96.81 N9-Mo8-N7=118.33 N138-Mo8-N1=101.78 N138-Mo8-N4=175.56 N138-Mo8-C6=126.73 N138-Mo8-N7=102.15 N138-Mo8-N9= 97.02 C10-N9-Mo8=113.71 C59-N9-Mo8=128.56 C59-N9-C10=117.70 C11-C10-N9=108.08 H12-C10-N9=112.95 H12-C10-C11=107.15 H13-C10-N9=111.49 H13-C10-C11=109.71 H13-C10-H12=107.36 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=319.82 C3-C2-N1-C31=138.65 H20-C2-N1-Mo8=200.01 H20-C2-N1-C31= 18.85 H21-C2-N1-Mo8= 81.25 H21-C2-N1-C31=260.08 N4-C3-C2-N1= 49.95 N4-C3-C2-H20=173.04 N4-C3-C2-H21=288.02 H22-C3-C2-N1=292.27 H22-C3-C2-H20= 55.36 H22-C3-C2-H21=170.33 H23-C3-C2-N1=173.42 H23-C3-C2-H20=296.51 H23-C3-C2-H21= 51.49 C5-N4-C3-C2= 82.06 C5-N4-C3-H22=199.39 C5-N4-C3-H23=318.69 Mo8-N4-C3-C2=325.04 Mo8-N4-C3-H22= 82.38 Mo8-N4-C3-H23=201.67 C11-N4-C3-C2=206.63 C11-N4-C3-H22=323.96 C11-N4-C3-H23= 83.26 C6-C5-N4-C3=211.15 C6-C5-N4-Mo8=327.89 C6-C5-N4-C11= 86.85 H18-C5-N4-C3=328.34 H18-C5-N4-Mo8= 85.08 H18-C5-N4-C11=204.04 H19-C5-N4-C3= 88.37 H19-C5-N4-Mo8=205.11 H19-C5-N4-C11=324.07 N7-C6-C5-N4= 57.01 N7-C6-C5-H18=299.15 N7-C6-C5-H19=179.71 Mo8-C6-C5-N4= 23.94 Mo8-C6-C5-H18=266.08 Mo8-C6-C5-H19=146.64 H16-C6-C5-N4=180.65 H16-C6-C5-H18= 62.79 H16-C6-C5-H19=303.36 H17-C6-C5-N4=295.81 H17-C6-C5-H18=177.95 H17-C6-C5-H19= 58.51 Mo8-N7-C6-C5=307.68 Mo8-N7-C6-H16=186.66 Mo8-N7-C6-H17= 67.68 C45-N7-C6-C5=132.88 C45-N7-C6-Mo8=185.20 C45-N7-C6-H16= 11.85 C45-N7-C6-H17=252.88 N4-Mo8-N1-C2= 15.88 N4-Mo8-N1-C31=197.20 C6-Mo8-N1-C2=331.16 C6-Mo8-N1-C31=152.49 N7-Mo8-N1-C2=299.94 N7-Mo8-N1-C31=121.27 N9-Mo8-N1-C2= 85.99 N9-Mo8-N1-C31=267.31 N138-Mo8-N1-C2=191.94 N138-Mo8-N1-C31= 13.26 N1-Mo8-N4-C3= 11.63 N1-Mo8-N4-C5=251.44 N1-Mo8-N4-C11=131.11 C6-Mo8-N4-C3=139.57 C6-Mo8-N4-C5= 19.38 C6-Mo8-N4-C11=259.05 N7-Mo8-N4-C3=124.80 N7-Mo8-N4-C5= 4.61 N7-Mo8-N4-C11=244.28 N9-Mo8-N4-C3=246.45 N9-Mo8-N4-C5=126.25 N9-Mo8-N4-C11= 5.93 N138-Mo8-N4-C3=252.08 N138-Mo8-N4-C5=131.88 N138-Mo8-N4-C11= 11.55 N1-Mo8-N7-C6=101.33 N1-Mo8-N7-C45=274.24 N4-Mo8-N7-C6= 25.49 N4-Mo8-N7-C45=198.40 C6-Mo8-N7-C45=172.92 N9-Mo8-N7-C6=314.05 N9-Mo8-N7-C45=126.97 N138-Mo8-N7-C6=209.10 N138-Mo8-N7-C45= 22.01 C10-N9-Mo8-N1=311.81 C10-N9-Mo8-N4= 22.88 C10-N9-Mo8-C6= 74.89 C10-N9-Mo8-N7= 95.42 C10-N9-Mo8-N138=203.32 C59-N9-Mo8-N1=129.81 C59-N9-Mo8-N4=200.88 C59-N9-Mo8-C6=252.90 C59-N9-Mo8-N7=273.43 C59-N9-Mo8-N138= 21.32 C11-C10-N9-Mo8=312.88 C11-C10-N9-C59=134.64 H12-C10-N9-Mo8=194.52 H12-C10-N9-C59= 16.28 H13-C10-N9-Mo8= 73.53 H13-C10-N9-C59=255.29 CMA Distance (Angstroems) --------------------------- R(CMA): 1.9880 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 311 : : # atomic orbitals 310 : : # shells 196 : : # electrons 316 : : 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 -170.5707715 -0.170571E+03 0.144E-04 2.17 0.0 T 2 -170.5707715 0.131126E-08 0.316E-04 2.17 26.8 T 3 -170.5707715 -0.163709E-08 0.326E-05 2.17 258.9 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6752856 -18.3755 ... ... ... ... 152 2.0000 -0.3440235 -9.3614 153 2.0000 -0.3380915 -9.1999 154 2.0000 -0.3338059 -9.0833 155 2.0000 -0.3337102 -9.0807 156 2.0000 -0.3205431 -8.7224 157 2.0000 -0.3121902 -8.4951 158 2.0000 -0.2937086 -7.9922 (HOMO) 159 -0.2137927 -5.8176 (LUMO) 160 -0.2011338 -5.4731 161 -0.1755454 -4.7768 162 -0.1500525 -4.0831 163 -0.0547744 -1.4905 ... ... ... 310 2.1194500 57.6732 ------------------------------------------------------------- HL-Gap 0.0799159 Eh 2.1746 eV Fermi-level -0.2537507 Eh -6.9049 eV SCC (total) 0 d, 0 h, 0 min, 0.188 sec SCC setup ... 0 min, 0.004 sec ( 2.104%) Dispersion ... 0 min, 0.005 sec ( 2.695%) classical contributions ... 0 min, 0.000 sec ( 0.202%) integral evaluation ... 0 min, 0.017 sec ( 9.082%) iterations ... 0 min, 0.056 sec ( 30.032%) molecular gradient ... 0 min, 0.103 sec ( 54.860%) printout ... 0 min, 0.002 sec ( 0.993%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -168.385434032954 Eh :: :: total w/o Gsasa/hb -168.341911930684 Eh :: :: gradient norm 0.000458315635 Eh/a0 :: :: HOMO-LUMO gap 2.174623353504 eV :: ::.................................................:: :: SCC energy -170.570771542697 Eh :: :: -> isotropic ES 0.109999508166 Eh :: :: -> anisotropic ES 0.039905618151 Eh :: :: -> anisotropic XC 0.108432273475 Eh :: :: -> dispersion -0.192908484679 Eh :: :: -> Gsolv -0.052265774055 Eh :: :: -> Gelec -0.008743671784 Eh :: :: -> Gsasa -0.048045982142 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.172242539571 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 : 0.00046 estimated CPU time 143.73 min estimated wall time 11.98 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 9.74 23.44 24.17 25.13 28.47 30.89 eigval : 32.00 36.62 42.74 45.92 49.60 53.93 eigval : 60.44 62.27 64.76 71.16 72.89 77.11 eigval : 78.93 85.01 86.98 94.98 96.56 101.70 eigval : 108.01 113.36 120.55 123.15 128.97 138.08 eigval : 147.12 158.67 159.59 168.06 170.27 176.84 eigval : 177.39 180.79 191.93 197.31 198.61 209.18 eigval : 214.06 221.94 231.68 232.01 233.89 236.90 eigval : 243.29 246.21 253.18 256.20 265.69 277.72 eigval : 287.67 288.68 291.35 297.79 301.50 307.55 eigval : 311.02 318.35 338.12 344.51 351.85 354.36 eigval : 362.15 373.03 374.37 374.75 380.83 391.98 eigval : 397.73 400.16 408.40 411.38 