----------------------------------------------------------- | ===================== | | 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 09:49:39.854 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 2 --ohess -- orca.xyz hostname : node066 coordinate file : orca.xyz omp threads : 8 molecular fragmentation (1/2 indicates fragments): 111111111111211121111111111111111111111111111111111111111111111111111111 11111111111111111111111111111111111111111111111222 # atoms in fragment 1/2: 117 5 fragment masses (1/2) : 693.98 18.04 CMA distance (Bohr) : 3.911 constraining FC (au) : 0.0500 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 263 : : # atomic orbitals 262 : : # shells 168 : : # electrons 264 : : 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 -141.4346920 -0.141435E+03 0.964E-05 1.65 0.0 T 2 -141.4346920 0.785008E-10 0.166E-04 1.65 54.5 T 3 -141.4346920 -0.178375E-09 0.342E-05 1.65 264.4 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6585940 -17.9213 ... ... ... ... 127 2.0000 -0.3675837 -10.0025 128 2.0000 -0.3353077 -9.1242 129 2.0000 -0.3271962 -8.9035 130 2.0000 -0.3170879 -8.6284 131 2.0000 -0.3093956 -8.4191 132 1.0000 -0.2437763 -6.6335 133 1.0000 -0.2375517 -6.4641 (HOMO) 134 -0.1769644 -4.8154 (LUMO) 135 -0.1463975 -3.9837 136 -0.0696627 -1.8956 137 -0.0316686 -0.8617 138 0.0041580 0.1131 ... ... ... 262 1.9166337 52.1543 ------------------------------------------------------------- HL-Gap 0.0605873 Eh 1.6487 eV Fermi-level -0.2419220 Eh -6.5830 eV transition dipole moment (au) for excitation: 132 133 X Y Z 0.0383 -0.0744 -0.0008 total (au/Debye): 0.084 0.213 dE (eV) : 0.169 oscillator strength : 0.41034E-04 SCC (total) 0 d, 0 h, 0 min, 0.141 sec SCC setup ... 0 min, 0.003 sec ( 1.913%) Dispersion ... 0 min, 0.002 sec ( 1.643%) classical contributions ... 0 min, 0.000 sec ( 0.183%) integral evaluation ... 0 min, 0.010 sec ( 7.290%) iterations ... 0 min, 0.029 sec ( 20.821%) molecular gradient ... 0 min, 0.064 sec ( 45.578%) printout ... 0 min, 0.032 sec ( 22.556%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -139.674809373391 Eh :: :: total w/o Gsasa/hb -139.637183552228 Eh :: :: gradient norm 0.083952019174 Eh/a0 :: :: HOMO-LUMO gap 1.648664991373 eV :: ::.................................................:: :: SCC energy -141.434692011996 Eh :: :: -> isotropic ES 0.094103911336 Eh :: :: -> anisotropic ES 0.049784628688 Eh :: :: -> anisotropic XC 0.080310078027 Eh :: :: -> dispersion -0.151302172613 Eh :: :: -> Gsolv -0.042040492475 Eh :: :: -> Gelec -0.004414671311 Eh :: :: -> Gsasa -0.042149701036 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.751268087259 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 366 : : ANC micro-cycles 20 : : degrees of freedom 360 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.3550433016776242E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.013566 0.013577 0.013623 0.013719 0.013792 0.013853 0.013936 0.014052 0.014144 0.014149 0.014279 Highest eigenvalues 1.301862 1.351419 1.375374 1.380953 1.386059 1.397816 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -141.4346920 -0.141435E+03 0.337E-05 1.65 0.0 T 2 -141.4346920 0.554223E-11 0.531E-05 1.65 170.4 T 3 -141.4346920 -0.156319E-10 0.131E-05 1.65 691.2 T SCC iter. ... 0 min, 0.028 sec gradient ... 0 min, 0.062 sec * total energy : -139.6748094 Eh change -0.1125500E-10 Eh gradient norm : 0.0839520 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3238179 α lambda -0.1441148E-01 maximum displ.: 0.1021602 α in ANC's #150, #86, #57, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -141.5166964 -0.141517E+03 0.127E-01 1.64 0.0 T 2 -141.5167869 -0.904157E-04 0.117E-01 1.63 1.0 T 3 -141.5168368 -0.499235E-04 0.812E-02 1.64 1.0 T 4 -141.5168530 -0.161826E-04 0.217E-02 1.64 1.0 T 5 -141.5168627 -0.975147E-05 0.160E-02 1.64 1.0 T 6 -141.5168661 -0.334732E-05 0.642E-03 1.64 1.4 T 7 -141.5168654 0.613922E-06 0.394E-03 1.64 2.3 T 8 -141.5168662 -0.803307E-06 0.151E-03 1.64 6.0 T 9 -141.5168663 -0.408857E-07 0.123E-03 1.64 7.3 T 10 -141.5168663 -0.969101E-08 0.224E-04 1.64 40.5 T 11 -141.5168663 -0.116822E-08 0.136E-04 1.64 66.8 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.063 sec * total energy : -139.6845292 Eh change -0.9719810E-02 Eh gradient norm : 0.0344246 Eh/α predicted -0.7962304E-02 ( -18.08%) displ. norm : 0.2963623 α lambda -0.4217982E-02 maximum displ.: 0.0900717 α in ANC's #57, #86, #28, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -141.5602334 -0.141560E+03 0.779E-02 1.62 0.0 T 2 -141.5602664 -0.330568E-04 0.882E-02 1.61 1.0 T 3 -141.5603060 -0.395284E-04 0.412E-02 1.61 1.0 T 4 -141.5603100 -0.407116E-05 0.150E-02 1.61 1.0 T 5 -141.5603124 -0.233808E-05 0.743E-03 1.61 1.2 T 6 -141.5603126 -0.209468E-06 0.380E-03 1.61 2.4 T 7 -141.5603126 -0.521435E-07 0.133E-03 1.61 6.8 T 8 -141.5603126 0.298917E-08 0.980E-04 1.61 9.2 T 9 -141.5603127 -0.273155E-07 0.396E-04 1.61 22.8 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.062 sec * total energy : -139.6870344 Eh change -0.2505265E-02 Eh gradient norm : 0.0087779 Eh/α predicted -0.2296277E-02 ( -8.34%) displ. norm : 0.2116537 α lambda -0.7698570E-03 maximum displ.: 0.0832089 α in ANC's #28, #17, #57, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -141.5621525 -0.141562E+03 0.404E-02 1.60 0.0 T 2 -141.5621458 0.672443E-05 0.553E-02 1.59 1.0 T 3 -141.5621628 -0.170019E-04 0.170E-02 1.59 1.0 T 4 -141.5621630 -0.202040E-06 0.773E-03 1.59 1.2 T 5 -141.5621636 -0.674716E-06 0.434E-03 1.59 2.1 T 6 -141.5621638 -0.131332E-06 0.990E-04 1.59 9.1 T 7 -141.5621637 0.246816E-07 0.764E-04 1.59 11.9 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.063 sec * total energy : -139.6876139 Eh change -0.5794724E-03 Eh gradient norm : 0.0087562 Eh/α predicted -0.4021817E-03 ( -30.60%) displ. norm : 0.3246328 α lambda -0.7883550E-03 maximum displ.: 0.1239099 α in ANC's #17, #28, #21, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -141.5588792 -0.141559E+03 0.456E-02 1.59 0.0 T 2 -141.5588779 0.133581E-05 0.525E-02 1.58 1.0 T 3 -141.5588893 -0.114748E-04 0.233E-02 1.59 1.0 T 4 -141.5588895 -0.144711E-06 0.115E-02 1.59 1.0 T 5 -141.5588909 -0.139663E-05 0.608E-03 1.59 1.5 T 6 -141.5588913 -0.382324E-06 0.143E-03 1.59 6.3 T 7 -141.5588912 0.324547E-07 0.103E-03 1.59 8.8 T 8 -141.5588913 -0.629704E-07 0.518E-04 1.59 17.5 T 9 -141.5588913 -0.184585E-08 0.269E-04 1.59 33.7 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.063 sec * total energy : -139.6881482 Eh change -0.5343066E-03 Eh gradient norm : 0.0082805 Eh/α predicted -0.4357311E-03 ( -18.45%) displ. norm : 0.2917260 α lambda -0.4664135E-03 maximum displ.: 0.1171586 α in ANC's #17, #28, #5, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -141.5541760 -0.141554E+03 0.498E-02 1.60 0.0 T 2 -141.5541571 0.188741E-04 0.763E-02 1.59 1.0 T 3 -141.5541869 -0.297628E-04 0.179E-02 1.60 1.0 T 4 -141.5541868 0.698295E-07 0.994E-03 1.60 1.0 T 5 -141.5541875 -0.750868E-06 0.509E-03 1.60 1.8 T 6 -141.5541877 -0.178618E-06 0.105E-03 1.60 8.6 T 7 -141.5541877 -0.343454E-08 0.677E-04 1.60 13.4 T 8 -141.5541877 -0.146377E-08 0.504E-04 1.60 18.0 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.063 sec * total energy : -139.6884348 Eh change -0.2865986E-03 Eh gradient norm : 0.0124649 Eh/α predicted -0.2530541E-03 ( -11.70%) displ. norm : 0.3326237 α lambda -0.5710487E-03 maximum displ.: 0.1413163 α in ANC's #17, #5, #7, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -141.5532588 -0.141553E+03 0.456E-02 1.62 0.0 T 2 -141.5532451 0.136625E-04 0.666E-02 1.62 1.0 T 3 -141.5532719 -0.267390E-04 0.183E-02 1.62 1.0 T 4 -141.5532722 -0.324574E-06 0.101E-02 1.62 1.0 T 5 -141.5532727 -0.561267E-06 0.736E-03 1.62 1.2 T 6 -141.5532730 -0.234268E-06 0.120E-03 1.62 7.6 T 7 -141.5532730 -0.526552E-08 0.795E-04 1.62 11.4 T 8 -141.5532730 -0.624993E-10 0.787E-04 1.62 11.5 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.062 sec * total energy : -139.6886722 Eh change -0.2373755E-03 Eh gradient norm : 0.0096943 Eh/α predicted -0.3171191E-03 ( 33.59%) displ. norm : 0.1450540 α lambda -0.3039191E-03 maximum displ.: 0.0504391 α in ANC's #5, #17, #7, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -141.5557638 -0.141556E+03 0.228E-02 1.63 0.0 T 2 -141.5557592 0.468530E-05 0.353E-02 1.63 1.0 T 3 -141.5557671 -0.797371E-05 0.900E-03 1.63 1.0 T 4 -141.5557663 0.804841E-06 0.503E-03 1.63 1.8 T 5 -141.5557673 -0.100073E-05 0.225E-03 1.63 4.0 T 6 -141.5557673 -0.156629E-07 0.934E-04 1.63 9.7 T 7 -141.5557674 -0.208027E-07 0.413E-04 1.63 21.9 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.064 sec * total energy : -139.6888873 Eh change -0.2150693E-03 Eh gradient norm : 0.0042021 Eh/α predicted -0.1551574E-03 ( -27.86%) displ. norm : 0.1848271 α lambda -0.2040239E-03 maximum displ.: 0.0731985 α in ANC's #5, #7, #17, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -141.5599705 -0.141560E+03 0.191E-02 1.65 0.0 T 2 -141.5599693 0.118497E-05 0.269E-02 1.65 1.0 T 3 -141.5599738 -0.441580E-05 0.881E-03 1.65 1.0 T 4 -141.5599728 0.953354E-06 0.444E-03 1.65 2.0 T 5 -141.5599739 -0.108104E-05 0.241E-03 1.65 3.8 T 6 -141.5599740 -0.123890E-06 0.983E-04 1.65 9.2 T 7 -141.5599740 0.200114E-08 0.647E-04 1.65 14.0 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.063 sec * total energy : -139.6890208 Eh change -0.1335415E-03 Eh gradient norm : 0.0042079 Eh/α predicted -0.1055012E-03 ( -21.00%) displ. norm : 0.1631446 α lambda -0.9708235E-04 maximum displ.: 0.0729992 α in ANC's #5, #7, #17, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -141.5606925 -0.141561E+03 0.153E-02 1.66 0.0 T 2 -141.5606917 0.753802E-06 0.207E-02 1.66 1.0 T 3 -141.5606941 -0.234687E-05 0.721E-03 1.66 1.3 T 4 -141.5606939 0.161689E-06 0.289E-03 1.66 3.1 T 5 -141.5606942 -0.237600E-06 0.167E-03 1.66 5.4 T 6 -141.5606942 -0.629849E-07 0.655E-04 1.66 13.8 T 7 -141.5606942 0.662305E-08 0.449E-04 1.66 20.2 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.063 sec * total energy : -139.6890880 Eh change -0.6722419E-04 Eh gradient norm : 0.0030490 Eh/α predicted -0.4983600E-04 ( -25.87%) displ. norm : 0.1774442 α lambda -0.8787934E-04 maximum displ.: 0.0875538 α in ANC's #5, #7, #17, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -141.5611919 -0.141561E+03 0.176E-02 1.67 0.0 T 2 -141.5611912 0.704040E-06 0.276E-02 1.67 1.0 T 3 -141.5611941 -0.290088E-05 0.682E-03 1.67 1.3 T 4 -141.5611941 -0.279084E-07 0.325E-03 1.67 2.8 T 5 -141.5611942 -0.827405E-07 0.214E-03 1.67 4.2 T 6 -141.5611942 -0.280655E-07 0.621E-04 1.67 14.6 T 7 -141.5611942 0.379254E-08 0.376E-04 1.67 24.1 T SCC iter. ... 