----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 09:45:18.839 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 1 --ohess -- orca.xyz hostname : node069 coordinate file : orca.xyz omp threads : 8 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 275 : : # atomic orbitals 274 : : # shells 156 : : # electrons 293 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? true : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -164.9183082 -0.164918E+03 0.938E-05 0.62 0.0 T 2 -164.9183082 0.118490E-09 0.160E-04 0.62 63.1 T 3 -164.9183082 -0.188692E-09 0.317E-05 0.62 318.9 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7989740 -21.7412 ... ... ... ... 141 2.0000 -0.4226386 -11.5006 142 2.0000 -0.4052804 -11.0282 143 2.0000 -0.4013844 -10.9222 144 2.0000 -0.3994543 -10.8697 145 2.0000 -0.3970769 -10.8050 146 2.0000 -0.3930081 -10.6943 147 1.0000 -0.3647722 -9.9260 (HOMO) 148 0.0000 -0.3418608 -9.3025 (LUMO) 149 0.0000 -0.3390824 -9.2269 150 -0.3286837 -8.9439 151 -0.3114789 -8.4758 152 -0.3028417 -8.2407 ... ... ... 274 1.6345176 44.4775 ------------------------------------------------------------- HL-Gap 0.0229114 Eh 0.6235 eV Fermi-level -0.3661122 Eh -9.9624 eV SCC (total) 0 d, 0 h, 0 min, 0.099 sec SCC setup ... 0 min, 0.002 sec ( 2.439%) Dispersion ... 0 min, 0.002 sec ( 1.828%) classical contributions ... 0 min, 0.000 sec ( 0.294%) integral evaluation ... 0 min, 0.017 sec ( 17.112%) iterations ... 0 min, 0.032 sec ( 32.294%) molecular gradient ... 0 min, 0.045 sec ( 45.149%) printout ... 0 min, 0.001 sec ( 0.858%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -162.938887596005 Eh :: :: total w/o Gsasa/hb -162.896810835379 Eh :: :: gradient norm 0.105978905172 Eh/a0 :: :: HOMO-LUMO gap 0.623451012369 eV :: ::.................................................:: :: SCC energy -164.918308207429 Eh :: :: -> isotropic ES 0.319119464450 Eh :: :: -> anisotropic ES -0.008640887066 Eh :: :: -> anisotropic XC 0.096432751750 Eh :: :: -> dispersion -0.156199222364 Eh :: :: -> Gsolv -0.109830375437 Eh :: :: -> Gelec -0.067753614811 Eh :: :: -> Gsasa -0.046600640498 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.968891435639 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000923536 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 294 : : ANC micro-cycles 20 : : degrees of freedom 288 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9519679305542334E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010085 0.010172 0.010221 0.010294 0.010491 0.010548 0.010741 0.010807 0.010982 0.011141 0.011344 Highest eigenvalues 2.128657 2.136458 2.142333 2.229787 2.304802 2.311122 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -164.9183082 -0.164918E+03 0.353E-05 0.62 0.0 T 2 -164.9183082 0.224247E-10 0.676E-05 0.62 149.5 T 3 -164.9183082 -0.388525E-10 0.117E-05 0.62 862.5 T SCC iter. ... 0 min, 0.029 sec gradient ... 0 min, 0.044 sec * total energy : -162.9388876 Eh change -0.5343281E-11 Eh gradient norm : 0.1059785 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3900037 α lambda -0.2552211E-01 maximum displ.: 0.0842739 α in ANC's #57, #151, #56, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -165.0228822 -0.165023E+03 0.237E-01 0.64 0.0 T 2 -165.0133896 0.949257E-02 0.405E-01 0.72 1.0 T 3 -165.0262940 -0.129044E-01 0.133E-01 0.66 1.0 T 4 -165.0260708 0.223234E-03 0.932E-02 0.65 1.0 T 5 -165.0263445 -0.273710E-03 0.424E-02 0.66 1.0 T 6 -165.0263660 -0.214692E-04 0.222E-02 0.66 1.0 T 7 -165.0263687 -0.276154E-05 0.548E-03 0.66 1.8 T 8 -165.0263691 -0.409624E-06 0.308E-03 0.66 3.3 T 9 -165.0263693 -0.113991E-06 0.266E-03 0.66 3.8 T 10 -165.0263693 -0.770796E-07 0.117E-03 0.66 8.7 T 11 -165.0263694 -0.282785E-07 0.608E-04 0.66 16.6 T 12 -165.0263694 -0.140565E-08 0.549E-04 0.66 18.4 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.044 sec * total energy : -162.9568852 Eh change -0.1799763E-01 Eh gradient norm : 0.0511300 Eh/α predicted -0.1470552E-01 ( -18.29%) displ. norm : 0.4715290 α lambda -0.1158775E-01 maximum displ.: 0.1450567 α in ANC's #26, #56, #37, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -165.0906995 -0.165091E+03 0.221E-01 0.69 0.0 T 2 -165.0837242 0.697522E-02 0.372E-01 0.75 1.0 T 3 -165.0943485 -0.106242E-01 0.107E-01 0.70 1.0 T 4 -165.0942875 0.609329E-04 0.627E-02 0.70 1.0 T 5 -165.0943898 -0.102303E-03 0.290E-02 0.71 1.0 T 6 -165.0943957 -0.585686E-05 0.242E-02 0.70 1.0 T 7 -165.0943989 -0.323573E-05 0.548E-03 0.70 1.8 T 8 -165.0943996 -0.618644E-06 0.236E-03 0.71 4.3 T 9 -165.0943996 -0.349555E-07 0.229E-03 0.71 4.4 T 10 -165.0943996 -0.343161E-07 0.104E-03 0.70 9.7 T 11 -165.0943997 -0.228183E-07 0.366E-04 0.71 27.6 T 12 -165.0943997 -0.882409E-09 0.291E-04 0.71 34.7 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.044 sec * total energy : -162.9645005 Eh change -0.7615239E-02 Eh gradient norm : 0.0288017 Eh/α predicted -0.7082078E-02 ( -7.00%) displ. norm : 0.4679944 α lambda -0.4777667E-02 maximum displ.: 0.1896943 α in ANC's #26, #22, #34, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -165.1083833 -0.165108E+03 0.165E-01 0.73 0.0 T 2 -165.1063602 0.202313E-02 0.240E-01 0.76 1.0 T 3 -165.1098088 -0.344869E-02 0.691E-02 0.74 1.0 T 4 -165.1097948 0.140898E-04 0.522E-02 0.74 1.0 T 5 -165.1098306 -0.358728E-04 0.182E-02 0.74 1.0 T 6 -165.1098324 -0.178178E-05 0.138E-02 0.74 1.0 T 7 -165.1098333 -0.849323E-06 0.332E-03 0.74 3.0 T 8 -165.1098334 -0.957157E-07 0.188E-03 0.74 5.4 T 9 -165.1098334 -0.395875E-07 0.142E-03 0.74 7.1 T 10 -165.1098334 -0.223827E-07 0.531E-04 0.74 19.0 T 11 -165.1098334 -0.810732E-08 0.296E-04 0.74 34.1 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.044 sec * total energy : -162.9678538 Eh change -0.3353298E-02 Eh gradient norm : 0.0207381 Eh/α predicted -0.2912323E-02 ( -13.15%) displ. norm : 0.5400697 α lambda -0.3596053E-02 maximum displ.: 0.2272261 α in ANC's #26, #22, #11, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -165.1054694 -0.165105E+03 0.151E-01 0.76 0.0 T 2 -165.1048392 0.630216E-03 0.197E-01 0.78 1.0 T 3 -165.1060832 -0.124399E-02 0.496E-02 0.76 1.0 T 4 -165.1060486 0.346229E-04 0.705E-02 0.76 1.0 T 5 -165.1060920 -0.433642E-04 0.121E-02 0.76 1.0 T 6 -165.1060940 -0.200871E-05 0.556E-03 0.77 1.8 T 7 -165.1060943 -0.322448E-06 0.353E-03 0.77 2.9 T 8 -165.1060943 -0.134011E-07 0.178E-03 0.76 5.7 T 9 -165.1060944 -0.602162E-07 0.115E-03 0.77 8.8 T 10 -165.1060944 -0.541448E-08 0.606E-04 0.77 16.7 T 11 -165.1060944 -0.415250E-08 0.269E-04 0.77 37.5 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.044 sec * total energy : -162.9699358 Eh change -0.2082062E-02 Eh gradient norm : 0.0164767 Eh/α predicted -0.2322469E-02 ( 11.55%) displ. norm : 0.4270518 α lambda -0.2140373E-02 maximum displ.: 0.1609926 α in ANC's #26, #22, #11, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -165.0999353 -0.165100E+03 0.911E-02 0.79 0.0 T 2 -165.0998865 0.488191E-04 0.134E-01 0.79 1.0 T 3 -165.0999900 -0.103507E-03 0.374E-02 0.79 1.0 T 4 -165.0999775 0.125521E-04 0.337E-02 0.78 1.0 T 5 -165.0999926 -0.150781E-04 0.116E-02 0.79 1.0 T 6 -165.0999941 -0.155198E-05 0.271E-03 0.79 3.7 T 7 -165.0999942 -0.128231E-06 0.218E-03 0.78 4.6 T 8 -165.0999943 -0.957518E-07 0.102E-03 0.78 9.9 T 9 -165.0999943 -0.140534E-08 0.613E-04 0.79 16.5 T 10 -165.0999943 -0.117280E-07 0.296E-04 0.78 34.1 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.044 sec * total energy : -162.9712233 Eh change -0.1287474E-02 Eh gradient norm : 0.0149595 Eh/α predicted -0.1265361E-02 ( -1.72%) displ. norm : 0.3900588 α lambda -0.1311617E-02 maximum displ.: 0.1594236 α in ANC's #10, #22, #3, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -165.0973984 -0.165097E+03 0.723E-02 0.78 0.0 T 2 -165.0973662 0.322563E-04 0.889E-02 0.78 1.0 T 3 -165.0974370 -0.708023E-04 0.385E-02 0.78 1.0 T 4 -165.0974206 0.164295E-04 0.228E-02 0.77 1.0 T 5 -165.0974399 -0.193325E-04 0.830E-03 0.77 1.2 T 6 -165.0974411 -0.120331E-05 0.464E-03 0.78 2.2 T 7 -165.0974415 -0.369170E-06 0.158E-03 0.78 6.4 T 8 -165.0974415 -0.573104E-07 0.821E-04 0.78 12.3 T 9 -165.0974415 -0.885862E-08 0.547E-04 0.78 18.5 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.044 sec * total energy : -162.9721890 Eh change -0.9657123E-03 Eh gradient norm : 0.0112909 Eh/α predicted -0.7555940E-03 ( -21.76%) displ. norm : 0.5202816 α lambda -0.1247057E-02 maximum displ.: 0.2353473 α in ANC's #10, #3, #7, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -165.1023602 -0.165102E+03 0.985E-02 0.76 0.0 T 2 -165.1023386 0.216327E-04 0.142E-01 0.77 1.0 T 3 -165.1024063 -0.677530E-04 0.346E-02 0.77 1.0 T 4 -165.1023958 0.104960E-04 0.286E-02 0.76 1.0 T 5 -165.1024074 -0.116238E-04 0.114E-02 0.77 1.0 T 6 -165.1024088 -0.139695E-05 0.313E-03 0.77 3.2 T 7 -165.1024090 -0.153419E-06 0.161E-03 0.77 6.3 T 8 -165.1024090 -0.149966E-07 0.947E-04 0.77 10.7 T 9 -165.1024090 -0.102868E-07 0.542E-04 0.77 18.6 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.044 sec * total energy : -162.9731158 Eh change -0.9267640E-03 Eh gradient norm : 0.0083497 Eh/α predicted -0.7923326E-03 ( -14.51%) displ. norm : 0.5354399 α lambda -0.9905268E-03 maximum displ.: 0.2584340 α in ANC's #10, #7, #3, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -165.1078357 -0.165108E+03 0.662E-02 0.76 0.0 T 2 -165.1078327 0.303413E-05 0.528E-02 0.76 1.0 T 3 -165.1078542 -0.214711E-04 0.455E-02 0.76 1.0 T 4 -165.1078582 -0.406781E-05 0.231E-02 0.76 1.0 T 5 -165.1078705 -0.122563E-04 0.770E-03 0.76 1.3 T 6 -165.1078717 -0.125335E-05 0.275E-03 0.76 3.7 T 7 -165.1078718 -0.735139E-07 0.150E-03 0.76 6.8 T 8 -165.1078718 -0.111233E-07 0.748E-04 0.76 13.5 T 9 -165.1078718 -0.866919E-08 0.391E-04 0.76 25.8 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.044 sec * total energy : -162.9738498 Eh change -0.7340426E-03 Eh gradient norm : 0.0077804 Eh/α predicted -0.6372559E-03 ( -13.19%) displ. norm : 0.5205200 α lambda -0.8539524E-03 maximum displ.: 0.2559746 α in ANC's #10, #7, #3, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -165.1112666 -0.165111E+03 0.921E-02 0.75 0.0 T 2 -165.1112360 0.305452E-04 0.129E-01 0.75 1.0 T 3 -165.1113062 -0.701817E-04 0.295E-02 0.75 1.0 T 4 -165.1113006 0.557965E-05 0.231E-02 0.75 1.0 T 5 -165.1113071 -0.652913E-05 0.769E-03 0.75 1.3 T 6 -165.1113078 -0.688347E-06 0.292E-03 0.75 3.5 T 7 -165.1113079 -0.790057E-07 0.115E-03 0.75 8.8 T 8 -165.1113079 -0.916901E-08 0.669E-04 0.75 15.1 T 9 -165.1113079 -0.590191E-08 0.419E-04 0.75 24.1 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.045 sec * total energy : -162.9744889 Eh change -0.6391139E-03 Eh gradient norm : 0.0074302 Eh/α predicted -0.5426628E-03 ( -15.09%) displ. norm : 0.4989330 α lambda -0.6892478E-03 maximum displ.: 0.2387019 α in ANC's #10, #7, #3, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -165.1108261 -0.165111E+03 0.541E-02 0.75 0.0 T 2 -165.1108228 0.327660E-05 0.443E-02 0.75 1.0 T 3 -165.1108340 -0.111752E-04 0.399E-02 0.75 1.0 T 4 -165.1108360 -0.200092E-05 0.170E-02 0.75 1.0 T 5 -165.1108451 -0.910287E-05 0.494E-03 0.75 2.0 T 6 -165.1108456 -0.515479E-06 0.158E-03 0.75 6.4 T 7 -165.1108457 -0.572052E-07 0.100E-03 0.75 10.1 T 8 -165.1108457 -0.214763E-08 0.758E-04 0.75 13.3 T 9 -165.1108457 -0.848965E-08 0.348E-04 0.75 29.0 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.045 sec * total energy : -162.9750041 Eh change -0.5151914E-03 Eh gradient norm : 0.0072702 Eh/α predicted -0.4304189E-03 ( -16.45%) displ. norm : 0.4443996 α lambda -0.4508301E-03 maximum displ.: 0.2108188 α in ANC's #7, #10, #3, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -165.1093699 -0.165109E+03 0.509E-02 0.75 0.0 T 2 -165.1093641 0.577204E-05 0.541E-02 0.75 1.0 T 3 -165.1093831 -0.189820E-04 0.245E-02 0.75 1.0 T 4 -165.1093809 0.224756E-05 0.175E-02 0.75 1.0 T 5 -165.1093843 -0.344226E-05 0.443E-03 0.75 2.3 T 6 -165.1093846 -0.253483E-06 0.164E-03 0.75 6.1 T 7 -165.1093846 -0.399411E-07 0.843E-04 0.75 12.0 T 8 -165.1093846 -0.692981E-08 0.543E-04 0.75 18.6 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.044 sec * total energy : -162.9753434 Eh change -0.3392516E-03 Eh gradient norm : 0.0053950 Eh/α predicted -0.2699355E-03 ( -20.43%) displ. norm : 0.3964864 α lambda -0.3215325E-03 maximum displ.: 0.1836742 α in ANC's #7, #3, #10, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -165.1082153 -0.165108E+03 0.459E-02 0.75 0.0 T 2 -165.1082147 0.571026E-06 0.482E-02 0.75 1.0 T 3 -165.1082240 -0.931347E-05 0.221E-02 0.75 1.0 T 4 -165.1082220 0.194982E-05 0.958E-03 0.75 1.1 T 5 -165.1082247 -0.265851E-05 0.316E-03 0.75 3.2 T 6 -165.1082248 -0.958797E-07 0.142E-03 0.75 7.1 T 7 -165.1082248 -0.151426E-07 0.825E-04 0.75 12.3 T 8 -165.1082248 -0.164349E-08 0.488E-04 0.75 20.7 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.044 sec * total energy : -162.9755909 Eh change -0.2475323E-03 Eh gradient norm : 0.0041762 Eh/α predicted -0.1860427E-03 ( -24.84%) displ. norm : 0.3826739 α lambda -0.2837338E-03 maximum displ.: 0.1733402 α in ANC's #3, #7, #1, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -165.1086908 -0.165109E+03 0.496E-02 0.75 0.0 T 2 -165.1086890 0.180776E-05 0.555E-02 0.75 1.0 T 3 -165.1087000 -0.109549E-04 0.231E-02 0.75 1.0 T 4 -165.1086974 0.252737E-05 0.119E-02 0.75 1.0 T 5 -165.1087006 -0.320295E-05 0.442E-03 0.75 2.3 T 6 -165.1087008 -0.160893E-06 0.145E-03 0.75 6.9 T 7 -165.1087008 -0.234279E-07 0.857E-04 0.75 11.8 T 8 -165.1087008 -0.463029E-08 0.525E-04 0.75 19.3 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.044 sec * total energy : -162.9758115 Eh change -0.2206143E-03 Eh gradient norm : 0.0041756 Eh/α predicted -0.1626450E-03 ( -26.28%) displ. norm : 0.4037002 α lambda -0.2733505E-03 maximum displ.: 0.1902552 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -165.1084612 -0.165108E+03 0.588E-02 0.75 0.0 T 2 -165.1084557 0.550086E-05 0.695E-02 0.75 1.0 T 3 -165.1084738 -0.181412E-04 0.262E-02 0.75 1.0 T 4 -165.1084695 0.433663E-05 0.148E-02 0.75 1.0 T 5 -165.1084747 -0.520312E-05 0.470E-03 0.75 2.1 T 6 -165.1084750 -0.254935E-06 0.136E-03 0.75 7.4 T 7 -165.1084750 -0.135467E-07 0.968E-04 0.75 10.4 T 8 -165.1084750 -0.602043E-08 0.435E-04 0.75 23.2 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.045 sec * total energy : -162.9760237 Eh change -0.2122222E-03 Eh gradient norm : 0.0056446 Eh/α predicted -0.1589554E-03 ( -25.10%) displ. norm : 0.4145186 α lambda -0.2624979E-03 maximum displ.: 0.1976946 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -165.1096083 -0.165110E+03 0.594E-02 0.75 0.0 T 2 -165.1096044 0.382432E-05 0.679E-02 0.75 1.0 T 3 -165.1096192 -0.147054E-04 0.282E-02 0.75 1.0 T 4 -165.1096160 0.319594E-05 0.152E-02 0.75 1.0 T 5 -165.1096202 -0.425394E-05 0.443E-03 0.75 2.3 T 6 -165.1096204 -0.192238E-06 0.148E-03 0.75 6.8 T 7 -165.1096204 -0.330573E-07 0.887E-04 0.75 11.4 T 8 -165.1096204 -0.267812E-08 0.472E-04 0.75 21.4 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.044 sec * total energy : -162.9762240 Eh change -0.2002573E-03 Eh gradient norm : 0.0056465 Eh/α predicted -0.1538016E-03 ( -23.20%) displ. norm : 0.4118909 α lambda -0.2384840E-03 maximum displ.: 0.2071451 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -165.1094390 -0.165109E+03 0.619E-02 0.75 0.0 T 2 -165.1094319 0.709839E-05 0.688E-02 0.75 1.0 T 3 -165.1094492 -0.172758E-04 0.295E-02 0.75 1.0 T 4 -165.1094460 0.316067E-05 0.137E-02 0.75 1.0 T 5 -165.1094504 -0.439796E-05 0.429E-03 0.75 2.4 T 6 -165.1094506 -0.195020E-06 0.133E-03 0.75 7.6 T 7 -165.1094506 -0.137868E-07 0.908E-04 0.75 11.1 T 8 -165.1094506 -0.104152E-07 0.515E-04 0.75 19.6 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.044 sec * total energy : -162.9764081 Eh change -0.1840656E-03 Eh gradient norm : 0.0044720 Eh/α predicted -0.1394728E-03 ( -24.23%) displ. norm : 0.3878325 α lambda -0.2096488E-03 maximum displ.: 0.2048742 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -165.1101726 -0.165110E+03 0.568E-02 0.75 0.0 T 2 -165.1101698 0.278358E-05 0.541E-02 0.75 1.0 T 3 -165.1101768 -0.691764E-05 0.312E-02 0.75 1.0 T 4 -165.1101770 -0.223797E-06 0.110E-02 0.75 1.0 T 5 -165.1101786 -0.163720E-05 0.289E-03 0.75 3.5 T 6 -165.1101787 -0.985764E-07 0.124E-03 0.75 8.1 T 7 -165.1101787 -0.134466E-07 0.848E-04 0.75 11.9 T 8 -165.1101787 -0.325969E-08 0.482E-04 0.75 21.0 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.044 sec * total energy : -162.9765738 Eh change -0.1656986E-03 Eh gradient norm : 0.0035288 Eh/α predicted -0.1205930E-03 ( -27.22%) displ. norm : 0.3862684 α lambda -0.1858846E-03 maximum displ.: 0.2146600 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -165.1103433 -0.165110E+03 0.585E-02 0.75 0.0 T 2 -165.1103411 0.224536E-05 0.513E-02 0.75 1.0 T 3 -165.1103459 -0.486124E-05 0.341E-02 0.75 1.0 T 4 -165.1103478 -0.182525E-05 0.107E-02 0.75 1.0 T 5 -165.1103488 -0.100239E-05 0.319E-03 0.75 3.2 T 6 -165.1103489 -0.756256E-07 0.133E-03 0.75 7.6 T 7 -165.1103489 -0.171375E-07 0.785E-04 0.75 12.9 T 8 -165.1103489 -0.299679E-08 0.431E-04 0.75 23.4 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.044 sec * total energy : -162.9767225 Eh change -0.1487124E-03 Eh gradient norm : 0.0039312 Eh/α predicted -0.1068120E-03 ( -28.18%) displ. norm : 0.3789516 α lambda -0.1609611E-03 maximum displ.: 0.2203469 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -165.1104901 -0.165110E+03 0.571E-02 0.76 0.0 T 2 -165.1104884 0.172830E-05 0.469E-02 0.76 1.0 T 3 -165.1104911 -0.269792E-05 0.352E-02 0.76 1.0 T 4 -165.1104939 -0.276856E-05 0.108E-02 0.76 1.0 T 5 -165.1104947 -0.823913E-06 0.286E-03 0.76 3.5 T 6 -165.1104948 -0.652182E-07 0.138E-03 0.76 7.3 T 7 -165.1104948 -0.135666E-07 0.752E-04 0.76 13.4 T 8 -165.1104948 -0.220405E-08 0.399E-04 0.76 25.3 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.044 sec * total energy : -162.9768520 Eh change -0.1295721E-03 Eh gradient norm : 0.0038162 Eh/α predicted -0.9203951E-04 ( -28.97%) displ. norm : 0.3605846 α lambda -0.1348601E-03 maximum displ.: 0.2185216 α in ANC's #3, #1, #5, ... * RMSD in coord.: 0.6512960 α energy gain -0.3796445E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9569333577745264E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010125 0.010227 0.010281 0.010412 0.010705 0.010738 0.010958 0.011138 0.011277 0.011592 0.011680 Highest eigenvalues 2.250437 2.251891 2.252418 2.324640 2.390969 2.397858 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -165.1105397 -0.165111E+03 0.539E-02 0.76 0.0 T 2 -165.1105378 0.189780E-05 0.447E-02 0.76 1.0 T 3 -165.1105408 -0.307871E-05 0.328E-02 0.76 1.0 T 4 -165.1105432 -0.235204E-05 0.109E-02 0.76 1.0 T 5 -165.1105441 -0.952854E-06 0.245E-03 0.76 4.1 T 6 -165.1105442 -0.538537E-07 0.123E-03 0.76 8.2 T 7 -165.1105442 -0.120506E-07 0.720E-04 0.76 14.0 T 8 -165.1105442 -0.148250E-08 0.421E-04 0.76 24.0 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.044 sec * total energy : -162.9769606 Eh change -0.1085757E-03 Eh gradient norm : 0.0030898 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0458279 