421.22 434.24 eigval : 439.62 445.13 461.21 467.73 481.47 483.53 eigval : 491.26 502.16 519.43 524.27 527.71 533.78 eigval : 541.22 544.61 557.29 562.07 574.74 591.36 eigval : 595.64 597.77 598.96 602.66 615.59 650.71 eigval : 653.78 667.04 684.70 751.80 767.43 775.82 eigval : 781.29 782.81 791.13 800.71 817.87 825.71 eigval : 836.94 838.36 848.23 856.30 858.47 863.27 eigval : 870.76 873.57 876.35 878.16 885.93 896.04 eigval : 900.98 902.21 909.17 911.00 914.25 918.14 eigval : 920.22 926.02 931.85 935.61 937.84 943.72 eigval : 946.78 956.42 957.98 961.37 963.96 967.51 eigval : 974.17 976.78 980.34 983.99 984.74 986.22 eigval : 990.70 997.10 998.32 1004.53 1006.29 1009.77 eigval : 1014.81 1016.64 1019.40 1032.78 1036.79 1042.05 eigval : 1049.70 1053.02 1059.40 1064.57 1066.86 1070.94 eigval : 1076.52 1080.18 1085.08 1085.82 1088.69 1089.90 eigval : 1090.58 1091.86 1097.06 1098.67 1100.44 1103.54 eigval : 1104.58 1105.81 1107.84 1108.97 1110.07 1111.93 eigval : 1118.91 1122.58 1123.75 1126.65 1128.80 1130.97 eigval : 1134.07 1139.04 1140.33 1142.85 1145.14 1149.28 eigval : 1153.55 1158.63 1160.77 1162.89 1166.22 1167.25 eigval : 1168.36 1169.62 1173.12 1176.62 1181.09 1188.52 eigval : 1197.58 1200.55 1201.26 1205.36 1207.30 1208.71 eigval : 1212.58 1215.80 1219.34 1220.96 1223.16 1223.67 eigval : 1226.23 1228.20 1230.55 1231.30 1232.95 1238.19 eigval : 1244.37 1250.53 1252.22 1255.31 1257.81 1263.17 eigval : 1263.98 1265.87 1271.27 1274.23 1284.55 1285.21 eigval : 1287.61 1293.40 1295.13 1295.28 1296.61 1297.34 eigval : 1300.54 1300.66 1301.76 1302.92 1304.83 1308.39 eigval : 1311.84 1312.72 1313.40 1314.70 1316.91 1318.74 eigval : 1320.47 1321.13 1321.73 1323.94 1324.42 1325.69 eigval : 1326.04 1329.70 1331.23 1333.60 1334.49 1335.67 eigval : 1337.53 1339.15 1343.40 1346.71 1348.15 1350.27 eigval : 1351.79 1355.12 1356.41 1361.26 1362.55 1365.31 eigval : 1381.44 1409.74 1411.51 1412.23 1442.78 1454.57 eigval : 1457.82 1461.82 1463.66 1465.58 1469.56 1470.42 eigval : 1473.04 1474.79 1478.35 1479.17 1480.05 1482.00 eigval : 1482.62 1483.02 1483.34 1483.78 1485.92 1487.33 eigval : 1487.49 1490.64 1491.94 1492.91 1494.29 1494.58 eigval : 1494.78 1496.87 1497.79 1498.42 1499.41 1499.77 eigval : 1501.08 1501.81 1501.95 1502.53 1502.84 1505.75 eigval : 1509.92 1511.08 1517.19 1530.66 1689.63 2755.46 eigval : 2758.73 2783.80 2784.81 2788.96 2795.26 2818.24 eigval : 2852.51 2856.91 2858.07 2860.05 2862.85 2894.68 eigval : 2897.57 2915.86 2922.22 2927.82 2928.39 2940.31 eigval : 2941.62 2944.14 2946.24 2946.98 2952.94 2953.57 eigval : 2954.69 2955.61 2955.92 2961.05 2961.86 2963.36 eigval : 2966.01 2966.23 2966.51 2966.59 2968.47 2968.72 eigval : 2969.51 2970.01 2971.78 2971.98 2972.24 2976.25 eigval : 2977.03 2977.25 2978.42 2980.16 2981.29 2981.83 eigval : 2983.22 2983.71 2985.91 2987.66 2989.35 2991.24 eigval : 2991.27 2991.51 2992.23 2996.47 2997.15 2997.43 eigval : 3000.45 3002.14 3002.22 3003.19 3006.50 3007.23 eigval : 3009.02 3010.39 3011.01 3012.59 3021.31 3024.70 eigval : 3024.98 3026.26 3027.15 3027.20 3029.78 3034.15 eigval : 3034.35 3036.10 3042.08 3048.44 3072.78 3177.72 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6752857 -18.3755 ... ... ... ... 146 2.0000 -0.4061196 -11.0511 147 2.0000 -0.3995532 -10.8724 148 2.0000 -0.3909656 -10.6387 149 2.0000 -0.3874685 -10.5436 150 2.0000 -0.3853681 -10.4864 151 2.0000 -0.3454210 -9.3994 152 2.0000 -0.3440235 -9.3614 153 2.0000 -0.3380914 -9.1999 154 2.0000 -0.3338058 -9.0833 155 2.0000 -0.3337102 -9.0807 156 2.0000 -0.3205431 -8.7224 157 2.0000 -0.3121901 -8.4951 158 2.0000 -0.2937086 -7.9922 (HOMO) 159 -0.2137927 -5.8176 (LUMO) 160 -0.2011337 -5.4731 161 -0.1755454 -4.7768 162 -0.1500525 -4.0831 163 -0.0547743 -1.4905 164 -0.0155630 -0.4235 165 0.0048012 0.1306 166 0.0060023 0.1633 167 0.0126526 0.3443 168 0.0214289 0.5831 169 0.0240500 0.6544 ... ... ... 310 2.1194502 57.6732 ------------------------------------------------------------- HL-Gap 0.0799160 Eh 2.1746 eV Fermi-level -0.2537506 Eh -6.9049 eV # Z covCN q C6AA α(0) 1 7 N 2.676 -0.279 27.201 7.746 2 6 C 3.883 0.025 20.106 6.375 3 6 C 3.832 0.003 20.507 6.443 4 7 N 3.525 -0.105 23.292 7.168 5 6 C 3.826 0.002 20.528 6.447 6 6 C 3.941 0.034 19.944 6.346 7 7 N 2.670 -0.311 28.005 7.860 8 42 Mo 4.972 0.406 370.042 39.565 9 7 N 2.675 -0.303 27.794 7.830 10 6 C 3.873 0.029 20.044 6.366 11 6 C 3.817 0.002 20.529 6.448 12 1 H 0.924 0.044 2.401 2.423 13 1 H 0.922 0.015 2.808 2.621 14 1 H 0.924 0.058 2.218 2.329 15 1 H 0.923 0.029 2.596 2.520 16 1 H 0.924 0.027 2.623 2.533 17 1 H 0.922 0.021 2.722 2.580 18 1 H 0.924 0.060 2.199 2.319 19 1 H 0.923 0.029 2.606 2.525 20 1 H 0.924 0.041 2.440 2.443 21 1 H 0.922 0.029 2.599 2.521 22 1 H 0.924 0.056 2.251 2.346 23 1 H 0.923 0.030 2.585 2.514 24 6 C 3.752 -0.104 22.552 6.772 25 6 C 3.798 -0.060 21.652 6.625 26 6 C 3.752 0.005 20.558 6.466 27 7 N 2.729 -0.193 25.192 7.454 28 6 C 3.764 0.017 20.322 6.426 29 6 C 3.808 -0.059 21.630 6.621 30 6 C 3.815 -0.085 22.102 6.691 31 6 C 3.861 0.085 19.136 6.221 32 6 C 3.877 -0.040 21.248 6.554 33 6 C 3.827 -0.061 21.649 6.621 34 6 C 3.827 -0.058 21.588 6.611 35 6 C 3.821 -0.059 21.617 6.617 36 6 C 3.818 -0.055 