----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 12:33:59.341 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 0 --ohess -- orca.xyz hostname : node070 coordinate file : orca.xyz omp threads : 12 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 250 : : # atomic orbitals 249 : : # shells 143 : : # electrons 256 : : 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 -138.4132947 -0.138413E+03 0.611E+00 1.18 0.0 T 2 -137.8843736 0.528921E+00 0.611E+00 1.33 1.0 T 3 -139.8380708 -0.195370E+01 0.302E+00 1.88 1.0 T 4 -139.8913785 -0.533077E-01 0.182E+00 1.82 1.0 T 5 -139.9094364 -0.180579E-01 0.645E-01 1.63 1.0 T 6 -139.9176589 -0.822244E-02 0.592E-01 1.64 1.0 T 7 -139.9197289 -0.207007E-02 0.149E-01 1.65 1.0 T 8 -139.9198215 -0.925769E-04 0.752E-02 1.66 1.0 T 9 -139.9199219 -0.100415E-03 0.426E-02 1.67 1.0 T 10 -139.9199355 -0.136126E-04 0.180E-02 1.66 1.0 T 11 -139.9199434 -0.790133E-05 0.733E-03 1.66 1.4 T 12 -139.9199445 -0.110701E-05 0.395E-03 1.67 2.7 T 13 -139.9199448 -0.256685E-06 0.159E-03 1.67 6.6 T 14 -139.9199448 -0.182499E-07 0.805E-04 1.66 13.0 T 15 -139.9199448 -0.119533E-07 0.496E-04 1.67 21.1 T *** convergence criteria satisfied after 15 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7255404 -19.7430 ... ... ... ... 122 2.0000 -0.4193240 -11.4104 123 2.0000 -0.4156512 -11.3104 124 2.0000 -0.4130890 -11.2407 125 2.0000 -0.3975439 -10.8177 126 2.0000 -0.3938192 -10.7164 127 2.0000 -0.3892975 -10.5933 128 2.0000 -0.3883940 -10.5687 (HOMO) 129 -0.3272000 -8.9036 (LUMO) 130 -0.3217276 -8.7547 131 -0.3207836 -8.7290 132 -0.2992423 -8.1428 133 -0.2965190 -8.0687 ... ... ... 249 1.3834076 37.6444 ------------------------------------------------------------- HL-Gap 0.0611940 Eh 1.6652 eV Fermi-level -0.3577970 Eh -9.7362 eV SCC (total) 0 d, 0 h, 0 min, 0.160 sec SCC setup ... 0 min, 0.002 sec ( 1.021%) Dispersion ... 0 min, 0.002 sec ( 0.977%) classical contributions ... 0 min, 0.000 sec ( 0.092%) integral evaluation ... 0 min, 0.011 sec ( 7.103%) iterations ... 0 min, 0.118 sec ( 73.303%) molecular gradient ... 0 min, 0.027 sec ( 16.919%) printout ... 0 min, 0.001 sec ( 0.566%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -137.929830388491 Eh :: :: total w/o Gsasa/hb -137.886247104823 Eh :: :: gradient norm 0.092586555653 Eh/a0 :: :: HOMO-LUMO gap 1.665172412585 eV :: ::.................................................:: :: SCC energy -139.919944831444 Eh :: :: -> isotropic ES 0.178987074529 Eh :: :: -> anisotropic ES 0.003174421399 Eh :: :: -> anisotropic XC 0.115775260755 Eh :: :: -> dispersion -0.136258381718 Eh :: :: -> Gsolv -0.094236367081 Eh :: :: -> Gelec -0.050653083414 Eh :: :: -> Gsasa -0.048107163539 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.981645398755 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 273 : : ANC micro-cycles 20 : : degrees of freedom 267 : :.................................................: : 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 9.9302862573784206E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010046 0.010082 0.010210 0.010457 0.010482 0.010622 0.010650 0.010820 0.011012 0.011072 0.011316 Highest eigenvalues 2.069881 2.070204 2.072446 2.134444 2.136196 2.141396 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -139.9199448 -0.139920E+03 0.302E-04 1.67 0.0 T 2 -139.9199448 0.131044E-08 0.580E-04 1.67 18.1 T 3 -139.9199448 -0.281761E-08 0.109E-04 1.67 95.9 T SCC iter. ... 0 min, 0.023 sec gradient ... 0 min, 0.027 sec * total energy : -137.9298304 Eh change -0.6918100E-08 Eh gradient norm : 0.0925859 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3684467 α lambda -0.2101160E-01 maximum displ.: 0.1081640 α in ANC's #142, #70, #46, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -140.0313536 -0.140031E+03 0.174E-01 1.67 0.0 T 2 -140.0307706 0.583083E-03 0.221E-01 1.68 1.0 T 3 -140.0316803 -0.909718E-03 0.102E-01 1.68 1.0 T 4 -140.0315533 0.127019E-03 0.870E-02 1.69 1.0 T 5 -140.0317167 -0.163497E-03 0.225E-02 1.69 1.0 T 6 -140.0317386 -0.218653E-04 0.838E-03 1.69 1.3 T 7 -140.0317396 -0.102357E-05 0.516E-03 1.69 2.0 T 8 -140.0317399 -0.260788E-06 0.215E-03 1.69 4.9 T 9 -140.0317399 0.658670E-08 0.106E-03 1.69 9.9 T 10 -140.0317399 -0.434507E-07 0.512E-04 1.69 20.5 T 11 -140.0317399 -0.320733E-08 0.367E-04 1.69 28.5 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.028 sec * total energy : -137.9443194 Eh change -0.1448901E-01 Eh gradient norm : 0.0336980 Eh/α predicted -0.1193435E-01 ( -17.63%) displ. norm : 0.3809365 α lambda -0.6654155E-02 maximum displ.: 0.1299664 α in ANC's #21, #70, #46, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -140.0912985 -0.140091E+03 0.143E-01 1.69 0.0 T 2 -140.0909064 0.392098E-03 0.219E-01 1.70 1.0 T 3 -140.0915047 -0.598317E-03 0.631E-02 1.70 1.0 T 4 -140.0914672 0.375069E-04 0.652E-02 1.71 1.0 T 5 -140.0915115 -0.442651E-04 0.176E-02 1.71 1.0 T 6 -140.0915188 -0.729924E-05 0.853E-03 1.71 1.2 T 7 -140.0915191 -0.327726E-06 0.548E-03 1.71 1.9 T 8 -140.0915195 -0.461563E-06 0.155E-03 1.71 6.8 T 9 -140.0915196 -0.499345E-07 0.951E-04 1.71 11.0 T 10 -140.0915196 -0.154823E-07 0.426E-04 1.71 24.6 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.028 sec * total energy : -137.9484290 Eh change -0.4109636E-02 Eh gradient norm : 0.0103831 Eh/α predicted -0.3812331E-02 ( -7.23%) displ. norm : 0.3372511 α lambda -0.1799221E-02 maximum displ.: 0.1480746 α in ANC's #21, #32, #13, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -140.1001536 -0.140100E+03 0.100E-01 1.71 0.0 T 2 -140.0999859 0.167749E-03 0.162E-01 1.71 1.0 T 3 -140.1002402 -0.254359E-03 0.428E-02 1.71 1.0 T 4 -140.1002370 0.326566E-05 0.344E-02 1.72 1.0 T 5 -140.1002428 -0.587641E-05 0.132E-02 1.72 1.0 T 6 -140.1002450 -0.212644E-05 0.263E-03 1.72 4.0 T 7 -140.1002450 -0.919539E-08 0.252E-03 1.72 4.2 T 8 -140.1002451 -0.132922E-06 0.808E-04 1.72 13.0 T 9 -140.1002451 -0.172931E-07 0.534E-04 1.72 19.6 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.028 sec * total energy : -137.9497067 Eh change -0.1277612E-02 Eh gradient norm : 0.0091738 Eh/α predicted -0.1001957E-02 ( -21.58%) displ. norm : 0.4952457 α lambda -0.1838233E-02 maximum displ.: 0.1965511 α in ANC's #21, #15, #20, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -140.0995240 -0.140100E+03 0.132E-01 1.74 0.0 T 2 -140.0994493 0.746160E-04 0.158E-01 1.74 1.0 T 3 -140.0996261 -0.176765E-03 0.697E-02 1.74 1.0 T 4 -140.0996328 -0.670619E-05 0.469E-02 1.75 1.0 T 5 -140.0996413 -0.846819E-05 0.192E-02 1.75 1.0 T 6 -140.0996454 -0.413347E-05 0.351E-03 1.75 3.0 T 7 -140.0996456 -0.188647E-06 0.291E-03 1.75 3.6 T 8 -140.0996457 -0.142109E-06 0.114E-03 1.75 9.2 T 9 -140.0996458 -0.247085E-07 0.692E-04 1.75 15.1 T 10 -140.0996458 -0.102235E-07 0.408E-04 1.75 25.7 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.028 sec * total energy : -137.9503307 Eh change -0.6240391E-03 Eh gradient norm : 0.0120873 Eh/α predicted -0.1144655E-02 ( 83.43%) displ. norm : 0.2777421 α lambda -0.1290157E-02 maximum displ.: 0.1151904 α in ANC's #13, #21, #9, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -140.0958975 -0.140096E+03 0.782E-02 1.74 0.0 T 2 -140.0958950 0.251227E-05 0.854E-02 1.75 1.0 T 3 -140.0959296 -0.345697E-04 0.441E-02 1.74 1.0 T 4 -140.0959325 -0.290298E-05 0.237E-02 1.74 1.0 T 5 -140.0959347 -0.218021E-05 0.128E-02 1.74 1.0 T 6 -140.0959359 -0.118916E-05 0.203E-03 1.74 5.2 T 7 -140.0959359 -0.710751E-07 0.121E-03 1.74 8.6 T 8 -140.0959360 -0.241263E-07 0.844E-04 1.74 12.4 T 9 -140.0959360 -0.436654E-08 0.244E-04 1.74 43.0 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.028 sec * total energy : -137.9510656 Eh change -0.7348999E-03 Eh gradient norm : 0.0062637 Eh/α predicted -0.6948467E-03 ( -5.45%) displ. norm : 0.2110823 α lambda -0.3952007E-03 maximum displ.: 0.0998790 α in ANC's #13, #9, #15, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -140.0958193 -0.140096E+03 0.421E-02 1.75 0.0 T 2 -140.0958172 0.205363E-05 0.373E-02 1.75 1.0 T 3 -140.0958206 -0.336819E-05 0.289E-02 1.75 1.0 T 4 -140.0958211 -0.480865E-06 0.990E-03 1.75 1.1 T 5 -140.0958231 -0.200737E-05 0.323E-03 1.75 3.2 T 6 -140.0958233 -0.193930E-06 0.136E-03 1.75 7.7 T 7 -140.0958233 -0.213805E-07 0.567E-04 1.75 18.5 T 8 -140.0958233 -0.667879E-08 0.370E-04 1.75 28.3 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.028 sec * total energy : -137.9513804 Eh change -0.3147970E-03 Eh gradient norm : 0.0039115 Eh/α predicted -0.2064063E-03 ( -34.43%) displ. norm : 0.4000353 α lambda -0.5095479E-03 maximum displ.: 0.2089308 α in ANC's #13, #9, #15, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -140.0963566 -0.140096E+03 0.674E-02 1.75 0.0 T 2 -140.0963542 0.241747E-05 0.542E-02 1.75 1.0 T 3 -140.0963551 -0.884474E-06 0.512E-02 1.75 1.0 T 4 -140.0963603 -0.521373E-05 0.147E-02 1.76 1.0 T 5 -140.0963643 -0.402692E-05 0.416E-03 1.76 2.5 T 6 -140.0963645 -0.200022E-06 0.162E-03 1.76 6.5 T 7 -140.0963646 -0.547897E-07 0.776E-04 1.76 13.5 T 8 -140.0963646 -0.621020E-08 0.558E-04 1.76 18.8 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.028 sec * total energy : -137.9517235 Eh change -0.3430828E-03 Eh gradient norm : 0.0034880 Eh/α predicted -0.2955493E-03 ( -13.85%) displ. norm : 0.2886851 α lambda -0.2236598E-03 maximum displ.: 0.1653360 α in ANC's #13, #9, #15, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -140.0970319 -0.140097E+03 0.424E-02 1.76 0.0 T 2 -140.0970313 0.548546E-06 0.338E-02 1.76 1.0 T 3 -140.0970316 -0.255560E-06 0.309E-02 1.76 1.0 T 4 -140.0970339 -0.234751E-05 0.140E-02 1.76 1.0 T 5 -140.0970351 -0.117743E-05 0.293E-03 1.76 3.6 T 6 -140.0970352 -0.103881E-06 0.779E-04 1.76 13.5 T 7 -140.0970352 -0.107559E-07 0.541E-04 1.76 19.4 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.028 sec * total energy : -137.9519009 Eh change -0.1773818E-03 Eh gradient norm : 0.0035062 Eh/α predicted -0.1211501E-03 ( -31.70%) displ. norm : 0.3270399 α lambda -0.2608807E-03 maximum displ.: 0.1888005 α in ANC's #13, #9, #11, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -140.0981477 -0.140098E+03 0.475E-02 1.76 0.0 T 2 -140.0981468 0.901385E-06 0.388E-02 1.76 1.0 T 3 -140.0981491 -0.232008E-05 0.293E-02 1.76 1.0 T 4 -140.0981507 -0.155723E-05 0.168E-02 1.76 1.0 T 5 -140.0981522 -0.152748E-05 0.367E-03 1.76 2.9 T 6 -140.0981523 -0.144210E-06 0.807E-04 1.76 13.0 T 7 -140.0981523 -0.618456E-08 0.618E-04 1.76 17.0 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.028 sec * total energy : -137.9521174 Eh change -0.2165334E-03 Eh gradient norm : 0.0033247 Eh/α predicted -0.1443972E-03 ( -33.31%) displ. norm : 0.4061332 α lambda -0.3017505E-03 maximum displ.: 0.2304773 α in ANC's #13, #9, #11, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -140.0978519 -0.140098E+03 0.629E-02 1.76 0.0 T 2 -140.0978489 0.293591E-05 0.552E-02 1.76 1.0 T 3 -140.0978565 -0.757057E-05 0.346E-02 1.76 1.0 T 4 -140.0978579 -0.136606E-05 0.164E-02 1.76 1.0 T 5 -140.0978596 -0.173484E-05 0.413E-03 1.76 2.5 T 6 -140.0978598 -0.152078E-06 0.113E-03 1.76 9.3 T 7 -140.0978598 -0.119882E-07 0.836E-04 1.76 12.5 T 8 -140.0978598 -0.385455E-08 0.367E-04 1.76 28.5 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.028 sec * total energy : -137.9523521 Eh change -0.2347522E-03 Eh gradient norm : 0.0029568 Eh/α predicted -0.1757637E-03 ( -25.13%) displ. norm : 0.3842350 α lambda -0.2102079E-03 maximum displ.: 0.2125868 α in ANC's #13, #9, #11, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -140.0970509 -0.140097E+03 0.624E-02 1.76 0.0 T 2 -140.0970481 0.272673E-05 0.553E-02 1.76 1.0 T 3 -140.0970552 -0.703508E-05 0.334E-02 1.76 1.0 T 4 -140.0970564 -0.124993E-05 0.133E-02 1.76 1.0 T 5 -140.0970578 -0.132973E-05 0.353E-03 1.76 3.0 T 6 -140.0970579 -0.959181E-07 0.114E-03 1.76 9.2 T 7 -140.0970579 -0.128161E-07 0.890E-04 1.76 11.8 T 8 -140.0970579 -0.537295E-08 0.347E-04 1.76 30.2 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.028 sec * total energy : -137.9525066 Eh change -0.1544495E-03 Eh gradient norm : 0.0027477 Eh/α predicted -0.1206215E-03 ( -21.90%) displ. norm : 0.3106597 α lambda -0.1216350E-03 maximum displ.: 0.1658232 α in ANC's #13, #9, #8, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -140.0968275 -0.140097E+03 0.518E-02 1.76 0.0 T 2 -140.0968253 0.217950E-05 0.461E-02 1.76 1.0 T 3 -140.0968299 -0.465540E-05 0.283E-02 1.76 1.0 T 4 -140.0968310 -0.106579E-05 0.831E-03 1.76 1.3 T 5 -140.0968319 -0.879969E-06 0.254E-03 1.76 4.1 T 6 -140.0968319 -0.655256E-07 0.129E-03 1.76 8.1 T 7 -140.0968320 -0.910126E-08 0.708E-04 1.76 14.8 T 8 -140.0968320 -0.175760E-08 0.241E-04 1.76 43.5 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.028 sec * total energy : -137.9525952 Eh change -0.8859758E-04 Eh gradient norm : 0.0023187 Eh/α predicted -0.6668885E-04 ( -24.73%) displ. norm : 0.2439251 α lambda -0.8255822E-04 maximum displ.: 0.1170883 α in ANC's #13, #9, #8, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -140.0975600 -0.140098E+03 0.417E-02 1.75 0.0 T 2 -140.0975586 0.142361E-05 0.355E-02 1.75 1.0 T 3 -140.0975610 -0.234154E-05 0.241E-02 1.76 1.0 T 4 -140.0975620 -0.108445E-05 0.874E-03 1.76 1.2 T 5 -140.0975628 -0.721771E-06 0.199E-03 1.76 5.3 T 6 -140.0975628 -0.425064E-07 0.964E-04 1.76 10.9 T 7 -140.0975628 -0.679955E-08 0.592E-04 1.76 17.7 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.028 sec * total energy : -137.9526565 Eh change -0.6134004E-04 Eh gradient norm : 0.0018805 Eh/α predicted -0.4373571E-04 ( -28.70%) displ. norm : 0.2977892 α lambda -0.6973986E-04 maximum displ.: 0.1311711 α in ANC's #8, #3, #11, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -140.0989258 -0.140099E+03 0.536E-02 1.75 0.0 T 2 -140.0989231 0.270302E-05 0.428E-02 1.75 1.0 T 3 -140.0989243 -0.116527E-05 0.353E-02 1.75 1.0 T 4 -140.0989285 -0.419359E-05 0.164E-02 1.75 1.0 T 5 -140.0989302 -0.171302E-05 0.321E-03 1.75 3.3 T 6 -140.0989303 -0.102676E-06 0.112E-03 1.75 9.3 T 7 -140.0989303 -0.133492E-07 0.865E-04 1.75 12.1 T 8 -140.0989303 -0.128284E-08 0.235E-04 1.75 44.6 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.028 sec * total energy : -137.9527249 Eh change -0.6838771E-04 Eh gradient norm : 0.0024983 Eh/α predicted -0.3624819E-04 ( -47.00%) displ. norm : 0.1222655 α lambda -0.4440609E-04 maximum displ.: 0.0548746 α in ANC's #3, #8, #15, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -140.0989435 -0.140099E+03 0.224E-02 1.75 0.0 T 2 -140.0989434 0.751530E-07 0.170E-02 1.75 1.0 T 3 -140.0989434 0.330427E-07 0.153E-02 1.75 1.0 T 4 -140.0989439 -0.522531E-06 0.428E-03 1.75 2.4 T 5 -140.0989441 -0.143940E-06 0.143E-03 1.75 7.3 T 6 -140.0989441 -0.125746E-07 0.379E-04 1.75 27.7 T 7 -140.0989441 -0.613085E-09 0.283E-04 1.75 37.0 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.028 sec * total energy : -137.9527629 Eh change -0.3801402E-04 Eh gradient norm : 0.0019328 Eh/α predicted -0.2253986E-04 ( -40.71%) displ. norm : 0.3655366 α lambda -0.8415468E-04 maximum displ.: 0.1661479 α in ANC's #3, #8, #15, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -140.0983640 -0.140098E+03 0.670E-02 1.75 0.0 T 2 -140.0983635 0.494463E-06 0.512E-02 1.75 1.0 T 3 -140.0983632 0.347661E-06 0.476E-02 1.75 1.0 T 4 -140.0983673 -0.405928E-05 0.149E-02 1.75 1.0 T 5 -140.0983689 -0.164202E-05 0.456E-03 1.75 2.3 T 6 -140.0983690 -0.133009E-06 0.115E-03 1.75 9.1 T 7 -140.0983690 -0.712490E-08 0.814E-04 1.75 12.9 T 8 -140.0983690 -0.851341E-08 0.520E-04 1.75 20.2 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.028 sec * total energy : -137.9528331 Eh change -0.7012763E-04 Eh gradient norm : 0.0020817 Eh/α predicted -0.4457702E-04 ( -36.43%) displ. norm : 0.1027168 α lambda -0.2755137E-04 maximum displ.: 0.0528737 α in ANC's #3, #8, #15, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -140.0983130 -0.140098E+03 0.174E-02 1.75 0.0 T 2 -140.0983129 0.122735E-06 0.147E-02 1.75 1.0 T 3 -140.0983131 -0.138952E-06 0.118E-02 1.75 1.0 T 4 -140.0983133 -0.228550E-06 0.200E-03 1.75 5.2 T 5 -140.0983133 -0.523374E-07 0.728E-04 1.75 14.4 T 6 -140.0983133 -0.348624E-08 0.345E-04 1.75 30.4 T SCC iter. ... 0 min, 0.045 sec gradient ... 0 min, 0.028 sec * total energy : -137.9528557 Eh change -0.2260369E-04 Eh gradient norm : 0.0018977 Eh/α predicted -0.1392161E-04 ( -38.41%) displ. norm : 0.3036645 α lambda -0.5665631E-04 maximum displ.: 0.1573733 α in ANC's #3, #15, #6, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -140.0980724 -0.140098E+03 0.517E-02 1.74 0.0 T 2 -140.0980709 0.153434E-05 0.441E-02 1.74 1.0 T 3 -140.0980723 -0.145423E-05 0.347E-02 1.74 1.0 T 4 -140.0980743 -0.196932E-05 0.775E-03 1.74 1.4 T 5 -140.0980748 -0.514221E-06 0.173E-03 1.74 6.1 T 6 -140.0980748 -0.292826E-07 0.106E-03 1.74 9.9 T 7 -140.0980749 -0.110876E-07 0.674E-04 1.74 15.5 T 8 -140.0980749 -0.191997E-08 0.203E-04 1.74 51.6 T SCC iter. ... 0 min, 0.061 sec gradient ... 0 min, 0.028 sec * total energy : -137.9529084 Eh change -0.5273462E-04 Eh gradient norm : 0.0018580 Eh/α predicted -0.2949314E-04 ( -44.07%) displ. norm : 0.1437465 α lambda -0.2084285E-04 maximum displ.: 0.0820796 α in ANC's #3, #20, #6, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -140.0977075 -0.140098E+03 0.238E-02 1.74 0.0 T 2 -140.0977066 0.878299E-06 0.201E-02 1.74 1.0 T 3 -140.0977072 -0.517653E-06 0.169E-02 1.74 1.0 T 4 -140.0977080 -0.842395E-06 0.843E-03 1.74 1.2 T 5 -140.0977083 -0.347447E-06 0.149E-03 1.74 7.0 T 6 -140.0977084 -0.279061E-07 0.486E-04 1.74 21.6 T 7 -140.0977084 -0.319989E-08 0.324E-04 1.74 32.3 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.027 sec * total energy : -137.9529324 Eh change -0.2398509E-04 Eh gradient norm : 0.0012742 Eh/α predicted -0.1052138E-04 ( -56.13%) displ. norm : 0.1630250 α lambda -0.2181896E-04 maximum displ.: 0.0962644 α in ANC's #3, #7, #6, ... * RMSD in coord.: 0.4271903 α energy gain -0.2310199E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9136816169133231E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010047 0.010108 0.010263 0.010297 0.010572 0.010755 0.010828 0.011076 0.011162 0.011386 0.011514 Highest eigenvalues 2.164397 2.164515 2.165107 2.259153 2.259273 2.260341 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -140.0984462 -0.140098E+03 0.270E-02 1.74 0.0 T 2 -140.0984459 