0 min, 0.062 sec gradient ... 0 min, 0.063 sec * total energy : -139.6891377 Eh change -0.4967623E-04 Eh gradient norm : 0.0031329 Eh/α predicted -0.4532336E-04 ( -8.76%) displ. norm : 0.1454962 α lambda -0.5789395E-04 maximum displ.: 0.0784399 α in ANC's #5, #7, #17, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -141.5593703 -0.141559E+03 0.133E-02 1.67 0.0 T 2 -141.5593698 0.518884E-06 0.172E-02 1.67 1.0 T 3 -141.5593710 -0.123263E-05 0.634E-03 1.67 1.4 T 4 -141.5593710 -0.106535E-07 0.224E-03 1.67 4.0 T 5 -141.5593711 -0.675670E-07 0.166E-03 1.67 5.5 T 6 -141.5593711 -0.214578E-07 0.404E-04 1.67 22.4 T 7 -141.5593711 0.187387E-08 0.278E-04 1.67 32.6 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.063 sec * total energy : -139.6891761 Eh change -0.3838698E-04 Eh gradient norm : 0.0020036 Eh/α predicted -0.2956071E-04 ( -22.99%) displ. norm : 0.1294624 α lambda -0.5189426E-04 maximum displ.: 0.0706096 α in ANC's #5, #7, #3, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -141.5589866 -0.141559E+03 0.949E-03 1.66 0.0 T 2 -141.5589867 -0.613957E-07 0.935E-03 1.66 1.0 T 3 -141.5589871 -0.433783E-06 0.545E-03 1.66 1.7 T 4 -141.5589871 0.718432E-07 0.208E-03 1.66 4.4 T 5 -141.5589872 -0.116322E-06 0.102E-03 1.66 8.9 T 6 -141.5589872 -0.510654E-07 0.339E-04 1.66 26.7 T 7 -141.5589872 -0.230301E-09 0.286E-04 1.66 31.7 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.063 sec * total energy : -139.6892157 Eh change -0.3956190E-04 Eh gradient norm : 0.0026095 Eh/α predicted -0.2638235E-04 ( -33.31%) displ. norm : 0.2158364 α lambda -0.7098527E-04 maximum displ.: 0.1225194 α in ANC's #5, #7, #3, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -141.5578431 -0.141558E+03 0.141E-02 1.65 0.0 T 2 -141.5578428 0.255497E-06 0.171E-02 1.65 1.0 T 3 -141.5578440 -0.120984E-05 0.730E-03 1.65 1.2 T 4 -141.5578438 0.258608E-06 0.287E-03 1.65 3.2 T 5 -141.5578441 -0.330880E-06 0.162E-03 1.65 5.6 T 6 -141.5578441 -0.367190E-07 0.585E-04 1.65 15.5 T 7 -141.5578441 -0.268810E-08 0.308E-04 1.65 29.4 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.063 sec * total energy : -139.6892640 Eh change -0.4829541E-04 Eh gradient norm : 0.0026082 Eh/α predicted -0.3714910E-04 ( -23.08%) displ. norm : 0.1675695 α lambda -0.5004749E-04 maximum displ.: 0.0874365 α in ANC's #5, #7, #3, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -141.5588445 -0.141559E+03 0.138E-02 1.64 0.0 T 2 -141.5588444 0.118858E-06 0.175E-02 1.64 1.0 T 3 -141.5588457 -0.128081E-05 0.663E-03 1.64 1.4 T 4 -141.5588457 -0.273675E-08 0.287E-03 1.64 3.2 T 5 -141.5588458 -0.982294E-07 0.136E-03 1.64 6.6 T 6 -141.5588458 -0.316573E-07 0.384E-04 1.64 23.6 T 7 -141.5588458 0.649891E-09 0.233E-04 1.64 38.8 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.063 sec * total energy : -139.6893007 Eh change -0.3675662E-04 Eh gradient norm : 0.0026398 Eh/α predicted -0.2572704E-04 ( -30.01%) displ. norm : 0.2126596 α lambda -0.5646643E-04 maximum displ.: 0.1215319 α in ANC's #7, #5, #3, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -141.5593156 -0.141559E+03 0.154E-02 1.63 0.0 T 2 -141.5593156 0.886709E-07 0.194E-02 1.63 1.0 T 3 -141.5593170 -0.144795E-05 0.766E-03 1.63 1.2 T 4 -141.5593171 -0.602072E-07 0.296E-03 1.63 3.1 T 5 -141.5593171 -0.832082E-07 0.184E-03 1.63 4.9 T 6 -141.5593172 -0.157673E-07 0.370E-04 1.63 24.5 T 7 -141.5593172 -0.510170E-09 0.250E-04 1.63 36.2 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.063 sec * total energy : -139.6893432 Eh change -0.4246544E-04 Eh gradient norm : 0.0015692 Eh/α predicted -0.2951093E-04 ( -30.51%) displ. norm : 0.2843287 α lambda -0.4827375E-04 maximum displ.: 0.1653759 α in ANC's #7, #5, #3, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -141.5606563 -0.141561E+03 0.224E-02 1.62 0.0 T 2 -141.5606544 0.189955E-05 0.297E-02 1.63 1.0 T 3 -141.5606588 -0.434413E-05 0.103E-02 1.63 1.0 T 4 -141.5606589 -0.113311E-06 0.440E-03 1.63 2.1 T 5 -141.5606591 -0.149657E-06 0.285E-03 1.63 3.2 T 6 -141.5606591 -0.499415E-07 0.522E-04 1.63 17.3 T 7 -141.5606591 0.672571E-09 0.325E-04 1.63 27.9 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.063 sec * total energy : -139.6893916 Eh change -0.4845674E-04 Eh gradient norm : 0.0020885 Eh/α predicted -0.2500846E-04 ( -48.39%) displ. norm : 0.1401272 α lambda -0.3184994E-04 maximum displ.: 0.0824892 α in ANC's #7, #5, #3, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -141.5604757 -0.141560E+03 0.967E-03 1.63 0.0 T 2 -141.5604751 0.612738E-06 0.126E-02 1.63 1.0 T 3 -141.5604759 -0.844656E-06 0.463E-03 1.63 2.0 T 4 -141.5604759 -0.380273E-07 0.156E-03 1.63 5.8 T 5 -141.5604760 -0.136070E-07 0.622E-04 1.63 14.6 T 6 -141.5604760 -0.214757E-08 0.145E-04 1.63 62.3 T SCC iter. ... 0 min, 0.055 sec gradient ... 0 min, 0.064 sec * total energy : -139.6894193 Eh change -0.2769432E-04 Eh gradient norm : 0.0017983 Eh/α predicted -0.1624213E-04 ( -41.35%) displ. norm : 0.4228160 α lambda -0.6422411E-04 maximum displ.: 0.2440022 α in ANC's #7, #5, #3, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -141.5597240 -0.141560E+03 0.303E-02 1.63 0.0 T 2 -141.5597177 0.630992E-05 0.397E-02 1.63 1.0 T 3 -141.5597264 -0.872127E-05 0.141E-02 1.63 1.0 T 4 -141.5597267 -0.307993E-06 0.413E-03 1.63 2.2 T 5 -141.5597268 -0.157852E-06 0.203E-03 1.63 4.5 T 6 -141.5597269 -0.145821E-07 0.512E-04 1.63 17.7 T 7 -141.5597269 -0.359231E-08 0.340E-04 1.63 26.6 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.062 sec * total energy : -139.6894758 Eh change -0.5646441E-04 Eh gradient norm : 0.0016487 Eh/α predicted -0.3466858E-04 ( -38.60%) displ. norm : 0.1746645 α lambda -0.1949956E-04 maximum displ.: 0.1024479 α in ANC's #7, #5, #3, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -141.5593304 -0.141559E+03 0.116E-02 1.62 0.0 T 2 -141.5593296 0.766777E-06 0.146E-02 1.63 1.0 T 3 -141.5593307 -0.107675E-05 0.571E-03 1.63 1.6 T 4 -141.5593307 -0.155453E-07 0.151E-03 1.63 6.0 T 5 -141.5593308 -0.586035E-07 0.720E-04 1.63 12.6 T 6 -141.5593308 -0.180790E-08 0.208E-04 1.63 43.6 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.062 sec * total energy : -139.6894999 Eh change -0.2411375E-04 Eh gradient norm : 0.0011398 Eh/α predicted -0.9885941E-05 ( -59.00%) displ. norm : 0.2845783 α lambda -0.3615233E-04 maximum displ.: 0.1619048 α in ANC's #7, #5, #3, ... * RMSD in coord.: 0.2973636 α energy gain -0.1469054E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9894064957630965E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010029 0.010070 0.010160 0.010231 0.010264 0.010387 0.010520 0.010596 0.010613 0.010670 0.010880 Highest eigenvalues 1.308255 1.425408 1.450646 1.460106 1.466684 1.477791 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -141.5595392 -0.141560E+03 0.189E-02 1.62 0.0 T 2 -141.5595377 0.150904E-05 0.217E-02 1.62 1.0 T 3 -141.5595399 -0.216045E-05 0.995E-03 1.62 1.0 T 4 -141.5595401 -0.175614E-06 0.146E-03 1.62 6.2 T 5 -141.5595401 -0.675211E-07 0.124E-03 1.62 7.3 T 6 -141.5595402 -0.185262E-07 0.344E-04 1.62 26.3 T 7 -141.5595401 0.121224E-08 0.205E-04 1.62 44.2 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.063 sec * total energy : -139.6895355 Eh change -0.3556738E-04 Eh gradient norm : 0.0012311 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0390211 α lambda -0.1593001E-05 maximum displ.: 0.0123950 α in ANC's #11, #28, #5, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -141.5597494 -0.141560E+03 0.651E-03 1.62 0.0 T 2 -141.5597493 0.142268E-06 0.806E-03 1.62 1.1 T 3 -141.5597496 -0.287602E-06 0.315E-03 1.62 2.9 T 4 -141.5597496 0.142788E-07 0.978E-04 1.62 9.3 T 5 -141.5597496 -0.387129E-07 0.492E-04 1.62 18.4 T SCC iter. ... 0 min, 0.045 sec gradient ... 0 min, 0.063 sec * total energy : -139.6895478 Eh change -0.1232051E-04 Eh gradient norm : 0.0005010 Eh/α predicted -0.5602255E-05 ( -54.53%) displ. norm : 0.0905317 α lambda -0.1535322E-04 maximum displ.: 0.0341185 α in ANC's #11, #7, #5, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -141.5599327 -0.141560E+03 0.107E-02 1.62 0.0 T 2 -141.5599321 0.601726E-06 0.154E-02 1.62 1.0 T 3 -141.5599331 -0.971202E-06 0.448E-03 1.62 2.0 T 4 -141.5599330 0.112304E-06 0.213E-03 1.62 4.2 T 5 -141.5599332 -0.151066E-06 0.815E-04 1.62 11.1 T 6 -141.5599332 -0.286684E-08 0.294E-04 1.62 30.8 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.063 sec * total energy : -139.6895631 Eh change -0.1529630E-04 Eh gradient norm : 0.0009476 Eh/α predicted -0.7705629E-05 ( -49.62%) displ. norm : 0.0974100 α lambda -0.1091173E-04 maximum displ.: 0.0391884 α in ANC's #11, #7, #5, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -141.5598550 -0.141560E+03 0.916E-03 1.62 0.0 T 2 -141.5598548 0.218805E-06 0.119E-02 1.62 1.0 T 3 -141.5598553 -0.482446E-06 0.442E-03 1.62 2.0 T 4 -141.5598553 -0.100233E-07 0.114E-03 1.62 7.9 T 5 -141.5598553 -0.192329E-07 0.888E-04 1.62 10.2 T 6 -141.5598553 -0.106812E-07 0.240E-04 1.62 37.7 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.063 sec * total energy : -139.6895752 Eh change -0.1212016E-04 Eh gradient norm : 0.0010638 Eh/α predicted -0.5479511E-05 ( -54.79%) displ. norm : 0.1409407 α lambda -0.1373849E-04 maximum displ.: 0.0588456 α in ANC's #7, #11, #5, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -141.5596966 -0.141560E+03 0.124E-02 1.62 0.0 T 2 -141.5596959 0.674886E-06 0.174E-02 1.62 1.0 T 3 -141.5596971 -0.110863E-05 0.549E-03 1.62 1.6 T 4 -141.5596970 0.205141E-07 0.232E-03 1.62 3.9 T 5 -141.5596971 -0.652481E-07 0.148E-03 1.62 6.1 T 6 -141.5596971 -0.128546E-07 0.194E-04 1.62 46.7 T 7 -141.5596971 -0.469413E-09 0.144E-04 1.62 62.9 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.063 sec * total energy : -139.6895908 Eh change -0.1558031E-04 Eh gradient norm : 0.0006914 Eh/α predicted -0.6930240E-05 ( -55.52%) displ. norm : 0.1916291 α lambda -0.1665675E-04 maximum displ.: 0.0804858 α in ANC's #7, #5, #11, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -141.5595506 -0.141560E+03 0.154E-02 1.62 0.0 T 2 -141.5595496 0.102652E-05 0.223E-02 1.62 1.0 T 3 -141.5595515 -0.189775E-05 