21.542 6.606 37 6 C 3.769 0.018 20.311 6.423 38 6 C 3.752 -0.106 22.579 6.776 39 6 C 3.800 -0.060 21.649 6.625 40 6 C 3.759 0.013 20.408 6.440 41 7 N 2.727 -0.200 25.345 7.477 42 6 C 3.761 0.013 20.395 6.438 43 6 C 3.805 -0.060 21.646 6.623 44 6 C 3.809 -0.067 21.769 6.642 45 6 C 3.843 0.084 19.154 6.226 46 6 C 3.864 -0.030 21.073 6.528 47 6 C 3.825 -0.075 21.913 6.661 48 6 C 3.826 -0.056 21.553 6.606 49 6 C 3.824 -0.055 21.542 6.605 50 6 C 3.823 -0.053 21.516 6.601 51 6 C 3.767 -0.017 20.907 6.517 52 6 C 3.752 -0.104 22.549 6.772 53 6 C 3.798 -0.059 21.630 6.622 54 6 C 3.751 0.006 20.542 6.464 55 7 N 2.725 -0.201 25.362 7.480 56 6 C 3.755 0.017 20.337 6.430 57 6 C 3.802 -0.060 21.651 6.625 58 6 C 3.813 -0.074 21.898 6.661 59 6 C 3.852 0.088 19.090 6.214 60 6 C 3.863 -0.038 21.219 6.551 61 6 C 3.825 -0.060 21.642 6.620 62 6 C 3.826 -0.056 21.569 6.609 63 6 C 3.827 -0.057 21.574 6.609 64 6 C 3.825 -0.060 21.630 6.618 65 6 C 3.759 0.017 20.341 6.430 66 1 H 0.925 0.038 2.472 2.459 67 1 H 0.925 0.036 2.502 2.473 68 1 H 0.925 0.035 2.517 2.481 69 1 H 0.924 0.028 2.610 2.526 70 1 H 0.924 0.026 2.637 2.539 71 1 H 0.924 0.034 2.524 2.484 72 1 H 0.924 0.027 2.626 2.534 73 1 H 0.922 0.005 2.970 2.695 74 1 H 0.924 0.030 2.583 2.513 75 1 H 0.924 0.028 2.613 2.528 76 1 H 0.925 0.052 2.299 2.371 77 1 H 0.924 0.028 2.619 2.531 78 1 H 0.925 0.092 1.860 2.133 79 1 H 0.924 0.066 2.132 2.284 80 1 H 0.924 0.032 2.559 2.502 81 1 H 0.925 0.029 2.594 2.519 82 1 H 0.925 0.034 2.533 2.489 83 1 H 0.924 0.032 2.555 2.500 84 1 H 0.924 0.034 2.536 2.490 85 1 H 0.925 0.033 2.550 2.497 86 1 H 0.924 0.029 2.598 2.521 87 1 H 0.925 0.027 2.624 2.533 88 1 H 0.924 0.023 2.687 2.563 89 1 H 0.923 0.009 2.906 2.666 90 1 H 0.925 0.035 2.513 2.479 91 1 H 0.925 0.037 2.484 2.465 92 1 H 0.925 0.041 2.429 2.437 93 1 H 0.924 0.032 2.557 2.501 94 1 H 0.924 0.042 2.425 2.435 95 1 H 0.922 0.001 3.037 2.726 96 1 H 0.924 0.030 2.593 2.518 97 1 H 0.924 0.031 2.572 2.508 98 1 H 0.922 0.004 2.987 2.703 99 1 H 0.924 0.040 2.453 2.449 100 1 H 0.924 0.029 2.602 2.522 101 1 H 0.924 0.025 2.665 2.553 102 1 H 0.925 0.043 2.414 2.430 103 1 H 0.924 0.016 2.792 2.613 104 1 H 0.924 0.024 2.678 2.559 105 1 H 0.925 0.063 2.161 2.299 106 1 H 0.924 0.030 2.587 2.515 107 1 H 0.925 0.030 2.589 2.516 108 1 H 0.924 0.027 2.634 2.538 109 1 H 0.925 0.028 2.619 2.531 110 1 H 0.924 0.036 2.505 2.475 111 1 H 0.924 0.022 2.706 2.572 112 1 H 0.925 0.101 1.779 2.086 113 1 H 0.925 0.036 2.500 2.473 114 1 H 0.925 0.035 2.514 2.480 115 1 H 0.925 0.038 2.475 2.460 116 1 H 0.925 0.036 2.507 2.476 117 1 H 0.924 0.028 2.613 2.528 118 1 H 0.924 0.026 2.643 2.543 119 1 H 0.924 0.029 2.594 2.519 120 1 H 0.924 0.033 2.549 2.497 121 1 H 0.924 0.028 2.611 2.527 122 1 H 0.923 0.027 2.636 2.539 123 1 H 0.924 0.032 2.557 2.500 124 1 H 0.924 0.032 2.563 2.504 125 1 H 0.930 0.092 1.857 2.131 126 1 H 0.924 0.024 2.668 2.554 127 1 H 0.924 0.049 2.328 2.386 128 1 H 0.925 0.028 2.621 2.532 129 1 H 0.924 0.025 2.666 2.553 130 1 H 0.925 0.032 2.564 2.504 131 1 H 0.924 0.031 2.574 2.509 132 1 H 0.925 0.032 2.563 2.504 133 1 H 0.924 0.032 2.561 2.503 134 1 H 0.925 0.028 2.612 2.527 135 1 H 0.925 0.039 2.461 2.453 136 1 H 0.923 0.015 2.817 2.625 137 1 H 0.924 0.024 2.668 2.554 138 7 N 1.838 -0.179 25.690 7.511 139 7 N 1.889 -0.342 29.746 8.085 140 1 H 0.860 0.132 1.529 1.937 Mol. C6AA /au·bohr⁶ : 164951.874137 Mol. C8AA /au·bohr⁸ : 3988723.297107 Mol. α(0) /au : 613.617572 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 3.277 -- 8 Mo 1.038 2 C 1.007 31 C 0.983 2 6 C 3.991 -- 1 N 1.007 3 C 0.984 20 H 0.955 21 H 0.937 3 6 C 3.977 -- 2 C 0.984 4 N 0.979 23 H 0.966 22 H 0.954 4 7 N 3.413 -- 11 C 0.980 3 C 0.979 5 C 0.979 8 Mo 0.329 5 6 C 3.977 -- 6 C 0.984 4 N 0.979 19 H 0.966 18 H 0.953 6 6 C 3.993 -- 7 N 1.008 5 C 0.984 16 H 0.953 17 H 0.926 7 7 N 3.224 -- 6 C 1.008 45 C 0.991 8 Mo 0.967 8 42 Mo 6.949 -- 138 N 1.849 1 N 1.038 7 N 0.967 9 N 0.964 139 N 0.633 4 N 0.329 9 7 N 3.237 -- 10 C 1.011 59 C 0.991 8 Mo 0.964 10 6 C 3.992 -- 9 N 1.011 11 C 0.982 12 H 0.955 13 H 0.936 11 6 C 3.976 -- 10 C 0.982 4 N 0.980 15 H 0.966 14 H 0.955 12 1 H 0.997 -- 10 C 0.955 13 1 H 0.998 -- 10 C 0.936 14 1 H 0.996 -- 11 C 0.955 15 1 H 0.998 -- 11 C 0.966 16 1 H 0.998 -- 6 C 0.953 17 1 H 0.998 -- 6 C 0.926 18 1 H 0.996 -- 5 C 0.953 19 1 H 0.998 -- 5 C 0.966 20 1 H 0.998 -- 2 C 0.955 21 1 H 0.998 -- 2 C 0.937 22 1 H 0.996 -- 3 C 0.954 23 1 H 0.998 -- 3 C 0.966 24 6 C 3.996 -- 25 C 1.019 68 H 0.988 67 H 0.988 66 H 0.987 25 6 C 3.998 -- 24 C 1.019 26 C 0.990 70 H 0.978 69 H 0.977 26 6 C 3.984 -- 27 N 1.006 25 C 0.990 71 H 0.971 72 H 0.971 27 7 N 3.138 -- 26 C 1.006 37 C 1.005 28 C 1.004 28 6 C 3.988 -- 27 N 1.004 29 C 1.004 74 H 0.973 73 H 0.961 29 6 C 3.996 -- 30 C 1.007 28 C 1.004 75 H 0.975 76 H 0.952 30 6 C 3.992 -- 29 C 1.007 77 H 0.973 31 C 0.965 78 H 0.935 31 6 C 3.981 -- 1 N 0.983 37 C 0.969 30 C 0.965 32 C 0.951 32 6 C 3.984 -- 33 C 0.995 36 C 0.989 31 C 0.951 79 H 0.924 33 6 C 3.997 -- 34 C 1.006 32 C 0.995 81 H 0.978 80 H 0.972 34 6 C 3.996 -- 33 C 1.006 35 C 1.006 82 H 0.979 83 H 0.978 35 6 C 3.997 -- 34 C 1.006 36 C 1.002 84 H 0.983 85 H 0.981 36 6 C 3.996 -- 35 C 1.002 32 C 0.989 87 H 0.972 86 H 0.964 37 6 