0.291961E-06 0.224E-02 1.74 1.0 T 3 -140.0984465 -0.532600E-06 0.166E-02 1.74 1.0 T 4 -140.0984470 -0.483664E-06 0.443E-03 1.74 2.4 T 5 -140.0984471 -0.165616E-06 0.138E-03 1.74 7.6 T 6 -140.0984471 -0.108860E-07 0.419E-04 1.74 25.0 T 7 -140.0984471 -0.155239E-08 0.342E-04 1.74 30.7 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.028 sec * total energy : -137.9529543 Eh change -0.2196203E-04 Eh gradient norm : 0.0009949 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0309051 α lambda -0.1029313E-05 maximum displ.: 0.0182457 α in ANC's #3, #6, #16, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -140.0982141 -0.140098E+03 0.832E-03 1.74 0.0 T 2 -140.0982139 0.157385E-06 0.687E-03 1.74 1.5 T 3 -140.0982140 -0.642096E-07 0.661E-03 1.74 1.6 T 4 -140.0982143 -0.264716E-06 0.307E-03 1.74 3.4 T 5 -140.0982143 -0.504646E-07 0.115E-03 1.74 9.1 T 6 -140.0982143 -0.851446E-08 0.248E-04 1.74 42.3 T 7 -140.0982143 -0.615898E-09 0.155E-04 1.74 67.6 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.028 sec * total energy : -137.9529614 Eh change -0.7048025E-05 Eh gradient norm : 0.0006317 Eh/α predicted -0.3614807E-05 ( -48.71%) displ. norm : 0.0838225 α lambda -0.1393647E-04 maximum displ.: 0.0466898 α in ANC's #3, #6, #16, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -140.0978730 -0.140098E+03 0.212E-02 1.74 0.0 T 2 -140.0978730 -0.311503E-07 0.173E-02 1.74 1.0 T 3 -140.0978734 -0.366753E-06 0.141E-02 1.74 1.0 T 4 -140.0978737 -0.280591E-06 0.374E-03 1.74 2.8 T 5 -140.0978739 -0.189154E-06 0.198E-03 1.74 5.3 T 6 -140.0978739 -0.177735E-07 0.373E-04 1.74 28.1 T 7 -140.0978739 0.585430E-09 0.389E-04 1.74 26.9 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.028 sec * total energy : -137.9529691 Eh change -0.7708566E-05 Eh gradient norm : 0.0020502 Eh/α predicted -0.6990294E-05 ( -9.32%) displ. norm : 0.0581525 α lambda -0.1639907E-04 maximum displ.: 0.0335329 α in ANC's #3, #6, #16, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -140.0979894 -0.140098E+03 0.138E-02 1.74 0.0 T 2 -140.0979895 -0.465843E-07 0.923E-03 1.74 1.1 T 3 -140.0979892 0.258977E-06 0.110E-02 1.74 1.0 T 4 -140.0979896 -0.365384E-06 0.196E-03 1.74 5.3 T 5 -140.0979896 -0.492800E-07 0.862E-04 1.74 12.2 T 6 -140.0979896 -0.377824E-08 0.237E-04 1.74 44.2 T SCC iter. ... 0 min, 0.045 sec gradient ... 0 min, 0.028 sec * total energy : -137.9529807 Eh change -0.1163688E-04 Eh gradient norm : 0.0016094 Eh/α predicted -0.8232160E-05 ( -29.26%) displ. norm : 0.1002449 α lambda -0.1284452E-04 maximum displ.: 0.0614416 α in ANC's #3, #6, #16, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -140.0986072 -0.140099E+03 0.224E-02 1.74 0.0 T 2 -140.0986073 -0.999107E-07 0.138E-02 1.74 1.0 T 3 -140.0986050 0.229482E-05 0.196E-02 1.74 1.0 T 4 -140.0986075 -0.249830E-05 0.406E-03 1.74 2.6 T 5 -140.0986076 -0.140370E-06 0.130E-03 1.74 8.0 T 6 -140.0986076 -0.105556E-07 0.421E-04 1.74 24.9 T 7 -140.0986076 -0.331340E-09 0.282E-04 1.74 37.2 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.028 sec * total energy : -137.9529931 Eh change -0.1235520E-04 Eh gradient norm : 0.0010326 Eh/α predicted -0.6452553E-05 ( -47.77%) displ. norm : 0.0804168 α lambda -0.8272589E-05 maximum displ.: 0.0513716 α in ANC's #3, #6, #4, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -140.0987886 -0.140099E+03 0.176E-02 1.74 0.0 T 2 -140.0987886 -0.495625E-07 0.111E-02 1.74 1.0 T 3 -140.0987878 0.789023E-06 0.133E-02 1.74 1.0 T 4 -140.0987887 -0.895235E-06 0.289E-03 1.74 3.6 T 5 -140.0987888 -0.560179E-07 0.580E-04 1.74 18.1 T 6 -140.0987888 -0.192301E-08 0.285E-04 1.74 36.8 T SCC iter. ... 0 min, 0.045 sec gradient ... 0 min, 0.028 sec * total energy : -137.9530036 Eh change -0.1053537E-04 Eh gradient norm : 0.0008753 Eh/α predicted -0.4148393E-05 ( -60.62%) displ. norm : 0.1201517 α lambda -0.1202044E-04 maximum displ.: 0.0771354 α in ANC's #3, #6, #4, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -140.0986485 -0.140099E+03 0.259E-02 1.74 0.0 T 2 -140.0986485 0.427026E-07 0.176E-02 1.74 1.0 T 3 -140.0986476 0.881960E-06 0.195E-02 1.74 1.0 T 4 -140.0986489 -0.132300E-05 0.318E-03 1.74 3.3 T 5 -140.0986490 -0.885764E-07 0.655E-04 1.74 16.0 T 6 -140.0986490 -0.536755E-08 0.422E-04 1.74 24.8 T SCC iter. ... 0 min, 0.047 sec gradient ... 0 min, 0.028 sec * total energy : -137.9530177 Eh change -0.1405180E-04 Eh gradient norm : 0.0008329 Eh/α predicted -0.6050547E-05 ( -56.94%) displ. norm : 0.1270599 α lambda -0.9316436E-05 maximum displ.: 0.0835564 α in ANC's #3, #6, #4, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -140.0983982 -0.140098E+03 0.260E-02 1.74 0.0 T 2 -140.0983979 0.291139E-06 0.187E-02 1.74 1.0 T 3 -140.0983971 0.846508E-06 0.199E-02 1.74 1.0 T 4 -140.0983985 -0.146110E-05 0.743E-03 1.74 1.4 T 5 -140.0983987 -0.203871E-06 0.915E-04 1.74 11.5 T 6 -140.0983987 -0.508595E-08 0.684E-04 1.74 15.3 T SCC iter. ... 0 min, 0.045 sec gradient ... 0 min, 0.028 sec * total energy : -137.9530287 Eh change -0.1099841E-04 Eh gradient norm : 0.0007632 Eh/α predicted -0.4696015E-05 ( -57.30%) displ. norm : 0.1017194 α lambda -0.6669889E-05 maximum displ.: 0.0687998 α in ANC's #3, #6, #4, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -140.0983695 -0.140098E+03 0.187E-02 1.74 0.0 T 2 -140.0983694 0.120640E-06 0.138E-02 1.74 1.0 T 3 -140.0983693 0.108392E-06 0.128E-02 1.74 1.0 T 4 -140.0983697 -0.458274E-06 0.247E-03 1.74 4.2 T 5 -140.0983698 -0.355744E-07 0.409E-04 1.74 25.6 T 6 -140.0983698 0.140204E-09 0.261E-04 1.74 40.1 T SCC iter. ... 0 min, 0.045 sec gradient ... 0 min, 0.028 sec * total energy : -137.9530374 Eh change -0.8767126E-05 Eh gradient norm : 0.0005742 Eh/α predicted -0.3351538E-05 ( -61.77%) displ. norm : 0.0973816 α lambda -0.6974900E-05 maximum displ.: 0.0668765 α in ANC's #3, #6, #4, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -140.0984497 -0.140098E+03 0.159E-02 1.74 0.0 T 2 -140.0984496 0.115646E-06 0.127E-02 1.74 1.0 T 3 -140.0984497 -0.124956E-06 0.988E-03 1.74 1.1 T 4 -140.0984499 -0.177298E-06 0.232E-03 1.74 4.5 T 5 -140.0984499 -0.523727E-07 0.545E-04 1.74 19.2 T 6 -140.0984499 -0.166392E-08 0.339E-04 1.74 30.9 T SCC iter. ... 0 min, 0.045 sec gradient ... 0 min, 0.028 sec * total energy : -137.9530469 Eh change -0.9496727E-05 Eh gradient norm : 0.0003654 Eh/α predicted -0.3504434E-05 ( -63.10%) displ. norm : 0.1214426 α lambda -0.8878888E-05 maximum displ.: 0.0830145 α in ANC's #3, #6, #4, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -140.0984718 -0.140098E+03 0.182E-02 1.74 0.0 T 2 -140.0984716 0.161112E-06 0.153E-02 1.74 1.0 T 3 -140.0984719 -0.292728E-06 0.107E-02 1.74 1.0 T 4 -140.0984720 -0.137593E-06 0.261E-03 1.74 4.0 T 5 -140.0984721 -0.834144E-07 0.739E-04 1.74 14.2 T 6 -140.0984721 -0.326000E-08 0.363E-04 1.74 28.9 T SCC iter. ... 0 min, 0.045 sec gradient ... 0 min, 0.028 sec * total energy : -137.9530587 Eh change -0.1179008E-04 Eh gradient norm : 0.0004661 Eh/α predicted -0.4469175E-05 ( -62.09%) displ. norm : 0.1505344 α lambda -0.1012806E-04 maximum displ.: 0.1024965 α in ANC's #3, #6, #4, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -140.0984874 -0.140098E+03 0.215E-02 1.73 0.0 T 2 -140.0984871 0.255908E-06 0.184E-02 1.73 1.0 T 3 -140.0984876 -0.430003E-06 0.127E-02 1.73 1.0 T 4 -140.0984877 -0.125612E-06 0.477E-03 1.73 2.2 T 5 -140.0984879 -0.185736E-06 0.883E-04 1.73 11.9 T 6 -140.0984879 -0.809794E-08 0.408E-04 1.73 25.7 T SCC iter. ... 0 min, 0.046 sec gradient ... 0 min, 0.028 sec * total energy : -137.9530718 Eh change -0.1303487E-04 Eh gradient norm : 0.0005666 Eh/α predicted -0.5116012E-05 ( -60.75%) displ. norm : 0.1560947 α lambda -0.9319476E-05 maximum displ.: 0.1069804 α in ANC's #3, #6, #4, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -140.0984768 -0.140098E+03 0.217E-02 1.73 0.0 T 2 -140.0984767 0.183926E-06 0.183E-02 1.73 1.0 T 3 -140.0984770 -0.382847E-06 0.128E-02 1.73 1.0 T 4 -140.0984772 -0.181959E-06 0.269E-03 1.73 3.9 T 5 -140.0984773 -0.104659E-06 0.712E-04 1.73 14.7 T 6 -140.0984773 -0.191056E-08 0.337E-04 1.73 31.1 T SCC iter. ... 0 min, 0.045 sec gradient ... 0 min, 0.028 sec * total energy : -137.9530837 Eh change -0.1189441E-04 Eh gradient norm : 0.0005257 Eh/α predicted -0.4712440E-05 ( -60.38%) displ. norm : 0.1293820 α lambda -0.7129084E-05 maximum displ.: 0.0902572 α in ANC's #3, #6, #4, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -140.0984396 -0.140098E+03 0.173E-02 1.73 0.0 T 2 -140.0984395 0.108690E-06 0.144E-02 1.73 1.0 T 3 -140.0984397 -0.185076E-06 0.107E-02 1.73 1.0 T 4 -140.0984398 -0.146142E-06 0.216E-03 1.73 4.8 T 5 -140.0984399 -0.688625E-07 0.587E-04 1.73 17.9 T 6 -140.0984399 -0.139224E-08 0.370E-04 1.73 28.3 T SCC iter. ... 0 min, 0.045 sec gradient ... 0 min, 0.028 sec * total energy : -137.9530931 Eh change -0.9430822E-05 Eh gradient norm : 0.0003805 Eh/α predicted -0.3592503E-05 ( -61.91%) displ. norm : 0.1094787 α lambda -0.6300540E-05 maximum displ.: 0.0777467 α in ANC's #3, #6, #4, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -140.0984814 -0.140098E+03 0.141E-02 1.73 0.0 T 2 -140.0984813 0.570031E-07 0.114E-02 1.73 1.0 T 3 -140.0984814 -0.704301E-07 0.911E-03 1.73 1.2 T 4 -140.0984815 -0.132748E-06 0.164E-03 1.73 6.4 T 5 -140.0984815 -0.369959E-07 0.505E-04 1.73 20.7 T 6 -140.0984815 -0.198634E-08 0.278E-04 1.73 37.7 T SCC iter. ... 