----------------------------------------------------------- | ===================== | | 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 09:49:39.868 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 1 --ohess -- orca.xyz hostname : node305 coordinate file : orca.xyz omp threads : 8 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 257 : : # atomic orbitals 253 : : # shells 145 : : # electrons 249 : : 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 -136.9197361 -0.136920E+03 0.692E-05 1.78 0.0 T 2 -136.9197361 0.131024E-10 0.997E-05 1.78 102.9 T 3 -136.9197361 -0.680984E-10 0.368E-05 1.78 278.4 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0665497 -29.0223 ... ... ... ... 119 2.0000 -0.4153103 -11.3012 120 2.0000 -0.4142055 -11.2711 121 2.0000 -0.4036809 -10.9847 122 2.0000 -0.3970841 -10.8052 123 2.0000 -0.3882725 -10.5654 124 1.9999 -0.3795868 -10.3291 125 1.0001 -0.3610527 -9.8247 (HOMO) 126 -0.2956033 -8.0438 (LUMO) 127 -0.2709054 -7.3717 128 -0.2583780 -7.0308 129 -0.2564946 -6.9796 130 -0.2540784 -6.9138 ... ... ... 253 1.4607730 39.7497 ------------------------------------------------------------- HL-Gap 0.0654494 Eh 1.7810 eV Fermi-level -0.3493238 Eh -9.5056 eV SCC (total) 0 d, 0 h, 0 min, 0.129 sec SCC setup ... 0 min, 0.004 sec ( 2.975%) Dispersion ... 0 min, 0.003 sec ( 2.440%) classical contributions ... 0 min, 0.001 sec ( 0.389%) integral evaluation ... 0 min, 0.017 sec ( 13.433%) iterations ... 0 min, 0.046 sec ( 35.653%) molecular gradient ... 0 min, 0.057 sec ( 43.966%) printout ... 0 min, 0.001 sec ( 1.116%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -135.196880319755 Eh :: :: total w/o Gsasa/hb -135.153606474883 Eh :: :: gradient norm 0.078962609224 Eh/a0 :: :: HOMO-LUMO gap 1.780968500851 eV :: ::.................................................:: :: SCC energy -136.919736062521 Eh :: :: -> isotropic ES 0.132240124159 Eh :: :: -> anisotropic ES -0.000944961969 Eh :: :: -> anisotropic XC 0.083770940422 Eh :: :: -> dispersion -0.132412893202 Eh :: :: -> Gsolv -0.095361751474 Eh :: :: -> Gelec -0.052087906603 Eh :: :: -> Gsasa -0.047797724743 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.716845234984 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000774926 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 285 : : ANC micro-cycles 20 : : degrees of freedom 279 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9474363651357277E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010054 0.010082 0.010098 0.010134 0.010234 0.010254 0.010404 0.010448 0.010539 0.010667 0.010812 Highest eigenvalues 1.888395 1.890760 1.947838 1.948431 1.949277 2.115784 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -136.9197361 -0.136920E+03 0.281E-05 1.78 0.0 T 2 -136.9197361 -0.369482E-11 0.417E-05 1.78 246.1 T 3 -136.9197361 -0.139835E-10 0.182E-05 1.78 564.4 T SCC iter. ... 0 min, 0.036 sec gradient ... 0 min, 0.056 sec * total energy : -135.1968803 Eh change -0.2125944E-10 Eh gradient norm : 0.0789626 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3533096 α lambda -0.1759407E-01 maximum displ.: 0.1392807 α in ANC's #67, #168, #55, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -137.0102028 -0.137010E+03 0.185E-01 2.00 0.0 T 2 -137.0094024 0.800401E-03 0.281E-01 1.98 1.0 T 3 -137.0105523 -0.114987E-02 0.766E-02 1.99 1.0 T 4 -137.0105389 0.133688E-04 0.831E-02 1.99 1.0 T 5 -137.0105695 -0.306332E-04 0.197E-02 1.99 1.0 T 6 -137.0105759 -0.635408E-05 0.104E-02 1.99 1.0 T 7 -137.0105766 -0.707680E-06 0.570E-03 1.99 1.8 T 8 -137.0105770 -0.425774E-06 0.365E-03 1.99 2.8 T 9 -137.0105773 -0.272693E-06 0.307E-03 1.99 3.3 T 10 -137.0105774 -0.131356E-06 0.241E-03 1.99 4.3 T 11 -137.0105776 -0.161143E-06 0.179E-03 1.99 5.7 T 12 -137.0105777 -0.107080E-06 0.858E-04 1.99 12.0 T 13 -137.0105777 -0.114503E-07 0.526E-04 1.99 19.5 T SCC iter. ... 0 min, 0.146 sec gradient ... 0 min, 0.056 sec * total energy : -135.2090252 Eh change -0.1214492E-01 Eh gradient norm : 0.0299360 Eh/α predicted -0.9896258E-02 ( -18.52%) displ. norm : 0.3645899 α lambda -0.5827951E-02 maximum displ.: 0.1520739 α in ANC's #67, #55, #22, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -137.0605028 -0.137061E+03 0.162E-01 2.17 0.0 T 2 -137.0603283 0.174509E-03 0.221E-01 2.16 1.0 T 3 -137.0606424 -0.314104E-03 0.640E-02 2.16 1.0 T 4 -137.0606357 0.670905E-05 0.422E-02 2.17 1.0 T 5 -137.0606563 -0.205941E-04 0.163E-02 2.16 1.0 T 6 -137.0606593 -0.305868E-05 0.678E-03 2.16 1.5 T 7 -137.0606598 -0.425070E-06 0.426E-03 2.16 2.4 T 8 -137.0606600 -0.269576E-06 0.248E-03 2.16 4.1 T 9 -137.0606601 -0.598584E-07 0.278E-03 2.16 3.7 T 10 -137.0606603 -0.159617E-06 0.180E-03 2.16 5.7 T 11 -137.0606603 -0.734727E-07 0.141E-03 2.16 7.3 T 12 -137.0606604 -0.459771E-07 0.149E-03 2.16 6.9 T 13 -137.0606604 -0.441274E-07 0.302E-04 2.16 34.0 T 14 -137.0606604 0.666574E-09 0.250E-04 2.16 41.0 T SCC iter. ... 0 min, 0.156 sec gradient ... 0 min, 0.056 sec * total energy : -135.2123690 Eh change -0.3343772E-02 Eh gradient norm : 0.0125456 Eh/α predicted -0.3303791E-02 ( -1.20%) displ. norm : 0.2546132 α lambda -0.1054696E-02 maximum displ.: 0.1036490 α in ANC's #22, #13, #15, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -137.0644012 -0.137064E+03 0.968E-02 2.17 0.0 T 2 -137.0643798 0.214143E-04 0.121E-01 2.17 1.0 T 3 -137.0644505 -0.707006E-04 0.413E-02 2.17 1.0 T 4 -137.0644520 -0.151411E-05 0.441E-02 2.17 1.0 T 5 -137.0644585 -0.645994E-05 0.756E-03 2.17 1.4 T 6 -137.0644587 -0.235428E-06 0.504E-03 2.17 2.0 T 7 -137.0644589 -0.189122E-06 0.325E-03 2.17 3.2 T 8 -137.0644590 -0.665876E-07 0.105E-03 2.17 9.8 T 9 -137.0644590 -0.177586E-07 0.911E-04 2.17 11.3 T 10 -137.0644590 -0.101910E-07 0.787E-04 2.17 13.0 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.057 sec * total energy : -135.2129501 Eh change -0.5810422E-03 Eh gradient norm : 0.0097341 Eh/α predicted -0.5616323E-03 ( -3.34%) displ. norm : 0.4502307 α lambda -0.1532455E-02 maximum displ.: 0.2037887 α in ANC's #13, #22, #15, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -137.0631458 -0.137063E+03 0.150E-01 2.18 0.0 T 2 -137.0624535 0.692232E-03 0.314E-01 2.19 1.0 T 3 -137.0634316 -0.978046E-03 0.585E-02 2.18 1.0 T 4 -137.0633714 0.601335E-04 0.603E-02 2.18 1.0 T 5 -137.0634558 -0.843375E-04 0.234E-02 2.18 1.0 T 6 -137.0634647 -0.888264E-05 0.743E-03 2.18 1.4 T 7 -137.0634651 -0.494222E-06 0.571E-03 2.18 1.8 T 8 -137.0634655 -0.350811E-06 0.180E-03 2.18 5.7 T 9 -137.0634655 -0.487122E-07 0.126E-03 2.18 8.1 T 10 -137.0634656 -0.124252E-07 0.124E-03 2.18 8.3 T 11 -137.0634656 -0.374422E-07 0.725E-04 2.18 14.1 T 12 -137.0634656 -0.194769E-07 0.414E-04 2.18 24.8 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.057 sec * total energy : -135.2133683 Eh change -0.4182489E-03 Eh gradient norm : 0.0127505 Eh/α predicted -0.9215676E-03 ( 120.34%) displ. norm : 0.1380016 α lambda -0.6652275E-03 maximum displ.: 0.0598664 α in ANC's #13, #15, #16, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -137.0613612 -0.137061E+03 0.550E-02 2.17 0.0 T 2 -137.0613424 0.188567E-04 0.742E-02 2.17 1.0 T 3 -137.0613916 -0.491917E-04 0.301E-02 2.17 1.0 T 4 -137.0613886 0.301836E-05 0.232E-02 2.17 1.0 T 5 -137.0613941 -0.556114E-05 0.683E-03 2.17 1.5 T 6 -137.0613944 -0.291224E-06 0.434E-03 2.17 2.4 T 7 -137.0613947 -0.287915E-06 0.198E-03 2.17 5.2 T 8 -137.0613947 -0.271414E-07 0.116E-03 2.17 8.8 T 9 -137.0613947 -0.114890E-07 