α lambda -0.3130686E-04 maximum displ.: 0.0287268 α in ANC's #3, #14, #1, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -165.1113125 -0.165111E+03 0.936E-03 0.76 0.0 T 2 -165.1113126 -0.575687E-07 0.876E-03 0.76 1.2 T 3 -165.1113129 -0.275000E-06 0.567E-03 0.76 1.8 T 4 -165.1113128 0.325861E-07 0.265E-03 0.76 3.8 T 5 -165.1113130 -0.113423E-06 0.963E-04 0.76 10.5 T 6 -165.1113130 -0.539799E-08 0.414E-04 0.76 24.4 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.045 sec * total energy : -162.9769938 Eh change -0.3314982E-04 Eh gradient norm : 0.0016961 Eh/α predicted -0.1906588E-04 ( -42.49%) displ. norm : 0.2474637 α lambda -0.9823653E-04 maximum displ.: 0.1460570 α in ANC's #3, #14, #1, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -165.1125806 -0.165113E+03 0.468E-02 0.76 0.0 T 2 -165.1125790 0.157780E-05 0.468E-02 0.76 1.0 T 3 -165.1125858 -0.680145E-05 0.265E-02 0.76 1.0 T 4 -165.1125854 0.428554E-06 0.136E-02 0.76 1.0 T 5 -165.1125873 -0.190894E-05 0.327E-03 0.76 3.1 T 6 -165.1125874 -0.831087E-07 0.179E-03 0.76 5.7 T 7 -165.1125874 -0.342062E-07 0.837E-04 0.76 12.1 T 8 -165.1125874 -0.300000E-08 0.360E-04 0.76 28.0 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.045 sec * total energy : -162.9770750 Eh change -0.8127387E-04 Eh gradient norm : 0.0039307 Eh/α predicted -0.5045682E-04 ( -37.92%) displ. norm : 0.0825745 α lambda -0.3389260E-04 maximum displ.: 0.0528620 α in ANC's #3, #1, #14, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -165.1121127 -0.165112E+03 0.125E-02 0.76 0.0 T 2 -165.1121124 0.323876E-06 0.137E-02 0.76 1.0 T 3 -165.1121131 -0.720842E-06 0.688E-03 0.76 1.5 T 4 -165.1121131 0.779280E-07 0.381E-03 0.76 2.6 T 5 -165.1121132 -0.167492E-06 0.944E-04 0.76 10.7 T 6 -165.1121132 -0.115490E-07 0.456E-04 0.76 22.2 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.045 sec * total energy : -162.9771059 Eh change -0.3089518E-04 Eh gradient norm : 0.0034578 Eh/α predicted -0.1706281E-04 ( -44.77%) displ. norm : 0.1899156 α lambda -0.8264690E-04 maximum displ.: 0.1178397 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -165.1111960 -0.165111E+03 0.281E-02 0.75 0.0 T 2 -165.1111947 0.130967E-05 0.302E-02 0.75 1.0 T 3 -165.1111977 -0.298256E-05 0.159E-02 0.75 1.0 T 4 -165.1111975 0.136863E-06 0.661E-03 0.75 1.5 T 5 -165.1111982 -0.632358E-06 0.160E-03 0.75 6.3 T 6 -165.1111982 -0.261642E-07 0.778E-04 0.75 13.0 T 7 -165.1111982 -0.997355E-08 0.480E-04 0.75 21.0 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.044 sec * total energy : -162.9771725 Eh change -0.6651874E-04 Eh gradient norm : 0.0017995 Eh/α predicted -0.4288240E-04 ( -35.53%) displ. norm : 0.3616620 α lambda -0.7132883E-04 maximum displ.: 0.2280683 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -165.1101008 -0.165110E+03 0.525E-02 0.75 0.0 T 2 -165.1100971 0.375916E-05 0.546E-02 0.75 1.0 T 3 -165.1101058 -0.870737E-05 0.305E-02 0.75 1.0 T 4 -165.1101053 0.525749E-06 0.103E-02 0.75 1.0 T 5 -165.1101076 -0.235605E-05 0.309E-03 0.75 3.3 T 6 -165.1101077 -0.632741E-07 0.138E-03 0.75 7.3 T 7 -165.1101077 -0.406545E-07 0.847E-04 0.75 11.9 T 8 -165.1101077 -0.180731E-08 0.388E-04 0.75 26.1 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.046 sec * total energy : -162.9772463 Eh change -0.7383741E-04 Eh gradient norm : 0.0030575 Eh/α predicted -0.3774212E-04 ( -48.88%) displ. norm : 0.1452550 α lambda -0.3906998E-04 maximum displ.: 0.0949650 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -165.1104508 -0.165110E+03 0.212E-02 0.75 0.0 T 2 -165.1104504 0.364247E-06 0.196E-02 0.75 1.0 T 3 -165.1104512 -0.822238E-06 0.132E-02 0.75 1.0 T 4 -165.1104511 0.642244E-07 0.282E-03 0.75 3.6 T 5 -165.1104516 -0.406376E-06 0.978E-04 0.75 10.3 T 6 -165.1104516 -0.789885E-08 0.443E-04 0.75 22.8 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.044 sec * total energy : -162.9772829 Eh change -0.3664712E-04 Eh gradient norm : 0.0028110 Eh/α predicted -0.1996354E-04 ( -45.52%) displ. norm : 0.2232383 α lambda -0.7739016E-04 maximum displ.: 0.1452315 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -165.1114446 -0.165111E+03 0.340E-02 0.75 0.0 T 2 -165.1114439 0.628855E-06 0.286E-02 0.75 1.0 T 3 -165.1114457 -0.171713E-05 0.220E-02 0.75 1.0 T 4 -165.1114455 0.155809E-06 0.416E-03 0.75 2.4 T 5 -165.1114467 -0.124149E-05 0.144E-03 0.75 7.0 T 6 -165.1114468 -0.392690E-07 0.820E-04 0.75 12.3 T 7 -165.1114468 -0.624931E-08 0.417E-04 0.75 24.2 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.044 sec * total energy : -162.9773518 Eh change -0.6887500E-04 Eh gradient norm : 0.0017815 Eh/α predicted -0.4062520E-04 ( -41.02%) displ. norm : 0.5314246 α lambda -0.1082012E-03 maximum displ.: 0.3447361 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -165.1120502 -0.165112E+03 0.813E-02 0.76 0.0 T 2 -165.1120477 0.251977E-05 0.652E-02 0.75 1.0 T 3 -165.1120547 -0.705067E-05 0.548E-02 0.75 1.0 T 4 -165.1120559 -0.112646E-05 0.123E-02 0.75 1.0 T 5 -165.1120628 -0.697984E-05 0.441E-03 0.75 2.3 T 6 -165.1120631 -0.226637E-06 0.194E-03 0.75 5.2 T 7 -165.1120631 -0.459654E-07 0.101E-03 0.75 10.0 T 8 -165.1120631 -0.168563E-07 0.615E-04 0.75 16.4 T 9 -165.1120631 -0.854990E-08 0.350E-04 0.75 28.8 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.044 sec * total energy : -162.9774731 Eh change -0.1213104E-03 Eh gradient norm : 0.0026891 Eh/α predicted -0.6089257E-04 ( -49.80%) displ. norm : 0.2727171 α lambda -0.6123653E-04 maximum displ.: 0.1788649 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -165.1121010 -0.165112E+03 0.405E-02 0.76 0.0 T 2 -165.1121006 0.418732E-06 0.330E-02 0.75 1.0 T 3 -165.1121023 -0.170052E-05 0.272E-02 0.75 1.0 T 4 -165.1121025 -0.190805E-06 0.678E-03 0.75 1.5 T 5 -165.1121040 -0.156910E-05 0.265E-03 0.75 3.8 T 6 -165.1121041 -0.657077E-07 0.817E-04 0.75 12.4 T 7 -165.1121041 -0.940139E-08 0.500E-04 0.75 20.2 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.045 sec * total energy : -162.9775285 Eh change -0.5532600E-04 Eh gradient norm : 0.0026616 Eh/α predicted -0.3289736E-04 ( -40.54%) displ. norm : 0.3072273 α lambda -0.7473434E-04 maximum displ.: 0.2012888 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -165.1122326 -0.165112E+03 0.438E-02 0.76 0.0 T 2 -165.1122330 -0.429990E-06 0.323E-02 0.75 1.0 T 3 -165.1122327 0.323016E-06 0.329E-02 0.76 1.0 T 4 -165.1122343 -0.162538E-05 0.806E-03 0.76 1.3 T 5 -165.1122361 -0.178366E-05 0.325E-03 0.75 3.1 T 6 -165.1122362 -0.922786E-07 0.815E-04 0.75 12.4 T 7 -165.1122362 -0.943069E-08 0.490E-04 0.75 20.6 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.044 sec * total energy : -162.9775950 Eh change -0.6658518E-04 Eh gradient norm : 0.0019679 Eh/α predicted -0.4089617E-04 ( -38.58%) displ. norm : 0.5233269 α lambda -0.8086985E-04 maximum displ.: 0.3442460 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -165.1118311 -0.165112E+03 0.722E-02 0.76 0.0 T 2 -165.1118327 -0.154786E-05 0.532E-02 0.75 1.0 T 3 -165.1118317 0.946475E-06 0.535E-02 0.76 1.0 T 4 -165.1118362 -0.450076E-05 0.133E-02 0.76 1.0 T 5 -165.1118400 -0.380760E-05 0.535E-03 0.76 1.9 T 6 -165.1118403 -0.230102E-06 0.131E-03 0.76 7.7 T 7 -165.1118403 -0.292112E-07 0.784E-04 0.76 12.9 T 8 -165.1118403 -0.899442E-08 0.674E-04 0.76 15.0 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.044 sec * total energy : -162.9776885 Eh change -0.9345773E-04 Eh gradient norm : 0.0013338 Eh/α predicted -0.4535680E-04 ( -51.47%) displ. norm : 0.3391256 α lambda -0.4335132E-04 maximum displ.: 0.2265147 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -165.1122772 -0.165112E+03 0.426E-02 0.76 0.0 T 2 -165.1122783 -0.112081E-05 0.264E-02 0.75 1.0 T 3 -165.1122717 0.660954E-05 0.336E-02 0.76 1.0 T 4 -165.1122787 -0.695302E-05 0.700E-03 0.76 1.4 T 5 -165.1122797 -0.101250E-05 0.239E-03 0.76 4.2 T 6 -165.1122797 -0.462765E-07 0.833E-04 0.75 12.1 T 7 -165.1122797 -0.876622E-08 0.547E-04 0.75 18.5 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.044 sec * total energy : -162.9777403 Eh change -0.5178707E-04 Eh gradient norm : 0.0015115 Eh/α predicted -0.2278743E-04 ( -56.00%) displ. norm : 0.2369827 α lambda -0.3533456E-04 maximum displ.: 0.1561315 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -165.1131673 -0.165113E+03 0.299E-02 0.75 0.0 T 2 -165.1131674 -0.122441E-06 0.208E-02 0.75 1.0 T 3 -165.1131666 0.860517E-06 0.220E-02 0.75 1.0 T 4 -165.1131682 -0.165297E-05 0.416E-03 0.75 2.4 T 5 -165.1131686 -0.401428E-06 0.172E-03 0.75 5.9 T 6 -165.1131686 -0.192654E-07 0.646E-04 0.75 15.6 T 7 -165.1131686 -0.462492E-08 0.423E-04 0.75 23.9 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.044 sec * total energy : -162.9777819 Eh change -0.4164156E-04 Eh gradient norm : 0.0014764 Eh/α predicted -0.1810923E-04 ( -56.51%) displ. norm : 0.2697904 α lambda -0.4260273E-04 maximum displ.: 0.1677688 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -165.1133572 -0.165113E+03 0.409E-02 0.75 0.0 T 2 -165.1133557 0.144263E-05 0.406E-02 0.75 1.0 T 3 -165.1133587 -0.298840E-05 0.229E-02 0.75 1.0 T 4 -165.1133588 -0.110739E-06 0.655E-03 0.75 1.5 T 5 -165.1133595 -0.633182E-06 0.189E-03 0.75 5.3 T 6 -165.1133595 -0.362828E-07 0.961E-04 0.75 10.5 T 7 -165.1133595 -0.625909E-08 0.475E-04 0.75 21.3 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.045 sec * total energy : -162.9778262 Eh change -0.4428581E-04 Eh gradient norm : 0.0014602 Eh/α predicted -0.2199369E-04 ( -50.34%) displ. norm : 0.2051771 α lambda -0.2687291E-04 maximum displ.: 