C 3.986 -- 27 N 1.005 31 C 0.969 88 H 0.958 89 H 0.954 38 6 C 3.996 -- 39 C 1.019 90 H 0.988 91 H 0.988 92 H 0.987 39 6 C 3.997 -- 38 C 1.019 40 C 1.002 93 H 0.978 94 H 0.977 40 6 C 3.986 -- 41 N 1.004 39 C 1.002 96 H 0.970 95 H 0.963 41 7 N 3.124 -- 40 C 1.004 42 C 1.002 51 C 0.992 42 6 C 3.989 -- 43 C 1.003 41 N 1.002 97 H 0.974 98 H 0.965 43 6 C 3.997 -- 44 C 1.009 42 C 1.003 100 H 0.978 99 H 0.958 44 6 C 3.995 -- 43 C 1.009 102 H 0.973 101 H 0.973 45 C 0.962 45 6 C 3.979 -- 7 N 0.991 51 C 0.970 44 C 0.962 46 C 0.953 46 6 C 3.991 -- 50 C 0.992 47 C 0.991 103 H 0.962 45 C 0.953 47 6 C 3.991 -- 48 C 1.006 46 C 0.991 104 H 0.980 105 H 0.964 48 6 C 3.997 -- 49 C 1.008 47 C 1.006 106 H 0.980 107 H 0.979 49 6 C 3.997 -- 48 C 1.008 50 C 1.006 109 H 0.980 108 H 0.977 50 6 C 3.996 -- 49 C 1.006 46 C 0.992 111 H 0.981 110 H 0.950 51 6 C 3.975 -- 41 N 0.992 45 C 0.970 113 H 0.959 112 H 0.912 52 6 C 3.996 -- 53 C 1.019 116 H 0.988 114 H 0.988 115 H 0.987 53 6 C 3.998 -- 52 C 1.019 54 C 0.990 118 H 0.977 117 H 0.977 54 6 C 3.984 -- 55 N 1.007 53 C 0.990 120 H 0.972 119 H 0.972 55 7 N 3.128 -- 54 C 1.007 65 C 1.000 56 C 0.997 56 6 C 3.988 -- 57 C 1.003 55 N 0.997 121 H 0.973 122 H 0.951 57 6 C 3.998 -- 58 C 1.008 56 C 1.003 124 H 0.975 123 H 0.973 58 6 C 3.991 -- 57 C 1.008 126 H 0.970 59 C 0.963 125 H 0.898 59 6 C 3.982 -- 9 N 0.991 65 C 0.973 58 C 0.963 60 C 0.949 60 6 C 3.986 -- 64 C 0.991 61 C 0.990 59 C 0.949 127 H 0.946 61 6 C 3.997 -- 62 C 1.007 60 C 0.990 129 H 0.982 128 H 0.972 62 6 C 3.997 -- 63 C 1.008 61 C 1.007 130 H 0.979 131 H 0.979 63 6 C 3.997 -- 62 C 1.008 64 C 1.006 133 H 0.980 132 H 0.979 64 6 C 3.996 -- 63 C 1.006 60 C 0.991 134 H 0.971 135 H 0.970 65 6 C 3.985 -- 55 N 1.000 59 C 0.973 137 H 0.957 136 H 0.953 66 1 H 0.998 -- 24 C 0.987 67 1 H 0.999 -- 24 C 0.988 68 1 H 0.999 -- 24 C 0.988 69 1 H 0.999 -- 25 C 0.977 70 1 H 0.999 -- 25 C 0.978 71 1 H 0.998 -- 26 C 0.971 72 1 H 0.999 -- 26 C 0.971 73 1 H 0.999 -- 28 C 0.961 74 1 H 0.999 -- 28 C 0.973 75 1 H 0.998 -- 29 C 0.975 76 1 H 0.997 -- 29 C 0.952 77 1 H 0.998 -- 30 C 0.973 78 1 H 0.990 -- 30 C 0.935 79 1 H 0.995 -- 32 C 0.924 80 1 H 0.997 -- 33 C 0.972 81 1 H 0.999 -- 33 C 0.978 82 1 H 0.998 -- 34 C 0.979 83 1 H 0.999 -- 34 C 0.978 84 1 H 0.999 -- 35 C 0.983 85 1 H 0.999 -- 35 C 0.981 86 1 H 0.999 -- 36 C 0.964 87 1 H 0.999 -- 36 C 0.972 88 1 H 0.999 -- 37 C 0.958 89 1 H 0.999 -- 37 C 0.954 90 1 H 0.999 -- 38 C 0.988 91 1 H 0.999 -- 38 C 0.988 92 1 H 0.998 -- 38 C 0.987 93 1 H 0.999 -- 39 C 0.978 94 1 H 0.998 -- 39 C 0.977 95 1 H 1.000 -- 40 C 0.963 96 1 H 0.999 -- 40 C 0.970 97 1 H 0.999 -- 42 C 0.974 98 1 H 1.000 -- 42 C 0.965 99 1 H 0.998 -- 43 C 0.958 100 1 H 0.998 -- 43 C 0.978 101 1 H 0.999 -- 44 C 0.973 102 1 H 0.998 -- 44 C 0.973 103 1 H 0.999 -- 46 C 0.962 104 1 H 0.999 -- 47 C 0.980 105 1 H 0.996 -- 47 C 0.964 106 1 H 0.999 -- 48 C 0.980 107 1 H 0.999 -- 48 C 0.979 108 1 H 0.999 -- 49 C 0.977 109 1 H 0.999 -- 49 C 0.980 110 1 H 0.998 -- 50 C 0.950 111 1 H 0.999 -- 50 C 0.981 112 1 H 0.989 -- 51 C 0.912 113 1 H 0.998 -- 51 C 0.959 114 1 H 0.999 -- 52 C 0.988 115 1 H 0.998 -- 52 C 0.987 116 1 H 0.999 -- 52 C 0.988 117 1 H 0.999 -- 53 C 0.977 118 1 H 0.999 -- 53 C 0.977 119 1 H 0.999 -- 54 C 0.972 120 1 H 0.998 -- 54 C 0.972 121 1 H 0.999 -- 56 C 0.973 122 1 H 0.999 -- 56 C 0.951 123 1 H 0.996 -- 57 C 0.973 124 1 H 0.998 -- 57 C 0.975 125 1 H 0.991 -- 58 C 0.898 126 1 H 0.999 -- 58 C 0.970 127 1 H 0.997 -- 60 C 0.946 128 1 H 0.999 -- 61 C 0.972 129 1 H 0.999 -- 61 C 0.982 130 1 H 0.999 -- 62 C 0.979 131 1 H 0.999 -- 62 C 0.979 132 1 H 0.999 -- 63 C 0.979 133 1 H 0.999 -- 63 C 0.980 134 1 H 0.999 -- 64 C 0.971 135 1 H 0.998 -- 64 C 0.970 136 1 H 0.999 -- 65 C 0.953 137 1 H 0.999 -- 65 C 0.957 138 7 N 3.500 -- 8 Mo 1.849 139 N 1.490 139 7 N 3.080 -- 138 N 1.490 140 H 0.895 8 Mo 0.633 140 1 H 0.981 -- 139 N 0.895 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 0.808 -1.450 -0.832 full: 1.582 -2.193 -0.816 7.179 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -16.614 4.039 33.597 18.875 -11.198 -16.983 q+dip: -45.107 6.597 54.227 25.209 -22.356 -9.120 full: -44.631 5.380 53.724 24.836 -22.754 -9.093 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 848.1781967 center of mass at/Å : -4.0083907 -4.0017757 4.1455538 moments of inertia/u·Å² : 0.8694500E+04 0.1212447E+05 0.1556981E+05 rotational constants/cm⁻¹ : 0.1938885E-02 0.1390381E-02 0.1082713E-02 * 133 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4478127 2 6 C 3 6 C 1.5262802 3 6 C 4 7 N 1.4578656 4 7 N 5 6 C 1.4586094 5 6 C 6 6 C 1.5268552 6 6 C 7 7 N 1.4527378 1 7 N 8 42 Mo 1.9935891 7 7 N 8 42 Mo 2.0434282 (max) 8 42 Mo 9 7 N 2.0180288 9 7 N 10 6 C 1.4459004 4 7 N 11 6 C 1.4590389 10 6 C 11 6 C 1.5274069 10 6 C 12 1 H 1.0909288 10 6 C 13 1 H 1.1067971 11 6 C 14 1 H 1.0930925 11 6 C 15 1 H 1.1008520 6 6 C 16 1 H 1.0940143 6 6 C 17 1 H 1.1066285 5 6 C 18 1 H 1.0923711 5 6 C 19 1 H 1.1010700 2 6 C 20 1 H 1.0908651 2 6 C 21 1 H 1.1047803 3 6 C 22 1 H 1.0945696 3 6 C 23 1 H 1.1016964 24 6 C 25 6 C 1.5237439 25 6 C 26 6 C 1.5371531 26 6 C 27 7 N 1.4497313 27 7 N 28 6 C 1.4477856 28 6 C 29 6 C 1.5236678 29 6 C 30 6 C 1.5225120 1 7 N 31 6 C 1.4684877 32 6 C 