0 min, 0.045 sec gradient ... 0 min, 0.028 sec * total energy : -137.9531017 Eh change -0.8588750E-05 Eh gradient norm : 0.0002809 Eh/α predicted -0.3168301E-05 ( -63.11%) displ. norm : 0.1046252 α lambda -0.6403781E-05 maximum displ.: 0.0752413 α in ANC's #3, #6, #4, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -140.0985026 -0.140099E+03 0.136E-02 1.73 0.0 T 2 -140.0985025 0.951414E-07 0.106E-02 1.73 1.0 T 3 -140.0985024 0.858329E-07 0.100E-02 1.73 1.0 T 4 -140.0985027 -0.303694E-06 0.390E-03 1.73 2.7 T 5 -140.0985027 -0.717694E-07 0.809E-04 1.73 13.0 T 6 -140.0985028 -0.847322E-08 0.278E-04 1.73 37.7 T SCC iter. ... 0 min, 0.045 sec gradient ... 0 min, 0.028 sec * total energy : -137.9531104 Eh change -0.8720187E-05 Eh gradient norm : 0.0002330 Eh/α predicted -0.3218871E-05 ( -63.09%) displ. norm : 0.1063204 α lambda -0.6447383E-05 maximum displ.: 0.0769387 α in ANC's #3, #6, #4, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -140.0984734 -0.140098E+03 0.138E-02 1.73 0.0 T 2 -140.0984733 0.523169E-07 0.103E-02 1.73 1.0 T 3 -140.0984732 0.125680E-06 0.102E-02 1.73 1.0 T 4 -140.0984735 -0.308128E-06 0.213E-03 1.73 4.9 T 5 -140.0984735 -0.489822E-07 0.558E-04 1.73 18.8 T 6 -140.0984735 -0.450271E-08 0.205E-04 1.73 51.2 T SCC iter. ... 0 min, 0.046 sec gradient ... 0 min, 0.028 sec * total energy : -137.9531191 Eh change -0.8752312E-05 Eh gradient norm : 0.0002737 Eh/α predicted -0.3241096E-05 ( -62.97%) displ. norm : 0.1047809 α lambda -0.6003018E-05 maximum displ.: 0.0760731 α in ANC's #3, #9, #4, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -140.0985187 -0.140099E+03 0.137E-02 1.73 0.0 T 2 -140.0985186 0.854238E-07 0.103E-02 1.73 1.0 T 3 -140.0985185 0.151384E-06 0.102E-02 1.73 1.0 T 4 -140.0985188 -0.380967E-06 0.246E-03 1.73 4.3 T 5 -140.0985189 -0.544281E-07 0.682E-04 1.73 15.4 T 6 -140.0985189 -0.517733E-08 0.247E-04 1.73 42.4 T SCC iter. ... 0 min, 0.045 sec gradient ... 0 min, 0.028 sec * total energy : -137.9531272 Eh change -0.8101012E-05 Eh gradient norm : 0.0002916 Eh/α predicted -0.3020853E-05 ( -62.71%) displ. norm : 0.0960228 α lambda -0.5288006E-05 maximum displ.: 0.0698137 α in ANC's #3, #9, #10, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -140.0985445 -0.140099E+03 0.126E-02 1.73 0.0 T 2 -140.0985444 0.915072E-07 0.958E-03 1.73 1.1 T 3 -140.0985443 0.698670E-07 0.895E-03 1.73 1.2 T 4 -140.0985446 -0.298888E-06 0.152E-03 1.73 6.9 T 5 -140.0985447 -0.322356E-07 0.537E-04 1.73 19.5 T 6 -140.0985447 -0.235985E-08 0.234E-04 1.73 44.9 T SCC iter. ... 0 min, 0.046 sec gradient ... 0 min, 0.028 sec * total energy : -137.9531344 Eh change -0.7188004E-05 Eh gradient norm : 0.0002837 Eh/α predicted -0.2658190E-05 ( -63.02%) displ. norm : 0.0928053 α lambda -0.5026684E-05 maximum displ.: 0.0672228 α in ANC's #3, #9, #10, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -140.0985395 -0.140099E+03 0.122E-02 1.73 0.0 T 2 -140.0985394 0.103131E-06 0.962E-03 1.73 1.1 T 3 -140.0985395 -0.284820E-07 0.820E-03 1.73 1.3 T 4 -140.0985397 -0.213460E-06 0.152E-03 1.73 6.9 T 5 -140.0985397 -0.208537E-07 0.455E-04 1.73 23.0 T 6 -140.0985397 -0.979043E-09 0.204E-04 1.73 51.3 T SCC iter. ... 0 min, 0.046 sec gradient ... 0 min, 0.028 sec * total energy : -137.9531414 Eh change -0.6968519E-05 Eh gradient norm : 0.0002223 Eh/α predicted -0.2527172E-05 ( -63.73%) displ. norm : 0.0947278 α lambda -0.5070852E-05 maximum displ.: 0.0683492 α in ANC's #3, #10, #8, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -140.0985789 -0.140099E+03 0.123E-02 1.73 0.0 T 2 -140.0985788 0.142400E-06 0.102E-02 1.73 1.0 T 3 -140.0985789 -0.116882E-06 0.794E-03 1.73 1.3 T 4 -140.0985791 -0.173681E-06 0.169E-03 1.73 6.2 T 5 -140.0985791 -0.273149E-07 0.440E-04 1.73 23.8 T 6 -140.0985791 -0.199714E-08 0.199E-04 1.73 52.6 T SCC iter. ... 0 min, 0.046 sec gradient ... 0 min, 0.028 sec * total energy : -137.9531485 Eh change -0.7127117E-05 Eh gradient norm : 0.0001828 Eh/α predicted -0.2548853E-05 ( -64.24%) displ. norm : 0.1020487 α lambda -0.5419601E-05 maximum displ.: 0.0733110 α in ANC's #3, #10, #8, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -140.0985900 -0.140099E+03 0.130E-02 1.73 0.0 T 2 -140.0985898 0.167289E-06 0.108E-02 1.73 1.0 T 3 -140.0985899 -0.121824E-06 0.855E-03 1.73 1.2 T 4 -140.0985901 -0.178997E-06 0.317E-03 1.73 3.3 T 5 -140.0985901 -0.523052E-07 0.444E-04 1.73 23.6 T 6 -140.0985902 -0.220030E-08 0.252E-04 1.73 41.6 T SCC iter. ... 0 min, 0.045 sec gradient ... 0 min, 0.028 sec * total energy : -137.9531561 Eh change -0.7572806E-05 Eh gradient norm : 0.0001816 Eh/α predicted -0.2723937E-05 ( -64.03%) displ. norm : 0.1106432 α lambda -0.5721108E-05 maximum displ.: 0.0791779 α in ANC's #3, #10, #8, ... * RMSD in coord.: 0.2107304 α energy gain -0.2237290E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9211068382838424E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010043 0.010124 0.010273 0.010300 0.010540 0.010767 0.010817 0.011081 0.011110 0.011414 0.011543 Highest eigenvalues 2.164288 2.164754 2.164967 2.259447 2.260324 2.260576 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -140.0985605 -0.140099E+03 0.138E-02 1.72 0.0 T 2 -140.0985604 0.182827E-06 0.115E-02 1.72 1.0 T 3 -140.0985605 -0.139008E-06 0.903E-03 1.72 1.2 T 4 -140.0985607 -0.190972E-06 0.336E-03 1.73 3.1 T 5 -140.0985608 -0.622331E-07 0.454E-04 1.73 23.1 T 6 -140.0985608 -0.255696E-08 0.271E-04 1.73 38.7 T SCC iter. ... 0 min, 0.045 sec gradient ... 0 min, 0.028 sec * total energy : -137.9531641 Eh change -0.7984236E-05 Eh gradient norm : 0.0001963 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0164458 α lambda -0.4888055E-07 maximum displ.: 0.0118127 α in ANC's #3, #5, #1, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -140.0985989 -0.140099E+03 0.260E-03 1.72 0.0 T 2 -140.0985989 0.339111E-08 0.193E-03 1.72 5.4 T 3 -140.0985989 0.118841E-07 0.218E-03 1.72 4.8 T 4 -140.0985989 -0.185102E-07 0.672E-04 1.72 15.6 T 5 -140.0985989 -0.482839E-08 0.901E-05 1.72 116.4 T SCC iter. ... 0 min, 0.038 sec gradient ... 0 min, 0.028 sec * total energy : -137.9531661 Eh change -0.2010532E-05 Eh gradient norm : 0.0001445 Eh/α predicted -0.7049963E-06 ( -64.93%) displ. norm : 0.0664429 α lambda -0.5263652E-05 maximum displ.: 0.0405768 α in ANC's #3, #5, #1, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 44 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0233357 Eh -14.6434 kcal/mol total RMSD : 0.5504396 a0 0.2913 Å total power (kW/mol): -1.3924523 (step) -14.4892 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 4.229 sec optimizer setup ... 0 min, 0.001 sec ( 0.027%) model hessian ... 0 min, 0.192 sec ( 4.546%) ANC generation ... 0 min, 0.016 sec ( 0.386%) coordinate transformation ... 0 min, 0.003 sec ( 0.064%) single point calculation ... 0 min, 3.983 sec ( 94.198%) optimization log ... 0 min, 0.015 sec ( 0.347%) hessian update ... 0 min, 0.002 sec ( 0.045%) rational function ... 0 min, 0.009 sec ( 0.203%) ================ final structure: ================ 91 xtb: 6.5.1 (b24c23e) N -2.70981667354698 4.06179351860662 7.24252413072086 Mo -2.19960493665802 2.26549246321166 6.80388666242006 N -2.00534216284099 1.06860492597283 8.26689051385791 C -1.03419200432185 1.19974983773184 9.34164022979512 C -0.47553712950304 2.62036776105959 9.27996567989596 N -0.40480409140189 3.01824087859290 7.86642097854875 C -0.38390939760024 4.48210219907939 7.74432833482663 C -1.81097604310663 4.99402492673675 7.90798999115761 C 0.78601421788276 2.43197309885308 7.23343069241026 C 0.57405700924286 2.44165339114301 5.72090757087063 N -0.83876873400169 2.21469990068624 5.48408681717892 H -1.88914659436551 5.99444082438746 7.45948211459790 H -2.08759271916614 5.09527949772182 8.97028762402158 H -0.03115634256822 4.74526204919883 6.74217971975814 H 0.29053849891763 4.93428998833550 8.48234464297129 H 1.18247832648628 1.65232872502432 5.25971937586299 H 0.88758970214740 3.39765731741290 5.27120162996352 H 0.87954508094159 1.39368439142880 7.56853735095579 H 1.69506107024981 2.97641884825806 7.51805268457346 H -1.50571792797991 1.03528919188970 10.31921695974977 H -0.23972169562792 0.44417953466587 9.23195099772606 H -1.16708269346479 3.29372340510691 9.79611808903752 H 0.50688449837903 2.69118980225617 9.76303516372191 C -4.00314885465763 4.70653788531511 7.02934431795425 C -5.00817711122050 3.79414651393380 6.40139284643330 C -5.48759702815759 3.97915101053088 5.16978104390520 C -6.45397413810853 3.08928897580846 4.53601784581951 N -6.40620801352471 1.80855041784171 4.87186619561261 C -7.26422916458614 0.97701849473829 4.27801046317937 N -8.17949644337287 1.27601005626869 3.40520340902728 C -8.26784114769325 2.57179650188994 3.03181635611944 C -9.24232804958293 2.94812595461716 2.08658963822813 C -9.34922547674079 4.25572768012197 1.70200677342460 C -8.50087871271262 5.23316304393841 2.24845451119046 C -7.54649639144342 4.89746985484347 3.16926524607700 C -7.39781795510527 