0.1186830 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -165.1128752 -0.165113E+03 0.318E-02 0.75 0.0 T 2 -165.1128755 -0.271324E-06 0.209E-02 0.75 1.0 T 3 -165.1128717 0.382390E-05 0.281E-02 0.75 1.0 T 4 -165.1128760 -0.435581E-05 0.507E-03 0.75 2.0 T 5 -165.1128768 -0.754975E-06 0.218E-03 0.75 4.6 T 6 -165.1128768 -0.426908E-07 0.785E-04 0.75 12.9 T 7 -165.1128768 -0.583489E-08 0.480E-04 0.75 21.1 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.044 sec * total energy : -162.9778531 Eh change -0.2684334E-04 Eh gradient norm : 0.0011669 Eh/α predicted -0.1368814E-04 ( -49.01%) displ. norm : 0.1303571 α lambda -0.1542708E-04 maximum displ.: 0.0602095 α in ANC's #3, #2, #15, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -165.1130177 -0.165113E+03 0.243E-02 0.74 0.0 T 2 -165.1130177 -0.645871E-07 0.187E-02 0.75 1.0 T 3 -165.1130178 -0.735194E-07 0.173E-02 0.75 1.0 T 4 -165.1130183 -0.468812E-06 0.259E-03 0.74 3.9 T 5 -165.1130185 -0.237200E-06 0.162E-03 0.75 6.2 T 6 -165.1130186 -0.262424E-07 0.479E-04 0.75 21.1 T 7 -165.1130186 -0.159389E-08 0.316E-04 0.75 32.0 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.044 sec * total energy : -162.9778704 Eh change -0.1733132E-04 Eh gradient norm : 0.0009421 Eh/α predicted -0.7774815E-05 ( -55.14%) displ. norm : 0.1326577 α lambda -0.1570382E-04 maximum displ.: 0.0633286 α in ANC's #2, #15, #11, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -165.1127607 -0.165113E+03 0.253E-02 0.74 0.0 T 2 -165.1127609 -0.290434E-06 0.159E-02 0.75 1.0 T 3 -165.1127562 0.474974E-05 0.204E-02 0.74 1.0 T 4 -165.1127614 -0.523534E-05 0.534E-03 0.74 1.9 T 5 -165.1127620 -0.582011E-06 0.166E-03 0.75 6.1 T 6 -165.1127620 -0.240477E-07 0.721E-04 0.75 14.0 T 7 -165.1127620 -0.506788E-08 0.427E-04 0.75 23.7 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.044 sec * total energy : -162.9778854 Eh change -0.1498883E-04 Eh gradient norm : 0.0008329 Eh/α predicted -0.7913720E-05 ( -47.20%) displ. norm : 0.0778754 α lambda -0.8047582E-05 maximum displ.: 0.0386166 α in ANC's #2, #11, #15, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -165.1127025 -0.165113E+03 0.136E-02 0.75 0.0 T 2 -165.1127024 0.149088E-06 0.110E-02 0.75 1.0 T 3 -165.1127027 -0.289906E-06 0.103E-02 0.75 1.0 T 4 -165.1127028 -0.123973E-06 0.358E-03 0.75 2.8 T 5 -165.1127032 -0.394417E-06 0.110E-03 0.75 9.2 T 6 -165.1127032 -0.124341E-07 0.350E-04 0.75 28.9 T 7 -165.1127032 -0.233285E-09 0.291E-04 0.75 34.8 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.045 sec * total energy : -162.9778924 Eh change -0.7055121E-05 Eh gradient norm : 0.0007344 Eh/α predicted -0.4037633E-05 ( -42.77%) displ. norm : 0.0486352 α lambda -0.4798957E-05 maximum displ.: 0.0243752 α in ANC's #2, #1, #11, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -165.1128952 -0.165113E+03 0.803E-03 0.75 0.0 T 2 -165.1128949 0.286869E-06 0.122E-02 0.75 1.0 T 3 -165.1128956 -0.647451E-06 0.321E-03 0.75 3.1 T 4 -165.1128954 0.138584E-06 0.226E-03 0.75 4.5 T 5 -165.1128956 -0.156082E-06 0.775E-04 0.75 13.0 T 6 -165.1128956 -0.732064E-08 0.229E-04 0.75 44.1 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.045 sec * total energy : -162.9778977 Eh change -0.5261617E-05 Eh gradient norm : 0.0005024 Eh/α predicted -0.2405299E-05 ( -54.29%) displ. norm : 0.0578132 α lambda -0.5055177E-05 maximum displ.: 0.0303383 α in ANC's #2, #1, #10, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -165.1128530 -0.165113E+03 0.944E-03 0.75 0.0 T 2 -165.1128527 0.310050E-06 0.136E-02 0.75 1.0 T 3 -165.1128534 -0.762010E-06 0.407E-03 0.75 2.5 T 4 -165.1128532 0.185877E-06 0.265E-03 0.75 3.8 T 5 -165.1128534 -0.209106E-06 0.876E-04 0.75 11.5 T 6 -165.1128535 -0.707513E-08 0.281E-04 0.75 35.9 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.045 sec * total energy : -162.9779028 Eh change -0.5069058E-05 Eh gradient norm : 0.0005649 Eh/α predicted -0.2532189E-05 ( -50.05%) displ. norm : 0.0484469 α lambda -0.3246434E-05 maximum displ.: 0.0297015 α in ANC's #2, #10, #1, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -165.1127709 -0.165113E+03 0.787E-03 0.75 0.0 T 2 -165.1127708 0.114534E-06 0.952E-03 0.75 1.1 T 3 -165.1127710 -0.270785E-06 0.383E-03 0.75 2.6 T 4 -165.1127710 0.397134E-07 0.162E-03 0.75 6.2 T 5 -165.1127710 -0.552791E-07 0.674E-04 0.75 15.0 T 6 -165.1127710 -0.434008E-08 0.183E-04 0.75 55.3 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.045 sec * total energy : -162.9779060 Eh change -0.3273999E-05 Eh gradient norm : 0.0005207 Eh/α predicted -0.1628616E-05 ( -50.26%) displ. norm : 0.0437850 α lambda -0.2443618E-05 maximum displ.: 0.0294073 α in ANC's #2, #3, #1, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 42 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0390184 Eh -24.4844 kcal/mol total RMSD : 0.8700026 a0 0.4604 Å total power (kW/mol): -2.4391169 (step) -17.2639 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 5.934 sec optimizer setup ... 0 min, 0.001 sec ( 0.011%) model hessian ... 0 min, 0.205 sec ( 3.458%) ANC generation ... 0 min, 0.014 sec ( 0.236%) coordinate transformation ... 0 min, 0.003 sec ( 0.059%) single point calculation ... 0 min, 5.636 sec ( 94.982%) optimization log ... 0 min, 0.017 sec ( 0.293%) hessian update ... 0 min, 0.003 sec ( 0.044%) rational function ... 0 min, 0.008 sec ( 0.140%) ================ final structure: ================ 98 xtb: 6.5.1 (b24c23e) N -2.28997654400422 3.46171369715853 6.75066913806961 Mo -1.91193843027369 2.26004362106413 5.33987896932960 N -2.71785984211532 0.69809828115304 6.16579741678061 C -1.94799531129773 0.03221585296793 7.20459245004708 C -1.10310374596504 1.07459154826122 7.92083352175691 N -0.41783734893584 1.89755622439794 6.89459710975286 C -0.03708674886018 3.19766566945149 7.48988851191598 C -1.32190320792590 4.02301738617707 7.66774729547190 C 0.79393601576340 1.17433186360078 6.42439165284228 C 0.78732196492204 1.19709338643450 4.89067599960045 N -0.60180244470414 1.12606274260431 4.51473200931449 H -1.11973625664847 5.08116513092021 7.45185585284205 H -1.69675759845160 3.96808037593790 8.70058022003094 H 0.64270739859775 3.70142534586124 6.79680880201375 H 0.47314225186072 3.04395964029010 8.44784035770211 H 1.36899857472599 0.35898027968608 4.49726242098437 H 1.24214679196496 2.13112025093264 4.52410807324013 H 0.74538767307255 0.13556117257751 6.75709746718892 H 1.70068324919941 1.62690228522343 6.83149301984584 H -2.58868685938498 -0.47423972841247 7.93391426768881 H -1.31120080315910 -0.73709669842411 6.73510275488858 H -1.76378135697650 1.70940986732652 8.51682320467702 H -0.37274835617510 0.60942606039308 8.59116126905782 C -3.65719372311097 3.80375186573865 7.04032945778128 C -4.05060121677025 5.25659252464825 6.68918924503858 O -4.64581013052091 5.34599117118384 5.39106587900788 C -3.87954559840834 5.64677835810829 4.36268838689116 O -2.68890225364845 5.86963788158429 4.42863520142998 C -4.66649995132368 5.73876739172958 3.08954465253074 N -5.79546759138567 6.40762986231962 3.16071495896832 C -6.52131912428333 6.50571449447078 2.03965625453111 N -6.23300441574756 6.00106015804335 0.87788206752348 C -5.07587824726026 5.31567688505003 0.76728947756563 C -4.72428132819114 4.74821849552052 -0.47424066679139 C -3.54243101912607 4.07264107030989 -0.60094661208910 C -2.67137032720435 3.93450943182894 0.49328646795979 C -2.99251792000083 4.45420978686721 1.71890567056376 C -4.20011746224272 5.16334293106495 1.88187961811935 C -0.97198161324382 0.18983462582824 3.47569876969827 C -1.49877297836290 0.87751279905070 2.19531132500428 O -2.92832561543191 0.94024835118254 2.06352039516716 C -3.60406088558417 1.72156227307905 2.91727881724368 O -3.00752056012940 2.09964294874625 3.98591563223518 C -4.92929699148640 2.16874543176786 2.67777179433415 N -5.37035691358206 2.97812332964922 3.66720055725581 C -6.56154553038342 3.53295198964604 3.50969185860797 N -7.40095391554788 3.35799920854772 2.52288730992917 C -7.01369112232374 2.52698523565253 1.52552879355801 C -7.89024066545519 2.30814533947141 0.44746235397115 C -7.51694299553008 1.48694396943779 -0.58412694508518 C -6.26527245617201 0.85873069869510 -0.57471933506922 C -5.38903551436391 1.05152345432262 0.46568597335997 C -5.74109450449295 1.88626574788982 1.53449464115651 C -3.80867656798702 -0.14688440593442 5.73896630737533 C -5.00551465731080 -0.18218430480949 6.70903855473544 O -5.80173089361070 1.00245074420960 6.65921831344307 C -6.69630667237030 1.09525040622140 5.68616917303458 O -6.78808224886892 0.29623685906257 4.77806641887355 C -7.59762821604263 2.26871950192952 5.89453637163378 N -7.13693314105704 3.19475976534326 6.71030831830722 C -7.89692929518735 4.27564153190882 6.90435754576297 N -9.05351909665136 4.52381283542203 6.36218736918883 C -9.57379744067358 3.58430839929986 5.54892003371722 C -10.83776223547347 3.80492936181064 4.96507073613978 C -11.38577180598894 2.85205675626001 4.15318706711447 C -10.70339502985852 1.64940811124083 3.89729506109784 C -9.47403782120371 1.40543034264940 4.44518782385155 C -8.87047024024507 2.36957006355213 5.27670029768692 H -3.86096719479807 3.65584603698106 8.11215493376168 H -4.33065800453826 3.14510724841871 6.47257353878500 H -3.18063998686757 5.92012973126944 6.72979829454114 H -4.82613843582872 5.60857724141141 7.37036051104169 H -7.44375756028079 7.06502802507401 2.12569431277290 H -5.40782600698851 4.87411918250033 -1.29829754119417 H -3.26611280408407 3.64243733178720 -1.55107255537051 H -1.73690251782318 3.41530650961001 