33 6 C 1.5331232 33 6 C 34 6 C 1.5257027 34 6 C 35 6 C 1.5292722 35 6 C 36 6 C 1.5390674 27 7 N 37 6 C 1.4497411 38 6 C 39 6 C 1.5244310 39 6 C 40 6 C 1.5295138 40 6 C 41 7 N 1.4515578 41 7 N 42 6 C 1.4552294 42 6 C 43 6 C 1.5280648 43 6 C 44 6 C 1.5214879 7 7 N 45 6 C 1.4665572 47 6 C 48 6 C 1.5282313 48 6 C 49 6 C 1.5242003 49 6 C 50 6 C 1.5295447 41 7 N 51 6 C 1.4607142 45 6 C 51 6 C 1.5414470 52 6 C 53 6 C 1.5237574 53 6 C 54 6 C 1.5376827 54 6 C 55 7 N 1.4502369 55 7 N 56 6 C 1.4583694 56 6 C 57 6 C 1.5242104 57 6 C 58 6 C 1.5268996 9 7 N 59 6 C 1.4664633 61 6 C 62 6 C 1.5284398 62 6 C 63 6 C 1.5231770 63 6 C 64 6 C 1.5285368 55 7 N 65 6 C 1.4530523 24 6 C 66 1 H 1.0877789 24 6 C 67 1 H 1.0880467 24 6 C 68 1 H 1.0882118 25 6 C 69 1 H 1.0917554 25 6 C 70 1 H 1.0922135 26 6 C 71 1 H 1.0946841 26 6 C 72 1 H 1.0956823 28 6 C 73 1 H 1.1058094 28 6 C 74 1 H 1.0932987 29 6 C 75 1 H 1.0915347 29 6 C 76 1 H 1.0899021 30 6 C 77 1 H 1.0919874 30 6 C 78 1 H 1.0857700 (min) 32 6 C 79 1 H 1.0980220 33 6 C 80 1 H 1.0908141 33 6 C 81 1 H 1.0885711 34 6 C 82 1 H 1.0895878 34 6 C 83 1 H 1.0907595 35 6 C 84 1 H 1.0910199 35 6 C 85 1 H 1.0896324 36 6 C 86 1 H 1.0902211 36 6 C 87 1 H 1.0884457 37 6 C 88 1 H 1.0912629 37 6 C 89 1 H 1.1029477 38 6 C 90 1 H 1.0881425 38 6 C 91 1 H 1.0878917 38 6 C 92 1 H 1.0874880 39 6 C 93 1 H 1.0908488 39 6 C 94 1 H 1.0916437 40 6 C 95 1 H 1.1061685 40 6 C 96 1 H 1.0939161 42 6 C 97 1 H 1.0950959 42 6 C 98 1 H 1.1048061 43 6 C 99 1 H 1.0906566 43 6 C 100 1 H 1.0918177 44 6 C 101 1 H 1.0912890 44 6 C 102 1 H 1.0894378 46 6 C 103 1 H 1.0940557 47 6 C 104 1 H 1.0902729 47 6 C 105 1 H 1.0870934 48 6 C 106 1 H 1.0923475 48 6 C 107 1 H 1.0895337 49 6 C 108 1 H 1.0909250 49 6 C 109 1 H 1.0901700 50 6 C 110 1 H 1.0919676 50 6 C 111 1 H 1.0922585 51 6 C 112 1 H 1.0906228 51 6 C 113 1 H 1.0883919 52 6 C 114 1 H 1.0882030 52 6 C 115 1 H 1.0878660 52 6 C 116 1 H 1.0880516 53 6 C 117 1 H 1.0923488 53 6 C 118 1 H 1.0919665 54 6 C 119 1 H 1.0952405 54 6 C 120 1 H 1.0947645 56 6 C 121 1 H 1.0926002 56 6 C 122 1 H 1.1001789 57 6 C 123 1 H 1.0926191 57 6 C 124 1 H 1.0915271 58 6 C 125 1 H 1.0964778 58 6 C 126 1 H 1.0915847 60 6 C 127 1 H 1.0931490 61 6 C 128 1 H 1.0884859 61 6 C 129 1 H 1.0923585 62 6 C 130 1 H 1.0895787 62 6 C 131 1 H 1.0912198 63 6 C 132 1 H 1.0896242 63 6 C 133 1 H 1.0914530 64 6 C 134 1 H 1.0889402 64 6 C 135 1 H 1.0863254 65 6 C 136 1 H 1.0989476 65 6 C 137 1 H 1.0925138 8 42 Mo 138 7 N 1.7488619 138 7 N 139 7 N 1.2401344 * 5 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 84 1.0928392 1.1067971 1.0857700 6 C 6 C 26 1.5282465 1.5414470 1.5214879 6 C 7 N 18 1.4555495 1.4684877 1.4459004 7 N 7 N 1 1.2401344 1.2401344 1.2401344 7 N 42 Mo 4 1.9509770 2.0434282 1.7488619 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 9.74 23.44 24.17 25.13 28.47 30.89 eigval : 32.00 36.62 42.74 45.92 49.60 53.93 eigval : 60.44 62.27 64.76 71.16 72.89 77.11 eigval : 78.93 85.01 86.98 94.98 96.56 101.70 eigval : 108.01 113.36 120.55 123.15 128.97 138.08 eigval : 147.12 158.67 159.59 168.06 170.27 176.84 eigval : 177.39 180.79 191.93 197.31 198.61 209.18 eigval : 214.06 221.94 231.68 232.01 233.89 236.90 eigval : 243.29 246.21 253.18 256.20 265.69 277.72 eigval : 287.67 288.68 291.35 297.79 301.50 307.55 eigval : 311.02 318.35 338.12 344.51 351.85 354.36 eigval : 362.15 373.03 374.37 374.75 380.83 391.98 eigval : 397.73 400.16 408.40 411.38 421.22 434.24 eigval : 439.62 445.13 461.21 467.73 481.47 483.53 eigval : 491.26 502.16 519.43 524.27 527.71 533.78 eigval : 541.22 544.61 557.29 562.07 574.74 591.36 eigval : 595.64 597.77 598.96 602.66 615.59 650.71 eigval : 653.78 667.04 684.70 751.80 767.43 775.82 eigval : 781.29 782.81 791.13 800.71 817.87 825.71 eigval : 836.94 838.36 848.23 856.30 858.47 863.27 eigval : 870.76 873.57 876.35 878.16 885.93 896.04 eigval : 900.98 902.21 909.17 911.00 914.25 918.14 eigval : 920.22 926.02 931.85 935.61 937.84 943.72 eigval : 946.78 956.42 957.98 961.37 963.96 967.51 eigval : 974.17 976.78 980.34 983.99 984.74 986.22 eigval : 990.70 997.10 998.32 1004.53 1006.29 1009.77 eigval : 1014.81 1016.64 1019.40 1032.78 1036.79 1042.05 eigval : 1049.70 1053.02 1059.40 1064.57 1066.86 1070.94 eigval : 1076.52 1080.18 1085.08 1085.82 1088.69 1089.90 eigval : 1090.58 1091.86 1097.06 1098.67 1100.44 1103.54 eigval : 1104.58 1105.81 1107.84 1108.97 1110.07 1111.93 eigval : 1118.91 1122.58 1123.75 1126.65 1128.80 1130.97 eigval : 1134.07 1139.04 1140.33 1142.85 1145.14 1149.28 eigval : 1153.55 1158.63 1160.77 1162.89 1166.22 1167.25 eigval : 1168.36 1169.62 1173.12 1176.62 1181.09 1188.52 eigval : 1197.58 1200.55 1201.26 1205.36 1207.30 1208.71 eigval : 1212.58 1215.80 1219.34 1220.96 1223.16 1223.67 eigval : 1226.23 1228.20 1230.55 1231.30 1232.95 1238.19 eigval : 1244.37 1250.53 1252.22 1255.31 1257.81 1263.17 eigval : 1263.98 1265.87 1271.27 1274.23 1284.55 1285.21 eigval : 1287.61 1293.40 1295.13 1295.28 1296.61 1297.34 eigval : 1300.54 1300.66 1301.76 1302.92 1304.83 1308.39 eigval : 1311.84 1312.72 1313.40 1314.70 1316.91 1318.74 eigval : 1320.47 1321.13 1321.73 1323.94 1324.42 1325.69 eigval : 1326.04 1329.70 1331.23 1333.60 1334.49 1335.67 eigval : 1337.53 