3.55714289529175 3.57883890892104 C -1.14011446119796 1.81040306402305 4.11467316784160 C -1.48642211878720 0.35524483327069 4.11237372530678 C -2.55122895390744 -0.23324119346315 3.55553830311550 C -3.62592891911292 0.40141740575451 2.80884373297382 N -3.48102501232063 1.66143597194855 2.42731456813658 C -4.45335712430908 2.22312069893882 1.71113538900478 N -5.53815866798897 1.65638909043802 1.26982503722184 C -5.74058107354591 0.36988716681549 1.63312111870111 C -6.90379051165222 -0.28495298690800 1.18181932317863 C -7.16322013133177 -1.56690227160132 1.57759850207758 C -6.27622492350321 -2.23796424402166 2.43385094492361 C -5.12833813073453 -1.63321890512841 2.86880967479627 C -4.81348278392668 -0.31947893909812 2.46768341116968 C -2.98245453144903 0.01201919074798 8.51181423256905 C -4.26045275853865 0.63860363692788 8.97338345630563 C -5.50836126610977 0.31646497773719 8.61461052233003 C -5.91014523345929 -0.73472624806810 7.69517768453336 N -5.00442684035341 -1.62664961982661 7.32583952344430 C -5.37378013497569 -2.60005339302171 6.49402694850706 N -6.56002839992582 -2.81057326848261 6.00357682929282 C -7.52606022031760 -1.92960951913669 6.34864718977239 C -8.82454411910706 -2.11665885440802 5.83299203951018 C -9.81471082526582 -1.22450344065618 6.13533091622205 C -9.54569342628756 -0.12019720583139 6.95861058488355 C -8.29701501130872 0.07948212428469 7.48236506621450 C -7.25088424780120 -0.82244552562565 7.20378497840116 H -3.86379147517831 5.58829431434049 6.38425716468680 H -4.39761024768726 5.05217701525361 8.00005362312332 H -5.39507293831396 2.99264945390798 7.01815723369202 H -5.15299307402563 4.81713229628883 4.57429846201002 H -7.17932285469668 -0.06625004475601 4.55594185905694 H -9.88579902697846 2.17886375288071 1.69024961650827 H -10.09257200985050 4.54833887085931 0.97583720790728 H -8.61089202878323 6.26037318466273 1.93533412023272 H -6.91119265180638 5.66006049307122 3.59123541795741 H -0.27448912279216 1.97544684925780 3.45854593859989 H -1.98280564709453 2.38789229718814 3.71551260283247 H -0.78475206750053 -0.27192292875221 4.65697192143959 H -2.64909893492740 -1.30268264905568 3.66919863207318 H -4.30153102500551 3.26327378837749 1.44556977691487 H -7.57323866531859 0.26371596300668 0.53929836173622 H -8.05723253271758 -2.06887275649029 1.24104153737642 H -6.50383722415931 -3.24288304447864 2.75456037455028 H -4.47104795217820 -2.17134871641588 3.53325113201758 H -2.62269686423455 -0.68751756348551 9.27962662074394 H -3.16840383196795 -0.56886774170408 7.60031244570180 H -4.12578283594872 1.46262705161513 9.67052821412624 H -6.31987697457925 0.88954176578536 9.03725698650963 H -4.59388209869010 -3.29919067759312 6.21370733181716 H -8.99761742406476 -2.97062065718378 5.19762033486395 H -10.80922527166040 -1.36072081837011 5.73881991506266 H -10.33940048968564 0.57778805075247 7.17921986082207 H -8.11971995406030 0.94018582372796 8.10734242382106 N -3.56519375577747 1.63153881533794 5.98334049101036 H -4.39774196428254 1.28306350386470 5.51894301185899 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9182 N1-C8=1.4560 N1-C24=1.4608 Mo2-N1=1.9182 Mo2-N3=1.9002 Mo2-N6=2.2174 Mo2-N11=1.8964 Mo2-N90=1.7147 N3-Mo2=1.9002 N3-C4=1.4544 N3-C50=1.4598 C4-N3=1.4544 C4-C5=1.5278 C4-H20=1.0977 C4-H21=1.1019 C5-C4=1.5278 C5-N6=1.4702 C5-H22=1.0946 C5-H23=1.0971 N6-Mo2=2.2174 N6-C5=1.4702 N6-C7=1.4691 N6-C9=1.4705 C7-N6=1.4691 C7-C8=1.5249 C7-H14=1.0945 C7-H15=1.0973 C8-N1=1.4560 C8-C7=1.5249 C8-H12=1.0991 C8-H13=1.1024 C9-N6=1.4705 C9-C10=1.5273 C9-H18=1.0950 C9-H19=1.0972 C10-C9=1.5273 C10-N11=1.4504 C10-H16=1.0981 C10-H17=1.1020 N11-Mo2=1.8964 N11-C10=1.4504 N11-C37=1.4593 H12-C8=1.0991 H13-C8=1.1024 H14-C7=1.0945 H15-C7=1.0973 H16-C10=1.0981 H17-C10=1.1020 H18-C9=1.0950 H19-C9=1.0972 H20-C4=1.0977 H21-C4=1.1019 H22-C5=1.0946 H23-C5=1.0971 C24-N1=1.4608 C24-C25=1.4956 C24-H63=1.1014 C24-H64=1.1033 C25-C24=1.4956 C25-C26=1.3345 C25-H65=1.0828 C26-C25=1.3345 C26-C27=1.4586 C26-H66=1.0811 C27-C26=1.4586 C27-N28=1.3249 C27-C36=1.4233 N28-C27=1.3249 N28-C29=1.3343 C29-N28=1.3343 C29-N30=1.2996 C29-H67=1.0830 N30-C29=1.2996 N30-C31=1.3514 C31-N30=1.3514 C31-C32=1.4088 C31-C36=1.4238 C32-C31=1.4088 C32-C33=1.3672 C32-H68=1.0784 C33-C32=1.3672 C33-C34=1.4049 C33-H69=1.0796 C34-C33=1.4049 C34-C35=1.3680 C34-H70=1.0795 C35-C34=1.3680 C35-C36=1.4094 C35-H71=1.0785 C36-C27=1.4233 C36-C31=1.4238 C36-C35=1.4094 C37-N11=1.4593 C37-C38=1.4958 C37-H72=1.0987 C37-H73=1.0968 C38-C37=1.4958 C38-C39=1.3380 C38-H74=1.0873 C39-C38=1.3380 C39-C40=1.4544 C39-H75=1.0799 C40-C39=1.4544 C40-N41=1.3245 C40-C49=1.4305 N41-C40=1.3245 N41-C42=1.3319 C42-N41=1.3319 C42-N43=1.3011 C42-H76=1.0842 N43-C42=1.3011 N43-C44=1.3521 C44-N43=1.3521 C44-C45=1.4091 C44-C49=1.4252 C45-C44=1.4091 C45-C46=1.3665 C45-H77=1.0780 C46-C45=1.3665 C46-C47=1.4037 C46-H78=1.0791 C47-C46=1.4037 C47-C48=1.3684 C47-H79=1.0791 C48-C47=1.3684 C48-C49=1.4092 C48-H80=1.0785 C49-C40=1.4305 C49-C44=1.4252 C49-C48=1.4092 C50-N3=1.4598 C50-C51=1.4963 C50-H81=1.0992 C50-H82=1.0967 C51-C50=1.4963 C51-C52=1.3378 C51-H83=1.0877 C52-C51=1.3378 C52-C53=1.4532 C52-H84=1.0796 C53-C52=1.4532 C53-N54=1.3237 C53-C62=1.4306 N54-C53=1.3237 N54-C55=1.3326 C55-N54=1.3326 C55-N56=1.3008 C55-H85=1.0843 N56-C55=1.3008 N56-C57=1.3522 C57-N56=1.3522 C57-C58=1.4096 C57-C62=1.4258 C58-C57=1.4096 C58-C59=1.3667 C58-H86=1.0784 C59-C58=1.3667 C59-C60=1.4034 C59-H87=1.0793 C60-C59=1.4034 C60-C61=1.3687 C60-H88=1.0797 C61-C60=1.3687 C61-C62=1.4091 C61-H89=1.0784 C62-C53=1.4306 C62-C57=1.4258 C62-C61=1.4091 H63-C24=1.1014 H64-C24=1.1033 H65-C25=1.0828 H66-C26=1.0811 H67-C29=1.0830 H68-C32=1.0784 H69-C33=1.0796 H70-C34=1.0795 H71-C35=1.0785 H72-C37=1.0987 H73-C37=1.0968 H74-C38=1.0873 H75-C39=1.0799 H76-C42=1.0842 H77-C45=1.0780 H78-C46=1.0791 H79-C47=1.0791 H80-C48=1.0785 H81-C50=1.0992 H82-C50=1.0967 H83-C51=1.0877 H84-C52=1.0796 H85-C55=1.0843 H86-C58=1.0784 H87-C59=1.0793 H88-C60=1.0797 H89-C61=1.0784 N90-Mo2=1.7147 N90-H91=1.0150 H91-N90=1.0150 C H Rav=1.0890 sigma=0.0093 Rmin=1.0780 Rmax=1.1033 39 C C Rav=1.4205 sigma=0.0534 Rmin=1.3345 Rmax=1.5278 33 N H Rav=1.0150 sigma=0.0000 Rmin=1.0150 Rmax=1.0150 1 N C Rav=1.3847 sigma=0.0678 Rmin=1.2996 Rmax=1.4705 21 Mo N Rav=1.9294 sigma=0.1619 Rmin=1.7147 Rmax=2.2174 5 selected bond angles (degree) -------------------- C8-N1-Mo2=122.68 C24-N1-Mo2=127.99 C24-N1-C8=109.31 N3-Mo2-N1=116.17 N6-Mo2-N1= 77.75 N6-Mo2-N3= 76.24 N11-Mo2-N1=112.03 N11-Mo2-N3=116.46 N11-Mo2-N6= 76.22 N90-Mo2-N1=104.11 N90-Mo2-N3=102.53 N90-Mo2-N6=178.11 N90-Mo2-N11=103.21 C4-N3-Mo2=125.48 C50-N3-Mo2=121.11 C50-N3-C4=112.84 C5-C4-N3=107.35 H20-C4-N3=110.96 H20-C4-C5=109.41 H21-C4-N3=110.25 H21-C4-C5=111.71 H21-C4-H20=107.20 N6-C5-C4=107.94 H22-C5-C4=108.78 H22-C5-N6=108.50 H23-C5-C4=111.70 H23-C5-N6=111.27 H23-C5-H22=108.57 C5-N6-Mo2=109.26 C7-N6-Mo2=108.06 C7-N6-C5=110.50 C9-N6-Mo2=108.29 C9-N6-C5=110.18 C9-N6-C7=110.49 C8-C7-N6=108.20 H14-C7-N6=108.68 H14-C7-C8=108.61 H15-C7-N6=111.31 H15-C7-C8=111.39 H15-C7-H14=108.58 C7-C8-N1=108.28 H12-C8-N1=110.63 H12-C8-C7=109.17 H13-C8-N1=110.14 H13-C8-C7=111.66 H13-C8-H12=106.96 C10-C9-N6=108.14 H18-C9-N6=108.39 H18-C9-C10=108.72 H19-C9-N6=111.19 H19-C9-C10=111.64 H19-C9-H18=108.68 N11-C10-C9=107.21 H16-C10-C9=109.54 H16-C10-N11=111.02 H17-C10-C9=111.72 H17-C10-N11=110.26 H17-C10-H16=107.13 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8= 70.69 N3-Mo2-N1-C24=252.77 N6-Mo2-N1-C8= 2.89 N6-Mo2-N1-C24=184.98 N11-Mo2-N1-C8=293.43 N11-Mo2-N1-C24=115.52 N90-Mo2-N1-C8=182.58 N90-Mo2-N1-C24= 4.66 C4-N3-Mo2-N1=297.00 C4-N3-Mo2-N6= 5.67 C4-N3-Mo2-N11= 72.35 C4-N3-Mo2-N90=184.20 C50-N3-Mo2-N1=107.69 C50-N3-Mo2-N6=176.36 C50-N3-Mo2-N11=243.04 C50-N3-Mo2-N90=354.89 C5-C4-N3-Mo2= 14.52 C5-C4-N3-C50=203.16 H20-C4-N3-Mo2=134.02 H20-C4-N3-C50=322.66 H21-C4-N3-Mo2=252.63 H21-C4-N3-C50= 81.26 N6-C5-C4-N3=325.21 N6-C5-C4-H20=204.72 N6-C5-C4-H21= 86.19 H22-C5-C4-N3= 82.76 H22-C5-C4-H20=322.26 H22-C5-C4-H21=203.73 H23-C5-C4-N3=202.58 H23-C5-C4-H20= 82.09 H23-C5-C4-H21=323.55 C5-N6-Mo2-N1= 95.65 C5-N6-Mo2-N3=334.46 C5-N6-Mo2-N11=212.29 C5-N6-Mo2-N90=284.89 C7-N6-Mo2-N1=335.37 C7-N6-Mo2-N3=214.19 C7-N6-Mo2-N11= 92.02 C7-N6-Mo2-N90=164.61 C9-N6-Mo2-N1=215.67 C9-N6-Mo2-N3= 94.49 C9-N6-Mo2-N11=332.32 C9-N6-Mo2-N90= 44.91 Mo2-N6-C5-C4= 39.41 Mo2-N6-C5-H22=281.68 Mo2-N6-C5-H23=162.30 C7-N6-C5-C4=158.17 C7-N6-C5-H22= 40.45 C7-N6-C5-H23=281.07 C9-N6-C5-C4=280.55 C9-N6-C5-H22=162.82 C9-N6-C5-H23= 43.44 C8-C7-N6-Mo2= 40.30 C8-C7-N6-C5=280.80 C8-C7-N6-C9=158.60 H14-C7-N6-Mo2=282.54 H14-C7-N6-C5=163.04 H14-C7-N6-C9= 40.84 H15-C7-N6-Mo2=163.00 H15-C7-N6-C5= 43.51 H15-C7-N6-C9=281.31 C7-C8-N1-Mo2= 18.66 C7-C8-N1-C24=196.91 H12-C8-N1-Mo2=138.25 H12-C8-N1-C24=316.51 H13-C8-N1-Mo2=256.30 H13-C8-N1-C24= 74.56 N1-C8-C7-N6=321.59 N1-C8-C7-H14= 79.39 N1-C8-C7-H15=198.93 H12-C8-C7-N6=201.07 H12-C8-C7-H14=318.88 H12-C8-C7-H15= 78.41 H13-C8-C7-N6= 83.01 H13-C8-C7-H14=200.82 H13-C8-C7-H15=320.35 C10-C9-N6-Mo2= 40.86 C10-C9-N6-C5=160.31 C10-C9-N6-C7=282.69 H18-C9-N6-Mo2=283.16 H18-C9-N6-C5= 42.61 H18-C9-N6-C7=165.00 H19-C9-N6-Mo2=163.76 H19-C9-N6-C5=283.21 H19-C9-N6-C7= 45.59 N11-C10-C9-N6=325.52 N11-C10-C9-H18= 83.01 N11-C10-C9-H19=202.89 H16-C10-C9-N6=204.97 H16-C10-C9-H18=322.45 H16-C10-C9-H19= 82.34 H17-C10-C9-N6= 86.42 H17-C10-C9-H18=203.91 H17-C10-C9-H19=323.80 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 250 : : # atomic orbitals 249 : : # shells 143 : : # electrons 256 : : 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 -140.0985989 -0.140099E+03 0.443E-05 1.72 0.0 T 2 -140.0985989 0.236753E-10 0.687E-05 1.72 152.5 T 3 -140.0985989 -0.674731E-10 0.209E-05 1.72 500.6 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7321707 -19.9234 ... ... ... ... 