0.508E-04 2.17 20.2 T 10 -137.0613947 -0.242412E-08 0.406E-04 2.17 25.3 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.057 sec * total energy : -135.2138492 Eh change -0.4809186E-03 Eh gradient norm : 0.0065118 Eh/α predicted -0.3389315E-03 ( -29.52%) displ. norm : 0.3073514 α lambda -0.5132657E-03 maximum displ.: 0.1709727 α in ANC's #13, #15, #16, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -137.0589145 -0.137059E+03 0.759E-02 2.17 0.0 T 2 -137.0588781 0.363925E-04 0.750E-02 2.17 1.0 T 3 -137.0589546 -0.765433E-04 0.575E-02 2.17 1.0 T 4 -137.0589480 0.665693E-05 0.354E-02 2.17 1.0 T 5 -137.0589743 -0.263473E-04 0.960E-03 2.17 1.1 T 6 -137.0589746 -0.285324E-06 0.678E-03 2.17 1.5 T 7 -137.0589756 -0.103665E-05 0.356E-03 2.17 2.9 T 8 -137.0589758 -0.137860E-06 0.209E-03 2.17 4.9 T 9 -137.0589758 -0.488465E-07 0.878E-04 2.17 11.7 T 10 -137.0589758 -0.127075E-07 0.607E-04 2.17 16.9 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.057 sec * total energy : -135.2142138 Eh change -0.3646312E-03 Eh gradient norm : 0.0037356 Eh/α predicted -0.2808583E-03 ( -22.97%) displ. norm : 0.3352098 α lambda -0.3253640E-03 maximum displ.: 0.1957849 α in ANC's #13, #15, #16, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -137.0590632 -0.137059E+03 0.640E-02 2.17 0.0 T 2 -137.0590615 0.172027E-05 0.550E-02 2.17 1.0 T 3 -137.0590624 -0.941344E-06 0.542E-02 2.17 1.0 T 4 -137.0590698 -0.730911E-05 0.160E-02 2.17 1.0 T 5 -137.0590730 -0.325608E-05 0.916E-03 2.17 1.1 T 6 -137.0590734 -0.410885E-06 0.186E-03 2.17 5.5 T 7 -137.0590735 -0.401021E-07 0.993E-04 2.17 10.3 T 8 -137.0590735 -0.970059E-08 0.909E-04 2.17 11.3 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.056 sec * total energy : -135.2144622 Eh change -0.2483986E-03 Eh gradient norm : 0.0041709 Eh/α predicted -0.1809549E-03 ( -27.15%) displ. norm : 0.3039946 α lambda -0.2439191E-03 maximum displ.: 0.1740037 α in ANC's #13, #15, #16, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -137.0606746 -0.137061E+03 0.576E-02 2.18 0.0 T 2 -137.0606717 0.284226E-05 0.519E-02 2.18 1.0 T 3 -137.0606752 -0.349183E-05 0.478E-02 2.18 1.0 T 4 -137.0606799 -0.468341E-05 0.181E-02 2.18 1.0 T 5 -137.0606829 -0.296777E-05 0.735E-03 2.18 1.4 T 6 -137.0606832 -0.344139E-06 0.208E-03 2.18 4.9 T 7 -137.0606832 -0.185113E-07 0.184E-03 2.18 5.6 T 8 -137.0606833 -0.303988E-07 0.830E-04 2.18 12.4 T 9 -137.0606833 -0.648370E-08 0.648E-04 2.18 15.8 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.057 sec * total energy : -135.2146480 Eh change -0.1857131E-03 Eh gradient norm : 0.0028561 Eh/α predicted -0.1332251E-03 ( -28.26%) displ. norm : 0.2852756 α lambda -0.1754239E-03 maximum displ.: 0.1610793 α in ANC's #13, #15, #2, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -137.0625547 -0.137063E+03 0.493E-02 2.19 0.0 T 2 -137.0625516 0.301677E-05 0.438E-02 2.19 1.0 T 3 -137.0625537 -0.202938E-05 0.419E-02 2.18 1.0 T 4 -137.0625566 -0.295744E-05 0.159E-02 2.19 1.0 T 5 -137.0625595 -0.286426E-05 0.577E-03 2.19 1.8 T 6 -137.0625597 -0.238509E-06 0.147E-03 2.19 7.0 T 7 -137.0625597 -0.957542E-08 0.121E-03 2.19 8.5 T 8 -137.0625598 -0.241542E-07 0.601E-04 2.19 17.1 T 9 -137.0625598 -0.348714E-08 0.310E-04 2.19 33.1 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.057 sec * total energy : -135.2147773 Eh change -0.1293297E-03 Eh gradient norm : 0.0017155 Eh/α predicted -0.9485495E-04 ( -26.66%) displ. norm : 0.4003249 α lambda -0.1204943E-03 maximum displ.: 0.2127089 α in ANC's #13, #2, #12, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -137.0633184 -0.137063E+03 0.672E-02 2.20 0.0 T 2 -137.0633211 -0.267075E-05 0.425E-02 2.19 1.0 T 3 -137.0632788 0.422544E-04 0.559E-02 2.20 1.0 T 4 -137.0633301 -0.512499E-04 0.198E-02 2.19 1.0 T 5 -137.0633343 -0.418200E-05 0.610E-03 2.19 1.7 T 6 -137.0633344 -0.141689E-06 0.260E-03 2.19 3.9 T 7 -137.0633344 -0.106043E-07 0.200E-03 2.19 5.1 T 8 -137.0633345 -0.128885E-06 0.985E-04 2.19 10.4 T 9 -137.0633346 -0.105396E-07 0.473E-04 2.19 21.7 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.057 sec * total energy : -135.2148811 Eh change -0.1037807E-03 Eh gradient norm : 0.0032785 Eh/α predicted -0.6453693E-04 ( -37.81%) displ. norm : 0.1431027 α lambda -0.7627984E-04 maximum displ.: 0.0606866 α in ANC's #2, #13, #3, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -137.0645742 -0.137065E+03 0.335E-02 2.18 0.0 T 2 -137.0645699 0.427779E-05 0.401E-02 2.18 1.0 T 3 -137.0645826 -0.126539E-04 0.165E-02 2.18 1.0 T 4 -137.0645820 0.583866E-06 0.125E-02 2.18 1.0 T 5 -137.0645837 -0.166239E-05 0.337E-03 2.18 3.0 T 6 -137.0645837 -0.502079E-07 0.204E-03 2.18 5.0 T 7 -137.0645838 -0.684545E-07 0.134E-03 2.18 7.7 T 8 -137.0645838 -0.298820E-07 0.774E-04 2.18 13.3 T 9 -137.0645838 -0.634469E-08 0.332E-04 2.18 30.9 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.057 sec * total energy : -135.2149273 Eh change -0.4620260E-04 Eh gradient norm : 0.0034050 Eh/α predicted -0.3892118E-04 ( -15.76%) displ. norm : 0.1588408 α lambda -0.8082022E-04 maximum displ.: 0.0700828 α in ANC's #2, #3, #5, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -137.0642151 -0.137064E+03 0.220E-02 2.18 0.0 T 2 -137.0642136 0.156094E-05 0.192E-02 2.18 1.0 T 3 -137.0642156 -0.201354E-05 0.196E-02 2.18 1.0 T 4 -137.0642160 -0.459128E-06 0.958E-03 2.18 1.1 T 5 -137.0642176 -0.151440E-05 0.215E-03 2.18 4.8 T 6 -137.0642176 -0.317873E-07 0.115E-03 2.18 8.9 T 7 -137.0642176 -0.183758E-07 0.626E-04 2.18 16.4 T 8 -137.0642176 -0.663022E-08 0.433E-04 2.18 23.7 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.057 sec * total energy : -135.2149874 Eh change -0.6014764E-04 Eh gradient norm : 0.0017823 Eh/α predicted -0.4143195E-04 ( -31.12%) displ. norm : 0.2566834 α lambda -0.5847776E-04 maximum displ.: 0.1218850 α in ANC's #2, #3, #5, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -137.0620729 -0.137062E+03 0.322E-02 2.18 0.0 T 2 -137.0620727 0.243373E-06 0.240E-02 2.18 1.0 T 3 -137.0620732 -0.489580E-06 0.239E-02 2.18 1.0 T 4 -137.0620752 -0.197975E-05 0.126E-02 2.17 1.0 T 5 -137.0620765 -0.135913E-05 0.241E-03 2.17 4.3 T 6 -137.0620765 -0.212472E-08 0.195E-03 2.17 5.3 T 7 -137.0620766 -0.483218E-07 0.108E-03 2.18 9.5 T 8 -137.0620766 -0.149527E-07 0.549E-04 2.17 18.7 T 9 -137.0620766 -0.309180E-08 0.438E-04 2.18 23.4 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.057 sec * total energy : -135.2150360 Eh change -0.4856061E-04 Eh gradient norm : 0.0022479 Eh/α predicted -0.3009820E-04 ( -38.02%) displ. norm : 0.0784935 α lambda -0.2688279E-04 maximum displ.: 0.0400617 α in ANC's #2, #3, #5, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -137.0626387 -0.137063E+03 0.849E-03 2.18 0.0 T 2 -137.0626382 0.522855E-06 0.729E-03 2.18 1.4 T 3 -137.0626385 -0.359192E-06 0.654E-03 2.18 1.6 T 4 -137.0626389 -0.370209E-06 0.474E-03 2.18 2.2 T 5 -137.0626390 -0.110619E-06 0.100E-03 2.18 10.3 T 6 -137.0626390 -0.124352E-07 0.252E-04 2.18 40.7 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.057 sec * total energy : -135.2150604 Eh change -0.2443091E-04 Eh gradient norm : 0.0018543 Eh/α predicted -0.1352679E-04 ( -44.63%) displ. norm : 0.3821486 α lambda -0.8931630E-04 maximum displ.: 0.1893615 α in ANC's #2, #3, #5, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -137.0638452 -0.137064E+03 0.442E-02 2.18 0.0 T 2 -137.0638323 0.128147E-04 0.357E-02 2.19 1.0 T 3 -137.0638324 -0.428863E-07 0.406E-02 2.18 1.0 T 4 -137.0638470 -0.145786E-04 0.216E-02 2.18 1.0 T 5 -137.0638538 -0.685217E-05 0.596E-03 2.18 1.7 T 6 -137.0638542 -0.396822E-06 0.114E-03 2.18 9.0 T 7 -137.0638542 -0.920110E-08 0.873E-04 2.18 11.8 T 8 -137.0638542 -0.719811E-08 0.553E-04 2.18 18.6 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.056 sec * total energy : -135.2151383 Eh change -0.7792621E-04 Eh gradient norm : 0.0018262 Eh/α predicted -0.4756197E-04 ( -38.97%) displ. norm : 0.1925663 α lambda -0.2434613E-04 maximum displ.: 0.1044096 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -137.0641167 -0.137064E+03 0.212E-02 2.19 0.0 T 2 -137.0641151 0.150600E-05 0.169E-02 2.18 1.0 T 3 -137.0641170 -0.182480E-05 0.191E-02 2.18 1.0 T 4 -137.0641180 -0.106240E-05 0.992E-03 2.18 1.0 T 5 -137.0641201 -0.209130E-05 0.269E-03 2.18 3.8 T 6 -137.0641202 -0.819770E-07 0.126E-03 2.18 8.1 T 7 -137.0641202 -0.101253E-07 0.106E-03 2.18 9.7 T 8 -137.0641202 -0.101486E-07 0.414E-04 2.18 24.8 T 9 -137.0641202 -0.196741E-08 0.171E-04 2.18 60.1 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.057 sec * total energy : -135.2151680 Eh change -0.2967052E-04 Eh gradient norm : 0.0013711 Eh/α predicted -0.1237417E-04 ( -58.29%) displ. norm : 0.2541759 α lambda -0.3620781E-04 maximum displ.: 0.1390780 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -137.0643030 -0.137064E+03 0.269E-02 2.18 0.0 T 2 -137.0642969 0.609852E-05 0.247E-02 2.18 1.0 T 3 -137.0643053 -0.842920E-05 0.219E-02 2.18 1.0 T 4 -137.0643063 -0.963282E-06 0.140E-02 2.18 1.0 T 5 -137.0643091 -0.280828E-05 0.349E-03 2.18 2.9 T 6 -137.0643093 -0.197758E-06 0.143E-03 2.18 7.2 T 7 -137.0643093 -0.201162E-07 0.107E-03 2.18 9.6 T 8 -137.0643093 -0.724114E-08 0.521E-04 2.18 19.7 T 9 -137.0643093 -0.373558E-08 0.201E-04 2.18 50.9 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.057 sec * total energy : -135.2152087 Eh change -0.4070116E-04 Eh gradient norm : 0.0012071 Eh/α predicted -0.1862544E-04 ( -54.24%) displ. norm : 0.3003060 α lambda -0.3621700E-04 maximum displ.: 0.1643343 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -137.0638115 -0.137064E+03 0.304E-02 2.18 0.0 T 2 -137.0638078 0.373531E-05 0.267E-02 2.18 1.0 T 3 -137.0638126 -0.479469E-05 0.211E-02 2.18 1.0 T 4 -137.0638139 -0.137511E-05 0.174E-02 2.18 1.0 T 5 -137.0638157 -0.176578E-05 0.286E-03 2.18 3.6 T 6 -137.0638159 -0.184964E-06 0.128E-03 2.18 8.0 T 7 -137.0638159 -0.167091E-07 0.957E-04 2.18 10.7 T 8 -137.0638159 -0.611786E-08 0.530E-04 2.18 19.4 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.057 sec * total energy : -135.2152488 Eh change -0.4005306E-04 Eh gradient norm : 0.0017544 Eh/α predicted -0.1883525E-04 ( -52.97%) displ. norm : 0.3464729 α lambda -0.3880304E-04 maximum displ.: 0.1876469 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -137.0636514 -0.137064E+03 0.349E-02 2.18 0.0 T 2 -137.0636501 0.122075E-05 0.292E-02 2.17 1.0 T 3 -137.0636514 -0.121291E-05 0.243E-02 2.17 1.0 T 4 -137.0636526 -0.128018E-05 0.110E-02 2.17 1.0 T 5 -137.0636536 -0.958320E-06 0.240E-03 2.17 4.3 T 6 -137.0636537 -0.116310E-06 0.900E-04 2.17 11.4 T 7 -137.0636537 -0.220106E-08 0.902E-04 2.17 11.4 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.057 sec * total energy : -135.2152952 Eh change -0.4640084E-04 Eh gradient norm : 0.0018827 Eh/α predicted -0.2043805E-04 ( -55.95%) displ. norm : 0.4518612 α lambda -0.5323116E-04 maximum displ.: 0.2408613 α in ANC's #2, #3, #1, ... * RMSD in coord.: 0.3976339 α energy gain -0.1841485E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9435107912505677E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010079 0.010107 0.010129 0.010204 0.010312 0.010390 0.010480 0.010518 0.010736 0.010935 0.011045 Highest eigenvalues 1.968016 1.975453 2.018054 2.025873 2.030406 2.275385 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -137.0632270 -0.137063E+03 0.457E-02 2.17 0.0 T 2 -137.0632266 0.432364E-06 0.391E-02 2.16 1.0 T 3 -137.0632282 -0.163474E-05 0.324E-02 2.17 1.0 T 4 -137.0632295 -0.125443E-05 0.102E-02 2.17 1.0 T 5 -137.0632303 -0.859608E-06 0.392E-03 2.16 2.6 T 6 -137.0632304 -0.882373E-07 0.125E-03 2.16 8.2 T 7 -137.0632304 -0.650249E-08 0.108E-03 2.16 9.5 T 8 -137.0632304 -0.113442E-07 0.490E-04 2.16 20.9 T 9 -137.0632304 -0.238299E-08 0.379E-04 2.16 27.0 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.057 sec * total energy : -135.2153567 Eh change -0.6155470E-04 Eh gradient norm : 0.0016061 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0494126 α lambda -0.2002504E-04 maximum displ.: 0.0146939 α in ANC's #7, #5, #11, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -137.0644491 -0.137064E+03 0.119E-02 2.17 0.0 T 2 -137.0644481 0.967484E-06 0.150E-02 2.17 1.0 T 3 -137.0644499 -0.173889E-05 0.670E-03 2.17 1.5 T 4 -137.0644497 0.118316E-06 0.598E-03 2.17 1.7 T 5 -137.0644500 -0.246697E-06 0.168E-03 2.17 6.1 T 6 -137.0644500 -0.261234E-07 0.617E-04 2.17 16.6 T 7 -137.0644500 -0.156379E-08 0.441E-04 2.17 23.3 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.057 sec * total energy : -135.2153784 Eh change -0.2172285E-04 Eh gradient norm : 0.0006560 Eh/α predicted -0.1003255E-04 ( -53.82%) displ. norm : 0.1130668 α lambda -0.2561070E-04 maximum displ.: 0.0398891 α in ANC's #5, #11, #2, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -137.0649085 -0.137065E+03 0.204E-02 2.18 0.0 T 2 -137.0649079 0.599484E-06 0.191E-02 2.18 1.0 T 3 -137.0649093 -0.142379E-05 0.132E-02 2.18 1.0 T 4 -137.0649101 -0.777322E-06 0.806E-03 2.18 1.3 T 5 -137.0649103 -0.200289E-06 0.182E-03 2.18 5.6 T 6 -137.0649103 0.355828E-08 0.142E-03 2.18 7.2 T 7 -137.0649103 -0.197456E-07 0.613E-04 2.18 16.7 T 8 -137.0649103 -0.930996E-08 0.224E-04 2.18 45.7 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.057 sec * total energy : -135.2153992 Eh change -0.2078588E-04 Eh gradient norm : 0.0015052 Eh/α predicted -0.1287895E-04 ( -38.04%) displ. norm : 0.1880458 α lambda -0.3689065E-04 maximum displ.: 0.0639856 α in ANC's #5, #11, #2, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -137.0644360 -0.137064E+03 0.397E-02 2.17 0.0 T 2 -137.0644180 0.179599E-04 0.509E-02 2.18 1.0 T 3 -137.0644523 -0.342852E-04 0.230E-02 2.18 1.0 T 4 -137.0644500 0.224591E-05 0.185E-02 2.18 1.0 T 5 -137.0644537 -0.361487E-05 0.549E-03 2.18 1.9 T 6 -137.0644540 -0.368465E-06 0.227E-03 2.18 4.5 T 7 -137.0644541 -0.671257E-07 0.144E-03 2.18 7.1 T 8 -137.0644541 -0.145453E-07 0.437E-04 2.18 23.5 T 9 -137.0644541 -0.332079E-08 0.304E-04 2.18 33.7 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.057 sec * total energy : -135.2153936 Eh change 0.5613229E-05 Eh gradient norm : 0.0029566 Eh/α predicted -0.1873669E-04 (-433.80%) displ. norm : 0.0272540 α lambda -0.3783124E-04 maximum displ.: 0.0113769 α in ANC's #42, #54, #24, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -137.0643456 -0.137064E+03 0.123E-02 2.18 0.0 T 2 -137.0643443 0.134883E-05 0.166E-02 2.18 1.0 T 3 -137.0643470 -0.267400E-05 0.559E-03 2.18 1.8 T 4 -137.0643469 0.244779E-07 0.534E-03 2.18 1.9 T 5 -137.0643471 -0.123663E-06 0.146E-03 2.18 7.0 T 6 -137.0643471 -0.214801E-07 0.557E-04 2.18 18.4 T 7 -137.0643471 -0.290748E-08 0.410E-04 2.18 25.1 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.057 sec * total energy : -135.2154217 Eh change -0.2813186E-04 Eh gradient norm : 0.0015784 Eh/α predicted -0.1893026E-04 ( -32.71%) displ. norm : 0.0741872 α lambda -0.2746273E-04 maximum displ.: 0.0272727 α in ANC's #2, #5, #42, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -137.0640439 -0.137064E+03 0.184E-02 2.17 0.0 T 2 -137.0640387 0.523964E-05 0.252E-02 2.17 1.0 T 3 -137.0640475 -0.882994E-05 0.100E-02 2.17 1.0 T 4 -137.0640475 0.526120E-08 0.768E-03 2.17 1.3 T 5 -137.0640478 -0.258780E-06 0.286E-03 2.17 3.6 T 6 -137.0640478 -0.926335E-07 0.817E-04 2.17 12.6 T 7 -137.0640479 -0.638968E-08 0.648E-04 2.17 15.8 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.057 sec * total energy : -135.2154411 Eh change -0.1930907E-04 Eh gradient norm : 0.0010401 Eh/α predicted -0.1376650E-04 ( -28.70%) displ. norm : 0.0793925 α lambda -0.9516601E-05 maximum displ.: 0.0338737 α in ANC's #2, #5, #7, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -137.0639587 -0.137064E+03 0.918E-03 2.17 0.0 T 2 -137.0639585 0.246081E-06 0.830E-03 2.17 1.2 T 3 -137.0639588 -0.333176E-06 0.780E-03 2.17 1.3 T 4 -137.0639587 0.142546E-06 0.364E-03 2.17 2.8 T 5 -137.0639591 -0.413949E-06 0.918E-04 2.17 11.2 T 6 -137.0639591 -0.497226E-08 0.507E-04 2.17 20.2 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.057 sec * total energy : -135.2154538 Eh change -0.1278363E-04 Eh gradient norm : 0.0007375 Eh/α predicted -0.4774956E-05 ( -62.65%) displ. norm : 0.2493061 α lambda -0.2511685E-04 maximum displ.: 0.1090915 α in ANC's #2, #5, #3, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -137.0636238 -0.137064E+03 0.251E-02 2.17 0.0 T 2 -137.0636236 0.205370E-06 0.182E-02 2.17 1.0 T 3 -137.0636226 0.107815E-05 0.218E-02 2.17 1.0 T 4 -137.0636243 -0.169885E-05 0.385E-03 2.17 2.7 T 5 -137.0636246 -0.377976E-06 0.151E-03 2.17 6.8 T 6 -137.0636247 -0.126789E-07 0.864E-04 2.17 11.9 T 7 -137.0636247 -0.928230E-08 0.625E-04 2.17 16.4 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.057 sec * total energy : -135.2154807 Eh change -0.2686778E-04 Eh gradient norm : 0.0005367 Eh/α predicted -0.1290933E-04 ( -51.95%) displ. norm : 0.2233408 α lambda -0.1353538E-04 maximum displ.: 0.1027615 α in ANC's #2, #5, #3, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -137.0634627 -0.137063E+03 0.217E-02 2.17 0.0 T 2 -137.0634626 0.168179E-06 0.158E-02 2.17 1.0 T 3 -137.0634619 0.678121E-06 0.191E-02 2.17 1.0 T 4 -137.0634629 -0.104310E-05 0.611E-03 2.17 1.7 T 5 -137.0634633 -0.427400E-06 0.124E-03 2.17 8.3 T 6 -137.0634634 -0.880524E-08 0.892E-04 2.17 11.5 T 7 -137.0634634 -0.939798E-08 0.485E-04 2.17 21.1 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.057 sec * total energy : -135.2154958 Eh change -0.1512782E-04 Eh gradient norm : 0.0006173 Eh/α predicted -0.6919233E-05 ( -54.26%) displ. norm : 0.1737108 α lambda -0.1083259E-04 maximum displ.: 0.0854961 α in ANC's #2, #3, #5, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -137.0636556 -0.137064E+03 0.161E-02 2.17 0.0 T 2 -137.0636554 0.245876E-06 0.115E-02 2.17 1.0 T 3 -137.0636547 0.665804E-06 0.123E-02 2.17 1.0 T 4 -137.0636558 -0.110383E-05 0.346E-03 2.17 3.0 T 5 -137.0636559 -0.685432E-07 0.675E-04 2.17 15.2 T 6 -137.0636559 -0.406004E-08 0.500E-04 2.17 20.5 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.057 sec * total energy : -135.2155100 Eh change -0.1413417E-04 Eh gradient norm : 0.0005811 Eh/α predicted -0.5489834E-05 ( -61.16%) displ. norm : 0.2371849 α lambda -0.1870667E-04 maximum displ.: 0.1212353 α in ANC's #2, #3, #9, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -137.0639334 -0.137064E+03 0.237E-02 2.17 0.0 T 2 -137.0639317 0.167266E-05 0.188E-02 2.17 1.0 T 3 -137.0639318 -0.120060E-06 0.179E-02 2.17 1.0 T 4 -137.0639340 -0.211303E-05 0.126E-02 2.17 1.0 T 5 -137.0639348 -0.798923E-06 0.150E-03 2.17 6.9 T 6 -137.0639348 -0.501177E-07 0.838E-04 2.17 12.2 T 7 -137.0639348 -0.827728E-08 0.699E-04 2.17 14.7 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.057 sec * total energy : -135.2155347 Eh change -0.2477857E-04 Eh gradient norm : 0.0005048 Eh/α predicted -0.9588484E-05 ( -61.30%) displ. norm : 0.3781934 α lambda -0.2930513E-04 maximum displ.: 0.1961809 α in ANC's #2, #3, #9, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -137.0636857 -0.137064E+03 0.395E-02 2.18 0.0 T 2 -137.0636815 0.421381E-05 0.317E-02 2.17 1.0 T 3 -137.0636830 -0.155233E-05 0.293E-02 2.18 1.0 T 4 -137.0636873 -0.425374E-05 0.207E-02 2.17 1.0 T 5 -137.0636896 -0.227101E-05 0.260E-03 2.17 3.9 T 6 -137.0636897 -0.148218E-06 0.143E-03 2.17 7.2 T 7 -137.0636897 -0.232221E-07 0.111E-03 2.17 9.2 T 8 -137.0636897 -0.754352E-08 0.722E-04 2.17 14.2 T 9 -137.0636897 -0.620983E-08 0.455E-04 2.17 22.5 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.057 sec * total energy : -135.2155700 Eh change -0.3524093E-04 Eh gradient norm : 0.0006387 Eh/α predicted -0.1558718E-04 ( -55.77%) displ. norm : 0.3697332 α lambda -0.2323596E-04 maximum displ.: 0.1951245 α in ANC's #2, #3, #9, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -137.0636062 -0.137064E+03 0.368E-02 2.18 0.0 T 2 -137.0636031 0.305093E-05 0.299E-02 2.17 1.0 T 3 -137.0636045 -0.143655E-05 0.273E-02 2.18 1.0 T 4 -137.0636072 -0.264871E-05 0.187E-02 2.18 1.0 T 5 -137.0636092 -0.200029E-05 0.234E-03 2.18 4.4 T 6 -137.0636093 -0.130846E-06 0.132E-03 2.18 7.7 T 7 -137.0636093 -0.181340E-07 0.996E-04 2.18 10.3 T 8 -137.0636093 -0.565336E-08 0.664E-04 2.18 15.5 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.057 sec * total energy : -135.2155975 Eh change -0.2754620E-04 Eh gradient norm : 0.0007101 Eh/α predicted -0.1232548E-04 ( -55.26%) displ. norm : 0.3136920 α lambda -0.1928840E-04 maximum displ.: 0.1681130 α in ANC's #2, #3, #9, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -137.0637357 -0.137064E+03 0.279E-02 2.18 0.0 T 2 -137.0637347 0.996172E-06 0.234E-02 2.18 1.0 T 3 -137.0637355 -0.809185E-06 0.192E-02 2.18 1.0 T 4 -137.0637362 -0.741415E-06 0.101E-02 2.18 1.0 T 5 -137.0637368 -0.602804E-06 0.145E-03 2.18 7.1 T 6 -137.0637369 -0.446546E-07 0.975E-04 2.18 10.5 T 7 -137.0637369 -0.863923E-08 0.826E-04 2.18 12.4 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.057 sec * total energy : -135.2156218 Eh change -0.2428883E-04 Eh gradient norm : 0.0006104 Eh/α predicted -0.1006731E-04 ( -58.55%) displ. norm : 0.3375927 α lambda -0.2372366E-04 maximum displ.: 0.1819204 α in ANC's #2, #3, #9, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -137.0640407 -0.137064E+03 0.263E-02 2.18 0.0 T 2 -137.0640398 0.875100E-06 0.232E-02 2.18 1.0 T 3 -137.0640409 -0.105658E-05 0.179E-02 2.18 1.0 T 4 -137.0640412 -0.331956E-06 0.980E-03 2.18 1.0 T 5 -137.0640419 -0.615727E-06 0.164E-03 2.18 6.3 T 6 -137.0640419 -0.540141E-07 0.105E-03 2.18 9.8 T 7 -137.0640419 -0.890944E-08 0.898E-04 2.18 11.4 T 8 -137.0640419 -0.597569E-08 0.609E-04 2.18 16.9 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.057 sec * total energy : -135.2156528 Eh change -0.3096564E-04 Eh gradient norm : 0.0005646 Eh/α predicted -0.1246660E-04 ( -59.74%) displ. norm : 0.5446666 α lambda -0.3654179E-04 maximum displ.: 0.2923089 α in ANC's #2, #3, #9, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -137.0632621 -0.137063E+03 0.386E-02 2.18 0.0 T 2 -137.0632601 0.198748E-05 0.352E-02 2.18 1.0 T 3 -137.0632629 -0.275911E-05 0.254E-02 2.18 1.0 T 4 -137.0632636 -0.735021E-06 0.122E-02 2.18 1.0 T 5 -137.0632647 -0.105946E-05 0.247E-03 2.18 4.2 T 6 -137.0632648 -0.112583E-06 0.149E-03 2.18 6.9 T 7 -137.0632648 -0.146771E-07 0.139E-03 2.18 7.4 T 8 -137.0632648 -0.142450E-07 0.849E-04 2.18 12.1 T 9 -137.0632648 -0.777879E-08 0.698E-04 2.18 14.7 