0.669E-03 1.62 1.4 T 4 -141.5595514 0.638602E-07 0.326E-03 1.62 2.8 T 5 -141.5595516 -0.113772E-06 0.191E-03 1.62 4.7 T 6 -141.5595516 -0.217336E-07 0.279E-04 1.62 32.5 T 7 -141.5595516 0.143899E-09 0.274E-04 1.62 33.0 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.062 sec * total energy : -139.6896073 Eh change -0.1652952E-04 Eh gradient norm : 0.0006952 Eh/α predicted -0.8464379E-05 ( -48.79%) displ. norm : 0.1884867 α lambda 0.1912851E-05 maximum displ.: 0.0791518 α in ANC's #7, #5, #11, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -141.5591357 -0.141559E+03 0.153E-02 1.62 0.0 T 2 -141.5591346 0.105423E-05 0.225E-02 1.62 1.0 T 3 -141.5591366 -0.192782E-05 0.655E-03 1.62 1.4 T 4 -141.5591365 0.645721E-07 0.325E-03 1.62 2.8 T 5 -141.5591366 -0.111011E-06 0.190E-03 1.62 4.8 T 6 -141.5591366 -0.218434E-07 0.278E-04 1.62 32.6 T 7 -141.5591366 0.136254E-09 0.277E-04 1.62 32.7 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.063 sec * total energy : -139.6896070 Eh change 0.2757419E-06 Eh gradient norm : 0.0014728 Eh/α predicted 0.9703560E-06 ( 251.91%) displ. norm : 0.0581887 α lambda -0.1723503E-04 maximum displ.: 0.0245666 α in ANC's #5, #7, #15, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -141.5594819 -0.141559E+03 0.241E-02 1.63 0.0 T 2 -141.5594749 0.701179E-05 0.507E-02 1.62 1.0 T 3 -141.5594841 -0.917720E-05 0.327E-03 1.63 2.8 T 4 -141.5594840 0.756549E-07 0.379E-03 1.63 2.4 T 5 -141.5594841 -0.973612E-07 0.681E-04 1.63 13.3 T 6 -141.5594841 -0.428989E-08 0.222E-04 1.63 40.8 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.063 sec * total energy : -139.6896214 Eh change -0.1431386E-04 Eh gradient norm : 0.0011082 Eh/α predicted -0.8632301E-05 ( -39.69%) displ. norm : 0.0488694 α lambda -0.1058189E-04 maximum displ.: 0.0196203 α in ANC's #5, #21, #40, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -141.5600038 -0.141560E+03 0.698E-03 1.62 0.0 T 2 -141.5600039 -0.126225E-06 0.699E-03 1.62 1.3 T 3 -141.5600041 -0.208286E-06 0.390E-03 1.62 2.3 T 4 -141.5600042 -0.495824E-07 0.184E-03 1.62 4.9 T 5 -141.5600042 -0.237337E-07 0.108E-03 1.62 8.4 T 6 -141.5600042 -0.615728E-08 0.166E-04 1.62 54.6 T 7 -141.5600042 -0.102744E-09 0.105E-04 1.62 86.4 T SCC iter. ... 0 min, 0.062 sec gradient ... 0 min, 0.063 sec * total energy : -139.6896330 Eh change -0.1160184E-04 Eh gradient norm : 0.0006872 Eh/α predicted -0.5297013E-05 ( -54.34%) displ. norm : 0.1229153 α lambda -0.1334893E-04 maximum displ.: 0.0645130 α in ANC's #5, #7, #2, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -141.5600212 -0.141560E+03 0.115E-02 1.62 0.0 T 2 -141.5600206 0.614601E-06 0.158E-02 1.62 1.0 T 3 -141.5600220 -0.140743E-05 0.492E-03 1.62 1.8 T 4 -141.5600220 0.153595E-07 0.315E-03 1.62 2.9 T 5 -141.5600221 -0.104862E-06 0.132E-03 1.62 6.9 T 6 -141.5600221 -0.118033E-07 0.299E-04 1.62 30.3 T 7 -141.5600221 -0.375167E-10 0.133E-04 1.62 68.0 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.063 sec * total energy : -139.6896467 Eh change -0.1378059E-04 Eh gradient norm : 0.0006497 Eh/α predicted -0.6719585E-05 ( -51.24%) displ. norm : 0.1526458 α lambda -0.9020147E-05 maximum displ.: 0.0817749 α in ANC's #5, #7, #2, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -141.5597026 -0.141560E+03 0.111E-02 1.62 0.0 T 2 -141.5597021 0.528809E-06 0.150E-02 1.62 1.0 T 3 -141.5597030 -0.915752E-06 0.498E-03 1.62 1.8 T 4 -141.5597030 -0.229224E-08 0.234E-03 1.62 3.9 T 5 -141.5597030 -0.429687E-07 0.128E-03 1.62 7.1 T 6 -141.5597030 -0.109835E-07 0.144E-04 1.62 62.9 T 7 -141.5597030 0.638352E-10 0.125E-04 1.62 72.2 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.064 sec * total energy : -139.6896579 Eh change -0.1112086E-04 Eh gradient norm : 0.0006221 Eh/α predicted -0.4557910E-05 ( -59.01%) displ. norm : 0.1862078 α lambda -0.1098531E-04 maximum displ.: 0.1006714 α in ANC's #5, #7, #2, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -141.5595012 -0.141560E+03 0.112E-02 1.61 0.0 T 2 -141.5595009 0.288961E-06 0.116E-02 1.61 1.0 T 3 -141.5595013 -0.450776E-06 0.651E-03 1.61 1.4 T 4 -141.5595014 -0.891899E-07 0.172E-03 1.61 5.3 T 5 -141.5595015 -0.466752E-07 0.922E-04 1.61 9.8 T 6 -141.5595015 -0.591552E-08 0.174E-04 1.61 51.9 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.063 sec * total energy : -139.6896724 Eh change -0.1454625E-04 Eh gradient norm : 0.0005761 Eh/α predicted -0.5579407E-05 ( -61.64%) displ. norm : 0.2583870 α lambda -0.1632098E-04 maximum displ.: 0.1416642 α in ANC's #5, #2, #7, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -141.5592713 -0.141559E+03 0.146E-02 1.61 0.0 T 2 -141.5592710 0.313475E-06 0.134E-02 1.61 1.0 T 3 -141.5592714 -0.354552E-06 0.955E-03 1.61 1.0 T 4 -141.5592717 -0.267704E-06 0.210E-03 1.61 4.3 T 5 -141.5592717 -0.541425E-07 0.138E-03 1.61 6.6 T 6 -141.5592717 -0.775489E-08 0.180E-04 1.61 50.3 T 7 -141.5592717 0.254090E-10 0.144E-04 1.61 62.9 T SCC iter. ... 0 min, 0.062 sec gradient ... 0 min, 0.063 sec * total energy : -139.6896942 Eh change -0.2180756E-04 Eh gradient norm : 0.0006636 Eh/α predicted -0.8405291E-05 ( -61.46%) displ. norm : 0.3906551 α lambda -0.2471026E-04 maximum displ.: 0.2177207 α in ANC's #5, #2, #7, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -141.5589327 -0.141559E+03 0.209E-02 1.60 0.0 T 2 -141.5589323 0.396170E-06 0.172E-02 1.60 1.0 T 3 -141.5589322 0.711562E-07 0.158E-02 1.60 1.0 T 4 -141.5589331 -0.897022E-06 0.282E-03 1.60 3.2 T 5 -141.5589332 -0.620001E-07 0.151E-03 1.60 6.0 T 6 -141.5589332 -0.135226E-07 0.284E-04 1.60 31.8 T 7 -141.5589332 0.827043E-09 0.195E-04 1.60 46.4 T SCC iter. ... 0 min, 0.062 sec gradient ... 0 min, 0.064 sec * total energy : -139.6897259 Eh change -0.3164053E-04 Eh gradient norm : 0.0010447 Eh/α predicted -0.1319529E-04 ( -58.30%) displ. norm : 0.4128063 α lambda -0.2505752E-04 maximum displ.: 0.2350816 α in ANC's #5, #2, #7, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -141.5588624 -0.141559E+03 0.219E-02 1.60 0.0 T 2 -141.5588616 0.847027E-06 0.200E-02 1.60 1.0 T 3 -141.5588622 -0.628782E-06 0.152E-02 1.60 1.0 T 4 -141.5588629 -0.711151E-06 0.299E-03 1.60 3.0 T 5 -141.5588630 -0.938422E-07 0.119E-03 1.60 7.6 T 6 -141.5588630 -0.918371E-08 0.290E-04 1.60 31.3 T 7 -141.5588630 0.108915E-08 0.227E-04 1.60 39.9 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.064 sec * total energy : -139.6897566 Eh change -0.3075395E-04 Eh gradient norm : 0.0012019 Eh/α predicted -0.1347955E-04 ( -56.17%) displ. norm : 0.3586778 α lambda -0.2273177E-04 maximum displ.: 0.2095345 α in ANC's #5, #2, #6, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -141.5592598 -0.141559E+03 0.177E-02 1.60 0.0 T 2 -141.5592596 0.200166E-06 0.132E-02 1.60 1.0 T 3 -141.5592590 0.578003E-06 0.151E-02 1.60 1.0 T 4 -141.5592600 -0.977135E-06 0.169E-03 1.60 5.4 T 5 -141.5592600 -0.714471E-07 0.856E-04 1.60 10.6 T 6 -141.5592600 -0.207652E-08 0.269E-04 1.60 33.7 T SCC iter. ... 0 min, 0.055 sec gradient ... 0 min, 0.065 sec * total energy : -139.6897849 Eh change -0.2831023E-04 Eh gradient norm : 0.0009254 Eh/α predicted -0.1201629E-04 ( -57.55%) displ. norm : 0.4656171 α lambda -0.2944238E-04 maximum displ.: 0.2761739 α in ANC's #5, #2, #6, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -141.5592533 -0.141559E+03 0.234E-02 1.60 0.0 T 2 -141.5592525 0.795151E-06 0.203E-02 1.60 1.0 T 3 -141.5592529 -0.347663E-06 0.173E-02 1.60 1.0 T 4 -141.5592537 -0.873999E-06 0.282E-03 1.60 3.2 T 5 -141.5592539 -0.213362E-06 0.102E-03 1.60 8.9 T 6 -141.5592540 -0.463024E-08 0.386E-04 1.60 23.4 T 7 -141.5592540 -0.299571E-08 0.236E-04 1.60 38.4 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.063 sec * total energy : -139.6898211 Eh change -0.3618554E-04 Eh gradient norm : 0.0008456 Eh/α predicted -0.1614323E-04 ( -55.39%) displ. norm : 0.4153243 α lambda -0.2747071E-04 maximum displ.: 0.2516524 α in ANC's #5, #2, #6, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -141.5598049 -0.141560E+03 0.194E-02 1.60 0.0 T 2 -141.5598046 0.296200E-06 0.147E-02 1.60 1.0 T 3 -141.5598040 0.567730E-06 0.158E-02 1.60 1.0 T 4 -141.5598051 -0.116138E-05 0.173E-03 1.60 5.2 T 5 -141.5598053 -0.140004E-06 0.102E-03 1.60 8.9 T 6 -141.5598053 -0.315640E-08 0.374E-04 1.60 24.2 T 7 -141.5598053 -0.136552E-08 0.245E-04 1.60 37.0 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.064 sec * total energy : -139.6898527 Eh change -0.3161395E-04 Eh gradient norm : 0.0004657 Eh/α predicted -0.1478984E-04 ( -53.22%) displ. norm : 0.3537407 α lambda -0.1816411E-04 maximum displ.: 0.2159577 α in ANC's #5, #2, #1, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -141.5594006 -0.141559E+03 0.178E-02 1.60 0.0 T 2 -141.5594002 0.381811E-06 0.148E-02 1.60 1.0 T 3 -141.5594003 -0.795117E-07 0.130E-02 1.60 1.0 T 4 -141.5594009 -0.621596E-06 0.142E-03 1.60 6.4 T 5 -141.5594009 -0.666685E-07 0.104E-03 1.60 8.7 T 6 -141.5594009 -0.740349E-08 0.272E-04 1.60 33.3 T 7 -141.5594009 0.264606E-09 0.230E-04 1.60 39.3 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.066 sec * total energy : -139.6898717 Eh change -0.1896051E-04 Eh gradient norm : 0.0007146 Eh/α predicted -0.9588626E-05 ( -49.43%) displ. norm : 0.1809843 α lambda -0.1199124E-04 maximum displ.: 0.1122553 α in ANC's #5, #2, #1, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -141.5604326 -0.141560E+03 0.102E-02 1.60 0.0 T 2 -141.5604322 0.435275E-06 0.127E-02 1.60 1.0 T 3 -141.5604329 -0.677783E-06 0.507E-03 1.60 1.8 T 4 -141.5604329 -0.248252E-07 0.188E-03 1.60 4.8 T 5 -141.5604329 -0.284605E-07 0.811E-04 1.60 11.2 T 6 -141.5604329 -0.428071E-08 0.163E-04 1.60 55.4 T SCC iter. ... 0 min, 0.055 sec gradient ... 