122 2.0000 -0.4185737 -11.3900 123 2.0000 -0.4157538 -11.3132 124 2.0000 -0.4120549 -11.2126 125 2.0000 -0.3942925 -10.7292 126 2.0000 -0.3920255 -10.6676 127 2.0000 -0.3879235 -10.5559 128 2.0000 -0.3863881 -10.5142 (HOMO) 129 -0.3229981 -8.7892 (LUMO) 130 -0.3220194 -8.7626 131 -0.3211834 -8.7398 132 -0.2924626 -7.9583 133 -0.2872645 -7.8169 ... ... ... 249 1.5845366 43.1174 ------------------------------------------------------------- HL-Gap 0.0633900 Eh 1.7249 eV Fermi-level -0.3546931 Eh -9.6517 eV SCC (total) 0 d, 0 h, 0 min, 0.064 sec SCC setup ... 0 min, 0.001 sec ( 2.339%) Dispersion ... 0 min, 0.001 sec ( 1.837%) classical contributions ... 0 min, 0.000 sec ( 0.178%) integral evaluation ... 0 min, 0.007 sec ( 11.688%) iterations ... 0 min, 0.025 sec ( 38.342%) molecular gradient ... 0 min, 0.028 sec ( 44.142%) printout ... 0 min, 0.001 sec ( 1.428%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -137.953166100687 Eh :: :: total w/o Gsasa/hb -137.912098264697 Eh :: :: gradient norm 0.000144669631 Eh/a0 :: :: HOMO-LUMO gap 1.724930634822 eV :: ::.................................................:: :: SCC energy -140.098598907690 Eh :: :: -> isotropic ES 0.185043508752 Eh :: :: -> anisotropic ES -0.000626892040 Eh :: :: -> anisotropic XC 0.111871282548 Eh :: :: -> dispersion -0.143850234397 Eh :: :: -> Gsolv -0.094856331341 Eh :: :: -> Gelec -0.053788495351 Eh :: :: -> Gsasa -0.045591715862 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.136388046342 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 : 0.00014 estimated CPU time 37.64 min estimated wall time 3.14 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : -4.80 8.89 14.17 18.41 27.89 34.28 eigval : 36.24 41.51 43.28 44.88 48.48 59.23 eigval : 62.25 64.72 80.05 87.18 103.63 108.30 eigval : 120.45 128.34 147.07 158.94 160.86 162.35 eigval : 164.66 168.65 175.82 190.13 192.84 204.58 eigval : 207.28 217.90 223.12 240.17 244.21 252.04 eigval : 264.01 266.58 283.18 287.26 289.35 306.75 eigval : 321.41 324.57 337.28 372.80 376.08 379.91 eigval : 381.87 392.00 400.99 409.20 412.52 417.23 eigval : 419.35 425.29 427.70 428.59 439.47 469.79 eigval : 481.34 486.89 490.17 499.71 500.22 506.64 eigval : 516.68 522.95 524.97 530.35 537.72 550.60 eigval : 559.38 575.96 585.42 607.22 608.88 616.33 eigval : 632.69 633.53 641.61 659.44 663.04 733.06 eigval : 736.15 740.86 752.22 760.46 761.70 764.44 eigval : 772.64 774.02 777.43 783.06 790.02 795.92 eigval : 798.19 803.71 804.73 805.48 807.55 867.04 eigval : 867.53 869.10 869.52 872.13 886.90 888.53 eigval : 893.44 900.92 902.38 909.99 910.37 911.16 eigval : 913.78 914.16 917.53 925.79 926.51 931.44 eigval : 931.92 935.50 948.00 962.28 978.30 992.46 eigval : 996.08 1014.81 1017.88 1031.91 1036.91 1040.73 eigval : 1041.07 1045.73 1055.66 1059.83 1067.37 1070.77 eigval : 1072.59 1074.46 1082.06 1083.28 1095.17 1106.31 eigval : 1110.99 1115.95 1122.05 1134.98 1141.03 1142.92 eigval : 1144.19 1144.35 1169.29 1176.69 1178.91 1180.84 eigval : 1183.87 1184.53 1187.80 1200.79 1203.06 1203.42 eigval : 1207.00 1210.48 1217.26 1219.66 1226.33 1230.35 eigval : 1231.67 1237.54 1238.07 1239.40 1243.60 1254.00 eigval : 1258.48 1261.56 1271.24 1272.71 1274.03 1286.17 eigval : 1287.24 1298.95 1309.64 1318.09 1319.62 1328.50 eigval : 1330.39 1334.87 1339.70 1343.35 1343.80 1345.38 eigval : 1346.48 1353.14 1362.07 1379.61 1380.45 1391.36 eigval : 1392.42 1393.19 1431.94 1432.72 1436.00 1436.55 eigval : 1437.70 1446.65 1451.65 1459.80 1460.76 1477.84 eigval : 1478.94 1479.20 1483.25 1485.68 1486.54 1527.77 eigval : 1528.53 1528.96 1549.65 1550.13 1555.84 1601.29 eigval : 1602.09 1602.67 1647.17 1647.90 1659.27 2832.63 eigval : 2840.49 2846.52 2850.59 2862.80 2882.90 2889.83 eigval : 2896.39 2906.12 2912.14 2913.78 2916.74 2920.40 eigval : 2921.36 2924.42 2952.60 2957.40 2960.27 2994.20 eigval : 2997.69 3033.89 3033.98 3046.49 3052.89 3069.74 eigval : 3084.82 3087.50 3087.54 3090.55 3092.53 3093.78 eigval : 3095.09 3096.52 3102.55 3103.22 3105.86 3110.25 eigval : 3111.52 3115.29 3380.96 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7321707 -19.9234 ... ... ... ... 116 2.0000 -0.4284344 -11.6583 117 2.0000 -0.4264807 -11.6051 118 2.0000 -0.4244660 -11.5503 119 2.0000 -0.4237693 -11.5313 120 2.0000 -0.4223248 -11.4920 121 2.0000 -0.4215190 -11.4701 122 2.0000 -0.4185737 -11.3900 123 2.0000 -0.4157538 -11.3132 124 2.0000 -0.4120549 -11.2126 125 2.0000 -0.3942924 -10.7292 126 2.0000 -0.3920255 -10.6676 127 2.0000 -0.3879234 -10.5559 128 2.0000 -0.3863881 -10.5142 (HOMO) 129 -0.3229980 -8.7892 (LUMO) 130 -0.3220194 -8.7626 131 -0.3211834 -8.7398 132 -0.2924626 -7.9583 133 -0.2872644 -7.8169 134 -0.2751320 -7.4867 135 -0.2735010 -7.4423 136 -0.2730062 -7.4289 137 -0.2575287 -7.0077 138 -0.2561846 -6.9711 139 -0.2559247 -6.9641 ... ... ... 249 1.5845368 43.1174 ------------------------------------------------------------- HL-Gap 0.0633900 Eh 1.7249 eV Fermi-level -0.3546931 Eh -9.6517 eV # Z covCN q C6AA α(0) 1 7 N 2.676 -0.229 26.000 7.573 2 42 Mo 5.002 0.613 357.002 38.861 3 7 N 2.681 -0.223 25.860 7.553 4 6 C 3.827 -0.000 20.564 6.453 5 6 C 3.820 -0.017 20.870 6.501 6 7 N 3.537 -0.139 23.995 7.275 7 6 C 3.829 -0.017 20.863 6.499 8 6 C 3.850 0.001 20.528 6.444 9 6 C 3.828 -0.017 20.864 6.499 10 6 C 3.830 0.002 20.529 6.447 11 7 N 2.682 -0.223 25.866 7.554 12 1 H 0.923 0.073 2.052 2.240 13 1 H 0.923 0.067 2.119 2.276 14 1 H 0.924 0.089 1.888 2.149 15 1 H 0.924 0.085 1.932 2.174 16 1 H 0.923 0.076 2.019 2.222 17 1 H 0.923 0.068 2.107 2.270 18 1 H 0.924 0.090 1.883 2.146 19 1 H 0.924 0.084 1.936 2.176 20 1 H 0.924 0.079 1.994 2.208 21 1 H 0.923 0.070 2.089 2.260 22 1 H 0.924 0.090 1.879 2.144 23 1 H 0.924 0.084 1.935 2.175 24 6 C 3.811 0.007 20.460 6.438 25 6 C 2.903 -0.017 28.423 8.742 26 6 C 2.901 -0.049 29.227 8.864 27 6 C 2.962 0.119 25.390 8.265 28 7 N 1.841 -0.300 28.618 7.928 29 6 C 2.899 0.163 24.487 8.114 30 7 N 1.838 -0.281 28.148 7.862 31 6 C 2.993 0.111 25.552 8.292 32 6 C 2.918 -0.039 28.972 8.827 33 6 C 2.917 -0.017 28.442 8.745 34 6 C 2.916 -0.023 28.581 8.767 35 6 C 2.913 -0.035 28.876 8.812 36 6 C 2.978 -0.018 28.458 8.751 37 6 C 3.871 -0.008 20.681 6.466 38 6 C 2.894 -0.017 28.430 8.742 39 6 C 2.897 -0.052 29.280 8.872 40 6 C 2.954 0.118 25.402 8.267 41 7 N 1.839 -0.279 28.079 7.853 42 6 C 2.896 0.155 24.637 8.138 43 7 N 1.838 -0.288 28.310 7.885 44 6 C 2.993 0.110 25.556 8.293 45 6 C 2.919 -0.040 28.984 8.828 46 6 C 2.916 -0.020 28.502 8.755 47 6 C 2.916 -0.026 28.657 8.778 48 6 C 2.914 -0.040 28.987 8.829 49 6 C 2.976 -0.021 28.513 8.759 50 6 C 3.865 -0.008 20.679 6.467 51 6 C 2.894 -0.018 28.465 8.748 52 6 C 2.898 -0.052 29.280 8.872 53 6 C 2.954 0.116 25.449 8.274 54 7 N 1.840 -0.275 27.997 7.841 55 6 C 2.895 0.150 24.737 8.155 56 7 N 1.838 -0.276 28.008 7.843 57 6 C 2.992 0.102 25.728 8.320 58 6 C 2.919 -0.042 29.048 8.838 59 6 C 2.916 -0.020 28.501 8.754 60 6 C 2.916 -0.027 28.670 8.780 61 6 C 2.914 -0.037 28.915 8.818 62 6 C 2.976 -0.017 28.438 8.747 63 1 H 0.923 0.069 2.096 2.264 64 1 H 0.923 0.074 2.042 2.235 65 1 H 0.925 0.081 1.968 2.194 66 1 H 0.926 0.072 2.060 2.244 67 1 H 0.925 0.016 2.795 2.614 68 1 H 0.926 0.062 2.177 2.308 69 1 H 0.926 0.062 2.178 2.308 70 1 H 0.926 0.062 2.178 2.308 71 1 H 0.926 0.057 2.233 2.337 72 1 H 0.923 0.082 1.959 2.189 73 1 H 0.924 0.103 1.754 2.071 74 1 H 0.925 0.083 1.950 2.184 75 1 H 0.926 0.063 2.167 2.302 76 1 H 0.925 0.031 2.567 2.505 77 1 H 0.926 0.060 2.199 2.319 78 1 H 0.926 0.062 2.180 2.309 79 1 H 0.926 0.061 2.186 2.312 80 1 H 0.926 0.045 2.379 2.412 81 1 H 0.923 0.086 1.921 2.168 82 1 H 0.924 0.103 1.756 2.072 83 1 H 0.925 0.085 1.929 2.172 84 1 H 0.926 0.066 2.128 2.281 85 1 H 0.925 0.034 2.528 2.486 86 1 H 0.926 0.061 2.185 2.311 87 1 H 0.926 0.058 2.220 2.330 88 1 H 0.926 0.054 2.275 2.359 89 1 H 0.926 0.050 2.317 2.380 90 7 N 1.717 -0.445 32.543 8.437 91 1 H 0.860 0.188 1.172 1.696 Mol. C6AA /au·bohr⁶ : 110388.219114 Mol. C8AA /au·bohr⁸ : 3020126.000051 Mol. α(0) /au : 531.536475 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 3.404 -- 2 Mo 1.166 8 C 0.990 24 C 0.977 2 42 Mo 7.235 -- 90 N 2.200 3 N 1.185 11 N 1.180 1 N 1.166 6 N 0.374 3 7 N 3.422 -- 2 Mo 1.185 4 C 0.991 50 C 0.979 4 6 C 3.978 -- 3 N 0.991 5 C 0.989 20 H 0.955 21 H 0.944 5 6 C 3.964 -- 4 C 0.989 6 N 0.968 23 H 0.963 22 H 0.947 6 7 N 3.440 -- 9 C 0.969 7 C 0.968 5 C 0.968 2 Mo 0.374 7 6 C 3.965 -- 8 C 0.991 6 N 0.968 15 H 0.962 14 H 0.947 8 6 C 3.979 -- 7 C 0.991 1 N 0.990 12 H 0.955 13 H 0.944 9 6 C 3.965 -- 10 C 0.990 6 N 0.969 