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.057 sec * total energy : -135.2156973 Eh change -0.4452403E-04 Eh gradient norm : 0.0008359 Eh/α predicted -0.2068299E-04 ( -53.55%) displ. norm : 0.6541304 α lambda -0.3648286E-04 maximum displ.: 0.3496826 α in ANC's #2, #3, #9, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -137.0623814 -0.137062E+03 0.430E-02 2.18 0.0 T 2 -137.0623782 0.323403E-05 0.417E-02 2.17 1.0 T 3 -137.0623832 -0.500998E-05 0.272E-02 2.17 1.0 T 4 -137.0623837 -0.497104E-06 0.146E-02 2.17 1.0 T 5 -137.0623852 -0.146646E-05 0.324E-03 2.17 3.2 T 6 -137.0623853 -0.186776E-06 0.176E-03 2.17 5.8 T 7 -137.0623854 -0.188678E-07 0.163E-03 2.17 6.3 T 8 -137.0623854 -0.196176E-07 0.102E-03 2.17 10.1 T 9 -137.0623854 -0.106945E-07 0.905E-04 2.17 11.3 T 10 -137.0623854 -0.174755E-07 0.427E-04 2.17 24.0 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.057 sec * total energy : -135.2157379 Eh change -0.4053947E-04 Eh gradient norm : 0.0012400 Eh/α predicted -0.2171259E-04 ( -46.44%) displ. norm : 0.4741040 α lambda -0.2518881E-04 maximum displ.: 0.2493620 α in ANC's #2, #3, #9, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -137.0631083 -0.137063E+03 0.289E-02 2.17 0.0 T 2 -137.0631059 0.240490E-05 0.284E-02 2.17 1.0 T 3 -137.0631094 -0.356033E-05 0.195E-02 2.17 1.0 T 4 -137.0631095 -0.740269E-07 0.135E-02 2.17 1.0 T 5 -137.0631108 -0.127927E-05 0.261E-03 2.17 3.9 T 6 -137.0631109 -0.138116E-06 0.146E-03 2.17 7.0 T 7 -137.0631109 -0.182943E-07 0.127E-03 2.17 8.1 T 8 -137.0631110 -0.139194E-07 0.814E-04 2.17 12.6 T 9 -137.0631110 -0.811247E-08 0.706E-04 2.17 14.5 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.057 sec * total energy : -135.2157667 Eh change -0.2886176E-04 Eh gradient norm : 0.0009646 Eh/α predicted -0.1385426E-04 ( -52.00%) displ. norm : 0.5344270 α lambda -0.2710667E-04 maximum displ.: 0.2760625 α in ANC's #2, #3, #9, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -137.0629404 -0.137063E+03 0.339E-02 2.17 0.0 T 2 -137.0629376 0.285790E-05 0.303E-02 2.17 1.0 T 3 -137.0629407 -0.317497E-05 0.250E-02 2.17 1.0 T 4 -137.0629420 -0.126813E-05 0.157E-02 2.17 1.0 T 5 -137.0629439 -0.187730E-05 0.316E-03 2.17 3.2 T 6 -137.0629440 -0.166295E-06 0.170E-03 2.17 6.0 T 7 -137.0629441 -0.263993E-07 0.148E-03 2.17 6.9 T 8 -137.0629441 -0.193052E-07 0.923E-04 2.17 11.1 T 9 -137.0629441 -0.114274E-07 0.768E-04 2.17 13.4 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.057 sec * total energy : -135.2157990 Eh change -0.3227615E-04 Eh gradient norm : 0.0010845 Eh/α predicted -0.1527527E-04 ( -52.67%) displ. norm : 0.4355207 α lambda -0.3514857E-04 maximum displ.: 0.2126004 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -137.0658667 -0.137066E+03 0.305E-02 2.17 0.0 T 2 -137.0658633 0.339625E-05 0.259E-02 2.17 1.0 T 3 -137.0658653 -0.206114E-05 0.246E-02 2.17 1.0 T 4 -137.0658681 -0.276966E-05 0.152E-02 2.17 1.0 T 5 -137.0658703 -0.215657E-05 0.309E-03 2.17 3.3 T 6 -137.0658704 -0.104536E-06 0.162E-03 2.17 6.4 T 7 -137.0658704 -0.307088E-07 0.133E-03 2.17 7.7 T 8 -137.0658704 -0.163956E-07 0.853E-04 2.17 12.0 T 9 -137.0658704 -0.121522E-07 0.665E-04 2.17 15.4 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.057 sec * total energy : -135.2158276 Eh change -0.2863152E-04 Eh gradient norm : 0.0011120 Eh/α predicted -0.1906045E-04 ( -33.43%) displ. norm : 0.4916999 α lambda -0.2317865E-04 maximum displ.: 0.2464384 α in ANC's #2, #3, #9, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -137.0617402 -0.137062E+03 0.412E-02 2.17 0.0 T 2 -137.0617364 0.383044E-05 0.333E-02 2.17 1.0 T 3 -137.0617369 -0.499468E-06 0.314E-02 2.17 1.0 T 4 -137.0617418 -0.492182E-05 0.186E-02 2.17 1.0 T 5 -137.0617437 -0.188271E-05 0.275E-03 2.17 3.7 T 6 -137.0617438 -0.145779E-06 0.161E-03 2.17 6.4 T 7 -137.0617439 -0.227138E-07 0.134E-03 2.17 7.6 T 8 -137.0617439 -0.160964E-07 0.852E-04 2.17 12.0 T 9 -137.0617439 -0.103253E-07 0.585E-04 2.17 17.5 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.057 sec * total energy : -135.2158324 Eh change -0.4743950E-05 Eh gradient norm : 0.0022408 Eh/α predicted -0.1283598E-04 ( 170.58%) displ. norm : 0.1491432 α lambda -0.2484568E-04 maximum displ.: 0.0799588 α in ANC's #2, #3, #9, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -137.0633008 -0.137063E+03 0.966E-03 2.17 0.0 T 2 -137.0633006 0.181287E-06 0.875E-03 2.17 1.2 T 3 -137.0633009 -0.291191E-06 0.770E-03 2.17 1.3 T 4 -137.0633009 -0.551526E-08 0.371E-03 2.17 2.8 T 5 -137.0633012 -0.265873E-06 0.121E-03 2.17 8.4 T 6 -137.0633012 -0.148300E-07 0.505E-04 2.17 20.3 T 7 -137.0633012 -0.262293E-08 0.382E-04 2.17 26.9 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.057 sec * total energy : -135.2158518 Eh change -0.1939835E-04 Eh gradient norm : 0.0013274 Eh/α predicted -0.1269946E-04 ( -34.53%) displ. norm : 0.2235796 α lambda -0.2687453E-04 maximum displ.: 0.1114658 α in ANC's #2, #11, #9, ... * RMSD in coord.: 0.5350091 α energy gain -0.5565999E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9308115677565964E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010058 0.010096 0.010108 0.010200 0.010319 0.010382 0.010478 0.010593 0.010751 0.010942 0.011048 Highest eigenvalues 1.970852 1.975355 2.018608 2.028828 2.030823 2.277415 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -137.0654985 -0.137065E+03 0.224E-02 2.17 0.0 T 2 -137.0654982 0.311735E-06 0.175E-02 2.17 1.0 T 3 -137.0654978 0.374426E-06 0.204E-02 2.17 1.0 T 4 -137.0654990 -0.120589E-05 0.611E-03 2.17 1.7 T 5 -137.0655002 -0.113539E-05 0.326E-03 2.17 3.1 T 6 -137.0655002 -0.692715E-07 0.102E-03 2.17 10.0 T 7 -137.0655003 -0.104313E-07 0.813E-04 2.17 12.6 T 8 -137.0655003 -0.660054E-08 0.356E-04 2.17 28.8 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.057 sec * total energy : -135.2158734 Eh change -0.2159006E-04 Eh gradient norm : 0.0008584 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0305332 α lambda -0.7234751E-05 maximum displ.: 0.0140709 α in ANC's #6, #11, #4, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -137.0643695 -0.137064E+03 0.711E-03 2.17 0.0 T 2 -137.0643695 0.645228E-07 0.652E-03 2.17 1.6 T 3 -137.0643696 -0.185032E-06 0.438E-03 2.17 2.3 T 4 -137.0643697 -0.111497E-07 0.138E-03 2.17 7.4 T 5 -137.0643697 -0.613770E-07 0.747E-04 2.17 13.7 T 6 -137.0643697 -0.435722E-08 0.430E-04 2.17 23.9 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.057 sec * total energy : -135.2158810 Eh change -0.7646524E-05 Eh gradient norm : 0.0004867 Eh/α predicted -0.3636086E-05 ( -52.45%) displ. norm : 0.0879166 α lambda -0.1337919E-04 maximum displ.: 0.0413587 α in ANC's #6, #11, #4, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -137.0628298 -0.137063E+03 0.204E-02 2.17 0.0 T 2 -137.0628294 0.398311E-06 0.204E-02 2.17 1.0 T 3 -137.0628307 -0.138132E-05 0.130E-02 2.17 1.0 T 4 -137.0628308 -0.371996E-07 0.764E-03 2.17 1.3 T 5 -137.0628312 -0.426716E-06 0.196E-03 2.17 5.2 T 6 -137.0628312 -0.140163E-07 0.127E-03 2.17 8.1 T 7 -137.0628312 -0.163844E-07 0.709E-04 2.17 14.5 T 8 -137.0628312 -0.496181E-08 0.330E-04 2.17 31.1 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.057 sec * total energy : -135.2158849 Eh change -0.3924091E-05 Eh gradient norm : 0.0018112 Eh/α predicted -0.6712785E-05 ( 71.07%) displ. norm : 0.0860665 α lambda -0.1879832E-04 maximum displ.: 0.0413387 α in ANC's #6, #11, #4, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -137.0630238 -0.137063E+03 