0.34746064683859 H -2.32862036592955 4.35965838160732 2.56846659053173 H -1.75256741164192 -0.49562252346223 3.83895273404841 H -0.10113085655452 -0.41055878310105 3.19377089044867 H -1.20559623455052 0.30800744440746 1.31145559921033 H -1.08616343721512 1.89323055687951 2.13577771807168 H -6.85717062627366 4.23526108396798 4.27690718251203 H -8.84488549553397 2.80944629877754 0.46684826849814 H -8.19003288319787 1.32080457460020 -1.41150751855894 H -5.99044250320807 0.21338218446904 -1.39478245266449 H -4.43052579620825 0.56060133649890 0.47324542640379 H -4.19740987905642 0.19151526736430 4.77189325168396 H -3.46534228348029 -1.18753134398712 5.63021094897163 H -5.63681974032751 -1.03956859609885 6.45229800929906 H -4.68577827976906 -0.24681499345355 7.74964451570263 H -7.49960690238594 5.02146489663670 7.58091535113312 H -11.34317410325243 4.73106221025222 5.18835643421545 H -12.35449007835550 3.01360658404497 3.70511831608132 H -11.16046335202304 0.91020399506796 3.25720351962551 H -8.95263951542931 0.48349165446075 4.24239742017627 N -0.86194070128884 3.70340200250014 4.57930520465944 H -0.97133237761582 4.68606186641419 4.82253679944449 H -0.17752679690498 3.70002265993624 3.82317247189626 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.8914 N1-C8=1.4468 N1-C24=1.4388 Mo2-N1=1.8914 Mo2-N3=1.9420 Mo2-N6=2.1865 Mo2-N11=1.9192 Mo2-O43=1.7491 Mo2-N96=1.9402 N3-Mo2=1.9420 N3-C4=1.4544 N3-C54=1.4443 C4-N3=1.4544 C4-C5=1.5210 C4-H20=1.0949 C4-H21=1.1035 C5-C4=1.5210 C5-N6=1.4832 C5-H22=1.0930 C5-H23=1.0951 N6-Mo2=2.1865 N6-C5=1.4832 N6-C7=1.4797 N6-C9=1.4875 C7-N6=1.4797 C7-C8=1.5374 C7-H14=1.0937 C7-H15=1.0962 C8-N1=1.4468 C8-C7=1.5374 C8-H12=1.0987 C8-H13=1.1001 C9-N6=1.4875 C9-C10=1.5339 C9-H18=1.0918 C9-H19=1.0921 C10-C9=1.5339 C10-N11=1.4408 C10-H16=1.0934 C10-H17=1.1017 N11-Mo2=1.9192 N11-C10=1.4408 N11-C39=1.4468 H12-C8=1.0987 H13-C8=1.1001 H14-C7=1.0937 H15-C7=1.0962 H16-C10=1.0934 H17-C10=1.1017 H18-C9=1.0918 H19-C9=1.0921 H20-C4=1.0949 H21-C4=1.1035 H22-C5=1.0930 H23-C5=1.0951 C24-N1=1.4388 C24-C25=1.5456 C24-H69=1.1010 C24-H70=1.0999 C25-C24=1.5456 C25-O26=1.4309 C25-H71=1.0949 C25-H72=1.0906 O26-C25=1.4309 O26-C27=1.3173 C27-O26=1.3173 C27-O28=1.2131 C27-C29=1.4996 O28-C27=1.2131 C29-C27=1.4996 C29-N30=1.3142 C29-C38=1.4167 N30-C29=1.3142 N30-C31=1.3391 C31-N30=1.3391 C31-N32=1.2990 C31-H73=1.0822 N32-C31=1.2990 N32-C33=1.3494 C33-N32=1.3494 C33-C34=1.4096 C33-C38=1.4256 C34-C33=1.4096 C34-C35=1.3672 C34-H74=1.0780 C35-C34=1.3672 C35-C36=1.4054 C35-H75=1.0790 C36-C35=1.4054 C36-C37=1.3694 C36-H76=1.0789 C37-C36=1.3694 C37-C38=1.4099 C37-H77=1.0823 C38-C29=1.4167 C38-C33=1.4256 C38-C37=1.4099 C39-N11=1.4468 C39-C40=1.5459 C39-H78=1.1005 C39-H79=1.0947 C40-C39=1.5459 C40-O41=1.4370 C40-H80=1.0916 C40-H81=1.0979 O41-C40=1.4370 O41-C42=1.3401 C42-O41=1.3401 C42-O43=1.2809 C42-C44=1.4190 O43-Mo2=1.7491 O43-C42=1.2809 C44-C42=1.4190 C44-N45=1.3523 C44-C53=1.4303 N45-C44=1.3523 N45-C46=1.3235 C46-N45=1.3235 C46-N47=1.3073 C46-H82=1.0813 N47-C46=1.3073 N47-C48=1.3547 C48-N47=1.3547 C48-C49=1.4066 C48-C53=1.4248 C49-C48=1.4066 C49-C50=1.3704 C49-H83=1.0784 C50-C49=1.3704 C50-C51=1.4005 C50-H84=1.0794 C51-C50=1.4005 C51-C52=1.3738 C51-H85=1.0791 C52-C51=1.3738 C52-C53=1.4011 C52-H86=1.0769 C53-C44=1.4303 C53-C48=1.4248 C53-C52=1.4011 C54-N3=1.4443 C54-C55=1.5410 C54-H87=1.0958 C54-H88=1.1012 C55-C54=1.5410 C55-O56=1.4282 C55-H89=1.0952 C55-H90=1.0905 O56-C55=1.4282 O56-C57=1.3250 C57-O56=1.3250 C57-O58=1.2131 C57-C59=1.4943 O58-C57=1.2131 C59-C57=1.4943 C59-N60=1.3173 C59-C68=1.4185 N60-C59=1.3173 N60-C61=1.3355 C61-N60=1.3355 C61-N62=1.3012 C61-H91=1.0825 N62-C61=1.3012 N62-C63=1.3471 C63-N62=1.3471 C63-C64=1.4097 C63-C68=1.4298 C64-C63=1.4097 C64-C65=1.3665 C64-H92=1.0784 C65-C64=1.3665 C65-C66=1.4062 C65-H93=1.0795 C66-C65=1.4062 C66-C67=1.3679 C66-H94=1.0794 C67-C66=1.3679 C67-C68=1.4090 C67-H95=1.0784 C68-C59=1.4185 C68-C63=1.4298 C68-C67=1.4090 H69-C24=1.1010 H70-C24=1.0999 H71-C25=1.0949 H72-C25=1.0906 H73-C31=1.0822 H74-C34=1.0780 H75-C35=1.0790 H76-C36=1.0789 H77-C37=1.0823 H78-C39=1.1005 H79-C39=1.0947 H80-C40=1.0916 H81-C40=1.0979 H82-C46=1.0813 H83-C49=1.0784 H84-C50=1.0794 H85-C51=1.0791 H86-C52=1.0769 H87-C54=1.0958 H88-C54=1.1012 H89-C55=1.0952 H90-C55=1.0905 H91-C61=1.0825 H92-C64=1.0784 H93-C65=1.0795 H94-C66=1.0794 H95-C67=1.0784 N96-Mo2=1.9402 N96-H97=1.0182 N96-H98=1.0199 H97-N96=1.0182 H98-N96=1.0199 C H Rav=1.0898 sigma=0.0087 Rmin=1.0769 Rmax=1.1035 39 C C Rav=1.4352 sigma=0.0593 Rmin=1.3665 Rmax=1.5459 30 N H Rav=1.0190 sigma=0.0008 Rmin=1.0182 Rmax=1.0199 2 N C Rav=1.3840 sigma=0.0670 Rmin=1.2990 Rmax=1.4875 21 O C Rav=1.3317 sigma=0.0825 Rmin=1.2131 Rmax=1.4370 9 Mo N Rav=1.9758 sigma=0.1069 Rmin=1.8914 Rmax=2.1865 5 Mo O Rav=1.7491 sigma=0.0000 Rmin=1.7491 Rmax=1.7491 1 selected bond angles (degree) -------------------- C8-N1-Mo2=125.84 C24-N1-Mo2=119.42 C24-N1-C8=114.58 N3-Mo2-N1= 96.36 N6-Mo2-N1= 73.23 N6-Mo2-N3= 81.25 N11-Mo2-N1=146.36 N11-Mo2-N3= 89.48 N11-Mo2-N6= 75.01 O43-Mo2-N1=120.70 O43-Mo2-N3= 89.74 O43-Mo2-N6=164.42 O43-Mo2-N11= 92.33 N96-Mo2-N1= 85.87 N96-Mo2-N3=171.75 N96-Mo2-N6= 91.85 N96-Mo2-N11= 84.35 N96-Mo2-O43= 95.96 C4-N3-Mo2=116.89 C54-N3-Mo2=131.17 C54-N3-C4=110.06 C5-C4-N3=108.46 H20-C4-N3=112.20 H20-C4-C5=109.17 H21-C4-N3=108.71 H21-C4-C5=110.95 H21-C4-H20=107.37 N6-C5-C4=108.12 H22-C5-C4=108.60 H22-C5-N6=109.53 H23-C5-C4=111.57 H23-C5-N6=110.55 H23-C5-H22=108.43 C5-N6-Mo2=105.56 C7-N6-Mo2=108.43 C7-N6-C5=109.15 C9-N6-Mo2=114.36 C9-N6-C5=108.98 C9-N6-C7=110.17 C8-C7-N6=107.65 H14-C7-N6=108.04 H14-C7-C8=110.21 H15-C7-N6=110.37 H15-C7-C8=111.29 H15-C7-H14=109.21 C7-C8-N1=106.12 H12-C8-N1=111.85 H12-C8-C7=109.91 H13-C8-N1=110.35 H13-C8-C7=111.50 H13-C8-H12=107.17 C10-C9-N6=107.78 H18-C9-N6=109.27 H18-C9-C10=108.58 H19-C9-N6=110.92 H19-C9-C10=111.72 H19-C9-H18=108.52 N11-C10-C9=105.33 H16-C10-C9=110.25 H16-C10-N11=112.41 H17-C10-C9=110.09 H17-C10-N11=110.67 H17-C10-H16=108.09 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=108.47 N3-Mo2-N1-C24=293.36 N6-Mo2-N1-C8= 29.63 N6-Mo2-N1-C24=214.51 N11-Mo2-N1-C8= 9.78 N11-Mo2-N1-C24=194.66 O43-Mo2-N1-C8=201.97 O43-Mo2-N1-C24= 26.85 N96-Mo2-N1-C8=296.44 N96-Mo2-N1-C24=121.33 C4-N3-Mo2-N1=282.13 C4-N3-Mo2-N6=354.02 C4-N3-Mo2-N11= 68.92 C4-N3-Mo2-O43=161.25 C4-N3-Mo2-N96= 27.43 C54-N3-Mo2-N1=119.48 C54-N3-Mo2-N6=191.37 C54-N3-Mo2-N11=266.28 C54-N3-Mo2-O43=358.61 C54-N3-Mo2-N96=224.78 C5-C4-N3-Mo2= 31.06 C5-C4-N3-C54=197.23 H20-C4-N3-Mo2=151.73 H20-C4-N3-C54=317.90 H21-C4-N3-Mo2=270.33 H21-C4-N3-C54= 76.49 N6-C5-C4-N3=311.91 N6-C5-C4-H20=189.38 N6-C5-C4-H21= 71.24 H22-C5-C4-N3= 70.68 H22-C5-C4-H20=308.15 H22-C5-C4-H21=190.01 H23-C5-C4-N3=190.13 H23-C5-C4-H20= 67.60 H23-C5-C4-H21=309.47 C5-N6-Mo2-N1= 78.84 C5-N6-Mo2-N3=339.43 C5-N6-Mo2-N11=247.61 C5-N6-Mo2-O43=284.10 C5-N6-Mo2-N96=163.96 C7-N6-Mo2-N1=321.98 C7-N6-Mo2-N3=222.57 C7-N6-Mo2-N11=130.76 C7-N6-Mo2-O43=167.25 C7-N6-Mo2-N96= 47.11 C9-N6-Mo2-N1=198.63 C9-N6-Mo2-N3= 99.22 C9-N6-Mo2-N11= 7.40 C9-N6-Mo2-O43= 43.89 C9-N6-Mo2-N96=283.75 Mo2-N6-C5-C4= 41.64 Mo2-N6-C5-H22=283.46 Mo2-N6-C5-H23=164.04 C7-N6-C5-C4=158.01 C7-N6-C5-H22= 39.83 C7-N6-C5-H23=280.41 C9-N6-C5-C4=278.36 C9-N6-C5-H22=160.18 C9-N6-C5-H23= 40.77 C8-C7-N6-Mo2= 41.83 C8-C7-N6-C5=287.30 C8-C7-N6-C9=167.67 H14-C7-N6-Mo2=282.82 H14-C7-N6-C5=168.30 H14-C7-N6-C9= 48.67 H15-C7-N6-Mo2=163.47 H15-C7-N6-C5= 48.95 H15-C7-N6-C9=289.32 C7-C8-N1-Mo2=346.40 C7-C8-N1-C24=161.72 H12-C8-N1-Mo2=106.25 H12-C8-N1-C24=281.58 H13-C8-N1-Mo2=225.47 H13-C8-N1-C24= 40.79 N1-C8-C7-N6=338.57 N1-C8-C7-H14= 96.18 N1-C8-C7-H15=217.50 H12-C8-C7-N6=217.46 H12-C8-C7-H14=335.07 H12-C8-C7-H15= 96.39 H13-C8-C7-N6= 98.76 H13-C8-C7-H14=216.37 H13-C8-C7-H15=337.69 C10-C9-N6-Mo2= 13.82 C10-C9-N6-C5=131.67 C10-C9-N6-C7=251.40 H18-C9-N6-Mo2=256.01 H18-C9-N6-C5= 13.86 H18-C9-N6-C7=133.59 H19-C9-N6-Mo2=136.42 H19-C9-N6-C5=254.27 H19-C9-N6-C7= 14.00 N11-C10-C9-N6=325.81 N11-C10-C9-H18= 84.07 N11-C10-C9-H19=203.71 H16-C10-C9-N6=204.32 H16-C10-C9-H18=322.57 H16-C10-C9-H19= 82.22 H17-C10-C9-N6= 85.15 H17-C10-C9-H18=203.41 H17-C10-C9-H19=323.05 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 275 : : # atomic orbitals 274 : : # shells 156 : : # electrons 293 : : 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 -165.1127710 -0.165113E+03 0.163E-04 0.75 0.0 T 2 -165.1127710 0.351122E-09 0.254E-04 0.75 39.7 T 3 -165.1127710 -0.620020E-09 0.543E-05 0.75 186.1 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8077914 -21.9811 ... ... ... ... 141 2.0000 -0.4239920 -11.5374 142 2.0000 -0.4021281 -10.9425 143 2.0000 -0.3988181 -10.8524 144 2.0000 -0.3960765 -10.7778 145 2.0000 -0.3932985 -10.7022 146 2.0000 -0.3866399 -10.5210 147 1.0000 -0.3675374 -10.0012 (HOMO) 148 0.0000 -0.3399722 -9.2511 (LUMO) 149 -0.3363547 -9.1527 150 -0.3096657 -8.4264 151 -0.2905304 -7.9057 152 -0.2895547 -7.8792 ... ... ... 274 1.8593236 50.5948 ------------------------------------------------------------- HL-Gap 0.0275651 Eh 0.7501 eV Fermi-level -0.3654267 Eh -9.9438 eV SCC (total) 0 d, 0 h, 0 min, 0.090 sec SCC setup ... 0 min, 0.002 sec ( 2.214%) Dispersion ... 0 min, 0.002 sec ( 1.869%) classical contributions ... 0 min, 0.000 sec ( 0.205%) integral evaluation ... 0 min, 0.010 sec ( 11.567%) iterations ... 0 min, 0.030 sec ( 33.455%) molecular gradient ... 0 min, 0.045 sec ( 49.378%) printout ... 