0 min, 0.064 sec * total energy : -139.6898825 Eh change -0.1083125E-04 Eh gradient norm : 0.0007600 Eh/α predicted -0.6086442E-05 ( -43.81%) displ. norm : 0.1742545 α lambda -0.9226411E-05 maximum displ.: 0.1064832 α in ANC's #5, #2, #1, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -141.5598689 -0.141560E+03 0.106E-02 1.59 0.0 T 2 -141.5598686 0.282262E-06 0.115E-02 1.59 1.0 T 3 -141.5598690 -0.454682E-06 0.578E-03 1.59 1.6 T 4 -141.5598691 -0.442778E-07 0.212E-03 1.59 4.3 T 5 -141.5598691 -0.396504E-07 0.984E-04 1.59 9.2 T 6 -141.5598691 -0.602907E-08 0.147E-04 1.59 61.4 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.063 sec * total energy : -139.6898917 Eh change -0.9207961E-05 Eh gradient norm : 0.0005174 Eh/α predicted -0.4678816E-05 ( -49.19%) displ. norm : 0.1793155 α lambda 0.2186233E-05 maximum displ.: 0.1095874 α in ANC's #5, #2, #1, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -141.5591360 -0.141559E+03 0.109E-02 1.59 0.0 T 2 -141.5591357 0.290850E-06 0.118E-02 1.59 1.0 T 3 -141.5591362 -0.474143E-06 0.593E-03 1.59 1.5 T 4 -141.5591362 -0.464862E-07 0.217E-03 1.59 4.2 T 5 -141.5591363 -0.420334E-07 0.101E-03 1.59 9.0 T 6 -141.5591363 -0.629481E-08 0.153E-04 1.59 59.0 T 7 -141.5591363 0.208900E-09 0.134E-04 1.59 67.8 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.066 sec * total energy : -139.6898907 Eh change 0.1007956E-05 Eh gradient norm : 0.0012944 Eh/α predicted 0.1106141E-05 ( 9.74%) displ. norm : 0.0877956 α lambda -0.1037862E-04 maximum displ.: 0.0427870 α in ANC's #5, #6, #2, ... * RMSD in coord.: 0.3667699 α energy gain -0.3908054E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9834277737598162E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010026 0.010071 0.010163 0.010174 0.010276 0.010394 0.010529 0.010576 0.010611 0.010623 0.010885 Highest eigenvalues 1.308009 1.424394 1.449701 1.459542 1.467131 1.477395 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -141.5598289 -0.141560E+03 0.659E-03 1.59 0.0 T 2 -141.5598289 0.160632E-07 0.570E-03 1.59 1.6 T 3 -141.5598289 -0.339619E-07 0.458E-03 1.59 2.0 T 4 -141.5598290 -0.490252E-07 0.945E-04 1.59 9.6 T 5 -141.5598290 -0.143278E-07 0.482E-04 1.59 18.8 T SCC iter. ... 0 min, 0.047 sec gradient ... 0 min, 0.065 sec * total energy : -139.6899012 Eh change -0.1052814E-04 Eh gradient norm : 0.0004054 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0199677 α lambda -0.2938849E-05 maximum displ.: 0.0062852 α in ANC's #49, #7, #8, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -141.5598537 -0.141560E+03 0.279E-03 1.59 0.0 T 2 -141.5598537 0.350471E-07 0.401E-03 1.59 2.3 T 3 -141.5598537 -0.568459E-07 0.128E-03 1.59 7.1 T 4 -141.5598537 0.109992E-09 0.411E-04 1.59 22.0 T 5 -141.5598537 -0.232990E-08 0.221E-04 1.59 41.0 T SCC iter. ... 0 min, 0.047 sec gradient ... 0 min, 0.065 sec * total energy : -139.6899047 Eh change -0.3468251E-05 Eh gradient norm : 0.0002684 Eh/α predicted -0.1473973E-05 ( -57.50%) displ. norm : 0.0734486 α lambda -0.7483596E-05 maximum displ.: 0.0243195 α in ANC's #7, #8, #49, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 44 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0150953 Eh -9.4725 kcal/mol total RMSD : 0.5738108 a0 0.3036 Å total power (kW/mol): -0.9007455 (step) -5.7572 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 6.884 sec optimizer setup ... 0 min, 0.001 sec ( 0.014%) model hessian ... 0 min, 0.578 sec ( 8.400%) ANC generation ... 0 min, 0.033 sec ( 0.481%) coordinate transformation ... 0 min, 0.004 sec ( 0.056%) single point calculation ... 0 min, 6.207 sec ( 90.165%) optimization log ... 0 min, 0.037 sec ( 0.543%) hessian update ... 0 min, 0.003 sec ( 0.045%) rational function ... 0 min, 0.012 sec ( 0.178%) ================ final structure: ================ 122 xtb: 6.5.1 (b24c23e) N -3.37323423910928 -3.16437396623030 1.85819572626950 C -3.72177464217566 -3.94791633256729 0.68518348456495 C -3.28436667385475 -5.39756520775553 0.85912873090543 N -3.73374086247651 -5.89285156372892 2.15020372351382 C -5.13751626694443 -6.27944775672443 2.12962141209825 C -5.72964583644768 -6.05624019085827 3.52149878206800 N -5.43220231293551 -4.70984975881603 3.96711160030947 Mo -3.55594607266773 -4.13614739138067 3.62666873331919 N -2.24261361001049 -5.49943044164719 4.46256917489013 C -1.70996521433181 -6.33750756134430 3.42063467825854 C -2.86455588347710 -6.97006371478875 2.61887202560503 H -1.05061336784758 -7.13011398789329 3.79607654222964 H -1.10370512577770 -5.72587977323895 2.73384782260598 H -3.43278470251041 -7.61814818095572 3.28702126774068 H -2.49213573295464 -7.57646413737510 1.77908932662688 H -6.80626885714135 -6.25574757179108 3.46694066484840 H -5.30416702177406 -6.79646992134151 4.22170874085043 H -5.66544161608637 -5.62621589056980 1.43076067194358 H -5.26693452615720 -7.32337206690631 1.80183008258147 H -3.23624417012635 -3.57850851428492 -0.22596261020571 H -4.80984362721860 -3.90797686617844 0.49760351072848 H -2.19170296356814 -5.42057082637095 0.84415324190299 H -3.65889597584893 -6.02535710062114 0.03346100549098 C -3.77846338733124 -1.13717658730968 0.46312638722725 C -2.86591126479460 -1.84523323115740 1.49350142610815 C -2.82050515498562 -0.91829664033157 2.70973079363196 C -1.42932904606435 -1.94817624692937 0.90251139862553 C -0.44576267671812 -2.61602435948877 1.86190537673114 C 0.82102748301364 -3.14852679758560 1.18137548284789 C 0.58053597159772 -4.39137694026033 0.32545757071123 C 1.82138113815415 -4.71263470320061 -0.51759562055901 C 3.11291457834439 -4.34296561017740 0.22258791882605 C 2.92003992363829 -4.49432534381641 1.72748270041891 C 1.88191297139484 -3.48760252932876 2.24170984852683 C -6.08473979113075 -2.69170681976110 5.16565862373506 C -6.56333031280761 -4.01490955113480 4.56090202806694 C -7.20098124002364 -4.83384913719689 5.70768001673106 C -7.67311498660172 -3.70375067469487 3.51483418423810 C -7.19850254793433 -2.76829465951682 2.40499437313314 C -8.09532137518578 -2.72896430405907 1.15789969045432 C -9.55731522707848 -2.43817888995929 1.50030520133113 C -10.35171843174110 -2.10165477986049 0.23183704573041 C -9.84758635534815 -2.90085629183574 -0.97755306741611 C -9.26806960547174 -4.23688702856349 -0.52580223622618 C -8.00793235045187 -4.01480781065223 0.31964837970004 C -3.09435810840106 -5.26851509984802 6.74207689478162 C -2.17548250794332 -6.05977813480448 5.80056668970940 C -2.67677484289321 -7.52627251520428 5.87974667212591 C -0.71880177547492 -6.05494708303630 6.35370000734115 C -0.03970225535534 -4.68858461903363 6.29948262767838 C 1.47900311698400 -4.74090714313946 6.50320188417476 C 1.85818454369050 -5.30051091989271 7.87635560554927 C 3.37330619839071 -5.32017874070274 8.06474937501232 C 3.95893818420383 -3.92152742428518 7.90022449304277 C 3.59236858176432 -3.35895205250784 6.53071653430882 C 2.07732509278267 -3.33964630305319 6.35046027728799 H -4.80961604124388 -1.17700425350278 0.80701304878529 H -3.72455126769858 -1.58427365450510 -0.52601785603261 H -3.48440785855520 -0.09438225046707 0.37075111598636 H -2.40003963059756 0.04455416278832 2.42654958312366 H -2.21410858795964 -1.35662148389028 3.49582546310418 H -3.82810533128714 -0.76234334124507 3.09142873588414 H -1.47141991430521 -2.51706395500560 -0.02801068150072 H -1.07999956692709 -0.94504873078613 0.64958381275080 H -0.96852376057855 -3.43400103135548 2.38436006034746 H -0.14073213477052 -1.89055800787371 2.61959381583545 H 1.20544765714994 -2.35673174231988 0.52846357225230 H -0.27677255093473 -4.25164265561783 -0.33467388478761 H 0.35355387089507 -5.22995317979973 0.98844076184243 H 1.82331499753893 -5.77813668335450 -0.75811813527146 H 1.77801276486202 -4.16518879481854 -1.46157646374511 H 3.38816284611557 -3.30897813848366 0.00571517610384 H 3.93222219701522 -4.97829422916823 -0.11953704639982 H 2.59306464109865 -5.51439039580967 1.93994102515009 H 3.86982794391208 -4.34215034828076 2.24356081845684 H 1.38323463897582 -3.90408905587475 3.12033305273811 H 2.38091412982575 -2.56743640308800 2.55323105739961 H -5.45740770733816 -2.88549114476895 6.03333340562491 H -5.49424805796580 -2.14824436177014 4.43040462461596 H -6.93674337809486 -2.08863210935788 5.47207193837882 H -7.90714924514909 -4.21415766929150 6.25491284543596 H -6.42728538774913 -5.16669106373652 6.39668907344040 H -7.73422146398228 -5.70713623318357 5.33959577609260 H -8.51813166657892 -3.25721663601952 4.04150675463559 H -8.02326897331086 -4.64112868089000 3.07962295785076 H -7.13804687344547 -1.75312926782372 2.80242678655302 H -6.18347113571194 -3.06831081713747 2.11681015525745 H -7.73567312625562 -1.89678553292708 0.54090625609770 H -9.61700600840461 -1.60407001336846 2.20184875964815 H -9.99104550784503 -3.31122223967346 1.98916649510940 H -10.26949207996658 -1.03422571074937 0.01635717827237 H -11.40805157744026 -2.31800044850544 0.40555634635978 H -10.66467138928976 -3.06289284286528 -1.68335763479537 H -9.06995689915328 -2.34049810785761 -1.50095001393868 H -10.02264843178009 -4.77077324312471 0.05521424132366 H -9.02523650335806 -4.85502599134438 -1.39294641839703 H -7.13605737902363 -3.94902456702847 -0.33652558274006 H -7.86295715637774 -4.87822574841107 0.97109013530488 H -3.27340671935325 -5.83155136799150 7.65657378038823 H -2.66607777938811 -4.30950429909160 7.01124773630013 H -4.03864899573332 -5.08555738404967 6.22794165799680 H -2.10440804416616 -8.19945503508858 5.24663412317750 H -2.58724597204511 -7.88378415665355 6.90366052848404 H -3.72592068869747 -7.57574452562712 5.59469350543447 H -0.74626622018476 -6.41835288540585 7.38210618837934 H -0.12269651653412 -6.76030592479411 5.76841919028210 H -0.46724867836474 -4.03356296862865 7.06233585980835 H -0.25362303252418 -4.24716821716712 5.31949774434085 H 1.91306836940726 -5.38953928978654 5.73260047077508 H 1.40328040128000 -4.68014788154942 8.65288695718347 H 1.47014975969775 -6.31441879002446 7.98672473429189 H 3.61619120340859 -5.71243365736593 9.05527929869545 H 3.81999363957777 -5.98716930349712 7.32287765912304 H 5.04510141783213 -3.95537894097322 8.01342749961900 H 3.56069041317988 -3.26733434729089 8.67973895921173 H 3.99066365636461 -2.34731073064916 6.42263626164603 H 4.04203615302140 -3.98073437074750 5.75299953682971 H 1.82677068038858 -2.93781702646452 5.36656056816669 H 1.63393478489579 -2.67955124200652 7.10068213557229 N -2.99483835587365 -2.76821808147262 5.02926524188406 H -3.35304243696900 -1.86205977913108 5.30308314125032 H -2.14636937233306 -2.92238749653827 5.55832518619448 Bond Distances (Angstroems) --------------------------- N1-C2=1.4531 N1-Mo8=2.0261 N1-C25=1.4596 C2-N1=1.4531 C2-C3=1.5242 C2-H20=1.0965 C2-H21=1.1048 C3-C2=1.5242 C3-N4=1.4540 C3-H22=1.0930 C3-H23=1.1028 N4-C3=1.4540 N4-C5=1.4562 N4-Mo8=2.3016 N4-C11=1.4613 C5-N4=1.4562 C5-C6=1.5290 C5-H18=1.0926 C5-H19=1.1018 C6-C5=1.5290 C6-N7=1.4491 C6-H16=1.0963 C6-H17=1.1042 N7-C6=1.4491 N7-Mo8=1.9913 N7-C36=1.4543 Mo8-N1=2.0261 Mo8-N4=2.3016 Mo8-N7=1.9913 Mo8-N9=2.0693 Mo8-N120=2.0380 N9-Mo8=2.0693 N9-C10=1.4393 N9-C47=1.4521 