1339.15 1343.40 1346.71 1348.15 1350.27 eigval : 1351.79 1355.12 1356.41 1361.26 1362.55 1365.31 eigval : 1381.44 1409.74 1411.51 1412.23 1442.78 1454.57 eigval : 1457.82 1461.82 1463.66 1465.58 1469.56 1470.42 eigval : 1473.04 1474.79 1478.35 1479.17 1480.05 1482.00 eigval : 1482.62 1483.02 1483.34 1483.78 1485.92 1487.33 eigval : 1487.49 1490.64 1491.94 1492.91 1494.29 1494.58 eigval : 1494.78 1496.87 1497.79 1498.42 1499.41 1499.77 eigval : 1501.08 1501.81 1501.95 1502.53 1502.84 1505.75 eigval : 1509.92 1511.08 1517.19 1530.66 1689.63 2755.46 eigval : 2758.73 2783.80 2784.81 2788.96 2795.26 2818.24 eigval : 2852.51 2856.91 2858.07 2860.05 2862.85 2894.68 eigval : 2897.57 2915.86 2922.22 2927.82 2928.39 2940.31 eigval : 2941.62 2944.14 2946.24 2946.98 2952.94 2953.57 eigval : 2954.69 2955.61 2955.92 2961.05 2961.86 2963.36 eigval : 2966.01 2966.23 2966.51 2966.59 2968.47 2968.72 eigval : 2969.51 2970.01 2971.78 2971.98 2972.24 2976.25 eigval : 2977.03 2977.25 2978.42 2980.16 2981.29 2981.83 eigval : 2983.22 2983.71 2985.91 2987.66 2989.35 2991.24 eigval : 2991.27 2991.51 2992.23 2996.47 2997.15 2997.43 eigval : 3000.45 3002.14 3002.22 3003.19 3006.50 3007.23 eigval : 3009.02 3010.39 3011.01 3012.59 3021.31 3024.70 eigval : 3024.98 3026.26 3027.15 3027.20 3029.78 3034.15 eigval : 3034.35 3036.10 3042.08 3048.44 3072.78 3177.72 reduced masses (amu) 1: 16.62 2: 13.83 3: 17.15 4: 17.88 5: 15.73 6: 12.58 7: 10.18 8: 10.71 9: 11.63 10: 10.38 11: 10.82 12: 14.55 13: 10.05 14: 9.99 15: 10.59 16: 10.06 17: 9.99 18: 10.84 19: 10.35 20: 9.17 21: 11.41 22: 8.69 23: 7.75 24: 8.72 25: 8.34 26: 9.37 27: 9.04 28: 10.01 29: 9.36 30: 12.18 31: 11.38 32: 15.43 33: 10.60 34: 16.40 35: 11.58 36: 13.52 37: 14.18 38: 11.06 39: 21.30 40: 12.54 41: 11.42 42: 15.05 43: 28.55 44: 17.08 45: 18.73 46: 9.61 47: 9.66 48: 13.77 49: 19.13 50: 13.03 51: 5.43 52: 3.63 53: 6.62 54: 11.37 55: 8.61 56: 12.07 57: 10.89 58: 8.99 59: 13.96 60: 10.01 61: 9.79 62: 9.75 63: 9.30 64: 10.32 65: 9.29 66: 13.17 67: 9.60 68: 10.85 69: 9.93 70: 10.46 71: 9.52 72: 11.61 73: 10.65 74: 9.59 75: 10.97 76: 9.48 77: 9.47 78: 9.17 79: 9.35 80: 8.99 81: 8.99 82: 8.90 83: 9.01 84: 9.39 85: 12.34 86: 13.38 87: 10.96 88: 9.31 89: 8.96 90: 11.48 91: 15.66 92: 12.32 93: 9.74 94: 9.87 95: 8.22 96: 9.73 97: 9.06 98: 8.07 99: 9.21 100: 9.16 101: 8.94 102: 9.08 103: 8.92 104: 9.59 105: 8.92 106: 8.56 107: 9.76 108: 8.99 109: 8.84 110: 35.80 111: 9.74 112: 8.09 113: 7.60 114: 7.42 115: 2.98 116: 2.27 117: 2.10 118: 7.35 119: 3.74 120: 6.63 121: 7.19 122: 6.98 123: 7.33 124: 6.58 125: 6.77 126: 5.62 127: 7.24 128: 6.16 129: 6.09 130: 5.80 131: 6.78 132: 4.69 133: 3.55 134: 3.32 135: 4.54 136: 7.62 137: 7.38 138: 6.94 139: 6.93 140: 6.99 141: 7.18 142: 7.38 143: 7.20 144: 6.17 145: 7.45 146: 7.59 147: 5.44 148: 7.30 149: 7.68 150: 7.27 151: 8.16 152: 7.74 153: 8.60 154: 7.19 155: 7.00 156: 7.39 157: 7.55 158: 7.31 159: 7.81 160: 6.76 161: 6.70 162: 6.46 163: 6.90 164: 7.17 165: 7.22 166: 4.43 167: 7.49 168: 6.82 169: 7.90 170: 7.31 171: 8.50 172: 4.81 173: 6.43 174: 7.94 175: 8.73 176: 8.07 177: 8.80 178: 8.70 179: 6.80 180: 6.77 181: 6.93 182: 7.98 183: 7.99 184: 6.89 185: 7.02 186: 7.31 187: 6.58 188: 4.62 189: 6.19 190: 6.60 191: 7.36 192: 7.39 193: 7.51 194: 5.91 195: 5.70 196: 7.38 197: 7.15 198: 7.06 199: 8.44 200: 8.60 201: 8.35 202: 8.75 203: 7.31 204: 5.61 205: 6.65 206: 8.08 207: 7.15 208: 6.79 209: 6.28 210: 6.50 211: 6.57 212: 6.19 213: 4.92 214: 5.89 215: 8.63 216: 7.09 217: 6.38 218: 6.47 219: 7.20 220: 5.05 221: 6.36 222: 7.95 223: 4.08 224: 4.20 225: 5.16 226: 4.96 227: 5.25 228: 4.69 229: 4.50 230: 4.72 231: 3.94 232: 4.25 233: 4.24 234: 4.60 235: 3.23 236: 4.38 237: 4.51 238: 5.65 239: 6.17 240: 3.18 241: 3.11 242: 3.36 243: 4.37 244: 4.05 245: 3.91 246: 3.74 247: 3.97 248: 4.12 249: 3.86 250: 3.68 251: 3.80 252: 3.80 253: 4.39 254: 4.63 255: 4.52 256: 4.40 257: 4.37 258: 3.98 259: 4.76 260: 4.57 261: 4.66 262: 3.83 263: 4.18 264: 4.23 265: 4.68 266: 3.93 267: 4.08 268: 4.12 269: 3.81 270: 4.24 271: 4.17 272: 4.28 273: 4.61 274: 4.72 275: 4.53 276: 4.71 277: 4.40 278: 4.12 279: 4.67 280: 4.68 281: 4.00 282: 3.86 283: 4.45 284: 4.13 285: 4.06 286: 4.39 287: 4.08 288: 4.02 289: 4.30 290: 3.16 291: 3.12 292: 3.11 293: 1.97 294: 1.92 295: 1.92 296: 1.91 297: 1.86 298: 1.96 299: 1.89 300: 1.90 301: 1.85 302: 1.86 303: 1.88 304: 1.86 305: 1.89 306: 1.87 307: 1.91 308: 1.92 309: 1.89 310: 1.90 311: 1.94 312: 1.95 313: 1.98 314: 1.93 315: 1.97 316: 1.96 317: 1.83 318: 1.85 319: 1.85 320: 1.78 321: 1.69 322: 1.85 323: 1.54 324: 1.55 325: 1.69 326: 1.69 327: 1.75 328: 1.88 329: 1.82 330: 1.94 331: 2.01 332: 1.98 333: 1.89 334: 1.79 335: 13.87 336: 1.71 337: 1.73 338: 1.71 339: 1.72 340: 1.73 341: 1.74 342: 1.72 343: 1.73 344: 1.74 345: 1.73 346: 1.79 347: 1.72 348: 1.75 349: 1.75 350: 1.76 351: 1.84 352: 1.65 353: 1.93 354: 1.48 355: 1.56 356: 1.65 357: 1.67 358: 1.70 359: 1.81 360: 1.94 361: 1.70 362: 1.63 363: 1.68 364: 1.87 365: 1.84 366: 1.70 367: 1.75 368: 1.78 369: 1.75 370: 1.78 371: 1.53 372: 1.74 373: 1.97 374: 1.89 375: 1.86 376: 1.94 377: 1.78 378: 1.86 379: 1.81 380: 1.76 381: 1.95 382: 1.94 383: 1.88 384: 1.55 385: 1.56 386: 1.79 387: 1.50 