0 min, 0.001 sec ( 1.286%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -162.977906040018 Eh :: :: total w/o Gsasa/hb -162.937939377667 Eh :: :: gradient norm 0.000520737623 Eh/a0 :: :: HOMO-LUMO gap 0.750084787514 eV :: ::.................................................:: :: SCC energy -165.112771042631 Eh :: :: -> isotropic ES 0.330584027394 Eh :: :: -> anisotropic ES -0.014400354352 Eh :: :: -> anisotropic XC 0.089562753180 Eh :: :: -> dispersion -0.168337150674 Eh :: :: -> Gsolv -0.116135089403 Eh :: :: -> Gelec -0.076168427051 Eh :: :: -> Gsasa -0.044490542223 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.123159883363 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00052 estimated CPU time 31.96 min estimated wall time 4.00 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 14.97 20.13 23.68 25.72 28.54 33.28 eigval : 36.15 44.52 46.26 53.78 57.71 61.89 eigval : 65.21 75.40 77.41 78.85 90.49 97.23 eigval : 107.27 108.91 117.36 126.69 134.50 142.79 eigval : 154.53 162.83 166.37 171.03 178.65 181.93 eigval : 194.89 195.65 201.53 210.82 223.29 234.07 eigval : 243.02 248.22 251.20 254.92 257.88 262.36 eigval : 271.44 288.97 294.39 295.33 307.25 317.99 eigval : 328.70 336.76 346.84 359.02 362.58 367.84 eigval : 370.83 377.99 382.27 399.08 414.73 416.97 eigval : 420.77 421.73 424.29 434.05 438.47 444.98 eigval : 448.92 450.93 468.05 470.01 474.00 485.95 eigval : 490.04 496.33 498.35 509.78 512.09 518.84 eigval : 525.33 527.31 554.17 555.73 560.83 572.17 eigval : 573.66 579.51 581.37 585.97 614.25 626.69 eigval : 629.45 629.70 634.82 649.05 649.37 668.76 eigval : 695.38 704.32 707.16 740.26 763.40 765.72 eigval : 767.85 774.10 775.40 777.72 780.25 781.49 eigval : 799.45 804.39 805.50 805.52 842.22 848.70 eigval : 857.20 861.16 871.07 878.25 881.64 881.81 eigval : 890.79 891.45 893.36 895.97 896.57 914.57 eigval : 915.16 919.74 922.62 932.00 932.73 933.20 eigval : 939.37 946.37 949.23 965.54 980.12 984.19 eigval : 986.93 987.54 995.31 1004.88 1012.23 1016.98 eigval : 1031.87 1033.43 1043.11 1046.29 1048.49 1056.16 eigval : 1066.84 1069.12 1073.04 1073.57 1091.08 1093.10 eigval : 1105.61 1109.99 1117.79 1131.14 1138.53 1140.03 eigval : 1144.32 1145.55 1149.54 1152.39 1152.57 1165.08 eigval : 1178.02 1180.77 1181.16 1183.56 1195.88 1199.23 eigval : 1202.50 1203.74 1208.66 1213.22 1220.82 1222.03 eigval : 1223.72 1227.55 1228.62 1230.34 1235.21 1235.75 eigval : 1242.58 1243.28 1246.64 1255.01 1268.00 1277.43 eigval : 1289.92 1293.39 1298.72 1300.50 1303.40 1306.98 eigval : 1313.72 1315.08 1320.37 1322.12 1327.24 1327.86 eigval : 1330.46 1332.74 1333.31 1334.63 1335.62 1336.71 eigval : 1337.97 1344.06 1362.49 1376.28 1388.21 1392.02 eigval : 1403.25 1404.52 1407.61 1412.88 1417.23 1420.37 eigval : 1434.34 1435.28 1437.28 1440.51 1448.49 1453.09 eigval : 1455.89 1463.96 1466.37 1470.96 1477.65 1478.94 eigval : 1481.82 1496.64 1531.09 1533.91 1534.28 1547.24 eigval : 1553.43 1567.51 1589.34 1598.04 1598.91 1708.53 eigval : 1711.49 2827.02 2840.08 2856.66 2857.53 2859.56 eigval : 2870.83 2887.77 2892.73 2903.07 2931.17 2934.36 eigval : 2937.16 2937.51 2938.58 2941.37 2946.51 2950.78 eigval : 2959.97 2973.19 2976.52 2979.99 2986.98 2991.30 eigval : 2995.77 3054.28 3055.36 3059.72 3075.96 3088.94 eigval : 3089.62 3095.96 3097.19 3099.36 3104.15 3110.71 eigval : 3111.08 3112.96 3117.54 3130.21 3338.94 3369.54 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8077915 -21.9811 ... ... ... ... 135 2.0000 -0.4382111 -11.9243 136 2.0000 -0.4361194 -11.8674 137 2.0000 -0.4352681 -11.8442 138 2.0000 -0.4339089 -11.8073 139 2.0000 -0.4302966 -11.7090 140 2.0000 -0.4284601 -11.6590 141 2.0000 -0.4239920 -11.5374 142 2.0000 -0.4021280 -10.9425 143 2.0000 -0.3988181 -10.8524 144 2.0000 -0.3960766 -10.7778 145 2.0000 -0.3932985 -10.7022 146 2.0000 -0.3866400 -10.5210 147 1.0000 -0.3675375 -10.0012 (HOMO) 148 0.0000 -0.3399723 -9.2511 (LUMO) 149 -0.3363547 -9.1527 150 -0.3096658 -8.4264 151 -0.2905304 -7.9057 152 -0.2895547 -7.8792 153 -0.2850752 -7.7573 154 -0.2790615 -7.5936 155 -0.2768227 -7.5327 156 -0.2743991 -7.4668 157 -0.2684649 -7.3053 158 -0.2594210 -7.0592 ... ... ... 274 1.8593234 50.5948 ------------------------------------------------------------- HL-Gap 0.0275652 Eh 0.7501 eV Fermi-level -0.3654268 Eh -9.9438 eV # Z covCN q C6AA α(0) 1 7 N 2.680 -0.269 26.954 7.711 2 42 Mo 6.001 0.781 346.950 38.310 3 7 N 2.675 -0.306 27.867 7.840 4 6 C 3.901 -0.009 20.685 6.465 5 6 C 3.867 -0.032 21.109 6.533 6 7 N 3.545 -0.135 23.906 7.262 7 6 C 3.834 -0.028 21.043 6.526 8 6 C 3.832 -0.007 20.686 6.471 9 6 C 3.793 -0.033 21.173 6.553 10 6 C 3.858 -0.015 20.804 6.487 11 7 N 2.682 -0.264 26.840 7.694 12 1 H 0.923 0.078 2.003 2.213 13 1 H 0.923 0.078 1.995 2.209 14 1 H 0.924 0.107 1.722 2.052 15 1 H 0.924 0.110 1.699 2.038 16 1 H 0.924 0.100 1.788 2.091 17 1 H 0.923 0.082 1.962 2.190 18 1 H 0.924 0.114 1.666 2.018 19 1 H 0.924 0.112 1.684 2.029 20 1 H 0.924 0.079 1.989 2.205 21 1 H 0.923 0.080 1.977 2.199 22 1 H 0.924 0.099 1.791 2.093 23 1 H 0.924 0.111 1.689 2.033 24 6 C 3.903 0.003 20.475 6.432 25 6 C 3.696 0.058 19.759 6.359 26 8 O 1.704 -0.238 17.944 5.719 27 6 C 2.722 0.360 20.896 7.483 28 8 O 0.856 -0.427 22.229 6.321 29 6 C 2.969 0.104 25.687 8.313 30 7 N 1.839 -0.272 27.923 7.831 31 6 C 2.904 0.165 24.446 8.107 32 7 N 1.837 -0.256 27.521 7.774 33 6 C 2.992 0.107 25.631 8.305 34 6 C 2.917 -0.041 29.015 8.833 35 6 C 2.916 -0.019 28.478 8.751 36 6 C 2.917 -0.027 28.665 8.780 37 6 C 2.911 -0.041 29.015 8.833 38 6 C 2.977 -0.009 28.237 8.716 39 6 C 3.850 -0.003 20.606 6.457 40 6 C 3.691 0.056 19.819 6.371 41 8 O 1.701 -0.245 18.061 5.738 42 6 C 2.813 0.289 22.102 7.703 43 8 O 1.661 -0.326 19.475 5.958 44 6 C 2.954 0.071 26.405 8.428 45 7 N 1.855 -0.327 29.332 8.027 46 6 C 2.885 0.181 24.135 8.054 47 7 N 1.837 -0.321 29.180 8.005 48 6 C 2.985 0.113 25.513 8.285 49 6 C 2.919 -0.045 29.107 8.847 50 6 C 2.916 -0.021 28.537 8.760 51 6 C 2.918 -0.024 28.606 8.771 52 6 C 2.913 -0.045 29.125 8.850 53 6 C 2.974 -0.018 28.464 8.751 54 6 C 3.788 0.025 20.168 6.396 55 6 C 3.701 0.062 19.687 6.345 56 8 O 1.705 -0.236 17.912 5.714 57 6 C 2.727 0.353 21.000 7.502 58 8 O 0.856 -0.453 22.773 6.398 59 6 C 2.967 0.090 25.992 8.362 60 7 N 1.840 -0.256 27.507 7.773 61 6 C 2.902 0.152 24.706 8.150 62 7 N 1.838 -0.250 27.354 7.751 63 6 C 2.991 0.108 25.604 8.300 64 6 C 2.917 -0.037 28.932 8.820 65 6 C 2.916 -0.014 28.356 8.732 66 6 C 2.917 -0.018 28.454 8.747 67 6 C 2.912 -0.033 28.825 8.804 68 6 C 2.976 -0.004 28.112 8.697 69 1 H 0.923 0.081 1.971 2.196 70 1 H 0.923 0.094 1.843 2.123 71 1 H 0.924 0.086 1.923 2.169 72 1 H 0.924 0.090 1.877 2.142 73 1 H 0.925 0.050 2.321 2.382 74 1 H 0.926 0.072 2.063 2.246 75 1 H 0.926 0.079 1.990 2.206 76 1 H 0.926 0.076 2.021 2.223 77 1 H 0.925 0.063 2.164 2.300 78 1 H 0.923 0.082 1.958 2.188 79 1 H 0.924 0.097 1.817 2.108 80 1 H 0.924 0.111 1.691 2.033 81 1 H 0.923 0.083 1.949 2.183 82 1 H 0.925 0.034 2.526 2.485 83 1 H 0.926 0.056 2.247 2.344 84 1 H 0.926 0.062 2.171 2.304 85 1 H 0.926 0.066 2.128 2.281 86 1 H 0.926 0.069 2.095 2.264 87 1 H 0.924 0.051 2.308 2.376 88 1 H 0.923 0.063 2.167 2.302 89 1 H 0.924 0.067 2.116 2.275 90 1 H 0.924 0.096 1.818 2.109 91 1 H 0.925 0.052 2.299 2.371 92 1 H 0.926 0.074 2.042 2.235 93 1 H 0.926 0.072 2.061 2.245 94 1 H 0.926 0.067 2.117 2.275 95 1 H 0.926 0.059 2.216 2.328 96 7 N 2.573 -0.437 31.456 8.330 97 1 H 0.861 0.192 1.150 1.679 98 1 H 0.860 0.173 1.257 1.756 Mol. C6AA /au·bohr⁶ : 124771.797241 Mol. C8AA /au·bohr⁸ : 3335370.821459 Mol. α(0) /au : 555.736710 Wiberg/Mayer (AO) data. largest (>0.10) Wiberg bond orders for each atom --------------------------------------------------------------------------- # Z sym total # sym WBO # sym WBO # sym WBO --------------------------------------------------------------------------- 1 7 N 3.349 -- 2 Mo 1.056 24 C 1.018 8 C 1.003 2 42 Mo 6.933 -- 96 N 1.099 11 N 1.083 1 N 1.056 3 N 0.956 43 O 0.932 6 N 0.519 3 7 N 3.312 -- 54 C 1.023 4 C 1.004 2 Mo 0.956 4 6 C 3.977 -- 3 N 1.004 5 C 0.994 20 H 0.952 21 H 0.932 5 6 C 3.950 -- 4 C 0.994 23 H 0.957 6 N 0.950 22 H 0.943 6 7 N 3.517 -- 7 C 0.956 5 C 0.950 9 C 0.948 2 Mo 0.519 7 6 C 3.950 -- 8 C 0.982 15 H 0.959 6 N 0.956 14 H 0.945 8 6 C 3.976 -- 1 N 1.003 7 C 0.982 13 H 0.951 12 H 0.944 9 6 C 3.942 -- 10 C 0.977 19 H 0.958 18 H 0.953 6 N 0.948 10 6 C 3.972 -- 11 N 1.004 9 C 0.977 16 H 0.954 17 H 0.928 11 7 N 3.347 -- 2 Mo 1.083 10 C 1.004 39 C 1.003 12 1 H 0.992 -- 8 C 0.944 13 1 H 0.993 -- 8 C 0.951 14 1 H 0.988 -- 7 C 0.945 15 1 H 0.987 -- 7 C 0.959 16 1 H 0.989 -- 10 C 0.954 17 1 H 0.992 -- 10 C 0.928 18 1 H 0.987 -- 9 C 0.953 19 1 H 0.987 -- 9 C 0.958 20 1 H 0.992 -- 4 C 0.952 21 1 H 0.993 -- 4 C 0.932 22 1 H 0.990 -- 5 C 0.943 23 1 H 0.987 -- 5 C 0.957 24 6 C 3.980 -- 1 N 1.018 25 C 0.966 69 H 0.944 70 H 0.912 25 6 C 3.899 -- 24 C 0.966 72 H 0.965 71 H 0.959 26 O 0.923 26 8 O 2.362 -- 27 C 1.186 25 C 0.923 28 O 0.185 27 6 C 3.918 -- 28 O 1.677 26 O 1.186 29 C 0.954 28 8 O 2.016 -- 27 C 1.677 26 O 0.185 29 6 C 3.971 -- 30 N 1.487 38 C 1.253 27 C 0.954 30 7 N 3.046 -- 29 C 1.487 31 C 1.314 31 6 C 3.964 -- 32 N 1.542 30 N 1.314 73 H 0.955 32 7 N 3.059 -- 31 C 1.542 33 C 1.280 33 6 C 3.974 -- 32 N 1.280 34 C 1.269 38 C 1.228 34 6 C 3.980 -- 35 C 1.556 33 C 1.269 74 H 0.964 37 C 0.116 35 6 C 3.984 -- 34 C 1.556 36 C 1.317 75 H 0.966 36 6 C 3.981 -- 37 C 1.553 35 C 1.317 76 H 0.964 37 6 C 3.988 -- 36 C 1.553 38 C 1.275 77 H 0.942 34 C 0.116 38 6 C 3.988 -- 37 C 1.275 29 C 1.253 33 C 1.228 39 6 C 3.971 -- 11 N 1.003 40 C 0.970 79 H 0.955 78 H 0.932 40 6 C 3.897 -- 39 C 0.970 80 H 0.964 81 H 0.941 41 O 0.921 41 8 O 2.217 -- 42 C 1.099 40 C 0.921 42 6 C 3.684 -- 43 O 1.206 44 C 1.183 41 O 1.099 43 8 O 2.414 -- 42 C 1.206 2 Mo 0.932 44 6 C 3.925 -- 45 N 1.297 53 C 1.185 42 C 1.183 45 7 N 2.946 -- 46 C 1.388 44 C 1.297 46 6 C 3.964 -- 47 N 1.475 45 N 1.388 82 H 0.951 47 7 N 2.924 -- 46 C 1.475 48 C 1.259 48 6 C 3.953 -- 49 C 1.283 47 N 1.259 53 C 1.232 49 6 C 3.962 -- 50 C 1.533 48 C 1.283 83 H 0.967 52 C 0.109 50 6 C 3.972 -- 49 C 1.533 51 C 1.340 84 H 0.968 51 6 C 3.948 -- 52 C 1.514 50 C 1.340 85 H 0.968 52 6 C 3.975 -- 51 C 1.514 53 C 1.321 86 H 0.960 49 C 0.109 53 6 C 3.938 -- 52 C 1.321 48 C 1.232 44 C 1.185 54 6 C 3.983 -- 3 N 1.023 55 C 0.969 88 H 0.952 87 H 0.937 55 6 C 3.905 -- 54 C 0.969 89 H 0.966 90 H 0.958 56 O 0.928 56 8 O 2.350 -- 57 C 1.170 55 C 0.928 58 O 0.178 57 6 C 3.919 -- 58 O 1.688 56 O 1.170 59 C 0.972 58 8 O 1.997 -- 57 C 1.688 56 O 0.178 59 6 C 3.975 -- 60 N 1.472 68 C 1.258 57 C 0.972 60 7 N 3.056 -- 59 C 1.472 61 C 1.331 61 6 C 3.967 -- 62 N 1.526 60 N 1.331 91 H 0.954 62 7 N 3.065 -- 61 C 1.526 63 C 1.294 63 6 C 3.977 -- 62 N 1.294 64 C 1.267 68 C 1.214 64 6 C 3.986 -- 65 C 1.561 63 C 1.267 92 H 0.964 67 C 0.117 65 6 C 3.985 -- 64 C 1.561 66 C 1.312 93 H 0.967 66 6 C 3.985 -- 67 C 1.558 65 C 1.312 94 H 0.967 67 6 C 3.989 -- 66 C 1.558 68 C 1.280 95 H 0.962 64 C 0.117 68 6 C 3.987 -- 67 C 1.280 59 C 1.258 63 C 1.214 69 1 H 0.990 -- 24 C 0.944 70 1 H 0.990 -- 24 C 0.912 71 1 H 0.992 -- 25 C 0.959 72 1 H 0.991 -- 25 C 0.965 73 1 H 0.996 -- 31 C 0.955 74 1 H 0.994 -- 34 C 0.964 75 1 H 0.993 -- 35 C 0.966 76 1 H 0.994 -- 36 C 0.964 77 1 H 0.995 -- 37 C 0.942 78 1 H 0.992 -- 39 C 0.932 79 1 H 0.989 -- 39 C 0.955 80 1 H 0.987 -- 40 C 0.964 81 1 H 0.988 -- 40 C 0.941 82 1 H 0.997 -- 46 C 0.951 83 1 H 0.996 -- 49 C 0.967 84 1 H 0.995 -- 50 C 0.968 85 1 H 0.995 -- 51 C 0.968 86 1 H 0.995 -- 52 C 0.960 87 1 H 0.996 -- 54 C 0.937 88 1 H 0.994 -- 54 C 0.952 89 1 H 0.994 -- 55 C 0.966 90 1 H 0.990 -- 55 C 0.958 91 1 H 0.996 -- 61 C 0.954 92 1 H 0.994 -- 64 C 0.964 93 1 H 0.994 -- 65 C 0.967 94 1 H 0.995 -- 66 C 0.967 95 1 H 0.997 -- 67 C 0.962 96 7 N 3.184 -- 2 Mo 1.099 98 H 0.930 97 H 0.914 97 1 H 0.961 -- 96 N 0.914 98 1 H 0.969 -- 96 N 0.930 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 0.102 1.064 11.036 full: -0.617 1.040 10.692 27.350 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -66.156 23.598 -101.928 9.844 38.689 168.084 q+dip: -58.178 25.966 -98.479 0.290 37.889 156.657 full: -60.299 31.373 -95.417 -3.439 32.382 155.716 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 855.7742242 center of mass at/Å : -4.4352944 2.7664255 4.2246540 moments of inertia/u·Å² : 0.6688487E+04 0.1076734E+05 0.1240230E+05 rotational constants/cm⁻¹ : 0.2520396E-02 0.1565626E-02 0.1359235E-02 * 104 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.8913628 2 42 Mo 3 7 N 1.9419898 (max) 3 7 N 4 6 C 1.4543680 4 6 C 5 6 C 1.5209834 5 6 C 6 7 N 1.4832473 6 7 N 7 6 C 1.4797391 1 7 N 8 6 C 1.4468105 7 6 C 8 6 C 1.5373981 6 7 N 9 6 C 1.4874615 9 6 C 10 6 C 1.5338989 2 42 Mo 11 7 N 1.9191762 10 6 C 11 7 N 1.4408491 8 6 C 12 1 H 1.0987072 8 6 C 13 1 H 1.1001263 7 6 C 14 1 H 1.0937338 7 6 C 15 1 H 1.0961894 10 6 C 16 1 H 1.0934147 10 6 C 17 1 H 1.1016552 9 6 C 18 1 H 1.0918310 9 6 C 19 1 H 1.0921274 4 6 C 20 1 H 1.0949399 4 6 C 21 1 H 1.1035261 5 6 C 22 1 H 1.0930202 5 6 C 23 1 H 1.0950513 1 7 N 24 6 C 1.4388108 24 6 C 25 6 C 1.5455793 25 6 C 26 8 O 1.4308705 26 8 O 27 6 C 1.3172680 27 6 C 28 8 O 1.2131147 29 6 C 30 7 N 1.3141577 30 7 N 31 6 C 1.3391243 31 6 C 32 7 N 1.2990462 32 7 N 33 6 C 1.3494155 33 6 C 34 6 C 1.4096194 34 6 C 35 6 C 1.3671978 35 6 C 36 6 C 1.4054087 36 6 C 37 6 C 1.3694404 29 6 C 38 6 C 1.4167149 33 6 C 38 6 C 1.4256487 37 6 C 38 6 C 1.4098678 11 7 N 39 6 C 1.4467709 39 6 C 40 6 C 1.5458987 40 6 C 41 8 O 1.4369849 41 8 O 42 6 C 1.3401393 2 42 Mo 43 8 O 1.7490700 42 6 C 43 8 O 1.2809334 42 6 C 44 6 C 1.4190093 44 6 C 45 7 N 1.3522559 45 7 N 46 6 C 1.3234706 46 6 C 47 7 N 1.3072867 47 7 N 48 6 C 1.3547255 48 6 C 49 6 C 1.4065766 49 6 C 50 6 C 1.3703648 50 6 C 51 6 C 1.4005070 51 6 C 52 6 C 1.3738281 44 6 C 53 6 C 1.4303472 48 6 C 53 6 C 1.4248173 52 6 C 53 6 C 1.4011041 3 7 N 54 6 C 1.4443206 54 6 C 55 6 C 1.5410088 55 6 C 56 8 O 1.4282167 56 8 O 57 6 C 1.3250293 57 6 C 58 8 O 1.2130525 59 6 C 60 7 N 1.3172983 60 7 N 61 6 C 1.3354980 61 6 C 62 7 N 1.3012447 62 7 N 63 6 C 1.3471311 63 6 C 64 6 C 1.4096670 64 6 C 65 6 C 1.3665417 65 6 C 66 6 C 1.4062300 66 6 C 67 6 C 1.3678564 59 6 C 68 6 C 1.4184567 63 6 C 68 6 C 1.4298120 67 6 C 68 6 C 1.4089970 24 6 C 69 1 H 1.1010040 24 6 C 70 1 H 1.0998699 25 6 C 71 1 H 1.0948806 25 6 C 72 1 H 1.0905713 31 6 C 73 1 H 1.0821862 34 6 C 74 1 H 1.0780326 35 6 C 75 1 H 1.0789655 36 6 C 76 1 H 1.0789194 37 6 C 77 1 H 1.0823372 39 6 C 78 1 H 1.1005087 39 6 C 79 1 H 1.0946857 40 6 C 80 1 H 1.0915540 40 6 C 81 1 H 1.0979407 46 6 C 82 1 H 1.0813195 49 6 C 83 1 H 1.0784366 50 6 C 84 1 H 1.0794495 51 6 C 85 1 H 1.0791246 52 6 C 86 1 H 1.0769414 54 6 C 87 1 H 1.0958369 54 6 C 88 1 H 1.1012050 55 6 C 89 1 H 1.0952488 55 6 C 90 1 H 1.0905363 61 6 C 91 1 H 1.0825194 64 6 C 92 1 H 1.0784340 65 6 C 93 1 H 1.0794810 66 6 C 94 1 H 1.0793755 67 6 C 95 1 H 1.0784022 2 42 Mo 96 7 N 1.9401680 96 7 N 97 1 H 1.0182086 (min) 96 7 N 98 1 H 1.0198876 * 7 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 39 1.0897972 1.1035261 1.0769414 6 C 6 C 28 1.4308136 1.5458987 1.3665417 1 H 7 N 2 1.0190481 1.0198876 1.0182086 6 C 7 N 21 1.3839539 1.4874615 1.2990462 6 C 8 O 9 1.3317344 1.4369849 1.2130525 7 N 42 Mo 4 1.9231742 1.9419898 1.8913628 8 O 42 Mo 1 1.7490700 1.7490700 1.7490700 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 14.97 20.13 23.68 25.72 28.54 33.28 eigval : 36.15 44.52 46.26 53.78 57.71 61.89 eigval : 65.21 75.40 77.41 78.85 90.49 97.23 eigval : 107.27 108.91 117.36 126.69 134.50 142.79 eigval : 154.53 162.83 166.37 171.03 178.65 181.93 eigval : 194.89 195.65 201.53 210.82 223.29 234.07 eigval : 243.02 248.22 251.20 254.92 257.88 262.36 eigval : 271.44 288.97 294.39 295.33 307.25 317.99 eigval : 328.70 336.76 346.84 359.02 362.58 367.84 eigval : 370.83 377.99 382.27 399.08 414.73 416.97 eigval : 420.77 421.73 424.29 434.05 438.47 444.98 eigval : 448.92 450.93 468.05 470.01 474.00 485.95 eigval : 490.04 496.33 498.35 509.78 512.09 518.84 eigval : 525.33 527.31 554.17 555.73 560.83 572.17 eigval : 573.66 579.51 581.37 585.97 614.25 626.69 eigval : 629.45 629.70 634.82 649.05 649.37 668.76 eigval : 695.38 704.32 707.16 740.26 763.40 765.72 eigval : 767.85 774.10 775.40 777.72 780.25 781.49 eigval : 799.45 804.39 805.50 805.52 842.22 848.70 eigval : 857.20 861.16 871.07 878.25 881.64 881.81 eigval : 890.79 891.45 893.36 895.97 896.57 914.57 eigval : 915.16 919.74 922.62 932.00 932.73 933.20 eigval : 939.37 946.37 949.23 965.54 980.12 984.19 eigval : 986.93 987.54 995.31 1004.88 1012.23 1016.98 eigval : 1031.87 1033.43 1043.11 1046.29 1048.49 1056.16 eigval : 1066.84 1069.12 1073.04 1073.57 1091.08 1093.10 eigval : 1105.61 1109.99 1117.79 1131.14 1138.53 1140.03 eigval : 1144.32 1145.55 1149.54 1152.39 1152.57 1165.08 eigval : 1178.02 1180.77 1181.16 1183.56 1195.88 1199.23 eigval : 1202.50 1203.74 1208.66 1213.22 1220.82 1222.03 eigval : 1223.72 1227.55 1228.62 1230.34 1235.21 1235.75 eigval : 1242.58 1243.28 1246.64 1255.01 1268.00 1277.43 eigval : 1289.92 1293.39 1298.72 1300.50 1303.40 1306.98 eigval : 1313.72 1315.08 1320.37 1322.12 1327.24 1327.86 eigval : 1330.46 1332.74 1333.31 1334.63 1335.62 1336.71 eigval : 1337.97 1344.06 1362.49 1376.28 1388.21 1392.02 eigval : 1403.25 1404.52 1407.61 1412.88 1417.23 1420.37 eigval : 1434.34 1435.28 1437.28 1440.51 1448.49 1453.09 eigval : 1455.89 1463.96 1466.37 1470.96 1477.65 1478.94 eigval : 1481.82 1496.64 1531.09 1533.91 1534.28 1547.24 eigval : 1553.43 1567.51 1589.34 1598.04 1598.91 1708.53 eigval : 1711.49 2827.02 2840.08 2856.66 2857.53 2859.56 eigval : 2870.83 2887.77 2892.73 2903.07 2931.17 2934.36 eigval : 2937.16 2937.51 2938.58 2941.37 2946.51 2950.78 eigval : 2959.97 2973.19 2976.52 2979.99 2986.98 2991.30 eigval : 2995.77 3054.28 3055.36 3059.72 3075.96 3088.94 eigval : 3089.62 3095.96 3097.19 3099.36 3104.15 3110.71 eigval : 3111.08 3112.96 3117.54 3130.21 3338.94 3369.54 reduced masses (amu) 1: 23.49 2: 12.22 3: 24.84 4: 20.16 5: 14.71 6: 15.93 7: 11.88 8: 13.20 9: 13.07 10: 15.70 11: 13.52 12: 11.94 13: 12.94 14: 11.86 15: 12.25 16: 14.03 17: 13.95 18: 15.02 19: 14.59 20: 13.04 21: 11.12 22: 15.97 23: 17.39 24: 17.54 25: 17.14 26: 13.11 27: 13.28 28: 11.92 29: 14.90 30: 12.45 31: 12.30 32: 11.23 33: 11.56 34: 11.99 35: 13.10 36: 12.23 37: 13.29 38: 11.30 39: 14.72 40: 15.63 41: 11.14 42: 12.56 43: 12.26 44: 11.56 45: 21.81 46: 16.65 47: 13.36 48: 26.08 49: 16.83 50: 14.18 51: 15.52 52: 11.94 53: 20.33 54: 16.52 55: 22.03 56: 14.26 57: 16.69 58: 12.28 59: 12.54 60: 12.46 61: 11.28 62: 10.55 63: 11.05 64: 15.59 65: 16.10 66: 10.22 67: 10.59 68: 11.02 69: 4.73 70: 9.94 71: 14.36 72: 10.19 73: 10.26 74: 10.64 75: 11.14 76: 9.79 77: 11.39 78: 12.86 79: 13.20 80: 11.88 81: 12.26 82: 13.40 83: 11.97 84: 11.71 85: 13.18 86: 16.16 87: 12.89 88: 17.40 89: 16.69 90: 11.16 91: 9.91 92: 11.90 93: 10.89 94: 17.62 95: 10.98 96: 10.48 97: 11.10 98: 11.46 99: 11.87 100: 12.06 101: 11.88 102: 6.01 103: 5.37 104: 11.20 105: 10.69 106: 11.94 107: 11.06 108: 11.36 109: 12.34 110: 4.61 111: 7.90 112: 5.46 113: 11.71 114: 9.77 115: 5.95 116: 11.39 117: 11.40 118: 11.42 119: 6.71 120: 9.07 121: 7.88 122: 8.23 123: 8.96 124: 3.56 