C10-N9=1.4393 C10-C11=1.5414 C10-H12=1.0972 C10-H13=1.1015 C11-N4=1.4613 C11-C10=1.5414 C11-H14=1.0906 C11-H15=1.1008 H12-C10=1.0972 H13-C10=1.1015 H14-C11=1.0906 H15-C11=1.1008 H16-C6=1.0963 H17-C6=1.1042 H18-C5=1.0926 H19-C5=1.1018 H20-C2=1.0965 H21-C2=1.1048 H22-C3=1.0930 H23-C3=1.1028 C24-C25=1.5478 C24-H57=1.0877 C24-H58=1.0868 C24-H59=1.0874 C25-N1=1.4596 C25-C24=1.5478 C25-C26=1.5299 C25-C27=1.5568 C26-C25=1.5299 C26-H60=1.0881 C26-H61=1.0853 C26-H62=1.0887 C27-C25=1.5568 C27-C28=1.5277 C27-H63=1.0915 C27-H64=1.0919 C28-C27=1.5277 C28-C29=1.5334 C28-H65=1.1024 C28-H66=1.0924 C29-C28=1.5334 C29-C30=1.5281 C29-C34=1.5378 C29-H67=1.0959 C30-C29=1.5281 C30-C31=1.5342 C30-H68=1.0910 C30-H69=1.0928 C31-C30=1.5342 C31-C32=1.5338 C31-H70=1.0923 C31-H71=1.0921 C32-C31=1.5338 C32-C33=1.5247 C32-H72=1.0918 C32-H73=1.0918 C33-C32=1.5247 C33-C34=1.5348 C33-H74=1.0921 C33-H75=1.0916 C34-C29=1.5378 C34-C33=1.5348 C34-H76=1.0928 C34-H77=1.0921 C35-C36=1.5315 C35-H78=1.0881 C35-H79=1.0884 C35-H80=1.0879 C36-N7=1.4543 C36-C35=1.5315 C36-C37=1.5467 C36-C38=1.5565 C37-C36=1.5467 C37-H81=1.0873 C37-H82=1.0882 C37-H83=1.0874 C38-C36=1.5565 C38-C39=1.5271 C38-H84=1.0913 C38-H85=1.0912 C39-C38=1.5271 C39-C40=1.5366 C39-H86=1.0919 C39-H87=1.0970 C40-C39=1.5366 C40-C41=1.5295 C40-C45=1.5374 C40-H88=1.0966 C41-C40=1.5295 C41-C42=1.5341 C41-H89=1.0915 C41-H90=1.0906 C42-C41=1.5341 C42-C43=1.5348 C42-H91=1.0921 C42-H92=1.0922 C43-C42=1.5348 C43-C44=1.5248 C43-H93=1.0918 C43-H94=1.0921 C44-C43=1.5248 C44-C45=1.5336 C44-H95=1.0918 C44-H96=1.0922 C45-C40=1.5374 C45-C44=1.5336 C45-H97=1.0932 C45-H98=1.0913 C46-C47=1.5352 C46-H99=1.0887 C46-H100=1.0842 C46-H101=1.0906 C47-N9=1.4521 C47-C46=1.5352 C47-C48=1.5518 C47-C49=1.5582 C48-C47=1.5518 C48-H102=1.0870 C48-H103=1.0882 C48-H104=1.0883 C49-C47=1.5582 C49-C50=1.5268 C49-H105=1.0911 C49-H106=1.0934 C50-C49=1.5268 C50-C51=1.5332 C50-H107=1.0926 C50-H108=1.0959 C51-C50=1.5332 C51-C52=1.5305 C51-C56=1.5313 C51-H109=1.0968 C52-C51=1.5305 C52-C53=1.5269 C52-H110=1.0931 C52-H111=1.0912 C53-C52=1.5269 C53-C54=1.5252 C53-H112=1.0927 C53-H113=1.0931 C54-C53=1.5252 C54-C55=1.5253 C54-H114=1.0926 C54-H115=1.0928 C55-C54=1.5253 C55-C56=1.5259 C55-H116=1.0926 C55-H117=1.0925 C56-C51=1.5313 C56-C55=1.5259 C56-H118=1.0919 C56-H119=1.0932 H57-C24=1.0877 H58-C24=1.0868 H59-C24=1.0874 H60-C26=1.0881 H61-C26=1.0853 H62-C26=1.0887 H63-C27=1.0915 H64-C27=1.0919 H65-C28=1.1024 H66-C28=1.0924 H67-C29=1.0959 H68-C30=1.0910 H69-C30=1.0928 H70-C31=1.0923 H71-C31=1.0921 H72-C32=1.0918 H73-C32=1.0918 H74-C33=1.0921 H75-C33=1.0916 H76-C34=1.0928 H77-C34=1.0921 H78-C35=1.0881 H79-C35=1.0884 H80-C35=1.0879 H81-C37=1.0873 H82-C37=1.0882 H83-C37=1.0874 H84-C38=1.0913 H85-C38=1.0912 H86-C39=1.0919 H87-C39=1.0970 H88-C40=1.0966 H89-C41=1.0915 H90-C41=1.0906 H91-C42=1.0921 H92-C42=1.0922 H93-C43=1.0918 H94-C43=1.0921 H95-C44=1.0918 H96-C44=1.0922 H97-C45=1.0932 H98-C45=1.0913 H99-C46=1.0887 H100-C46=1.0842 H101-C46=1.0906 H102-C48=1.0870 H103-C48=1.0882 H104-C48=1.0883 H105-C49=1.0911 H106-C49=1.0934 H107-C50=1.0926 H108-C50=1.0959 H109-C51=1.0968 H110-C52=1.0931 H111-C52=1.0912 H112-C53=1.0927 H113-C53=1.0931 H114-C54=1.0926 H115-C54=1.0928 H116-C55=1.0926 H117-C55=1.0925 H118-C56=1.0919 H119-C56=1.0932 N120-Mo8=2.0380 N120-H121=1.0121 N120-H122=1.0117 H121-N120=1.0121 H122-N120=1.0117 C H Rav=1.0925 sigma=0.0042 Rmin=1.0842 Rmax=1.1048 75 C C Rav=1.5346 sigma=0.0094 Rmin=1.5242 Rmax=1.5582 36 N H Rav=1.0119 sigma=0.0002 Rmin=1.0117 Rmax=1.0121 2 N C Rav=1.4532 sigma=0.0060 Rmin=1.4393 Rmax=1.4613 9 Mo N Rav=2.0853 sigma=0.1110 Rmin=1.9913 Rmax=2.3016 5 selected bond angles (degree) -------------------- Mo8-N1-C2=115.11 C25-N1-C2=111.65 C25-N1-Mo8=133.07 C3-C2-N1=110.60 H20-C2-N1=112.51 H20-C2-C3=106.75 H21-C2-N1=110.72 H21-C2-C3=109.66 H21-C2-H20=106.43 N4-C3-C2=109.67 H22-C3-C2=107.78 H22-C3-N4=108.30 H23-C3-C2=111.01 H23-C3-N4=111.47 H23-C3-H22=108.50 C5-N4-C3=112.08 Mo8-N4-C3=106.60 Mo8-N4-C5=106.63 C11-N4-C3=110.61 C11-N4-C5=112.47 C11-N4-Mo8=108.12 C6-C5-N4=108.77 H18-C5-N4=108.43 H18-C5-C6=107.93 H19-C5-N4=111.65 H19-C5-C6=111.32 H19-C5-H18=108.63 N7-C6-C5=109.64 H16-C6-C5=107.97 H16-C6-N7=112.70 H17-C6-C5=109.28 H17-C6-N7=110.41 H17-C6-H16=106.74 Mo8-N7-C6=114.11 C36-N7-C6=114.20 C36-N7-Mo8=131.68 N4-Mo8-N1= 79.23 N7-Mo8-N1=111.86 N7-Mo8-N4= 79.46 N9-Mo8-N1=127.69 N9-Mo8-N4= 78.77 N9-Mo8-N7=109.82 N120-Mo8-N1=104.71 N120-Mo8-N4=167.18 N120-Mo8-N7=109.58 N120-Mo8-N9= 89.40 C10-N9-Mo8=109.03 C47-N9-Mo8=130.98 C47-N9-C10=115.16 C11-C10-N9=109.77 H12-C10-N9=113.28 H12-C10-C11=109.37 H13-C10-N9=109.37 H13-C10-C11=108.41 H13-C10-H12=106.48 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=323.26 C3-C2-N1-C25=139.19 H20-C2-N1-Mo8=203.98 H20-C2-N1-C25= 19.91 H21-C2-N1-Mo8= 85.03 H21-C2-N1-C25=260.96 N4-C3-C2-N1= 49.07 N4-C3-C2-H20=171.78 N4-C3-C2-H21=286.68 H22-C3-C2-N1=291.37 H22-C3-C2-H20= 54.08 H22-C3-C2-H21=168.99 H23-C3-C2-N1=172.68 H23-C3-C2-H20=295.39 H23-C3-C2-H21= 50.29 C5-N4-C3-C2= 79.95 C5-N4-C3-H22=197.32 C5-N4-C3-H23=316.60 Mo8-N4-C3-C2=323.64 Mo8-N4-C3-H22= 81.02 Mo8-N4-C3-H23=200.30 C11-N4-C3-C2=206.33 C11-N4-C3-H22=323.71 C11-N4-C3-H23= 82.99 C6-C5-N4-C3=210.32 C6-C5-N4-Mo8=326.61 C6-C5-N4-C11= 84.95 H18-C5-N4-C3=327.45 H18-C5-N4-Mo8= 83.74 H18-C5-N4-C11=202.08 H19-C5-N4-C3= 87.09 H19-C5-N4-Mo8=203.38 H19-C5-N4-C11=321.72 N7-C6-C5-N4= 51.34 N7-C6-C5-H18=293.90 N7-C6-C5-H19=174.78 H16-C6-C5-N4=174.47 H16-C6-C5-H18= 57.03 H16-C6-C5-H19=297.91 H17-C6-C5-N4=290.20 H17-C6-C5-H18=172.76 H17-C6-C5-H19= 53.64 Mo8-N7-C6-C5=315.75 Mo8-N7-C6-H16=195.46 Mo8-N7-C6-H17= 76.20 C36-N7-C6-C5=134.76 C36-N7-C6-H16= 14.47 C36-N7-C6-H17=255.21 N4-Mo8-N1-C2= 12.44 N4-Mo8-N1-C25=197.63 N7-Mo8-N1-C2=298.53 N7-Mo8-N1-C25=123.71 N9-Mo8-N1-C2= 79.03 N9-Mo8-N1-C25=264.21 N120-Mo8-N1-C2=179.93 N120-Mo8-N1-C25= 5.11 N1-Mo8-N4-C3= 14.15 N1-Mo8-N4-C5=254.26 N1-Mo8-N4-C11=133.10 N7-Mo8-N4-C3=129.04 N7-Mo8-N4-C5= 9.15 N7-Mo8-N4-C11=247.99 N9-Mo8-N4-C3=241.91 N9-Mo8-N4-C5=122.02 N9-Mo8-N4-C11= 0.86 N120-Mo8-N4-C3=264.94 N120-Mo8-N4-C5=145.05 N120-Mo8-N4-C11= 23.89 N1-Mo8-N7-C6= 92.95 N1-Mo8-N7-C36=274.16 N4-Mo8-N7-C6= 19.18 N4-Mo8-N7-C36=200.39 N9-Mo8-N7-C6=305.30 N9-Mo8-N7-C36=126.51 N120-Mo8-N7-C6=208.62 N120-Mo8-N7-C36= 29.83 C10-N9-Mo8-N1=321.47 C10-N9-Mo8-N4= 28.26 C10-N9-Mo8-N7=102.61 C10-N9-Mo8-N120=213.25 C47-N9-Mo8-N1=167.92 C47-N9-Mo8-N4=234.71 C47-N9-Mo8-N7=309.06 C47-N9-Mo8-N120= 59.70 C11-C10-N9-Mo8=306.20 C11-C10-N9-C47=104.39 H12-C10-N9-Mo8=183.63 H12-C10-N9-C47=341.82 H13-C10-N9-Mo8= 65.03 H13-C10-N9-C47=223.22 CMA Distance (Angstroems) --------------------------- R(CMA): 1.9799 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 263 : : # atomic orbitals 262 : : # shells 168 : : # electrons 264 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -141.5598537 -0.141560E+03 0.645E-05 1.59 0.0 T 2 -141.5598537 0.241016E-10 0.858E-05 1.59 105.5 T 3 -141.5598537 -0.462137E-10 0.329E-05 1.59 274.9 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6647369 -18.0884 ... ... ... ... 127 2.0000 -0.3686840 -10.0324 128 2.0000 -0.3342476 -9.0953 129 2.0000 -0.3289172 -8.9503 130 2.0000 -0.3190167 -8.6809 131 2.0000 -0.3109055 -8.4602 132 1.0000 -0.2522055 -6.8629 133 1.0000 -0.2386457 -6.4939 (HOMO) 134 -0.1802604 -4.9051 (LUMO) 135 -0.1537637 -4.1841 136 -0.0742633 -2.0208 137 -0.0126662 -0.3447 138 0.0175604 0.4778 ... ... ... 262 2.0377660 55.4504 ------------------------------------------------------------- HL-Gap 0.0583854 Eh 1.5887 eV Fermi-level -0.2455043 Eh -6.6805 eV transition dipole moment (au) for excitation: 132 133 X Y Z -0.0437 -0.0767 -0.0421 total (au/Debye): 0.098 0.249 dE (eV) : 0.369 oscillator strength : 0.12244E-03 SCC (total) 0 d, 0 h, 0 min, 0.139 sec SCC setup ... 0 min, 0.002 sec ( 1.750%) Dispersion ... 0 min, 0.002 sec ( 1.334%) classical contributions ... 0 min, 0.000 sec ( 0.190%) integral evaluation ... 0 min, 0.010 sec ( 7.457%) iterations ... 0 min, 0.028 sec ( 20.391%) molecular gradient ... 0 min, 0.064 sec ( 45.778%) printout ... 0 min, 0.032 sec ( 23.085%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -139.689904711089 Eh :: :: total w/o Gsasa/hb -139.652021303784 Eh :: :: gradient norm 0.000268310788 Eh/a0 :: :: HOMO-LUMO gap 1.588746307018 eV :: ::.................................................:: :: SCC energy -141.559853711422 Eh :: :: -> isotropic ES 0.095691842867 Eh :: :: -> anisotropic ES 0.043581379676 Eh :: :: -> anisotropic XC 0.078463337094 Eh :: :: -> dispersion -0.152400243644 Eh :: :: -> Gsolv -0.042535850916 Eh :: :: -> Gelec -0.004652443611 Eh :: :: -> Gsasa -0.042407287177 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.861424113304 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00027 estimated CPU time 43.62 min estimated wall time 5.45 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 14.63 15.07 17.94 26.95 29.96 34.09 eigval : 41.06 45.01 47.23 47.82 50.51 65.22 eigval : 72.93 74.51 84.43 92.74 100.92 106.24 eigval : 121.89 126.68 132.60 135.35 146.34 150.43 eigval : 159.08 163.63 166.95 173.24 180.08 187.06 eigval : 190.64 197.62 201.18 205.29 208.98 215.82 eigval : 221.88 224.80 228.39 231.11 241.65 249.45 eigval : 256.74 263.81 265.31 269.66 271.55 282.31 eigval : 290.24 293.61 304.73 311.33 315.53 326.10 eigval : 330.61 332.70 354.35 363.54 366.79 373.51 eigval : 376.01 392.22 396.81 405.57 410.06 418.87 eigval : 420.97 428.65 429.90 435.97 437.33 447.05 eigval : 453.72 459.14 465.50 467.18 475.90 480.46 eigval : 488.29 502.69 509.46 525.19 525.45 534.75 eigval : 536.07 537.49 564.25 566.18 575.18 582.43 eigval : 588.68 599.23 615.24 767.72 786.54 789.13 eigval : 793.01 795.31 800.54 802.23 803.26 820.30 eigval : 821.11 822.73 830.96 840.08 866.13 870.41 eigval : 894.32 900.02 902.60 907.81 912.26 918.07 eigval : 919.15 923.49 932.30 933.62 936.45 938.26 eigval : 943.05 944.75 945.95 948.00 953.24 955.79 eigval : 957.14 962.55 968.56 970.06 975.03 977.80 eigval : 981.05 983.72 987.85 991.86 995.41 998.75 eigval : 1009.12 1018.69 1021.03 1035.72 1041.72 1042.47 eigval : 1053.70 1060.77 1065.65 1072.80 1073.48 1085.96 eigval : 1087.70 1089.35 1093.64 1096.52 1102.16 1105.14 eigval : 1105.94 1108.29 1111.20 1111.86 1116.26 1125.27 eigval : 1129.00 1130.80 1138.68 1144.38 1144.57 1145.88 eigval : 1149.04 1154.01 1154.85 1156.78 1159.98 1165.27 eigval : 1166.67 1174.71 