388: 1.81 389: 1.65 390: 1.57 391: 1.65 392: 1.73 393: 1.55 394: 1.61 395: 1.60 396: 1.73 397: 1.61 398: 1.61 399: 1.61 400: 1.70 401: 1.72 402: 1.78 403: 1.67 404: 1.87 405: 1.67 406: 1.58 407: 1.47 408: 1.94 409: 1.94 410: 1.95 411: 1.95 412: 1.95 413: 1.87 414: 1.26 415: 1.26 416: 1.33 417: 1.72 418: 1.67 419: 1.73 420: 1.80 IR intensities (km·mol⁻¹) 1: 0.18 2: 0.65 3: 0.35 4: 0.81 5: 1.10 6: 0.10 7: 1.89 8: 0.55 9: 1.85 10: 0.09 11: 1.31 12: 1.16 13: 1.77 14: 2.56 15: 0.45 16: 0.79 17: 0.29 18: 0.14 19: 0.80 20: 1.79 21: 0.52 22: 0.77 23: 1.33 24: 4.50 25: 0.06 26: 0.34 27: 0.89 28: 3.19 29: 1.63 30: 2.87 31: 6.92 32: 1.43 33: 3.87 34: 3.70 35: 0.61 36: 7.62 37: 0.37 38: 4.33 39: 0.39 40: 7.98 41: 0.24 42: 2.89 43: 5.48 44: 0.60 45: 0.88 46: 2.78 47: 0.90 48: 0.86 49: 3.20 50: 1.61 51: 0.03 52: 1.17 53: 1.91 54: 2.88 55: 7.67 56: 9.43 57: 7.81 58: 2.28 59: 3.55 60: 4.61 61: 3.35 62: 0.57 63: 4.76 64: 4.77 65: 1.77 66: 36.55 67: 5.30 68: 2.35 69: 5.48 70: 17.00 71: 2.99 72: 23.17 73: 24.67 74: 6.20 75: 5.12 76: 3.38 77: 3.96 78: 10.99 79: 11.72 80: 3.83 81: 10.28 82: 1.54 83: 20.39 84: 9.75 85: 9.93 86: 19.20 87: 22.56 88: 8.91 89: 8.46 90: 5.76 91: 16.32 92: 11.60 93: 7.42 94: 1.09 95: 3.95 96: 5.24 97: 29.78 98: 1.66 99: 7.28 100: 8.68 101: 8.14 102: 8.38 103: 1.19 104: 6.80 105: 1.95 106: 1.80 107: 28.32 108: 3.67 109: 23.91 110: 63.92 111: 3.42 112: 1.84 113: 16.72 114: 39.02 115: 23.79 116: 12.75 117: 22.66 118: 15.42 119: 28.50 120: 44.05 121: 6.17 122: 6.38 123: 29.47 124: 14.85 125: 23.80 126: 4.72 127: 63.76 128: 1.66 129: 5.15 130: 12.68 131: 23.92 132: 2.39 133: 1.12 134: 13.59 135: 0.62 136: 21.55 137: 22.20 138: 10.70 139: 10.58 140: 8.10 141: 15.46 142: 11.24 143: 30.08 144: 3.95 145: 11.07 146: 15.55 147: 2.24 148: 16.51 149: 3.82 150: 20.50 151: 4.78 152: 24.37 153: 1.81 154: 13.19 155: 0.50 156: 4.75 157: 16.07 158: 4.30 159: 14.94 160: 4.85 161: 29.81 162: 21.71 163: 52.76 164: 8.21 165: 6.47 166: 6.48 167: 7.11 168: 14.53 169: 9.39 170: 10.24 171: 11.85 172: 31.33 173: 20.79 174: 10.66 175: 27.31 176: 0.61 177: 3.01 178: 2.45 179: 13.86 180: 4.48 181: 7.70 182: 2.99 183: 14.38 184: 13.63 185: 53.11 186: 5.73 187: 7.99 188: 0.05 189: 15.45 190: 82.33 191: 17.82 192: 35.86 193: 25.06 194:139.23 195: 55.31 196:132.25 197: 38.73 198: 33.03 199: 17.96 200: 25.90 201: 39.38 202: 30.11 203: 14.66 204: 12.47 205: 20.05 206: 17.73 207: 4.29 208: 3.75 209: 3.54 210: 11.74 211: 12.56 212: 8.09 213: 5.74 214: 2.38 215: 27.89 216: 28.98 217: 54.64 218: 35.67 219: 4.06 220: 39.45 221: 26.65 222: 18.40 223: 7.07 224: 1.00 225: 4.48 226: 7.70 227: 3.50 228: 1.54 229: 2.55 230: 2.63 231: 19.99 232: 13.20 233: 7.31 234: 32.40 235: 64.80 236: 8.18 237: 10.57 238: 14.76 239: 19.12 240: 4.89 241: 5.34 242: 6.15 243: 17.85 244: 4.72 245: 33.10 246: 9.27 247: 14.18 248: 2.67 249: 31.28 250: 12.02 251: 8.09 252: 4.92 253: 10.88 254: 19.56 255: 9.78 256: 17.32 257: 4.79 258: 25.95 259: 9.30 260: 3.93 261: 3.82 262: 8.34 263: 23.07 264: 19.18 265: 1.69 266: 8.43 267: 19.98 268: 7.82 269: 4.36 270: 1.13 271: 0.05 272: 13.87 273: 26.96 274: 18.06 275: 36.10 276: 1.22 277: 6.77 278: 17.26 279: 3.71 280: 11.28 281: 15.25 282: 1.14 283: 2.76 284: 9.55 285: 17.17 286: 33.72 287: 21.59 288: 30.16 289: 17.34 290: 1.84 291: 0.90 292: 2.22 293: 5.14 294: 23.35 295: 0.82 296: 5.66 297: 6.43 298: 89.78 299: 3.68 300: 0.36 301: 0.55 302: 7.55 303: 4.03 304: 12.68 305: 5.96 306: 2.43 307: 1.03 308: 3.25 309: 2.17 310: 2.53 311: 8.86 312: 5.76 313: 0.82 314: 9.74 315: 0.89 316: 0.43 317: 12.17 318: 0.82 319: 2.91 320: 3.84 321: 3.49 322: 5.04 323: 1.38 324: 8.13 325: 1.33 326: 0.31 327: 1.42 328: 2.59 329: 1.55 330: 8.28 331: 0.94 332: 0.93 333: 0.95 334: 21.65 335:****** 336: 87.84 337:106.71 338: 72.68 339: 94.34 340: 70.45 341:158.54 342:126.21 343: 56.01 344:129.12 345: 24.07 346: 37.20 347:227.49 348: 31.73 349: 31.52 350: 30.21 351: 80.41 352: 41.20 353: 39.36 354:160.24 355: 97.25 356: 64.81 357: 56.54 358: 51.16 359: 73.55 360: 33.52 361:130.21 362: 42.79 363:113.39 364: 90.19 365: 32.55 366: 47.65 367:114.93 368: 28.75 369: 62.72 370: 36.15 371: 35.91 372:112.12 373: 97.90 374: 0.13 375: 10.98 376: 67.20 377:125.35 378:115.44 379: 12.39 380: 7.67 381: 77.06 382: 78.34 383: 12.75 384: 99.66 385: 62.68 386: 63.46 387: 16.01 388:221.74 389: 58.99 390: 12.56 391:174.81 392: 76.16 393: 93.24 394: 46.30 395: 25.99 396: 59.94 397:190.25 398:183.16 399: 7.31 400: 62.89 401: 72.88 402:139.47 403:107.25 404: 43.46 405: 30.73 406: 78.15 407: 30.79 408: 69.75 409: 74.21 410: 75.16 411: 71.35 412: 46.44 413: 65.18 414: 69.38 415:133.51 416: 18.78 417: 6.58 418: 32.39 419: 6.46 420:117.97 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 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336: 0.00 337: 0.00 338: 0.00 339: 0.00 340: 0.00 341: 0.00 342: 0.00 343: 0.00 344: 0.00 345: 0.00 346: 0.00 347: 0.00 348: 0.00 349: 0.00 350: 0.00 351: 0.00 352: 0.00 353: 0.00 354: 0.00 355: 0.00 356: 0.00 357: 0.00 358: 0.00 359: 0.00 360: 0.00 361: 0.00 362: 0.00 363: 0.00 364: 0.00 365: 0.00 366: 0.00 367: 0.00 368: 0.00 369: 0.00 370: 0.00 371: 0.00 372: 0.00 373: 0.00 374: 0.00 375: 0.00 376: 0.00 377: 0.00 378: 0.00 379: 