19 H 0.963 18 H 0.946 10 6 C 3.978 -- 11 N 0.995 9 C 0.990 16 H 0.954 17 H 0.945 11 7 N 3.422 -- 2 Mo 1.180 10 C 0.995 37 C 0.977 12 1 H 0.994 -- 8 C 0.955 13 1 H 0.995 -- 8 C 0.944 14 1 H 0.991 -- 7 C 0.947 15 1 H 0.991 -- 7 C 0.962 16 1 H 0.993 -- 10 C 0.954 17 1 H 0.994 -- 10 C 0.945 18 1 H 0.991 -- 9 C 0.946 19 1 H 0.992 -- 9 C 0.963 20 1 H 0.993 -- 4 C 0.955 21 1 H 0.994 -- 4 C 0.944 22 1 H 0.991 -- 5 C 0.947 23 1 H 0.992 -- 5 C 0.963 24 6 C 3.980 -- 25 C 1.009 1 N 0.977 63 H 0.948 64 H 0.940 25 6 C 3.975 -- 26 C 1.819 24 C 1.009 65 H 0.935 26 6 C 3.985 -- 25 C 1.819 27 C 1.083 66 H 0.948 27 6 C 3.969 -- 28 N 1.437 36 C 1.236 26 C 1.083 28 7 N 3.056 -- 27 C 1.437 29 C 1.336 29 6 C 3.972 -- 30 N 1.528 28 N 1.336 67 H 0.952 30 7 N 3.052 -- 29 C 1.528 31 C 1.272 31 6 C 3.975 -- 30 N 1.272 32 C 1.271 36 C 1.236 32 6 C 3.986 -- 33 C 1.557 31 C 1.271 68 H 0.966 35 C 0.117 33 6 C 3.986 -- 32 C 1.557 34 C 1.318 69 H 0.968 34 6 C 3.982 -- 35 C 1.556 33 C 1.318 70 H 0.968 35 6 C 3.989 -- 34 C 1.556 36 C 1.283 71 H 0.963 32 C 0.117 36 6 C 3.986 -- 35 C 1.283 27 C 1.236 31 C 1.236 37 6 C 3.976 -- 38 C 1.011 11 N 0.977 72 H 0.939 73 H 0.911 38 6 C 3.970 -- 39 C 1.799 37 C 1.011 74 H 0.942 39 6 C 3.987 -- 38 C 1.799 40 C 1.105 75 H 0.955 40 6 C 3.972 -- 41 N 1.432 49 C 1.223 39 C 1.105 41 7 N 3.071 -- 40 C 1.432 42 C 1.343 42 6 C 3.971 -- 43 N 1.524 41 N 1.343 76 H 0.955 43 7 N 3.050 -- 42 C 1.524 44 C 1.272 44 6 C 3.977 -- 43 N 1.272 45 C 1.270 49 C 1.239 45 6 C 3.986 -- 46 C 1.555 44 C 1.270 77 H 0.966 48 C 0.117 46 6 C 3.985 -- 45 C 1.555 47 C 1.321 78 H 0.968 47 6 C 3.980 -- 48 C 1.550 46 C 1.321 79 H 0.968 48 6 C 3.990 -- 47 C 1.550 49 C 1.289 80 H 0.961 45 C 0.117 49 6 C 3.988 -- 48 C 1.289 44 C 1.239 40 C 1.223 50 6 C 3.976 -- 51 C 1.012 3 N 0.979 81 H 0.935 82 H 0.909 51 6 C 3.972 -- 52 C 1.802 50 C 1.012 83 H 0.938 52 6 C 3.987 -- 51 C 1.802 53 C 1.106 84 H 0.955 53 6 C 3.972 -- 54 N 1.437 62 C 1.221 52 C 1.106 54 7 N 3.067 -- 53 C 1.437 55 C 1.340 55 6 C 3.971 -- 56 N 1.527 54 N 1.340 85 H 0.955 56 7 N 3.052 -- 55 C 1.527 57 C 1.271 57 6 C 3.978 -- 58 C 1.271 56 N 1.271 62 C 1.238 58 6 C 3.986 -- 59 C 1.555 57 C 1.271 86 H 0.966 61 C 0.117 59 6 C 3.986 -- 58 C 1.555 60 C 1.322 87 H 0.968 60 6 C 3.982 -- 61 C 1.550 59 C 1.322 88 H 0.969 61 6 C 3.990 -- 60 C 1.550 62 C 1.290 89 H 0.961 58 C 0.117 62 6 C 3.988 -- 61 C 1.290 57 C 1.238 53 C 1.221 63 1 H 0.994 -- 24 C 0.948 64 1 H 0.992 -- 24 C 0.940 65 1 H 0.993 -- 25 C 0.935 66 1 H 0.994 -- 26 C 0.948 67 1 H 0.999 -- 29 C 0.952 68 1 H 0.996 -- 32 C 0.966 69 1 H 0.995 -- 33 C 0.968 70 1 H 0.996 -- 34 C 0.968 71 1 H 0.997 -- 35 C 0.963 72 1 H 0.990 -- 37 C 0.939 73 1 H 0.988 -- 37 C 0.911 74 1 H 0.991 -- 38 C 0.942 75 1 H 0.995 -- 39 C 0.955 76 1 H 0.998 -- 42 C 0.955 77 1 H 0.996 -- 45 C 0.966 78 1 H 0.995 -- 46 C 0.968 79 1 H 0.996 -- 47 C 0.968 80 1 H 0.998 -- 48 C 0.961 81 1 H 0.990 -- 50 C 0.935 82 1 H 0.988 -- 50 C 0.909 83 1 H 0.991 -- 51 C 0.938 84 1 H 0.995 -- 52 C 0.955 85 1 H 0.998 -- 55 C 0.955 86 1 H 0.996 -- 58 C 0.966 87 1 H 0.996 -- 59 C 0.968 88 1 H 0.997 -- 60 C 0.969 89 1 H 0.997 -- 61 C 0.961 90 7 N 3.400 -- 2 Mo 2.200 91 H 0.905 91 1 H 0.963 -- 90 N 0.905 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -2.964 6.314 14.725 full: -3.056 6.517 14.849 41.943 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -88.745 -41.471 -86.127 -53.293 133.389 174.872 q+dip: -84.535 -42.914 -85.567 -51.069 138.237 170.102 full: -86.555 -44.299 -88.863 -58.802 137.960 175.418 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 758.7698539 center of mass at/Å : -4.5717898 1.4056451 5.4339798 moments of inertia/u·Å² : 0.5791484E+04 0.1039062E+05 0.1157367E+05 rotational constants/cm⁻¹ : 0.2910762E-02 0.1622390E-02 0.1456551E-02 * 91 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9181807 (max) 2 42 Mo 3 7 N 1.9001733 3 7 N 4 6 C 1.4544480 4 6 C 5 6 C 1.5277613 5 6 C 6 7 N 1.4701752 6 7 N 7 6 C 1.4690928 1 7 N 8 6 C 1.4559585 7 6 C 8 6 C 1.5249163 6 7 N 9 6 C 1.4705221 9 6 C 10 6 C 1.5273330 2 42 Mo 11 7 N 1.8963985 10 6 C 11 7 N 1.4504030 8 6 C 12 1 H 1.0991370 8 6 C 13 1 H 1.1023819 7 6 C 14 1 H 1.0945272 7 6 C 15 1 H 1.0972794 10 6 C 16 1 H 1.0981369 10 6 C 17 1 H 1.1020354 9 6 C 18 1 H 1.0950288 9 6 C 19 1 H 1.0971769 4 6 C 20 1 H 1.0977434 4 6 C 21 1 H 1.1018627 5 6 C 22 1 H 1.0945577 5 6 C 23 1 H 1.0970526 1 7 N 24 6 C 1.4607702 25 6 C 26 6 C 1.3345179 27 6 C 28 7 N 1.3249027 28 7 N 29 6 C 1.3342828 29 6 C 30 7 N 1.2995779 30 7 N 31 6 C 1.3514013 31 6 C 32 6 C 1.4087947 32 6 C 33 6 C 1.3671699 33 6 C 34 6 C 1.4048764 34 6 C 35 6 C 1.3680016 27 6 C 36 6 C 1.4233483 31 6 C 36 6 C 1.4237563 35 6 C 36 6 C 1.4093731 11 7 N 37 6 C 1.4593010 38 6 C 39 6 C 1.3379818 40 6 C 41 7 N 1.3244655 41 7 N 42 6 C 1.3318530 42 6 C 43 7 N 1.3010512 43 7 N 44 6 C 1.3520527 44 6 C 45 6 C 1.4090939 45 6 C 46 6 C 1.3665062 46 6 C 47 6 C 1.4036571 47 6 C 48 6 C 1.3684117 40 6 C 49 6 C 1.4305127 44 6 C 49 6 C 1.4252128 48 6 C 49 6 C 1.4092371 3 7 N 50 6 C 1.4598322 51 6 C 52 6 C 1.3378219 53 6 C 54 7 N 1.3237311 54 7 N 55 6 C 1.3326099 55 6 C 56 7 N 1.3007864 56 7 N 57 6 C 1.3521792 57 6 C 58 6 C 1.4095916 58 6 C 59 6 C 1.3666677 59 6 C 60 6 C 1.4034431 60 6 C 61 6 C 1.3687179 53 6 C 62 6 C 1.4306442 57 6 C 62 6 C 1.4257612 61 6 C 62 6 C 1.4090672 24 6 C 63 1 H 1.1013866 24 6 C 64 1 H 1.1033327 25 6 C 65 1 H 1.0828132 26 6 C 66 1 H 1.0810977 29 6 C 67 1 H 1.0829886 32 6 C 68 1 H 1.0783807 33 6 C 69 1 H 1.0795869 34 6 C 70 1 H 1.0794944 35 6 C 71 1 H 1.0785242 37 6 C 72 1 H 1.0986582 37 6 C 73 1 H 1.0967915 38 6 C 74 1 H 1.0873213 39 6 C 75 1 H 1.0799085 42 6 C 76 1 H 1.0842024 45 6 C 77 1 H 1.0779758 (min) 46 6 C 78 1 H 1.0791216 47 6 C 79 1 H 1.0791311 48 6 C 80 1 H 1.0784696 50 6 C 81 1 H 1.0992331 50 6 C 82 1 H 1.0967418 51 6 C 83 1 H 1.0877323 52 6 C 84 1 H 1.0796319 55 6 C 85 1 H 1.0842570 58 6 C 86 1 H 1.0783796 59 6 C 87 1 H 1.0792754 60 6 C 88 1 H 1.0797328 61 6 C 89 1 H 1.0783512 2 42 Mo 90 7 N 1.7146506 * 4 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 39 1.0889600 1.1033327 1.0779758 6 C 6 C 27 1.4082288 1.5277613 1.3345179 6 C 7 N 21 1.3847332 1.4705221 1.2995779 7 N 42 Mo 4 1.8573508 1.9181807 1.7146506 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : -4.80 8.89 14.17 18.41 27.89 34.28 eigval : 36.24 41.51 43.28 44.88 48.48 59.23 eigval : 62.25 64.72 80.05 87.18 103.63 108.30 eigval : 120.45 128.34 147.07 158.94 160.86 162.35 eigval : 164.66 168.65 175.82 190.13 192.84 204.58 eigval : 207.28 217.90 223.12 240.17 244.21 252.04 eigval : 264.01 266.58 283.18 287.26 289.35 306.75 eigval : 321.41 324.57 337.28 372.80 376.08 379.91 eigval : 381.87 392.00 400.99 409.20 412.52 417.23 eigval : 419.35 425.29 427.70 428.59 439.47 469.79 eigval : 481.34 486.89 490.17 499.71 500.22 506.64 eigval : 516.68 522.95 524.97 530.35 537.72 550.60 eigval : 559.38 575.96 585.42 607.22 608.88 616.33 eigval : 632.69 633.53 641.61 659.44 663.04 733.06 eigval : 736.15 740.86 752.22 760.46 761.70 764.44 eigval : 772.64 774.02 777.43 783.06 790.02 795.92 eigval : 798.19 803.71 804.73 805.48 807.55 867.04 eigval : 867.53 869.10 869.52 872.13 886.90 888.53 eigval : 893.44 900.92 902.38 909.99 910.37 911.16 eigval : 913.78 914.16 917.53 925.79 926.51 931.44 eigval : 931.92 935.50 948.00 962.28 978.30 992.46 eigval : 996.08 1014.81 1017.88 1031.91 1036.91 1040.73 eigval : 1041.07 1045.73 1055.66 1059.83 1067.37 1070.77 eigval : 1072.59 1074.46 1082.06 1083.28 1095.17 1106.31 eigval : 1110.99 1115.95 1122.05 1134.98 1141.03 1142.92 eigval : 1144.19 1144.35 1169.29 1176.69 1178.91 1180.84 eigval : 1183.87 1184.53 1187.80 1200.79 1203.06 1203.42 eigval : 1207.00 1210.48 1217.26 1219.66 1226.33 1230.35 eigval : 1231.67 1237.54 1238.07 1239.40 1243.60 1254.00 eigval : 1258.48 1261.56 1271.24 1272.71 1274.03 1286.17 eigval : 1287.24 1298.95 1309.64 1318.09 1319.62 1328.50 eigval : 1330.39 1334.87 1339.70 1343.35 1343.80 1345.38 eigval : 1346.48 1353.14 1362.07 1379.61 1380.45 1391.36 eigval : 1392.42 1393.19 1431.94 1432.72 1436.00 1436.55 eigval : 1437.70 1446.65 1451.65 1459.80 1460.76 1477.84 eigval : 1478.94 1479.20 1483.25 1485.68 1486.54 1527.77 eigval : 1528.53 1528.96 1549.65 1550.13 1555.84 1601.29 eigval : 1602.09 1602.67 1647.17 1647.90 1659.27 2832.63 eigval : 2840.49 2846.52 2850.59 2862.80 2882.90 2889.83 eigval : 2896.39 2906.12 2912.14 2913.78 2916.74 2920.40 eigval : 2921.36 2924.42 2952.60 2957.40 2960.27 2994.20 eigval : 2997.69 3033.89 3033.98 3046.49 3052.89 3069.74 eigval : 3084.82 3087.50 3087.54 3090.55 3092.53 3093.78 eigval : 3095.09 3096.52 3102.55 3103.22 3105.86 3110.25 eigval : 3111.52 3115.29 3380.96 reduced masses (amu) 1: 21.81 2: 25.99 3: 15.43 4: 22.14 5: 14.09 6: 14.28 7: 11.55 8: 11.82 9: 11.98 10: 14.21 11: 11.64 12: 12.51 13: 13.87 14: 12.86 15: 16.65 16: 15.28 17: 11.76 18: 11.78 19: 14.14 20: 13.59 21: 12.11 22: 12.43 23: 16.90 24: 18.87 25: 14.94 26: 13.62 27: 21.89 28: 13.85 29: 11.69 30: 11.21 31: 11.93 32: 12.31 33: 18.62 34: 10.29 35: 10.04 36: 10.65 37: 11.49 38: 19.73 39: 16.88 40: 19.45 41: 13.04 42: 22.41 43: 11.93 44: 14.81 45: 16.06 46: 13.60 47: 15.53 48: 14.65 