125: 3.75 126: 3.82 127: 11.06 128: 11.65 129: 10.65 130: 4.29 131: 4.69 132: 3.85 133: 4.00 134: 9.66 135: 3.89 136: 3.45 137: 3.54 138: 3.44 139: 8.85 140: 8.49 141: 8.34 142: 3.10 143: 8.62 144: 9.64 145: 8.83 146: 10.76 147: 9.20 148: 10.23 149: 8.60 150: 8.65 151: 11.25 152: 11.29 153: 8.77 154: 10.41 155: 7.93 156: 7.84 157: 6.36 158: 6.41 159: 7.41 160: 8.04 161: 9.38 162: 9.08 163: 10.27 164: 7.07 165: 8.21 166: 9.83 167: 6.15 168: 5.37 169: 7.53 170: 4.99 171: 8.59 172: 9.83 173: 10.36 174: 9.01 175: 2.95 176: 3.92 177: 3.75 178: 4.89 179: 5.27 180: 5.42 181: 5.81 182: 7.81 183: 4.98 184: 6.87 185: 7.31 186: 4.89 187: 5.36 188: 5.00 189: 5.73 190: 5.27 191: 5.09 192: 5.09 193: 5.45 194: 6.02 195: 3.24 196: 4.30 197: 3.06 198: 8.76 199: 6.63 200: 5.41 201: 4.99 202: 10.61 203: 11.50 204: 4.20 205: 3.82 206: 3.85 207: 3.44 208: 3.40 209: 6.45 210: 7.61 211: 7.70 212: 5.25 213: 3.86 214: 4.28 215: 8.40 216: 9.26 217: 9.33 218: 4.23 219: 11.82 220: 10.23 221: 11.06 222: 10.96 223: 2.01 224: 1.97 225: 9.72 226: 5.85 227: 8.41 228: 2.16 229: 10.33 230: 10.41 231: 1.99 232: 1.92 233: 1.95 234: 1.90 235: 1.92 236: 11.53 237: 1.82 238: 1.93 239: 11.17 240: 11.15 241: 1.87 242: 11.42 243: 11.82 244: 11.70 245: 11.78 246: 12.33 247: 12.34 248: 2.10 249: 11.46 250: 11.47 251: 11.47 252: 13.37 253: 13.38 254: 1.76 255: 1.74 256: 1.78 257: 1.73 258: 1.94 259: 1.73 260: 1.53 261: 1.63 262: 1.73 263: 1.74 264: 1.68 265: 1.72 266: 1.68 267: 1.70 268: 1.78 269: 1.71 270: 1.70 271: 1.77 272: 1.75 273: 1.75 274: 1.72 275: 1.77 276: 1.78 277: 1.77 278: 1.82 279: 1.79 280: 1.79 281: 1.78 282: 1.78 283: 1.78 284: 1.80 285: 1.84 286: 1.84 287: 1.86 288: 1.87 289: 1.87 290: 1.88 291: 1.88 292: 1.84 293: 1.71 294: 1.87 IR intensities (km·mol⁻¹) 1: 2.17 2: 0.67 3: 3.09 4: 2.31 5: 0.54 6: 1.68 7: 0.33 8: 0.15 9: 0.43 10: 1.93 11: 0.74 12: 2.98 13: 1.50 14: 1.15 15: 0.73 16: 0.75 17: 0.48 18: 2.42 19: 3.75 20: 2.12 21: 2.17 22: 0.22 23: 4.41 24: 1.09 25: 0.52 26: 3.60 27: 1.12 28: 5.22 29: 1.39 30: 3.34 31: 1.92 32: 0.40 33: 0.18 34: 0.32 35: 1.74 36: 3.98 37: 7.78 38: 1.33 39: 1.86 40: 12.10 41: 1.37 42: 1.14 43: 2.54 44: 6.15 45: 8.09 46: 4.33 47: 5.50 48: 7.81 49: 2.23 50: 6.38 51: 2.69 52: 10.25 53: 3.78 54: 7.34 55: 11.98 56: 9.38 57: 22.92 58: 1.36 59: 5.44 60: 5.75 61: 6.02 62: 0.93 63: 1.49 64: 16.67 65: 7.02 66: 1.38 67: 6.50 68: 7.50 69: 17.05 70: 9.97 71: 8.83 72: 1.60 73: 7.56 74: 47.92 75: 19.96 76: 0.73 77: 10.57 78: 15.25 79: 11.61 80: 12.65 81: 11.74 82: 8.56 83: 1.21 84: 3.21 85: 17.75 86: 45.57 87: 10.39 88: 75.69 89: 47.27 90: 3.40 91: 2.28 92: 19.61 93: 13.86 94: 32.70 95: 33.34 96: 9.67 97: 26.60 98: 3.99 99: 30.87 100: 41.01 101: 12.41 102: 39.17 103:325.28 104: 32.21 105: 11.84 106: 10.53 107: 25.78 108: 23.90 109: 24.81 110: 72.62 111: 26.00 112: 11.18 113: 7.13 114: 14.23 115: 61.13 116: 5.40 117: 9.04 118: 4.50 119: 7.32 120: 1.93 121: 23.15 122: 14.19 123: 2.80 124: 1.02 125: 1.74 126: 4.02 127: 77.91 128: 8.77 129: 55.11 130: 1.57 131: 3.59 132: 0.36 133: 4.05 134:110.84 135: 1.16 136: 0.15 137: 0.00 138: 0.03 139: 28.99 140: 32.80 141: 42.11 142: 4.06 143: 25.23 144: 56.96 145: 4.83 146: 20.61 147: 22.25 148: 10.38 149: 3.56 150: 6.05 151: 50.94 152: 61.42 153: 59.46 154: 11.27 155: 19.72 156: 1.15 157: 0.18 158: 0.67 159: 28.97 160: 21.16 161: 43.61 162: 36.72 163: 88.71 164: 29.78 165: 34.69 166:103.66 167: 0.02 168: 5.79 169: 39.77 170: 4.97 171: 74.62 172: 32.26 173:383.55 174: 8.01 175: 5.35 176: 11.51 177: 6.54 178: 6.99 179: 21.18 180: 46.95 181: 35.78 182: 35.22 183: 50.79 184: 9.83 185: 11.08 186: 45.00 187: 33.23 188: 47.95 189: 29.43 190: 38.88 191: 5.49 192:101.50 193: 43.99 194: 66.83 195: 30.19 196: 83.08 197: 21.03 198: 44.68 199: 18.01 200: 21.89 201: 16.69 202: 11.00 203: 1.18 204: 10.92 205: 8.11 206: 2.34 207: 8.26 208: 9.47 209: 19.57 210: 19.54 211: 27.87 212: 1.18 213: 3.06 214: 33.04 215: 23.70 216: 11.33 217: 15.63 218: 6.12 219:248.86 220: 68.59 221: 25.53 222: 46.28 223: 10.35 224: 6.51 225: 54.04 226: 37.46 227: 14.06 228: 8.24 229: 7.78 230: 6.07 231: 11.83 232: 20.57 233: 9.84 234: 6.15 235: 11.16 236:103.95 237: 17.20 238: 28.64 239: 73.09 240: 79.02 241: 3.92 242:180.40 243: 29.15 244:120.15 245:117.28 246:172.69 247:167.26 248:204.54 249: 13.69 250: 2.63 251: 2.16 252:482.11 253:218.35 254: 16.14 255: 10.44 256: 63.74 257: 53.67 258: 4.40 259: 16.13 260: 27.64 261: 52.19 262: 14.15 263: 20.56 264: 4.97 265: 32.65 266: 21.56 267: 16.67 268: 47.16 269: 12.60 270: 16.67 271: 18.24 272: 1.85 273: 11.49 274: 1.87 275: 2.73 276: 13.32 277: 6.82 278: 6.62 279: 17.72 280: 14.68 281: 5.11 282: 4.00 283: 9.95 284: 3.75 285: 12.65 286: 23.47 287: 6.59 288: 44.67 289: 5.49 290: 10.02 291: 6.32 292: 9.56 293:168.75 294:147.53 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 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227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 280: 0.00 281: 0.00 282: 0.00 283: 0.00 284: 0.00 285: 0.00 286: 0.00 287: 0.00 288: 0.00 289: 0.00 290: 0.00 291: 0.00 292: 0.00 293: 0.00 294: 0.00 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 288 : : # imaginary freq. 0 : : linear? false : : only rotor calc. false : : symmetry c1 : : rotational number 1 : : scaling factor 1.0000000 : : rotor cutoff 50.0000000 cm⁻¹ : : imag. cutoff -20.0000000 cm⁻¹ : :.................................................: mode ω/cm⁻¹ T·S(HO)/kcal·mol⁻¹ T·S(FR)/kcal·mol⁻¹ T·S(vib) ------------------------------------------------------------------------ 1 14.97 -2.14942 ( 0.80%) -1.41373 ( 99.20%) -1.41960 2 20.13 -1.97424 ( 2.56%) -1.32609 ( 97.44%) -1.34268 3 23.68 -1.87802 ( 4.79%) -1.27794 ( 95.21%) -1.30668 4 25.72 -1.82913 ( 6.54%) -1.25347 ( 93.46%) -1.29114 5 28.54 -1.76752 ( 9.60%) -1.22263 ( 90.40%) -1.27493 6 33.28 -1.67662 ( 16.41%) -1.17709 ( 83.59%) -1.25908 7 36.15 -1.62778 ( 21.46%) -1.15262 ( 78.54%) -1.25459 8 44.52 -1.50479 ( 38.59%) -1.09093 ( 61.41%) -1.25066 9 46.26 -1.48216 ( 42.29%) -1.07957 ( 57.71%) -1.24982 10 53.78 -1.39333 ( 57.24%) -1.03494 ( 42.76%) -1.24008 11 57.71 -1.35176 ( 63.97%) -1.01403 ( 36.03%) -1.23007 12 61.89 -1.31064 ( 70.13%) -0.99333 ( 29.87%) -1.21586 13 65.21 -1.27995 ( 74.31%) -0.97787 ( 25.69%) -1.20236 14 75.40 -1.19475 ( 83.80%) -0.93486 ( 16.20%) -1.15264 15 77.41 -1.17936 ( 85.17%) -0.92707 ( 14.83%) -1.14195 16 78.85 -1.16850 ( 86.08%) -0.92158 ( 13.92%) -1.13414 17 90.49 -1.08810 ( 91.47%) -0.88082 ( 8.53%) -1.07043 18 97.23 -1.04625 ( 93.46%) -0.85954 ( 6.54%) -1.03405 19 107.27 -0.98920 ( 95.49%) -0.83043 ( 4.51%) -0.98205 20 108.91 -0.98037 ( 95.75%) -0.82591 ( 4.25%) -0.97380 21 117.36 -0.93721 ( 96.81%) -0.80379 ( 3.19%) -0.93295 22 126.69 -0.89317 ( 97.63%) -0.78113 ( 2.37%) -0.89051 23 134.50 -0.85888 ( 98.13%) -0.76341 ( 1.87%) -0.85709 24 142.79 -0.82473 ( 98.52%) -0.74569 ( 1.48%) -0.82356 25 154.53 -0.77987 ( 98.92%) -0.72228 ( 1.08%) -0.77925 26 162.83 -0.75035 ( 99.12%) -0.70678 ( 0.88%) -0.74997 27 166.37 -0.73824 ( 99.19%) -0.70040 ( 0.81%) -0.73793 28 171.03 -0.72275 ( 99.27%) -0.69222 ( 0.73%) -0.72253 29 178.65 -0.69840 ( 99.39%) -0.67931 ( 0.61%) -0.69828 30 181.93 -0.68829 ( 99.43%) -0.67392 ( 0.57%) -0.68820 31 194.89 -0.65020 ( 99.57%) -0.65353 ( 0.43%) -0.65022 32 195.65 -0.64805 ( 99.58%) -0.65238 ( 0.42%) -0.64807 33 201.53 -0.63179 ( 99.62%) -0.64361 ( 0.38%) -0.63184 34 210.82 -0.60721 ( 99.68%) -0.63027 ( 0.32%) -0.60728 35 223.29 -0.57609 ( 99.75%) -0.61323 ( 0.25%) -0.57619 36 234.07 -0.55085 ( 99.79%) -0.59928 ( 0.21%) -0.55095 37 243.02 -0.53091 ( 99.82%) -0.58816 ( 0.18%) -0.53102 38 248.22 -0.51974 ( 99.84%) -0.58189 ( 0.16%) -0.51984 39 251.20 -0.51346 ( 99.84%) -0.57835 ( 0.16%) -0.51357 40 254.92 -0.50575 ( 99.85%) -0.57399 ( 0.15%) -0.50585 41 257.88 -0.49972 ( 99.86%) -0.57057 ( 0.14%) -0.49982 42 262.36 -0.49076 ( 99.87%) -0.56547 ( 0.13%) -0.49086 43 271.44 -0.47318 ( 99.88%) -0.55539 ( 0.12%) -0.47327 44 288.97 -0.44126 ( 99.91%) -0.53686 ( 0.09%) -0.44135 45 294.39 -0.43190 ( 99.92%) -0.53135 ( 0.08%) -0.43198 46 295.33 -0.43029 ( 99.92%) -0.53040 ( 0.08%) -0.43037 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.106E+23 29780.763 184.740 184.387 ROT 0.722E+08 888.752 2.981 38.940 INT 0.765E+30 30669.516 187.721 223.327 TR 0.242E+29 1481.254 4.968 46.096 TOT 32150.7695 192.6893 269.4238 1127.2693 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.512355E-01 0.802982E+00 0.128012E+00 0.674970E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -162.302936483458 Eh :: ::.................................................:: :: total energy -162.977906036236 Eh :: :: zero point energy 0.751745993080 Eh :: :: G(RRHO) w/o ZPVE -0.076776440303 Eh :: :: G(RRHO) contrib. 0.674969552778 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -162.977906036236 Eh | | TOTAL ENTHALPY -162.174924530697 Eh | | TOTAL FREE ENERGY -162.302936483458 Eh | | GRADIENT NORM 0.000520714338 Eh/α | | HOMO-LUMO GAP 0.750086837973 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:45:53.920 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 35.081 sec * cpu-time: 0 d, 0 h, 4 min, 35.152 sec * ratio c/w: 7.843 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.100 sec * cpu-time: 0 d, 0 h, 0 min, 0.756 sec * ratio c/w: 7.549 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 6.034 sec * cpu-time: 0 d, 0 h, 0 min, 48.247 sec * ratio c/w: 7.995 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 28.772 sec * cpu-time: 0 d, 0 h, 3 min, 44.888 sec * ratio c/w: 7.816 speedup