0.00 380: 0.00 381: 0.00 382: 0.00 383: 0.00 384: 0.00 385: 0.00 386: 0.00 387: 0.00 388: 0.00 389: 0.00 390: 0.00 391: 0.00 392: 0.00 393: 0.00 394: 0.00 395: 0.00 396: 0.00 397: 0.00 398: 0.00 399: 0.00 400: 0.00 401: 0.00 402: 0.00 403: 0.00 404: 0.00 405: 0.00 406: 0.00 407: 0.00 408: 0.00 409: 0.00 410: 0.00 411: 0.00 412: 0.00 413: 0.00 414: 0.00 415: 0.00 416: 0.00 417: 0.00 418: 0.00 419: 0.00 420: 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 414 : : # 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 9.74 -2.40392 ( 0.14%) -1.54101 ( 99.86%) -1.54225 2 23.44 -1.88404 ( 4.61%) -1.28096 ( 95.39%) -1.30875 3 24.17 -1.86591 ( 5.18%) -1.27189 ( 94.82%) -1.30264 4 25.13 -1.84285 ( 6.00%) -1.26035 ( 94.00%) -1.29528 5 28.47 -1.76910 ( 9.51%) -1.22342 ( 90.49%) -1.27529 6 30.89 -1.72068 ( 12.72%) -1.19917 ( 87.28%) -1.26551 7 32.00 -1.69983 ( 14.37%) -1.18873 ( 85.63%) -1.26217 8 36.62 -1.62023 ( 22.34%) -1.14884 ( 77.66%) -1.25412 9 42.74 -1.52882 ( 34.81%) -1.10299 ( 65.19%) -1.25124 10 45.92 -1.48645 ( 41.58%) -1.08173 ( 58.42%) -1.25001 11 49.60 -1.44100 ( 49.20%) -1.05890 ( 50.80%) -1.24691 12 53.93 -1.39175 ( 57.50%) -1.03415 ( 42.50%) -1.23978 13 60.44 -1.32456 ( 68.11%) -1.00034 ( 31.89%) -1.22117 14 62.27 -1.30704 ( 70.64%) -0.99152 ( 29.36%) -1.21440 15 64.76 -1.28401 ( 73.78%) -0.97991 ( 26.22%) -1.20428 16 71.16 -1.22865 ( 80.41%) -0.95198 ( 19.59%) -1.17444 17 72.89 -1.21458 ( 81.87%) -0.94488 ( 18.13%) -1.16569 18 77.11 -1.18157 ( 84.98%) -0.92819 ( 15.02%) -1.14352 19 78.93 -1.16795 ( 86.13%) -0.92130 ( 13.87%) -1.13374 20 85.01 -1.12458 ( 89.31%) -0.89933 ( 10.69%) -1.10050 21 86.98 -1.11114 ( 90.16%) -0.89252 ( 9.84%) -1.08962 22 94.98 -1.05985 ( 92.87%) -0.86646 ( 7.13%) -1.04606 23 96.56 -1.05028 ( 93.29%) -0.86159 ( 6.71%) -1.03763 24 101.70 -1.02012 ( 94.48%) -0.84622 ( 5.52%) -1.01052 25 108.01 -0.98521 ( 95.61%) -0.82839 ( 4.39%) -0.97832 26 113.36 -0.95725 ( 96.35%) -0.81407 ( 3.65%) -0.95202 27 120.55 -0.92172 ( 97.13%) -0.79583 ( 2.87%) -0.91810 28 123.15 -0.90946 ( 97.35%) -0.78952 ( 2.65%) -0.90629 29 128.97 -0.88293 ( 97.79%) -0.77584 ( 2.21%) -0.88056 30 138.08 -0.84385 ( 98.31%) -0.75562 ( 1.69%) -0.84235 31 147.12 -0.80774 ( 98.68%) -0.73684 ( 1.32%) -0.80681 32 158.67 -0.76493 ( 99.02%) -0.71445 ( 0.98%) -0.76444 33 159.59 -0.76167 ( 99.05%) -0.71274 ( 0.95%) -0.76120 34 168.06 -0.73256 ( 99.22%) -0.69741 ( 0.78%) -0.73229 35 170.27 -0.72526 ( 99.26%) -0.69355 ( 0.74%) -0.72502 36 176.84 -0.70408 ( 99.36%) -0.68233 ( 0.64%) -0.70394 37 177.39 -0.70235 ( 99.37%) -0.68141 ( 0.63%) -0.70222 38 180.79 -0.69178 ( 99.42%) -0.67578 ( 0.58%) -0.69169 39 191.93 -0.65865 ( 99.54%) -0.65807 ( 0.46%) -0.65865 40 197.31 -0.64341 ( 99.59%) -0.64988 ( 0.41%) -0.64343 41 198.61 -0.63980 ( 99.60%) -0.64793 ( 0.40%) -0.63983 42 209.18 -0.61146 ( 99.67%) -0.63258 ( 0.33%) -0.61153 43 214.06 -0.59892 ( 99.70%) -0.62574 ( 0.30%) -0.59900 44 221.94 -0.57936 ( 99.74%) -0.61503 ( 0.26%) -0.57946 45 231.68 -0.55632 ( 99.78%) -0.60231 ( 0.22%) -0.55642 46 232.01 -0.55556 ( 99.78%) -0.60189 ( 0.22%) -0.55566 47 233.89 -0.55125 ( 99.79%) -0.59950 ( 0.21%) -0.55136 48 236.90 -0.54444 ( 99.80%) -0.59571 ( 0.20%) -0.54454 49 243.29 -0.53031 ( 99.82%) -0.58782 ( 0.18%) -0.53041 50 246.21 -0.52402 ( 99.83%) -0.58429 ( 0.17%) -0.52412 51 253.18 -0.50933 ( 99.85%) -0.57602 ( 0.15%) -0.50943 52 256.20 -0.50313 ( 99.86%) -0.57250 ( 0.14%) -0.50323 53 265.69 -0.48422 ( 99.87%) -0.56173 ( 0.13%) -0.48431 54 277.72 -0.46144 ( 99.90%) -0.54861 ( 0.10%) -0.46153 55 287.67 -0.44353 ( 99.91%) -0.53818 ( 0.09%) -0.44362 56 288.68 -0.44176 ( 99.91%) -0.53714 ( 0.09%) -0.44184 57 291.35 -0.43712 ( 99.91%) -0.53442 ( 0.09%) -0.43720 58 297.79 -0.42614 ( 99.92%) -0.52794 ( 0.08%) -0.42622 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.733E+27 35176.771 214.673 221.743 ROT 0.979E+08 888.752 2.981 39.545 INT 0.717E+35 36065.523 217.654 261.287 TR 0.239E+29 1481.254 4.968 46.070 TOT 37546.7768 222.6217 307.3571 1285.9821 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.598346E-01 0.131481E+01 0.146035E+00 0.116878E+01 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -167.216657607169 Eh :: ::.................................................:: :: total energy -168.385434033799 Eh :: :: zero point energy 1.254977100994 Eh :: :: G(RRHO) w/o ZPVE -0.086200674364 Eh :: :: G(RRHO) contrib. 1.168776426630 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -168.385434033799 Eh | | TOTAL ENTHALPY -167.070622335320 Eh | | TOTAL FREE ENERGY -167.216657607169 Eh | | GRADIENT NORM 0.000458323089 Eh/α | | HOMO-LUMO GAP 2.174623894014 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:31:52.423 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 1 min, 13.047 sec * cpu-time: 0 d, 0 h, 14 min, 8.150 sec * ratio c/w: 11.611 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.431 sec * cpu-time: 0 d, 0 h, 0 min, 5.157 sec * ratio c/w: 11.959 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 13.071 sec * cpu-time: 0 d, 0 h, 2 min, 31.378 sec * ratio c/w: 11.581 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 59.001 sec * cpu-time: 0 d, 0 h, 11 min, 28.814 sec * ratio c/w: 11.675 speedup