49: 10.45 50: 14.13 51: 17.88 52: 11.38 53: 13.52 54: 10.97 55: 12.25 56: 9.41 57: 11.80 58: 12.30 59: 11.29 60: 10.56 61: 10.17 62: 9.97 63: 9.94 64: 10.33 65: 11.16 66: 12.66 67: 12.81 68: 13.45 69: 11.24 70: 12.44 71: 12.31 72: 11.63 73: 14.24 74: 13.17 75: 12.14 76: 12.85 77: 11.99 78: 9.65 79: 10.57 80: 12.71 81: 10.32 82: 9.97 83: 10.20 84: 10.75 85: 10.12 86: 10.15 87: 10.86 88: 10.61 89: 10.60 90: 6.67 91: 6.76 92: 7.94 93: 5.60 94: 6.89 95: 6.89 96: 6.27 97: 9.16 98: 8.88 99: 5.80 100: 7.93 101: 10.05 102: 8.32 103: 8.31 104: 7.50 105: 11.28 106: 10.74 107: 11.30 108: 4.76 109: 3.99 110: 4.66 111: 4.09 112: 3.76 113: 11.14 114: 11.57 115: 11.16 116: 4.96 117: 4.40 118: 3.47 119: 3.52 120: 3.90 121: 3.82 122: 3.58 123: 4.05 124: 5.66 125: 5.53 126: 3.55 127: 3.52 128: 6.94 129: 6.92 130: 7.59 131: 2.30 132: 8.19 133: 8.49 134: 9.90 135: 9.83 136: 22.33 137: 8.81 138: 9.84 139: 8.73 140: 8.89 141: 7.32 142: 7.17 143: 6.57 144: 7.59 145: 6.86 146: 9.24 147: 9.24 148: 9.89 149: 9.46 150: 7.87 151: 9.32 152: 8.58 153: 9.14 154: 6.38 155: 7.42 156: 5.25 157: 5.12 158: 5.04 159: 3.46 160: 6.76 161: 2.74 162: 3.13 163: 3.16 164: 4.72 165: 5.33 166: 7.35 167: 8.69 168: 8.42 169: 5.77 170: 4.90 171: 5.48 172: 5.33 173: 4.70 174: 5.53 175: 5.09 176: 4.25 177: 3.84 178: 4.56 179: 3.56 180: 4.96 181: 4.19 182: 4.20 183: 4.55 184: 5.85 185: 5.28 186: 8.39 187: 7.64 188: 6.75 189: 6.49 190: 4.11 191: 4.06 192: 8.49 193: 8.56 194: 4.23 195: 4.32 196: 9.18 197: 4.19 198: 9.19 199: 9.28 200: 6.27 201: 7.75 202: 8.69 203: 8.37 204: 9.78 205: 9.87 206: 10.76 207: 4.26 208: 5.41 209: 10.23 210: 6.55 211: 7.76 212: 1.92 213: 2.04 214: 1.91 215: 1.91 216: 11.30 217: 11.19 218: 11.26 219: 1.93 220: 1.90 221: 1.89 222: 11.73 223: 11.72 224: 11.79 225: 12.02 226: 12.02 227: 12.04 228: 11.47 229: 11.46 230: 11.47 231: 11.66 232: 11.66 233: 11.56 234: 1.88 235: 1.84 236: 1.83 237: 1.82 238: 1.53 239: 1.84 240: 1.85 241: 1.58 242: 1.61 243: 1.61 244: 1.60 245: 1.59 246: 1.77 247: 1.77 248: 1.77 249: 1.71 250: 1.71 251: 1.71 252: 1.81 253: 1.81 254: 1.77 255: 1.77 256: 1.82 257: 1.77 258: 1.83 259: 1.77 260: 1.81 261: 1.77 262: 1.82 263: 1.77 264: 1.81 265: 1.82 266: 1.81 267: 1.86 268: 1.88 269: 1.88 270: 1.88 271: 1.88 272: 1.88 273: 1.99 IR intensities (km·mol⁻¹) 1: 1.69 2: 2.76 3: 1.17 4: 2.44 5: 0.33 6: 0.60 7: 0.16 8: 0.12 9: 0.93 10: 0.11 11: 1.05 12: 4.29 13: 0.37 14: 0.36 15: 0.49 16: 0.06 17: 0.25 18: 0.63 19: 0.79 20: 0.62 21: 1.29 22: 2.35 23: 1.05 24: 2.63 25: 1.98 26: 1.14 27: 1.17 28: 0.16 29: 0.18 30: 0.94 31: 0.31 32: 0.20 33: 0.44 34: 1.24 35: 0.59 36: 0.70 37: 0.76 38: 0.21 39: 0.95 40: 4.55 41: 0.09 42: 1.08 43: 1.68 44: 4.36 45: 0.48 46: 4.46 47: 3.58 48: 14.00 49: 1.63 50: 10.77 51: 11.48 52: 0.70 53: 5.94 54: 11.17 55: 21.49 56: 2.29 57: 17.12 58: 7.99 59: 4.80 60: 8.93 61: 8.29 62: 10.07 63: 7.09 64: 4.02 65: 16.98 66: 12.65 67: 7.76 68: 9.09 69: 1.01 70: 14.26 71: 0.98 72: 0.12 73: 28.94 74: 6.47 75: 2.08 76: 32.32 77: 47.26 78: 5.33 79: 0.95 80: 6.45 81: 13.54 82: 0.72 83: 6.86 84: 13.19 85: 11.85 86: 4.85 87: 5.98 88: 15.21 89: 16.82 90: 27.91 91: 24.16 92: 8.63 93: 31.20 94:116.21 95: 47.83 96: 35.48 97: 17.54 98: 9.38 99: 41.16 100: 22.74 101: 4.11 102: 5.29 103: 7.30 104: 48.64 105: 7.11 106: 3.98 107: 4.05 108: 5.05 109: 7.78 110: 4.62 111: 4.05 112: 1.15 113: 26.18 114: 34.94 115: 25.08 116: 2.02 117: 1.64 118: 0.22 119: 0.18 120: 3.46 121: 0.74 122: 1.63 123: 0.57 124: 33.76 125: 28.60 126: 0.13 127: 0.08 128: 2.39 129: 3.83 130: 3.69 131: 24.06 132: 30.44 133: 32.25 134: 18.35 135: 0.19 136: 61.35 137: 16.56 138: 3.32 139: 10.02 140: 1.21 141: 11.95 142: 13.80 143: 1.37 144: 11.10 145: 9.35 146: 19.13 147: 44.51 148: 33.93 149: 43.15 150: 6.65 151: 26.55 152: 25.29 153: 48.41 154: 1.61 155: 17.98 156: 4.20 157: 1.63 158: 5.58 159: 0.23 160: 15.74 161: 13.31 162: 1.34 163: 3.72 164: 21.47 165: 40.19 166: 3.01 167: 1.48 168: 13.25 169: 6.23 170: 5.57 171: 9.32 172: 7.58 173: 9.04 174: 4.52 175: 14.29 176: 13.25 177: 11.75 178: 7.16 179: 60.31 180: 2.59 181: 4.17 182: 2.97 183: 10.77 184: 8.24 185: 10.35 186: 6.83 187: 26.36 188: 1.32 189: 5.87 190: 1.69 191: 3.10 192: 31.53 193: 33.19 194: 5.65 195: 1.09 196: 16.73 197: 1.29 198: 19.20 199: 18.72 200: 10.18 201: 27.26 202: 12.76 203: 8.10 204: 37.88 205: 20.11 206:126.57 207: 36.88 208: 21.75 209: 21.57 210: 4.64 211: 6.38 212: 31.93 213: 0.99 214: 7.03 215: 4.61 216: 91.71 217:229.67 218:170.32 219: 4.61 220: 2.62 221: 6.14 222: 20.23 223: 47.80 224: 30.65 225: 9.93 226:361.09 227:287.92 228: 3.01 229: 3.33 230: 3.23 231: 54.82 232:223.23 233: 84.56 234: 22.14 235: 23.82 236: 26.00 237: 31.05 238: 66.46 239: 24.61 240: 17.24 241: 59.00 242: 46.57 243: 41.36 244: 1.28 245: 0.42 246: 15.90 247: 25.01 248:102.74 249: 3.82 250: 6.21 251: 8.83 252: 8.48 253: 2.40 254: 17.53 255: 72.51 256: 11.00 257: 41.10 258: 15.55 259: 6.54 260: 6.40 261: 2.04 262: 2.59 263: 4.21 264: 13.13 265: 17.81 266: 17.38 267: 36.76 268: 45.27 269: 41.98 270: 23.25 271: 33.58 272: 34.69 273: 23.71 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 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0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo inverting freq 1 4.7973296307553213 ................................................... : SETUP : :.................................................: : # frequencies 267 : : # 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 4.80 -2.82364 ( 0.01%) -1.75082 ( 99.99%) -1.75091 2 8.89 -2.45806 ( 0.10%) -1.56806 ( 99.90%) -1.56895 3 14.17 -2.18209 ( 0.64%) -1.43007 ( 99.36%) -1.43489 4 18.41 -2.02712 ( 1.80%) -1.35255 ( 98.20%) -1.36472 5 27.89 -1.78121 ( 8.82%) -1.22948 ( 91.18%) -1.27817 6 34.28 -1.65910 ( 18.10%) -1.16831 ( 81.90%) -1.25717 7 36.24 -1.62626 ( 21.64%) -1.15186 ( 78.36%) -1.25449 8 41.51 -1.54612 ( 32.20%) -1.11167 ( 67.80%) -1.25158 9 43.28 -1.52140 ( 35.96%) -1.09926 ( 64.04%) -1.25108 10 44.88 -1.50005 ( 39.36%) -1.08855 ( 60.64%) -1.25051 11 48.48 -1.45450 ( 46.92%) -1.06568 ( 53.08%) -1.24811 12 59.23 -1.33654 ( 66.32%) -1.00637 ( 33.68%) -1.22533 13 62.25 -1.30727 ( 70.61%) -0.99163 ( 29.39%) -1.21450 14 64.72 -1.28442 ( 73.73%) -0.98012 ( 26.27%) -1.20448 15 80.05 -1.15971 ( 86.79%) -0.91713 ( 13.21%) -1.12767 16 87.18 -1.10983 ( 90.24%) -0.89185 ( 9.76%) -1.08855 17 103.63 -1.00918 ( 94.86%) -0.84064 ( 5.14%) -1.00052 18 108.30 -0.98363 ( 95.65%) -0.82758 ( 4.35%) -0.97685 19 120.45 -0.92223 ( 97.12%) -0.79609 ( 2.88%) -0.91859 20 128.34 -0.88571 ( 97.75%) -0.77728 ( 2.25%) -0.88327 21 147.07 -0.80791 ( 98.68%) -0.73693 ( 1.32%) -0.80697 22 158.94 -0.76396 ( 99.03%) -0.71394 ( 0.97%) -0.76348 23 160.86 -0.75721 ( 99.08%) -0.71039 ( 0.92%) -0.75678 24 162.35 -0.75199 ( 99.11%) -0.70765 ( 0.89%) -0.75160 25 164.66 -0.74406 ( 99.16%) -0.70347 ( 0.84%) -0.74371 26 168.65 -0.73061 ( 99.23%) -0.69637 ( 0.77%) -0.73034 27 175.82 -0.70731 ( 99.35%) -0.68404 ( 0.65%) -0.70716 28 190.13 -0.66386 ( 99.52%) -0.66087 ( 0.48%) -0.66384 29 192.84 -0.65603 ( 99.55%) -0.65667 ( 0.45%) -0.65604 30 204.58 -0.62358 ( 99.64%) -0.63916 ( 0.36%) -0.62364 31 207.28 -0.61641 ( 99.66%) -0.63527 ( 0.34%) -0.61648 32 217.90 -0.58928 ( 99.72%) -0.62047 ( 0.28%) -0.58936 33 223.12 -0.57652 ( 99.75%) -0.61347 ( 0.25%) -0.57661 34 240.17 -0.53714 ( 99.81%) -0.59164 ( 0.19%) -0.53725 35 244.21 -0.52832 ( 99.82%) -0.58670 ( 0.18%) -0.52842 36 252.04 -0.51171 ( 99.85%) -0.57736 ( 0.15%) -0.51181 37 264.01 -0.48750 ( 99.87%) -0.56361 ( 0.13%) -0.48760 38 266.58 -0.48249 ( 99.88%) -0.56074 ( 0.12%) -0.48259 39 283.18 -0.45151 ( 99.90%) -0.54284 ( 0.10%) -0.45160 40 287.26 -0.44425 ( 99.91%) -0.53861 ( 0.09%) -0.44434 41 289.35 -0.44060 ( 99.91%) -0.53646 ( 0.09%) -0.44068 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.390E+22 26660.029 163.473 167.993 ROT 0.638E+08 888.752 2.981 38.693 INT 0.248E+30 27548.781 166.454 206.686 TR 0.202E+29 1481.254 4.968 45.738 TOT 29030.0353 171.4220 252.4237 1056.1407 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.462623E-01 0.759460E+00 0.119935E+00 0.639525E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -137.313640848202 Eh :: ::.................................................:: :: total energy -137.953166101812 Eh :: :: zero point energy 0.713197587033 Eh :: :: G(RRHO) w/o ZPVE -0.073672333423 Eh :: :: G(RRHO) contrib. 0.639525253610 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -137.953166101812 Eh | | TOTAL ENTHALPY -137.193706208829 Eh | | TOTAL FREE ENERGY -137.313640848202 Eh | | GRADIENT NORM 0.000144698835 Eh/α | | HOMO-LUMO GAP 1.724930840024 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:34:19.409 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 20.067 sec * cpu-time: 0 d, 0 h, 3 min, 56.471 sec * ratio c/w: 11.784 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.161 sec * cpu-time: 0 d, 0 h, 0 min, 1.895 sec * ratio c/w: 11.759 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 4.314 sec * cpu-time: 0 d, 0 h, 0 min, 51.724 sec * ratio c/w: 11.990 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 15.348 sec * cpu-time: 0 d, 0 h, 3 min, 0.492 sec * ratio c/w: 11.760 speedup