1176.74 1186.80 1190.78 1194.46 eigval : 1197.24 1201.25 1206.95 1210.60 1222.18 1223.05 eigval : 1223.78 1228.45 1229.70 1229.95 1234.66 1241.51 eigval : 1243.36 1250.70 1251.75 1252.51 1254.70 1257.68 eigval : 1258.88 1262.92 1264.33 1267.21 1275.16 1276.44 eigval : 1284.36 1291.77 1297.20 1300.88 1304.06 1306.35 eigval : 1311.11 1312.68 1318.47 1318.86 1322.64 1326.67 eigval : 1334.94 1337.48 1338.03 1338.10 1342.58 1343.14 eigval : 1343.73 1345.66 1350.31 1351.91 1353.77 1354.41 eigval : 1354.62 1358.90 1360.04 1362.35 1362.80 1363.77 eigval : 1364.55 1367.99 1369.94 1383.36 1383.50 1386.36 eigval : 1399.29 1405.40 1407.59 1452.07 1457.78 1459.89 eigval : 1461.74 1465.32 1465.95 1473.79 1476.40 1477.39 eigval : 1480.45 1483.20 1484.36 1485.00 1487.25 1487.49 eigval : 1488.15 1489.37 1489.89 1491.23 1492.18 1492.63 eigval : 1494.45 1495.07 1497.49 1498.73 1499.93 1500.81 eigval : 1501.72 1502.75 1503.25 1504.08 1504.69 1506.22 eigval : 1507.84 1508.95 1514.65 1515.66 1517.91 1519.92 eigval : 1562.58 2778.86 2789.14 2823.17 2832.47 2844.29 eigval : 2845.01 2851.07 2895.61 2903.54 2906.30 2909.38 eigval : 2909.64 2918.30 2922.24 2924.11 2948.47 2949.17 eigval : 2949.35 2952.95 2953.96 2954.60 2954.86 2956.33 eigval : 2957.47 2959.96 2961.31 2961.92 2963.29 2964.53 eigval : 2964.92 2965.17 2966.08 2967.43 2968.20 2969.18 eigval : 2971.20 2971.75 2973.49 2974.08 2975.35 2975.86 eigval : 2976.08 2976.18 2976.74 2977.00 2978.32 2980.04 eigval : 2981.52 2983.29 2984.31 2985.67 2985.92 2986.41 eigval : 2987.47 2988.24 2989.75 2992.25 2994.75 3004.03 eigval : 3006.69 3010.59 3010.73 3012.57 3015.61 3016.22 eigval : 3018.91 3023.14 3024.07 3024.74 3028.85 3032.94 eigval : 3034.52 3036.76 3042.57 3062.19 3392.11 3405.07 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6647369 -18.0884 ... ... ... ... 121 2.0000 -0.4016495 -10.9294 122 2.0000 -0.4013819 -10.9222 123 2.0000 -0.3997059 -10.8766 124 2.0000 -0.3865482 -10.5185 125 2.0000 -0.3776749 -10.2771 126 2.0000 -0.3747404 -10.1972 127 2.0000 -0.3686839 -10.0324 128 2.0000 -0.3342475 -9.0953 129 2.0000 -0.3289171 -8.9503 130 2.0000 -0.3190167 -8.6809 131 2.0000 -0.3109055 -8.4602 132 1.0000 -0.2522054 -6.8629 133 1.0000 -0.2386457 -6.4939 (HOMO) 134 -0.1802603 -4.9051 (LUMO) 135 -0.1537637 -4.1841 136 -0.0742633 -2.0208 137 -0.0126662 -0.3447 138 0.0175604 0.4778 139 0.0354582 0.9649 140 0.0393380 1.0704 141 0.0410064 1.1158 142 0.0436981 1.1891 143 0.0449441 1.2230 144 0.0580468 1.5795 ... ... ... 262 2.0377661 55.4504 ------------------------------------------------------------- HL-Gap 0.0583854 Eh 1.5887 eV Fermi-level -0.2455042 Eh -6.6805 eV # Z covCN q C6AA α(0) 1 7 N 2.671 -0.313 28.064 7.868 2 6 C 3.854 0.033 19.977 6.357 3 6 C 3.814 0.003 20.514 6.447 4 7 N 3.494 -0.097 23.126 7.142 5 6 C 3.808 0.002 20.543 6.452 6 6 C 3.890 0.033 19.976 6.354 7 7 N 2.676 -0.291 27.498 7.788 8 42 Mo 4.771 0.370 372.429 39.692 9 7 N 2.668 -0.320 28.240 7.892 10 6 C 3.910 0.037 19.891 6.339 11 6 C 3.799 -0.004 20.654 6.471 12 1 H 0.924 0.017 2.784 2.610 13 1 H 0.923 0.025 2.654 2.548 14 1 H 0.924 0.056 2.251 2.346 15 1 H 0.923 0.024 2.672 2.556 16 1 H 0.924 0.025 2.661 2.551 17 1 H 0.923 0.022 2.705 2.572 18 1 H 0.924 0.061 2.185 2.312 19 1 H 0.923 0.026 2.642 2.542 20 1 H 0.924 0.021 2.716 2.577 21 1 H 0.922 0.017 2.783 2.609 22 1 H 0.924 0.058 2.225 2.333 23 1 H 0.923 0.025 2.660 2.551 24 6 C 3.759 -0.111 22.664 6.787 25 6 C 3.854 0.091 19.036 6.205 26 6 C 3.764 -0.120 22.834 6.811 27 6 C 3.804 -0.067 21.776 6.643 28 6 C 3.802 -0.057 21.599 6.617 29 6 C 3.853 -0.019 20.872 6.498 30 6 C 3.806 -0.052 21.500 6.601 31 6 C 3.803 -0.055 21.567 6.612 32 6 C 3.803 -0.056 21.578 6.613 33 6 C 3.803 -0.053 21.530 6.606 34 6 C 3.808 -0.057 21.599 6.616 35 6 C 3.766 -0.120 22.841 6.812 36 6 C 3.859 0.090 19.049 6.207 37 6 C 3.758 -0.112 22.690 6.791 38 6 C 3.804 -0.067 21.784 6.645 39 6 C 3.801 -0.061 21.673 6.628 40 6 C 3.852 -0.017 20.841 6.493 41 6 C 3.805 -0.059 21.638 6.622 42 6 C 3.803 -0.056 21.580 6.614 43 6 C 3.803 -0.056 21.569 6.612 44 6 C 3.803 -0.054 21.549 6.609 45 6 C 3.805 -0.054 21.543 6.608 46 6 C 3.764 -0.115 22.745 6.798 47 6 C 3.847 0.094 19.001 6.200 48 6 C 3.760 -0.107 22.584 6.775 49 6 C 3.804 -0.065 21.739 6.638 50 6 C 3.803 -0.054 21.546 6.608 51 6 C 3.854 -0.018 20.851 6.494 52 6 C 3.808 -0.059 21.621 6.619 53 6 C 3.805 -0.055 21.550 6.609 54 6 C 3.805 -0.056 21.571 6.612 55 6 C 3.805 -0.054 21.546 6.608 56 6 C 3.809 -0.058 21.614 6.618 57 1 H 0.925 0.039 2.458 2.452 58 1 H 0.925 0.026 2.637 2.539 59 1 H 0.925 0.035 2.519 2.482 60 1 H 0.925 0.037 2.484 2.465 61 1 H 0.925 0.071 2.080 2.255 62 1 H 0.925 0.044 2.397 2.421 63 1 H 0.924 0.025 2.652 2.547 64 1 H 0.924 0.028 2.614 2.528 65 1 H 0.923 0.053 2.283 2.363 66 1 H 0.924 0.031 2.572 2.508 67 1 H 0.924 0.032 2.558 2.501 68 1 H 0.924 0.023 2.684 2.562 69 1 H 0.924 0.024 2.674 2.557 70 1 H 0.924 0.027 2.630 2.536 71 1 H 0.924 0.027 2.633 2.538 72 1 H 0.924 0.031 2.568 2.506 73 1 H 0.924 0.027 2.632 2.537 74 1 H 0.924 0.030 2.586 2.515 75 1 H 0.924 0.027 2.627 2.534 76 1 H 0.924 0.028 2.612 2.527 77 1 H 0.924 0.025 2.653 2.547 78 1 H 0.925 0.058 2.223 2.331 79 1 H 0.925 0.070 2.091 2.261 80 1 H 0.925 0.045 2.380 2.413 81 1 H 0.925 0.039 2.468 2.457 82 1 H 0.925 0.038 2.478 2.462 83 1 H 0.925 0.030 2.590 2.517 84 1 H 0.924 0.032 2.552 2.498 85 1 H 0.924 0.028 2.615 2.529 86 1 H 0.924 0.031 2.570 2.507 87 1 H 0.924 0.052 2.299 2.371 88 1 H 0.924 0.027 2.632 2.537 89 1 H 0.924 0.029 2.608 2.525 90 1 H 0.924 0.034 2.526 2.486 91 1 H 0.924 0.026 2.638 2.540 92 1 H 0.924 0.027 2.628 2.535 93 1 H 0.924 0.026 2.646 2.544 94 1 H 0.924 0.030 2.593 2.518 95 1 H 0.924 0.032 2.559 2.502 96 1 H 0.924 0.025 2.660 2.550 97 1 H 0.924 0.018 2.757 2.597 98 1 H 0.924 0.026 2.642 2.542 99 1 H 0.925 0.034 2.535 2.490 100 1 H 0.925 0.047 2.353 2.399 101 1 H 0.925 0.072 2.060 2.245 102 1 H 0.925 0.025 2.654 2.548 103 1 H 0.925 0.029 2.595 2.519 104 1 H 0.925 0.030 2.582 2.513 105 1 H 0.924 0.026 2.647 2.544 106 1 H 0.924 0.022 2.705 2.572 107 1 H 0.924 0.020 2.728 2.583 108 1 H 0.924 0.038 2.477 2.461 109 1 H 0.924 0.025 2.663 2.552 110 1 H 0.924 0.030 2.593 2.518 111 1 H 0.924 0.028 2.616 2.529 112 1 H 0.924 0.026 2.647 2.544 113 1 H 0.924 0.029 2.605 2.524 114 1 H 0.924 0.026 2.651 2.546 115 1 H 0.924 0.030 2.581 2.512 116 1 H 0.924 0.026 2.640 2.541 117 1 H 0.924 0.030 2.585 2.514 118 1 H 0.924 0.026 2.642 2.542 119 1 H 0.924 0.028 2.616 2.529 120 7 N 2.568 -0.500 33.323 8.573 121 1 H 0.860 0.133 1.521 1.932 122 1 H 0.861 0.143 1.450 1.886 Mol. C6AA /au·bohr⁶ : 120477.907769 Mol. C8AA /au·bohr⁸ : 2950393.564477 Mol. α(0) /au : 526.496323 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 3.187 -- 2 C 1.009 25 C 0.995 8 Mo 0.955 2 6 C 3.991 -- 1 N 1.009 3 C 0.984 20 H 0.955 21 H 0.941 3 6 C 3.977 -- 2 C 0.984 4 N 0.982 23 H 0.965 22 H 0.952 4 7 N 3.421 -- 3 C 0.982 5 C 0.981 11 C 0.979 8 Mo 0.331 5 6 C 3.975 -- 6 C 0.982 4 N 0.981 19 H 0.966 18 H 0.951 6 6 C 3.989 -- 7 N 1.007 5 C 0.982 16 H 0.956 17 H 0.939 7 7 N 3.233 -- 8 Mo 1.010 6 C 1.007 36 C 0.994 8 42 Mo 5.207 -- 7 N 1.010 120 N 0.968 1 N 0.955 9 N 0.853 4 N 0.331 9 7 N 3.099 -- 10 C 1.026 47 C 1.004 8 Mo 0.853 10 6 C 3.994 -- 9 N 1.026 11 C 0.967 12 H 0.957 13 H 0.933 11 6 C 3.969 -- 4 N 0.979 15 H 0.967 10 C 0.967 14 H 0.958 12 1 H 0.999 -- 10 C 0.957 13 1 H 0.997 -- 10 C 0.933 14 1 H 0.996 -- 11 C 0.958 15 1 H 0.998 -- 11 C 0.967 16 1 H 0.998 -- 6 C 0.956 17 1 H 0.998 -- 6 C 0.939 18 1 H 0.995 -- 5 C 0.951 19 1 H 0.998 -- 5 C 0.966 20 1 H 0.998 -- 2 C 0.955 21 1 H 0.998 -- 2 C 0.941 22 1 H 0.996 -- 3 C 0.952 23 1 H 0.998 -- 3 C 0.965 24 6 C 3.994 -- 59 H 0.986 57 H 0.983 58 H 0.982 25 C 0.978 25 6 C 3.978 -- 1 N 0.995 26 C 0.988 24 C 0.978 27 C 0.956 26 6 C 3.992 -- 25 C 0.988 60 H 0.983 62 H 0.971 61 H 0.946 27 6 C 3.992 -- 28 C 1.008 64 H 0.976 63 H 0.965 25 C 0.956 28 6 C 3.993 -- 27 C 1.008 29 C 0.994 66 H 0.973 65 H 0.923 29 6 C 3.995 -- 30 C 1.000 28 C 0.994 34 C 0.993 67 H 0.967 30 6 C 3.997 -- 31 C 1.004 29 C 1.000 69 H 0.973 68 H 0.972 31 6 C 3.997 -- 32 C 1.005 30 C 1.004 71 H 0.981 70 H 0.981 32 6 C 3.998 -- 33 C 1.010 31 C 1.005 72 H 0.979 73 H 0.979 33 6 C 3.998 -- 32 C 1.010 34 C 1.004 74 H 0.980 75 H 0.979 34 6 C 3.996 -- 33 C 1.004 29 C 0.993 77 H 0.981 76 H 0.975 35 6 C 3.990 -- 36 C 0.986 80 H 0.983 78 H 0.966 79 H 0.942 36 6 C 3.979 -- 7 N 0.994 35 C 0.986 37 C 0.976 38 C 0.957 37 6 C 3.994 -- 81 H 0.985 83 H 0.983 82 H 0.980 36 C 0.976 38 6 C 3.993 -- 39 C 1.009 84 H 0.975 85 H 0.964 36 C 0.957 39 6 C 3.994 -- 38 C 1.009 40 C 0.993 86 H 0.975 87 H 0.941 40 6 C 3.994 -- 41 C 0.998 45 C 0.995 39 C 0.993 88 H 0.969 41 6 C 3.996 -- 42 C 1.004 40 C 0.998 90 H 0.978 89 H 0.978 42 6 C 3.998 -- 41 C 1.004 43 C 1.004 91 H 0.982 92 H 0.981 43 6 C 3.998 -- 44 C 1.010 42 C 1.004 94 H 0.980 93 H 0.980 44 6 C 3.998 -- 43 C 1.010 45 C 1.004 95 H 0.979 96 H 0.979 45 6 C 3.997 -- 44 C 1.004 40 C 0.995 97 H 0.979 98 H 0.971 46 6 C 3.991 -- 47 C 0.987 99 H 0.984 100 H 0.967 101 H 0.939 47 6 C 3.980 -- 9 N 1.004 46 C 0.987 48 C 0.972 49 C 0.957 48 6 C 3.992 -- 103 H 0.985 102 H 0.981 104 H 0.975 47 C 0.972 49 6 C 3.989 -- 50 C 1.008 105 H 0.975 106 H 0.972 47 C 0.957 50 6 C 3.994 -- 49 C 1.008 51 C 0.994 107 H 0.973 108 H 0.958 51 6 C 3.995 -- 52 C 0.998 56 C 0.996 50 C 0.994 109 H 0.967 52 6 C 3.997 -- 53 C 1.008 51 C 0.998 110 H 0.977 111 H 0.975 53 6 C 3.998 -- 54 C 1.009 52 C 1.008 113 H 0.978 112 H 0.978 54 6 C 3.998 -- 53 C 1.009 55 C 1.009 114 H 0.978 115 H 0.978 55 6 C 3.998 -- 54 C 1.009 56 C 1.008 117 H 0.978 116 H 0.978 56 6 C 3.997 -- 55 C 1.008 51 C 0.996 119 H 0.977 118 H 0.975 57 1 H 0.998 -- 24 C 0.983 58 1 H 0.999 -- 24 C 0.982 59 1 H 0.998 -- 24 C 0.986 60 1 H 0.998 -- 26 C 0.983 61 1 H 0.995 -- 26 C 0.946 62 1 H 0.998 -- 26 C 0.971 63 1 H 0.999 -- 27 C 0.965 64 1 H 0.998 -- 27 C 0.976 65 1 H 0.997 -- 28 C 0.923 66 1 H 0.999 -- 28 C 0.973 67 1 H 0.997 -- 29 C 0.967 68 1 H 0.999 -- 30 C 0.972 69 1 H 0.999 -- 30 C 0.973 70 1 H 0.999 -- 31 C 0.981 71 1 H 0.999 -- 31 C 0.981 72 1 H 0.999 -- 32 C 0.979 73 1 H 0.999 -- 32 C 0.979 74 1 H 0.999 -- 33 C 0.980 75 1 H 0.999 -- 33 C 0.979 76 1 H 0.999 -- 34 C 0.975 77 1 H 0.999 -- 34 C 0.981 78 1 H 0.996 -- 35 C 0.966 79 1 H 0.995 -- 35 C 0.942 80 1 H 0.997 -- 35 C 0.983 81 1 H 0.998 -- 37 C 0.985 82 1 H 0.998 -- 37 C 0.980 83 1 H 0.999 -- 37 C 0.983 84 1 H 0.998 -- 38 C 0.975 85 1 H 0.999 -- 38 C 0.964 86 1 H 0.999 -- 39 C 0.975 87 1 H 0.997 -- 39 C 0.941 88 1 H 0.999 -- 40 C 0.969 89 1 H 0.999 -- 41 C 0.978 90 1 H 0.999 -- 41 C 0.978 91 1 H 0.999 -- 42 C 0.982 92 1 H 0.999 -- 42 C 0.981 93 1 H 0.999 -- 43 C 0.980 94 1 H 0.999 -- 43 C 0.980 95 1 H 0.999 -- 44 C 0.979 96 1 H 0.999 -- 44 C 0.979 97 1 H 0.999 -- 45 C 0.979 98 1 H 0.999 -- 45 C 0.971 99 1 H 0.998 -- 46 C 0.984 100 1 H 0.997 -- 46 C 0.967 101 1 H 0.994 -- 46 C 0.939 102 1 H 0.999 -- 48 C 0.981 103 1 H 0.999 -- 48 C 0.985 104 1 H 0.999 -- 48 C 0.975 105 1 H 0.999 -- 49 C 0.975 106 1 H 0.999 -- 49 C 0.972 107 1 H 0.999 -- 50 C 0.973 108 1 H 0.998 -- 50 C 0.958 109 1 H 0.999 -- 51 C 0.967 110 1 H 0.999 -- 52 C 0.977 111 1 H 0.999 -- 52 C 0.975 112 1 H 0.999 -- 53 C 0.978 113 1 H 0.999 -- 53 C 0.978 114 1 H 0.999 -- 54 C 0.978 115 1 H 0.999 -- 54 C 0.978 116 1 H 0.999 -- 55 C 0.978 117 1 H 0.999 -- 55 C 0.978 118 1 H 0.999 -- 56 C 0.975 119 1 H 0.999 -- 56 C 0.977 120 7 N 2.984 -- 8 Mo 0.968 121 H 0.942 122 H 0.926 121 1 H 0.975 -- 120 N 0.942 122 1 H 0.975 -- 120 N 0.926 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -0.462 -0.451 -0.710 full: -0.374 -1.061 -1.080 3.965 molecular quadrupole (traceless): xx xy yy xz yz zz q only: 8.210 10.559 9.651 -0.059 8.474 -17.861 q+dip: 0.845 17.122 25.374 3.825 7.593 -26.219 full: 1.345 16.626 24.832 4.734 7.872 -26.178 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 712.0234424 center of mass at/Å : -2.8986555 -4.1356868 3.2646594 moments of inertia/u·Å² : 0.4758337E+04 0.1231540E+05 0.1444840E+05 rotational constants/cm⁻¹ : 0.3542757E-02 0.1368826E-02 0.1166748E-02 * 119 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4530579 2 6 C 3 6 C 1.5241604 3 6 C 4 7 N 1.4540016 4 7 N 5 6 C 1.4561820 5 6 C 6 6 C 1.5289742 6 6 C 7 7 N 1.4490725 1 7 N 8 42 Mo 2.0261354 7 7 N 8 42 Mo 1.9913247 9 7 N 10 6 C 1.4393455 4 7 N 11 6 C 1.4613415 10 6 C 11 6 C 1.5414379 10 6 C 12 1 H 1.0972359 10 6 C 13 1 H 1.1015064 11 6 C 14 1 H 1.0905600 11 6 C 15 1 H 1.1007513 6 6 C 16 1 H 1.0963107 6 6 C 17 1 H 1.1042040 5 6 C 18 1 H 1.0926224 5 6 C 19 1 H 1.1018051 2 6 C 20 1 H 1.0965352 2 6 C 21 1 H 1.1048420 3 6 C 22 1 H 1.0930086 3 6 C 23 1 H 1.1027793 1 7 N 25 6 C 1.4596271 25 6 C 26 6 C 1.5298652 27 6 C 28 6 C 1.5276980 28 6 C 29 6 C 1.5334398 29 6 C 30 6 C 1.5281062 30 6 C 31 6 C 1.5341585 31 6 C 32 6 C 1.5338142 32 6 C 33 6 C 1.5247358 29 6 C 34 6 C 1.5377775 33 6 C 34 6 C 1.5348057 7 7 N 36 6 C 1.4542970 35 6 C 36 6 C 1.5315500 38 6 C 39 6 C 1.5271148 39 6 C 40 6 C 1.5365795 40 6 C 41 6 C 1.5294522 41 6 C 42 6 C 1.5340589 42 6 C 43 6 C 1.5347629 43 6 C 44 6 C 1.5247613 40 6 C 45 6 C 1.5374316 44 6 C 45 6 C 1.5336402 9 7 N 47 6 C 1.4521480 46 6 C 47 6 C 1.5352106 49 6 C 50 6 C 1.5267817 50 6 C 51 6 C 1.5332011 51 6 C 52 6 C 1.5305184 52 6 C 53 6 C 1.5269162 53 6 C 54 6 C 1.5252079 54 6 C 55 6 C 1.5252596 51 6 C 56 6 C 1.5312908 55 6 C 56 6 C 1.5258513 24 6 C 57 1 H 1.0877133 24 6 C 58 1 H 1.0868343 24 6 C 59 1 H 1.0873923 26 6 C 60 1 H 1.0881474 26 6 C 61 1 H 1.0852606 26 6 C 62 1 H 1.0887025 27 6 C 63 1 H 1.0914561 27 6 C 64 1 H 1.0919105 28 6 C 65 1 H 1.1024174 28 6 C 66 1 H 1.0924454 29 6 C 67 1 H 1.0959071 30 6 C 68 1 H 1.0909983 30 6 C 69 1 H 1.0928302 31 6 C 70 1 H 1.0923138 31 6 C 71 1 H 1.0920979 32 6 C 72 1 H 1.0917535 32 6 C 73 1 H 1.0917679 33 6 C 74 1 H 1.0920551 33 6 C 75 1 H 1.0916004 34 6 C 76 1 H 1.0927580 34 6 C 77 1 H 1.0921326 35 6 C 78 1 H 1.0880982 35 6 C 79 1 H 1.0884074 35 6 C 80 1 H 1.0878872 37 6 C 81 1 H 1.0872694 37 6 C 82 1 H 1.0881740 37 6 C 83 1 H 1.0874106 38 6 C 84 1 H 1.0912516 38 6 C 85 1 H 1.0911894 39 6 C 86 1 H 1.0918646 39 6 C 87 1 H 1.0969726 40 6 C 88 1 H 1.0966082 41 6 C 89 1 H 1.0915421 41 6 C 90 1 H 1.0905559 42 6 C 91 1 H 1.0920613 42 6 C 92 1 H 1.0921647 43 6 C 93 1 H 1.0918077 43 6 C 94 1 H 1.0920867 44 6 C 95 1 H 1.0917894 44 6 C 96 1 H 1.0922467 45 6 C 97 1 H 1.0931870 45 6 C 98 1 H 1.0912767 46 6 C 99 1 H 1.0887484 46 6 C 100 1 H 1.0842412 46 6 C 101 1 H 1.0906393 48 6 C 102 1 H 1.0870189 48 6 C 103 1 H 1.0882232 48 6 C 104 1 H 1.0883060 49 6 C 105 1 H 1.0910718 49 6 C 106 1 H 1.0933556 50 6 C 107 1 H 1.0926091 50 6 C 108 1 H 1.0958928 51 6 C 109 1 H 1.0967967 52 6 C 110 1 H 1.0930642 52 6 C 111 1 H 1.0912203 53 6 C 112 1 H 1.0927062 53 6 C 113 1 H 1.0930599 54 6 C 114 1 H 1.0925711 54 6 C 115 1 H 1.0928005 55 6 C 116 1 H 1.0925835 55 6 C 117 1 H 1.0925466 56 6 C 118 1 H 1.0919263 56 6 C 119 1 H 1.0932308 8 42 Mo 120 7 N 2.0379770 (max) 120 7 N 121 1 H 1.0121311 120 7 N 122 1 H 1.0117176 (min) * 5 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 75 1.0924949 1.1048420 1.0842412 6 C 6 C 30 1.5309521 1.5414379 1.5241604 1 H 7 N 2 1.0119244 1.0121311 1.0117176 6 C 7 N 9 1.4532303 1.4613415 1.4393455 7 N 42 Mo 3 2.0184790 2.0379770 1.9913247 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 14.63 15.07 17.94 26.95 29.96 34.09 eigval : 41.06 45.01 47.23 47.82 50.51 65.22 eigval : 72.93 74.51 84.43 92.74 100.92 106.24 eigval : 121.89 126.68 132.60 135.35 146.34 150.43 eigval : 159.08 163.63 166.95 173.24 180.08 187.06 eigval : 190.64 197.62 201.18 205.29 208.98 215.82 eigval : 221.88 224.80 228.39 231.11 241.65 249.45 eigval : 256.74 263.81 265.31 269.66 271.55 282.31 eigval : 290.24 293.61 304.73 311.33 315.53 326.10 eigval : 330.61 332.70 354.35 363.54 366.79 373.51 eigval : 376.01 392.22 396.81 405.57 410.06 418.87 eigval : 420.97 428.65 429.90 435.97 437.33 447.05 eigval : 453.72 459.14 465.50 467.18 475.90 480.46 eigval : 488.29 502.69 509.46 525.19 525.45 534.75 eigval : 536.07 537.49 564.25 566.18 575.18 582.43 eigval : 588.68 599.23 615.24 767.72 786.54 789.13 eigval : 793.01 795.31 800.54 802.23 803.26 820.30 eigval : 821.11 822.73 830.96 840.08 866.13 870.41 eigval : 894.32 900.02 902.60 907.81 912.26 918.07 eigval : 919.15 923.49 932.30 933.62 936.45 938.26 eigval : 943.05 944.75 945.95 948.00 953.24 955.79 eigval : 957.14 962.55 968.56 970.06 975.03 977.80 eigval : 981.05 983.72 987.85 991.86 995.41 998.75 eigval : 1009.12 1018.69 1021.03 1035.72 1041.72 1042.47 eigval : 1053.70 1060.77 1065.65 1072.80 1073.48 1085.96 eigval : 1087.70 1089.35 1093.64 1096.52 1102.16 1105.14 eigval : 1105.94 1108.29 1111.20 1111.86 1116.26 1125.27 eigval : 1129.00 1130.80 1138.68 1144.38 1144.57 1145.88 eigval : 1149.04 1154.01 1154.85 1156.78 1159.98 1165.27 eigval : 1166.67 1174.71 1176.74 1186.80 1190.78 1194.46 eigval : 1197.24 1201.25 1206.95 1210.60 1222.18 1223.05 eigval : 1223.78 1228.45 1229.70 1229.95 1234.66 1241.51 eigval : 1243.36 1250.70 1251.75 1252.51 1254.70 1257.68 eigval : 1258.88 1262.92 1264.33 1267.21 1275.16 1276.44 eigval : 1284.36 1291.77 1297.20 1300.88 1304.06 1306.35 eigval : 1311.11 1312.68 1318.47 1318.86 1322.64 1326.67 eigval : 1334.94 1337.48 1338.03 1338.10 1342.58 1343.14 eigval : 1343.73 1345.66 1350.31 1351.91 1353.77 1354.41 eigval : 1354.62 1358.90 1360.04 1362.35 1362.80 1363.77 eigval : 1364.55 1367.99 1369.94 1383.36 1383.50 1386.36 eigval : 1399.29 1405.40 1407.59 1452.07 1457.78 1459.89 eigval : 1461.74 1465.32 1465.95 1473.79 1476.40 1477.39 eigval : 1480.45 1483.20 1484.36 1485.00 1487.25 1487.49 eigval : 1488.15 1489.37 1489.89 1491.23 1492.18 1492.63 eigval : 1494.45 1495.07 1497.49 1498.73 1499.93 1500.81 eigval : 1501.72 1502.75 1503.25 1504.08 1504.69 1506.22 eigval : 1507.84 1508.95 1514.65 1515.66 1517.91 1519.92 eigval : 1562.58 2778.86 2789.14 2823.17 2832.47 2844.29 eigval : 2845.01 2851.07 2895.61 2903.54 2906.30 2909.38 eigval : 2909.64 2918.30 2922.24 2924.11 2948.47 2949.17 eigval : 2949.35 2952.95 2953.96 2954.60 2954.86 2956.33 eigval : 2957.47 2959.96 2961.31 2961.92 2963.29 2964.53 eigval : 2964.92 2965.17 2966.08 2967.43 2968.20 2969.18 eigval : 2971.20 2971.75 2973.49 2974.08 2975.35 2975.86 eigval : 2976.08 2976.18 2976.74 2977.00 2978.32 2980.04 eigval : 2981.52 2983.29 2984.31 2985.67 2985.92 2986.41 eigval : 2987.47 2988.24 2989.75 2992.25 2994.75 3004.03 eigval : 3006.69 3010.59 3010.73 3012.57 3015.61 3016.22 eigval : 3018.91 3023.14 3024.07 3024.74 3028.85 3032.94 eigval : 3034.52 3036.76 3042.57 3062.19 3392.11 3405.07 reduced masses (amu) 1: 21.28 2: 20.73 3: 14.53 4: 11.35 5: 11.86 6: 19.23 7: 10.99 8: 13.87 9: 16.39 10: 10.99 11: 10.51 12: 10.11 13: 9.76 14: 9.88 15: 11.48 16: 13.61 17: 14.09 18: 12.45 19: 10.92 20: 9.52 21: 11.06 22: 9.96 23: 14.78 24: 11.52 25: 11.61 26: 12.50 27: 11.95 28: 17.11 29: 12.83 30: 10.33 31: 17.06 32: 10.54 33: 11.89 34: 9.76 35: 9.88 36: 5.44 37: 12.61 38: 7.40 39: 12.08 40: 11.27 41: 12.06 42: 15.21 43: 19.44 44: 14.06 45: 24.19 46: 6.96 47: 16.78 48: 12.45 49: 6.86 50: 19.20 51: 10.02 52: 6.38 53: 5.12 54: 11.77 55: 8.76 56: 13.14 57: 10.57 58: 13.01 59: 7.41 60: 8.67 61: 7.72 62: 7.17 63: 9.17 64: 11.43 65: 9.47 66: 8.90 67: 9.40 68: 8.76 69: 8.52 70: 7.52 71: 8.54 72: 8.23 73: 8.28 74: 9.08 75: 9.15 76: 9.44 77: 9.15 78: 14.04 79: 11.67 80: 9.87 81: 9.68 82: 9.89 83: 6.27 84: 8.60 85: 9.02 86: 9.46 87: 8.23 88: 9.27 89: 9.01 90: 8.17 91: 10.71 92: 9.15 93: 8.90 94: 9.29 95: 8.62 96: 6.55 97: 7.01 98: 7.57 99: 8.45 100: 7.55 101: 4.12 102: 7.79 103: 3.73 104: 4.56 105: 5.99 106: 4.18 107: 5.47 108: 4.64 109: 7.79 110: 7.54 111: 5.88 112: 7.33 113: 6.85 114: 6.66 115: 6.32 116: 7.74 117: 7.80 118: 7.81 119: 7.18 120: 6.59 121: 6.66 122: 7.33 123: 6.27 124: 3.98 125: 6.11 126: 6.43 127: 5.52 128: 6.09 129: 5.17 130: 6.00 131: 6.88 132: 7.69 133: 6.88 134: 7.18 135: 7.12 136: 7.16 137: 7.38 138: 6.55 139: 6.58 140: 6.73 141: 7.10 142: 5.37 143: 5.24 144: 5.73 145: 4.47 146: 5.36 147: 5.32 148: 8.07 149: 7.99 150: 7.33 151: 8.24 152: 8.22 153: 8.03 154: 2.45 155: 8.45 156: 5.88 157: 5.44 158: 8.08 159: 7.24 160: 8.85 161: 7.61 162: 6.76 163: 7.37 164: 7.91 165: 2.60 166: 6.11 167: 2.11 168: 7.41 169: 6.58 170: 7.49 171: 7.69 172: 8.01 173: 7.97 174: 7.30 175: 7.89 176: 8.67 177: 7.20 178: 6.44 179: 6.05 180: 7.82 181: 8.14 182: 6.84 183: 6.87 184: 6.93 185: 7.13 186: 6.91 187: 5.41 188: 4.51 189: 5.06 190: 5.02 191: 5.55 192: 5.04 193: 4.31 194: 4.82 195: 4.62 196: 6.71 197: 5.08 198: 3.28 199: 3.80 200: 3.70 201: 3.93 202: 4.16 203: 3.05 204: 5.09 205: 5.49 206: 4.17 207: 4.58 208: 3.99 209: 3.31 210: 4.81 211: 4.11 212: 3.74 213: 3.47 214: 3.57 215: 3.39 216: 3.42 217: 3.78 218: 3.64 219: 3.24 220: 3.88 221: 3.47 222: 3.65 223: 3.84 224: 4.26 225: 4.24 226: 4.33 227: 4.08 228: 4.66 229: 4.38 230: 3.72 231: 4.78 232: 4.44 233: 4.95 234: 4.89 235: 4.06 236: 4.77 237: 5.35 238: 4.84 239: 4.69 240: 4.79 241: 5.26 242: 5.51 243: 4.63 244: 3.22 245: 3.25 246: 3.27 247: 2.94 248: 2.97 249: 2.92 250: 1.95 251: 1.79 252: 1.82 253: 1.85 254: 1.73 255: 1.70 256: 1.82 257: 1.84 258: 1.81 259: 1.87 260: 1.78 261: 1.76 262: 1.95 263: 1.87 264: 1.86 265: 1.84 266: 1.92 267: 1.79 268: 1.85 269: 1.89 270: 1.71 271: 1.74 272: 1.90 273: 1.76 274: 1.80 275: 1.88 276: 1.85 277: 1.87 278: 1.94 279: 1.70 280: 1.64 281: 1.77 282: 1.99 283: 1.65 284: 1.70 285: 1.93 286: 1.93 287: 1.70 288: 1.65 289: 2.10 290: 1.76 291: 1.76 292: 1.79 293: 1.72 294: 1.73 295: 1.73 296: 1.72 297: 1.59 298: 1.61 299: 1.62 300: 1.74 301: 1.74 302: 1.75 303: 1.78 304: 1.80 305: 1.88 306: 1.83 307: 1.89 308: 1.90 309: 1.95 310: 1.94 311: 1.88 312: 1.88 313: 1.92 314: 1.94 315: 1.92 316: 1.78 317: 1.90 318: 1.95 319: 1.76 320: 1.74 321: 1.91 322: 1.92 323: 1.80 324: 1.72 325: 1.70 326: 1.55 327: 1.78 328: 1.55 329: 1.66 330: 1.63 331: 1.64 332: 1.69 333: 1.59 334: 1.62 335: 1.65 336: 1.52 337: 1.55 338: 1.50 339: 1.55 340: 1.56 341: 1.56 342: 1.59 343: 1.55 344: 1.65 345: 1.53 346: 1.72 347: 1.55 348: 1.84 349: 1.82 350: 1.88 351: 1.88 352: 1.57 353: 1.83 354: 1.73 355: 1.62 356: 1.89 357: 1.82 358: 1.88 359: 1.91 360: 1.48 361: 1.32 362: 1.29 363: 1.71 364: 1.66 365: 1.54 366: 2.06 IR intensities (km·mol⁻¹) 1: 0.03 2: 0.00 3: 0.03 4: 0.04 5: 0.08 6: 0.02 7: 0.18 8: 0.01 9: 0.01 10: 0.01 11: 0.01 12: 0.13 13: 0.10 14: 0.02 15: 0.08 16: 0.03 17: 0.00 18: 0.12 19: 0.17 20: 0.48 21: 0.07 22: 0.16 23: 1.96 24: 0.29 25: 0.35 26: 1.78 27: 0.10 28: 0.80 29: 2.28 30: 3.28 31: 5.23 32: 1.51 33: 1.27 34: 2.89 35: 1.14 36: 1.87 37: 1.35 38: 2.70 39: 2.92 40: 1.32 41: 1.99 42: 7.40 43: 3.49 44: 3.03 45: 5.97 46: 0.27 47: 1.27 48: 9.68 49: 1.96 50: 12.35 51: 6.55 52: 0.09 53: 4.20 54: 38.70 55: 16.86 56: 22.02 57: 3.77 58: 28.40 59: 4.62 60: 11.65 61: 5.72 62: 8.58 63: 1.84 64: 27.06 65: 5.89 66: 22.88 67: 9.14 68: 3.95 69: 22.45 70: 13.03 71: 2.42 72: 2.27 73: 3.99 74: 10.94 75: 3.81 76: 4.19 77: 13.41 78: 45.94 79: 26.56 80: 8.34 81: 92.30 82: 6.06 83: 49.01 84: 3.61 85: 4.23 86: 1.81 87: 5.62 88: 7.00 89: 8.86 90: 4.28 91: 22.26 92: 18.79 93: 1.82 94: 17.36 95: 7.54 96: 54.24 97: 51.40 98: 1.48 99: 5.12 100: 8.59 101: 6.37 102: 18.85 103: 5.81 104: 8.96 105: 19.95 106: 10.53 107: 17.17 108: 0.05 109: 8.58 110: 7.46 111: 2.45 112: 5.95 113: 26.26 114: 15.80 115: 8.51 116: 4.88 117: 6.27 118: 1.07 119: 1.03 120: 3.52 121: 3.24 122: 3.46 123: 0.98 124: 7.83 125: 1.15 126: 3.14 127: 12.71 128: 1.92 129: 3.55 130: 2.95 131: 4.89 132: 1.48 133: 12.95 134: 7.66 135: 3.38 136: 1.49 137: 14.37 138: 12.73 139: 8.64 140: 35.53 141: 8.11 142: 2.59 143: 4.33 144: 12.18 145: 2.14 146: 3.63 147: 7.78 148: 2.13 149: 9.20 150: 1.62 151: 7.25 152: 20.70 153: 11.57 154: 0.72 155: 4.55 156: 7.42 157: 4.65 158: 7.64 159: 8.19 160: 28.60 161: 11.96 162: 14.78 163: 14.60 164: 28.35 165: 0.29 166: 10.85 167: 1.91 168: 7.05 169: 15.90 170: 5.97 171: 13.87 172: 10.35 173: 7.30 174: 41.06 175: 1.01 176: 1.27 177: 10.31 178: 8.53 179: 8.74 180: 26.75 181: 45.30 182: 6.72 183: 62.99 184: 26.18 185: 77.54 186: 87.04 187: 26.03 188: 16.10 189: 2.56 190: 3.05 191: 9.95 192: 45.29 193: 13.96 194: 8.92 195: 7.91 196: 24.54 197: 7.75 198: 1.95 199: 21.50 200: 0.86 201: 10.22 202: 20.18 203: 0.61 204: 13.16 205: 9.44 206: 10.47 207: 17.45 208: 9.04 209: 1.19 210: 14.99 211: 31.69 212: 20.87 213: 16.46 214: 1.82 215: 6.44 216: 20.60 217: 9.45 218: 13.97 219: 2.26 220: 10.41 221: 2.27 222: 2.11 223: 16.77 224: 10.49 225: 9.89 226: 9.42 227: 16.67 228: 5.53 229: 2.84 230: 1.83 231: 1.60 232: 4.43 233: 3.16 234: 4.38 235: 16.32 236: 1.74 237: 0.09 238: 3.28 239: 2.46 240: 1.02 241: 0.98 242: 2.04 243: 3.54 244: 0.26 245: 1.32 246: 1.38 247: 2.86 248: 1.39 249: 2.24 250: 0.12 251: 2.07 252: 0.44 253: 2.83 254: 0.94 255: 2.37 256: 2.79 257: 1.07 258: 5.76 259: 1.06 260: 1.97 261: 2.56 262: 0.20 263: 1.54 264: 0.71 265: 1.44 266: 0.99 267: 2.78 268: 0.29 269: 3.37 270: 2.30 271: 1.01 272: 1.02 273: 1.07 274: 6.71 275: 3.98 276: 0.27 277: 1.47 278: 0.47 279: 2.20 280: 1.70 281: 4.58 282: 0.04 283: 0.50 284: 1.68 285: 0.57 286: 0.20 287: 5.97 288: 1.09 289: 6.27 290: 96.64 291: 89.13 292:103.62 293: 89.72 294:113.90 295: 13.24 296:263.85 297:152.93 298:136.61 299:117.14 300: 63.55 301: 57.94 302: 57.73 303: 33.34 304: 31.18 305: 36.70 306: 37.84 307: 17.83 308: 25.86 309: 18.42 310: 7.18 311: 20.92 312: 25.40 313: 18.76 314: 36.26 315: 23.99 316: 9.54 317: 18.23 318: 83.97 319:165.71 320: 40.62 321: 32.95 322: 44.38 323: 48.14 324: 11.46 325: 39.97 326: 70.49 327: 22.52 328:111.48 329:362.96 330:140.65 331: 51.73 332: 43.50 333:144.20 334:136.45 335: 70.92 336:138.37 337: 85.47 338: 14.02 339:149.23 340:297.00 341:185.24 342: 44.58 343:132.72 344: 34.91 345: 82.38 346: 32.64 347:163.66 348: 42.01 349: 73.14 350: 50.93 351: 97.80 352: 45.58 353: 20.87 354:127.08 355: 2.58 356:108.62 357: 72.98 358: 95.85 359: 65.67 360: 77.58 361: 73.49 362: 64.59 363: 13.95 364: 29.95 365: 4.09 366: 19.33 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 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: 0.00 295: 0.00 296: 0.00 297: 0.00 298: 0.00 299: 0.00 300: 0.00 301: 0.00 302: 0.00 303: 0.00 304: 0.00 305: 0.00 306: 0.00 307: 0.00 308: 0.00 309: 0.00 310: 0.00 311: 0.00 312: 0.00 313: 0.00 314: 0.00 315: 0.00 316: 0.00 317: 0.00 318: 0.00 319: 0.00 320: 0.00 321: 0.00 322: 0.00 323: 0.00 324: 0.00 325: 0.00 326: 0.00 327: 0.00 328: 0.00 329: 0.00 330: 0.00 331: 0.00 332: 0.00 333: 0.00 334: 0.00 335: 0.00 336: 0.00 337: 0.00 338: 0.00 339: 0.00 340: 0.00 341: 0.00 342: 0.00 343: 0.00 344: 0.00 345: 0.00 346: 0.00 347: 0.00 348: 0.00 349: 0.00 350: 0.00 351: 0.00 352: 0.00 353: 0.00 354: 0.00 355: 0.00 356: 0.00 357: 0.00 358: 0.00 359: 0.00 360: 0.00 361: 0.00 362: 0.00 363: 0.00 364: 0.00 365: 0.00 366: 0.00 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 360 : : # 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 14.63 -2.16295 ( 0.73%) -1.42050 ( 99.27%) -1.42591 2 15.07 -2.14546 ( 0.82%) -1.41175 ( 99.18%) -1.41776 3 17.94 -2.04244 ( 1.63%) -1.36022 ( 98.37%) -1.37134 4 26.95 -1.80141 ( 7.79%) -1.23959 ( 92.21%) -1.28334 5 29.96 -1.73882 ( 11.42%) -1.20825 ( 88.58%) -1.26884 6 34.09 -1.66255 ( 17.76%) -1.17004 ( 82.24%) -1.25752 7 41.06 -1.55256 ( 31.26%) -1.11490 ( 68.74%) -1.25171 8 45.01 -1.49831 ( 39.64%) -1.08768 ( 60.36%) -1.25046 9 47.23 -1.46994 ( 44.32%) -1.07344 ( 55.68%) -1.24917 10 47.82 -1.46255 ( 45.56%) -1.06972 ( 54.44%) -1.24870 11 50.51 -1.43028 ( 51.02%) -1.05352 ( 48.98%) -1.24575 12 65.22 -1.27987 ( 74.32%) -0.97782 ( 25.68%) -1.20232 13 72.93 -1.21424 ( 81.91%) -0.94471 ( 18.09%) -1.16547 14 74.51 -1.20170 ( 83.14%) -0.93837 ( 16.86%) -1.15730 15 84.43 -1.12855 ( 89.05%) -0.90135 ( 10.95%) -1.10367 16 92.74 -1.07376 ( 92.21%) -0.87353 ( 7.79%) -1.05817 17 100.92 -1.02461 ( 94.32%) -0.84851 ( 5.68%) -1.01460 18 106.24 -0.99476 ( 95.32%) -0.83327 ( 4.68%) -0.98721 19 121.89 -0.91538 ( 97.25%) -0.79257 ( 2.75%) -0.91200 20 126.68 -0.89319 ( 97.63%) -0.78114 ( 2.37%) -0.89053 21 132.60 -0.86702 ( 98.02%) -0.76762 ( 1.98%) -0.86505 22 135.35 -0.85528 ( 98.17%) -0.76154 ( 1.83%) -0.85357 23 146.34 -0.81073 ( 98.66%) -0.73840 ( 1.34%) -0.80976 24 150.43 -0.79510 ( 98.79%) -0.73025 ( 1.21%) -0.79432 25 159.08 -0.76346 ( 99.03%) -0.71367 ( 0.97%) -0.76298 26 163.63 -0.74758 ( 99.14%) -0.70533 ( 0.86%) -0.74721 27 166.95 -0.73630 ( 99.20%) -0.69938 ( 0.80%) -0.73601 28 173.24 -0.71556 ( 99.31%) -0.68842 ( 0.69%) -0.71538 29 180.08 -0.69396 ( 99.41%) -0.67695 ( 0.59%) -0.69386 30 187.06 -0.67284 ( 99.49%) -0.66568 ( 0.51%) -0.67280 31 190.64 -0.66236 ( 99.53%) -0.66007 ( 0.47%) -0.66235 32 197.62 -0.64255 ( 99.59%) -0.64942 ( 0.41%) -0.64258 33 201.18 -0.63276 ( 99.62%) -0.64413 ( 0.38%) -0.63280 34 205.29 -0.62169 ( 99.65%) -0.63814 ( 0.35%) -0.62175 35 208.98 -0.61198 ( 99.67%) -0.63286 ( 0.33%) -0.61205 36 215.82 -0.59447 ( 99.71%) -0.62331 ( 0.29%) -0.59455 37 221.88 -0.57952 ( 99.74%) -0.61512 ( 0.26%) -0.57961 38 224.80 -0.57247 ( 99.76%) -0.61124 ( 0.24%) -0.57256 39 228.39 -0.56397 ( 99.77%) -0.60655 ( 0.23%) -0.56407 40 231.11 -0.55763 ( 99.78%) -0.60304 ( 0.22%) -0.55772 41 241.65 -0.53389 ( 99.82%) -0.58982 ( 0.18%) -0.53399 42 249.45 -0.51713 ( 99.84%) -0.58042 ( 0.16%) -0.51723 43 256.74 -0.50204 ( 99.86%) -0.57189 ( 0.14%) -0.50214 44 263.81 -0.48789 ( 99.87%) -0.56383 ( 0.13%) -0.48799 45 265.31 -0.48496 ( 99.87%) -0.56216 ( 0.13%) -0.48506 46 269.66 -0.47655 ( 99.88%) -0.55734 ( 0.12%) -0.47665 47 271.55 -0.47296 ( 99.89%) -0.55527 ( 0.11%) -0.47305 48 282.31 -0.45309 ( 99.90%) -0.54376 ( 0.10%) -0.45318 49 290.24 -0.43905 ( 99.91%) -0.53556 ( 0.09%) -0.43914 50 293.61 -0.43323 ( 99.92%) -0.53213 ( 0.08%) -0.43332 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.316E+23 30531.918 189.059 188.803 ROT 0.703E+08 888.752 2.981 38.887 INT 0.222E+31 31420.670 192.040 227.690 TR 0.184E+29 1481.254 4.968 45.548 TOT 32901.9242 197.0080 273.2381 1143.2282 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.524326E-01 0.115814E+01 0.129824E+00 0.102832E+01 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -138.661585511818 Eh :: ::.................................................:: :: total energy -139.689904709602 Eh :: :: zero point energy 1.105710877926 Eh :: :: G(RRHO) w/o ZPVE -0.077391680142 Eh :: :: G(RRHO) contrib. 1.028319197784 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -139.689904709602 Eh | | TOTAL ENTHALPY -138.531761278058 Eh | | TOTAL FREE ENERGY -138.661585511818 Eh | | GRADIENT NORM 0.000268331973 Eh/α | | HOMO-LUMO GAP 1.588746934539 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:50:27.627 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 47.773 sec * cpu-time: 0 d, 0 h, 6 min, 17.152 sec * ratio c/w: 7.895 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.142 sec * cpu-time: 0 d, 0 h, 0 min, 1.133 sec * ratio c/w: 7.990 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 7.049 sec * cpu-time: 0 d, 0 h, 0 min, 56.247 sec * ratio c/w: 7.979 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 40.312 sec * cpu-time: 0 d, 0 h, 5 min, 17.957 sec * ratio c/w: 7.887 speedup