0.213E-02 2.16 0.0 T 2 -137.0630217 0.205519E-05 0.226E-02 2.16 1.0 T 3 -137.0630270 -0.528609E-05 0.117E-02 2.16 1.0 T 4 -137.0630266 0.386488E-06 0.928E-03 2.16 1.1 T 5 -137.0630276 -0.971298E-06 0.213E-03 2.16 4.8 T 6 -137.0630276 -0.203157E-07 0.144E-03 2.16 7.1 T 7 -137.0630276 -0.338982E-07 0.833E-04 2.16 12.3 T 8 -137.0630277 -0.695741E-08 0.450E-04 2.16 22.8 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.057 sec * total energy : -135.2158984 Eh change -0.1347980E-04 Eh gradient norm : 0.0011622 Eh/α predicted -0.9430933E-05 ( -30.04%) displ. norm : 0.0320157 α lambda -0.6615303E-05 maximum displ.: 0.0190399 α in ANC's #6, #4, #11, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -137.0643194 -0.137064E+03 0.565E-03 2.16 0.0 T 2 -137.0643194 0.316460E-07 0.415E-03 2.16 2.5 T 3 -137.0643194 0.198224E-08 0.383E-03 2.16 2.7 T 4 -137.0643195 -0.692746E-07 0.201E-03 2.16 5.1 T 5 -137.0643195 -0.365557E-07 0.333E-04 2.16 30.8 T 6 -137.0643195 -0.767301E-09 0.206E-04 2.16 49.9 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.057 sec * total energy : -135.2159057 Eh change -0.7246102E-05 Eh gradient norm : 0.0005489 Eh/α predicted -0.3311575E-05 ( -54.30%) displ. norm : 0.0764523 α lambda -0.8579958E-05 maximum displ.: 0.0449932 α in ANC's #6, #4, #11, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -137.0652721 -0.137065E+03 0.119E-02 2.16 0.0 T 2 -137.0652721 0.421636E-08 0.840E-03 2.16 1.2 T 3 -137.0652720 0.936326E-07 0.867E-03 2.16 1.2 T 4 -137.0652722 -0.190983E-06 0.162E-03 2.16 6.4 T 5 -137.0652723 -0.351166E-07 0.694E-04 2.16 14.8 T 6 -137.0652723 -0.212688E-08 0.331E-04 2.16 31.0 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.057 sec * total energy : -135.2159158 Eh change -0.1012687E-04 Eh gradient norm : 0.0006843 Eh/α predicted -0.4302219E-05 ( -57.52%) displ. norm : 0.1345701 α lambda -0.1054478E-04 maximum displ.: 0.0780521 α in ANC's #6, #4, #11, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -137.0655233 -0.137066E+03 0.206E-02 2.16 0.0 T 2 -137.0655232 0.200380E-07 0.137E-02 2.16 1.0 T 3 -137.0655225 0.762361E-06 0.171E-02 2.16 1.0 T 4 -137.0655234 -0.914085E-06 0.340E-03 2.16 3.0 T 5 -137.0655235 -0.139294E-06 0.116E-03 2.16 8.8 T 6 -137.0655235 -0.887141E-08 0.487E-04 2.16 21.1 T 7 -137.0655235 -0.509544E-09 0.423E-04 2.16 24.3 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.057 sec * total energy : -135.2159292 Eh change -0.1338046E-04 Eh gradient norm : 0.0010635 Eh/α predicted -0.5315191E-05 ( -60.28%) displ. norm : 0.1985364 α lambda -0.1385371E-04 maximum displ.: 0.1152593 α in ANC's #6, #4, #11, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -137.0651660 -0.137065E+03 0.294E-02 2.16 0.0 T 2 -137.0651659 0.146801E-06 0.192E-02 2.16 1.0 T 3 -137.0651623 0.357091E-05 0.272E-02 2.16 1.0 T 4 -137.0651662 -0.389265E-05 0.494E-03 2.16 2.1 T 5 -137.0651666 -0.416923E-06 0.186E-03 2.16 5.5 T 6 -137.0651666 -0.223544E-07 0.605E-04 2.16 17.0 T 7 -137.0651666 -0.869477E-09 0.611E-04 2.16 16.8 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.057 sec * total energy : -135.2159462 Eh change -0.1701152E-04 Eh gradient norm : 0.0010690 Eh/α predicted -0.7051104E-05 ( -58.55%) displ. norm : 0.2020741 α lambda -0.1207394E-04 maximum displ.: 0.1196719 α in ANC's #6, #4, #11, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -137.0645584 -0.137065E+03 0.284E-02 2.16 0.0 T 2 -137.0645580 0.411770E-06 0.196E-02 2.16 1.0 T 3 -137.0645547 0.332350E-05 0.267E-02 2.16 1.0 T 4 -137.0645585 -0.387938E-05 0.516E-03 2.16 2.0 T 5 -137.0645592 -0.640504E-06 0.217E-03 2.16 4.7 T 6 -137.0645592 -0.277835E-07 0.606E-04 2.16 16.9 T 7 -137.0645592 -0.193791E-08 0.622E-04 2.16 16.5 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.057 sec * total energy : -135.2159604 Eh change -0.1420621E-04 Eh gradient norm : 0.0008041 Eh/α predicted -0.6151472E-05 ( -56.70%) displ. norm : 0.1587619 α lambda -0.8257751E-05 maximum displ.: 0.0972536 α in ANC's #6, #4, #9, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -137.0642934 -0.137064E+03 0.200E-02 2.16 0.0 T 2 -137.0642929 0.509232E-06 0.151E-02 2.15 1.0 T 3 -137.0642918 0.114509E-05 0.186E-02 2.16 1.0 T 4 -137.0642934 -0.162542E-05 0.503E-03 2.16 2.0 T 5 -137.0642940 -0.579040E-06 0.195E-03 2.16 5.3 T 6 -137.0642940 -0.340985E-07 0.525E-04 2.16 19.5 T 7 -137.0642940 -0.268551E-08 0.523E-04 2.16 19.6 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.057 sec * total energy : -135.2159703 Eh change -0.9942904E-05 Eh gradient norm : 0.0005038 Eh/α predicted -0.4180049E-05 ( -57.96%) displ. norm : 0.1303589 α lambda -0.6480240E-05 maximum displ.: 0.0823493 α in ANC's #6, #4, #9, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -137.0642206 -0.137064E+03 0.146E-02 2.15 0.0 T 2 -137.0642202 0.420168E-06 0.124E-02 2.15 1.0 T 3 -137.0642204 -0.167584E-06 0.115E-02 2.15 1.0 T 4 -137.0642207 -0.354134E-06 0.393E-03 2.15 2.6 T 5 -137.0642210 -0.321363E-06 0.165E-03 2.15 6.2 T 6 -137.0642210 -0.186203E-07 0.572E-04 2.15 17.9 T 7 -137.0642211 -0.393302E-08 0.566E-04 2.15 18.1 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.057 sec * total energy : -135.2159786 Eh change -0.8243572E-05 Eh gradient norm : 0.0004593 Eh/α predicted -0.3266580E-05 ( -60.37%) displ. norm : 0.1323226 α lambda -0.6752292E-05 maximum displ.: 0.0843084 α in ANC's #6, #4, #9, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -137.0642907 -0.137064E+03 0.131E-02 2.15 0.0 T 2 -137.0642902 0.513988E-06 0.126E-02 2.15 1.0 T 3 -137.0642908 -0.584258E-06 0.926E-03 2.15 1.1 T 4 -137.0642908 -0.300021E-07 0.410E-03 2.15 2.5 T 5 -137.0642911 -0.303100E-06 0.150E-03 2.15 6.8 T 6 -137.0642912 -0.238508E-07 0.607E-04 2.15 16.9 T 7 -137.0642912 -0.512898E-08 0.589E-04 2.15 17.4 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.057 sec * total energy : -135.2159875 Eh change -0.8937482E-05 Eh gradient norm : 0.0006048 Eh/α predicted -0.3405358E-05 ( -61.90%) displ. norm : 0.1611228 α lambda -0.8103514E-05 maximum displ.: 0.1022126 α in ANC's #6, #4, #9, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -137.0643952 -0.137064E+03 0.147E-02 2.15 0.0 T 2 -137.0643946 0.682784E-06 0.145E-02 2.15 1.0 T 3 -137.0643954 -0.815595E-06 0.101E-02 2.15 1.0 T 4 -137.0643954 0.112217E-07 0.449E-03 2.15 2.3 T 5 -137.0643957 -0.358320E-06 0.163E-03 2.15 6.3 T 6 -137.0643958 -0.300301E-07 0.620E-04 2.15 16.5 T 7 -137.0643958 -0.439417E-08 0.614E-04 2.15 16.7 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.057 sec * total energy : -135.2159987 Eh change -0.1118902E-04 Eh gradient norm : 0.0007549 Eh/α predicted -0.4100263E-05 ( -63.35%) displ. norm : 0.2526985 α lambda -0.1247006E-04 maximum displ.: 0.1591859 α in ANC's #6, #4, #9, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -137.0643672 -0.137064E+03 0.229E-02 2.15 0.0 T 2 -137.0643659 0.129369E-05 0.220E-02 2.15 1.0 T 3 -137.0643674 -0.150068E-05 0.158E-02 2.15 1.0 T 4 -137.0643675 -0.111873E-06 0.582E-03 2.15 1.8 T 5 -137.0643682 -0.696893E-06 0.252E-03 2.15 4.1 T 6 -137.0643682 -0.491609E-07 0.779E-04 2.15 13.2 T 7 -137.0643683 -0.404248E-08 0.758E-04 2.15 13.5 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.057 sec * total energy : -135.2160149 Eh change -0.1616743E-04 Eh gradient norm : 0.0007343 Eh/α predicted -0.6414390E-05 ( -60.33%) displ. norm : 0.2811802 α lambda -0.1143912E-04 maximum displ.: 0.1771267 α in ANC's #6, #4, #9, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -137.0643293 -0.137064E+03 0.249E-02 2.15 0.0 T 2 -137.0643279 0.134547E-05 0.232E-02 2.15 1.0 T 3 -137.0643293 -0.137802E-05 0.180E-02 2.15 1.0 T 4 -137.0643296 -0.276236E-06 0.624E-03 2.15 1.6 T 5 -137.0643304 -0.823679E-06 0.277E-03 2.15 3.7 T 6 -137.0643304 -0.572576E-07 0.868E-04 2.15 11.8 T 7 -137.0643305 -0.495933E-08 0.831E-04 2.15 12.4 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.057 sec * total energy : -135.2160279 Eh change -0.1307033E-04 Eh gradient norm : 0.0005897 Eh/α predicted -0.5923147E-05 ( -54.68%) displ. norm : 0.1751405 α lambda -0.5423389E-05 maximum displ.: 0.1105742 α in ANC's #6, #4, #9, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -137.0644619 -0.137064E+03 0.154E-02 2.15 0.0 T 2 -137.0644616 0.380606E-06 0.138E-02 2.15 1.0 T 3 -137.0644619 -0.337527E-06 0.114E-02 2.15 1.0 T 4 -137.0644621 -0.197666E-06 0.335E-03 2.15 3.1 T 5 -137.0644623 -0.247687E-06 0.163E-03 2.15 6.3 T 6 -137.0644624 -0.149442E-07 0.628E-04 2.15 16.3 T 7 -137.0644624 -0.257342E-08 0.589E-04 2.15 17.4 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.057 sec * total energy : -135.2160342 Eh change -0.6295208E-05 Eh gradient norm : 0.0004196 Eh/α predicted -0.2751281E-05 ( -56.30%) displ. norm : 0.1475057 α lambda -0.4898287E-05 maximum displ.: 0.0921241 α in ANC's #6, #4, #9, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -137.0646607 -0.137065E+03 0.140E-02 2.15 0.0 T 2 -137.0646605 0.192754E-06 0.115E-02 2.15 1.0 T 3 -137.0646605 0.586431E-08 0.113E-02 2.15 1.0 T 4 -137.0646608 -0.295261E-06 0.302E-03 2.15 3.4 T 5 -137.0646609 -0.157736E-06 0.135E-03 2.15 7.6 T 6 -137.0646610 -0.107536E-07 0.492E-04 2.15 20.8 T 7 -137.0646610 -0.150371E-08 0.435E-04 2.15 23.6 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.057 sec * total energy : -135.2160401 Eh change -0.5840768E-05 Eh gradient norm : 0.0003330 Eh/α predicted -0.2476401E-05 ( -57.60%) displ. norm : 0.1669932 α lambda -0.6316968E-05 maximum displ.: 0.1001253 α in ANC's #6, #4, #9, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -137.0648820 -0.137065E+03 0.184E-02 2.15 0.0 T 2 -137.0648819 0.115906E-06 0.132E-02 2.15 1.0 T 3 -137.0648811 0.778003E-06 0.171E-02 2.15 1.0 T 4 -137.0648821 -0.103833E-05 0.348E-03 2.15 2.9 T 5 -137.0648823 -0.147877E-06 0.120E-03 2.15 8.6 T 6 -137.0648823 -0.106624E-07 0.587E-04 2.15 17.5 T 7 -137.0648823 -0.234260E-08 0.477E-04 2.15 21.5 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.057 sec * total energy : -135.2160469 Eh change -0.6883384E-05 Eh gradient norm : 0.0003936 Eh/α predicted -0.3199505E-05 ( -53.52%) displ. norm : 0.1148989 α lambda -0.4989548E-05 maximum displ.: 0.0612185 α in ANC's #4, #6, #29, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -137.0649734 -0.137065E+03 0.168E-02 2.15 0.0 T 2 -137.0649733 0.805869E-07 0.109E-02 2.15 1.0 T 3 -137.0649716 0.175217E-05 0.178E-02 2.15 1.0 T 4 -137.0649734 -0.181271E-05 0.319E-03 2.15 3.2 T 5 -137.0649736 -0.223363E-06 0.751E-04 2.15 13.7 T 6 -137.0649736 -0.284427E-08 0.531E-04 2.15 19.3 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.057 sec * total energy : -135.2160522 Eh change -0.5238978E-05 Eh gradient norm : 0.0003851 Eh/α predicted -0.2510965E-05 ( -52.07%) displ. norm : 0.0735076 α lambda -0.3628290E-05 maximum displ.: 0.0415609 α in ANC's #29, #4, #5, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -137.0650321 -0.137065E+03 0.149E-02 2.15 0.0 T 2 -137.0650321 0.508090E-07 0.900E-03 2.15 1.1 T 3 -137.0650293 0.274531E-05 0.108E-02 2.15 1.0 T 4 -137.0650322 -0.284674E-05 0.321E-03 2.15 3.2 T 5 -137.0650323 -0.100504E-06 0.531E-04 2.15 19.3 T 6 -137.0650323 -0.397904E-09 0.442E-04 2.15 23.2 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.057 sec * total energy : -135.2160560 Eh change -0.3804526E-05 Eh gradient norm : 0.0003083 Eh/α predicted -0.1820385E-05 ( -52.15%) displ. norm : 0.0612168 α lambda -0.2842406E-05 maximum displ.: 0.0349679 α in ANC's #29, #3, #5, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 62 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0191757 Eh -12.0329 kcal/mol total RMSD : 0.8914485 a0 0.4717 Å total power (kW/mol): -0.8120277 (step) -4.5698 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 11.017 sec optimizer setup ... 0 min, 0.001 sec ( 0.013%) model hessian ... 0 min, 0.558 sec ( 5.065%) ANC generation ... 0 min, 0.028 sec ( 0.251%) coordinate transformation ... 0 min, 0.004 sec ( 0.037%) single point calculation ... 0 min, 10.260 sec ( 93.132%) optimization log ... 0 min, 0.047 sec ( 0.426%) hessian update ... 0 min, 0.006 sec ( 0.052%) rational function ... 0 min, 0.023 sec ( 0.211%) ================ final structure: ================ 95 xtb: 6.5.1 (b24c23e) N -3.77436917830568 -3.74741892619160 2.72301275398426 C -3.38501165744942 -4.51732796060825 1.55246006641130 C -2.73713796091810 -5.82272466857027 2.00738671746044 N -3.46623612965386 -6.33041817670211 3.17899580117543 C -4.70101954944047 -7.01839365536804 2.77164064727504 C -5.70294672873814 -6.87131528605880 3.91904511190492 N -5.62058751540576 -5.49207339671534 4.36459628459969 Mo -3.90603429728060 -4.63174035767370 4.42007298746945 N -2.20553651766110 -5.17330428368486 5.11715092282030 C -1.59060840252046 -6.42662846717340 4.73245071749516 C -2.62814476393085 -7.24354829282902 3.96749137378057 H -1.26488800120294 -7.00173332275555 5.60667907875916 H -0.69967658899223 -6.24507492481261 4.11049441628409 H -3.27143738269619 -7.76066361729541 4.68804437743476 H -2.14864706730772 -7.99482481373107 3.32527568942956 H -6.70184089782811 -7.13382977066265 3.56273976334355 H -5.45138857679903 -7.55989050001219 4.73748585472038 H -5.10732913669994 -6.51921546121833 1.88687804557377 H -4.51178682593063 -8.07070161238999 2.52744041389039 H -2.66693950074658 -3.96946739297773 0.93414945746074 H -4.26887960590126 -4.72297176732209 0.92872975725721 H -1.70532209627209 -5.61174139890389 2.30127850902129 H -2.72389390008051 -6.56195704608745 1.19632396641859 C -4.50020745094208 -1.97211267316335 1.09036463704665 C -3.96662032437404 -2.32532991840351 2.48113992009084 C -2.67058142623234 -1.52836388562244 2.80861747594123 C -1.47992506992020 -1.96581181901143 2.01157984242914 C -0.66601108205227 -2.99113965343225 2.48377214860047 C 0.41936761782952 -3.43063452905789 1.74953210684137 C 0.72147211011602 -2.85189338365019 0.52100774895544 C 1.90456793353778 -3.31023590088425 -0.26398382799834 Cl 3.37071922701413 -2.34785919349086 0.21471992257253 C -0.07779496149545 -1.81283952579556 0.05692233448408 C -1.16358297188186 -1.37466287826084 0.79306342980910 C -7.89148769149863 -5.45924650621313 5.37479634368810 C -6.88355275117912 -4.78666130409700 4.43621572883385 C -7.47970534252772 -4.57106140662568 3.02115722953816 C -8.52611681268396 -3.49599837776227 3.03471527220596 C -9.88034312365722 -3.80486538006087 3.05400955139455 C -10.83331764840976 -2.80313767958688 3.09726097864980 C -10.45373931777743 -1.46623135930618 3.11667297457212 C -11.47832293192993 -0.38352274912224 3.18084167265981 Cl -11.76721503656563 0.08384758794624 4.90993622400483 C -9.09801792446766 -1.15444621119552 3.09949855001046 C -8.14956260488328 -2.15747980534898 3.05859270272792 C 0.01855471163804 -4.64044824371093 6.17946365912661 C -1.49666888439717 -4.41852071713499 6.14044818489761 C -2.12776493718212 -4.67894538196405 7.55261905025899 C -2.79780939151950 -6.01656084021060 7.62035329330710 C -2.08749817871755 -7.16830884573182 7.94464520982306 C -2.69452938108439 -8.41136023112385 7.90655660872759 C -4.03728303591485 -8.52882993626044 7.56738026801850 C -4.68562075665524 -9.86755494856448 7.45125681386829 Cl -4.76266841699087 -10.33150133644159 5.70505550214380 C -4.76621509875400 -7.37485293639608 7.29673401897898 C -4.15157107760576 -6.13330966741759 7.30582566053434 H -5.39705049882159 -2.54554559744830 0.86785090382296 H -4.76422061182909 -0.91770090424955 1.07054165472847 H -3.76305175454602 -2.15084375494424 0.31394955185306 H -4.72226476393857 -1.98786040892238 3.20735646028103 H -2.87004453578405 -0.47083615834135 2.63121374703535 H -2.46150923122198 -1.67259564641241 3.87436461014251 H -0.89535224239328 -3.43756111691645 3.44341515569568 H 1.05137534395305 -4.22129237795603 2.12694710115471 H 1.77859279081300 -3.14490358175807 -1.33247029697717 H 2.15682260301760 -4.35010488962395 -0.06457405623959 H 0.15790850418434 -1.34088044044620 -0.88557618800108 H -1.76441576540261 -0.55895188470214 0.41913655690223 H -8.77101528755465 -4.82756232973219 5.46774862745044 H -8.20427329379285 -6.43079030207090 5.00142815290592 H -7.45161616669083 -5.58457144543544 6.36170774409010 H -6.66723207974956 -3.79085391495494 4.85073984627082 H -6.65565681955800 -4.26986290672428 2.36624404137075 H -7.91347547219072 -5.49985631265537 2.64996424694171 H -10.19780794022614 -4.83717705373335 3.03203940018697 H -11.88261019723017 -3.05938476308359 3.11347034854336 H -11.15006765625962 0.52578126480959 2.67992405379542 H -12.44392755699633 -0.70532891418624 2.79463090705275 H -8.79192611847038 -0.11866096830573 3.11633173365854 H -7.09992428206094 -1.90170707591081 3.03578372750384 H 0.45994589270539 -3.92011349090227 6.86382511054850 H 0.46355048401669 -4.48044835455649 5.20007183743345 H 0.27388354689127 -5.63829803597626 6.52398907756199 H -1.65962720610971 -3.35301643195955 5.91484830621293 H -2.86575389214496 -3.89943389343888 7.75071486361289 H -1.34036308636387 -4.61001269436911 8.30277411464888 H -1.04915761413831 -7.09404249671741 8.23359760931188 H -2.12260246319509 -9.29588244602079 8.14507676754130 H -5.71609944886921 -9.86461015401661 7.80389670174321 H -4.11468976770826 -10.65094295088835 7.94686534386952 H -5.82331696916032 -7.45483835930269 7.09061975527830 H -4.74415755115922 -5.23621451969235 7.15095854403987 N -4.28100774941698 -3.22029003272774 5.41727655228227 N -4.48420887998910 -2.32146491558875 6.20888899360896 H -4.95494394969429 -1.46708000327833 5.89577244142514 Bond Distances (Angstroems) --------------------------- N1-C2=1.4542 N1-Mo8=1.9182 N1-C25=1.4553 C2-N1=1.4542 C2-C3=1.5267 C2-H20=1.0946 C2-H21=1.1012 C3-C2=1.5267 C3-N4=1.4704 C3-H22=1.0934 C3-H23=1.0975 N4-C3=1.4704 N4-C5=1.4710 N4-Mo8=2.1492 N4-C11=1.4690 C5-N4=1.4710 C5-C6=1.5304 C5-H18=1.0941 C5-H19=1.0967 C6-C5=1.5304 C6-N7=1.4518 C6-H16=1.0925 C6-H17=1.0988 N7-C6=1.4518 N7-Mo8=1.9191 N7-C36=1.4484 Mo8-N1=1.9182 Mo8-N4=2.1492 Mo8-N7=1.9191 Mo8-N9=1.9160 Mo8-N93=1.7684 N9-Mo8=1.9160 N9-C10=1.4481 N9-C47=1.4558 C10-N9=1.4481 C10-C11=1.5261 C10-H12=1.0960 C10-H13=1.1016 C11-N4=1.4690 C11-C10=1.5261 C11-H14=1.0956 C11-H15=1.0985 H12-C10=1.0960 H13-C10=1.1016 H14-C11=1.0956 H15-C11=1.0985 H16-C6=1.0925 H17-C6=1.0988 H18-C5=1.0941 H19-C5=1.0967 H20-C2=1.0946 H21-C2=1.1012 H22-C3=1.0934 H23-C3=1.0975 C24-C25=1.5309 C24-H57=1.0875 C24-H58=1.0871 C24-H59=1.0854 C25-N1=1.4553 C25-C24=1.5309 C25-C26=1.5563 C25-H60=1.1010 C26-C25=1.5563 C26-C27=1.4981 C26-H61=1.0907 C26-H62=1.0956 C27-C26=1.4981 C27-C28=1.3917 C27-C34=1.3908 C28-C27=1.3917 C28-C29=1.3821 C28-H63=1.0830 C29-C28=1.3821 C29-C30=1.3912 C29-H64=1.0803 C30-C29=1.3912 C30-C31=1.4920 C30-C33=1.3906 C31-C30=1.4920 C31-Cl32=1.8179 C31-H65=1.0885 C31-H66=1.0885 Cl32-C31=1.8179 C33-C30=1.3906 C33-C34=1.3831 C33-H67=1.0801 C34-C27=1.3908 C34-C33=1.3831 C34-H68=1.0799 C35-C36=1.5327 C35-H69=1.0868 C35-H70=1.0868 C35-H71=1.0877 C36-N7=1.4484 C36-C35=1.5327 C36-C37=1.5506 C36-H72=1.1001 C37-C36=1.5506 C37-C38=1.5003 C37-H73=1.0948 C37-H74=1.0902 C38-C37=1.5003 C38-C39=1.3891 C38-C45=1.3907 C39-C38=1.3891 C39-C40=1.3833 C39-H75=1.0802 C40-C39=1.3833 C40-C41=1.3899 C40-H76=1.0803 C41-C40=1.3899 C41-C42=1.4920 C41-C44=1.3912 C42-C41=1.4920 C42-Cl43=1.8143 C42-H77=1.0888 C42-H78=1.0886 Cl43-C42=1.8143 C44-C41=1.3912 C44-C45=1.3811 C44-H79=1.0802 C45-C38=1.3907 C45-C44=1.3811 C45-H80=1.0806 C46-C47=1.5319 C46-H81=1.0872 C46-H82=1.0876 C46-H83=1.0861 C47-N9=1.4558 C47-C46=1.5319 C47-C48=1.5685 C47-H84=1.1012 C48-C47=1.5685 C48-C49=1.4976 C48-H85=1.0916 C48-H86=1.0897 C49-C48=1.4976 C49-C50=1.3915 C49-C56=1.3947 C50-C49=1.3915 C50-C51=1.3839 C50-H87=1.0804 C51-C50=1.3839 C51-C52=1.3899 C51-H88=1.0800 C52-C51=1.3899 C52-C53=1.4920 C52-C55=1.3915 C53-C52=1.4920 C53-Cl54=1.8084 C53-H89=1.0892 C53-H90=1.0887 Cl54-C53=1.8084 C55-C52=1.3915 C55-C56=1.3854 C55-H91=1.0800 C56-C49=1.3947 C56-C55=1.3854 C56-H92=1.0862 H57-C24=1.0875 H58-C24=1.0871 H59-C24=1.0854 H60-C25=1.1010 H61-C26=1.0907 H62-C26=1.0956 H63-C28=1.0830 H64-C29=1.0803 H65-C31=1.0885 H66-C31=1.0885 H67-C33=1.0801 H68-C34=1.0799 H69-C35=1.0868 H70-C35=1.0868 H71-C35=1.0877 H72-C36=1.1001 H73-C37=1.0948 H74-C37=1.0902 H75-C39=1.0802 H76-C40=1.0803 H77-C42=1.0888 H78-C42=1.0886 H79-C44=1.0802 H80-C45=1.0806 H81-C46=1.0872 H82-C46=1.0876 H83-C46=1.0861 H84-C47=1.1012 H85-C48=1.0916 H86-C48=1.0897 H87-C50=1.0804 H88-C51=1.0800 H89-C53=1.0892 H90-C53=1.0887 H91-C55=1.0800 H92-C56=1.0862 N93-Mo8=1.7684 N93-N94=1.2148 N94-N93=1.2148 N94-H95=1.0245 H95-N94=1.0245 C H Rav=1.0896 sigma=0.0067 Rmin=1.0799 Rmax=1.1016 48 C C Rav=1.4490 sigma=0.0684 Rmin=1.3811 Rmax=1.5685 33 N H Rav=1.0245 sigma=0.0000 Rmin=1.0245 Rmax=1.0245 1 N C Rav=1.4582 sigma=0.0088 Rmin=1.4481 Rmax=1.4710 9 N N Rav=1.2148 sigma=0.0000 Rmin=1.2148 Rmax=1.2148 1 Cl C Rav=1.8136 sigma=0.0039 Rmin=1.8084 Rmax=1.8179 3 Mo N Rav=1.9342 sigma=0.1221 Rmin=1.7684 Rmax=2.1492 5 selected bond angles (degree) -------------------- Mo8-N1-C2=119.11 C25-N1-C2=114.77 C25-N1-Mo8=126.05 C3-C2-N1=109.05 H20-C2-N1=111.43 H20-C2-C3=108.54 H21-C2-N1=109.87 H21-C2-C3=110.47 H21-C2-H20=107.46 N4-C3-C2=108.80 H22-C3-C2=108.40 H22-C3-N4=108.69 H23-C3-C2=111.15 H23-C3-N4=111.24 H23-C3-H22=108.50 C5-N4-C3=110.92 Mo8-N4-C3=106.78 Mo8-N4-C5=110.96 C11-N4-C3=111.06 C11-N4-C5=109.68 C11-N4-Mo8=107.34 C6-C5-N4=107.28 H18-C5-N4=108.80 H18-C5-C6=108.62 H19-C5-N4=111.44 H19-C5-C6=111.85 H19-C5-H18=108.77 N7-C6-C5=106.52 H16-C6-C5=109.33 H16-C6-N7=112.35 H17-C6-C5=110.39 H17-C6-N7=110.72 H17-C6-H16=107.56 Mo8-N7-C6=119.04 C36-N7-C6=115.37 C36-N7-Mo8=124.01 N4-Mo8-N1= 80.76 N7-Mo8-N1=104.03 N7-Mo8-N4= 79.15 N9-Mo8-N1=113.03 N9-Mo8-N4= 78.76 N9-Mo8-N7=132.59 N93-Mo8-N1= 98.37 N93-Mo8-N4=179.01 N93-Mo8-N7=100.64 N93-Mo8-N9=102.04 C10-N9-Mo8=121.66 C47-N9-Mo8=122.78 C47-N9-C10=115.39 C11-C10-N9=107.92 H12-C10-N9=111.62 H12-C10-C11=108.72 H13-C10-N9=110.54 H13-C10-C11=110.80 H13-C10-H12=107.25 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=342.48 C3-C2-N1-C25=159.59 H20-C2-N1-Mo8=222.69 H20-C2-N1-C25= 39.80 H21-C2-N1-Mo8=103.70 H21-C2-N1-C25=280.81 N4-C3-C2-N1= 38.88 N4-C3-C2-H20=160.45 N4-C3-C2-H21=278.03 H22-C3-C2-N1=280.85 H22-C3-C2-H20= 42.42 H22-C3-C2-H21=160.00 H23-C3-C2-N1=161.70 H23-C3-C2-H20=283.27 H23-C3-C2-H21= 40.85 C5-N4-C3-C2= 79.98 C5-N4-C3-H22=197.82 C5-N4-C3-H23=317.21 Mo8-N4-C3-C2=318.96 Mo8-N4-C3-H22= 76.80 Mo8-N4-C3-H23=196.19 C11-N4-C3-C2=202.23 C11-N4-C3-H22=320.07 C11-N4-C3-H23= 79.46 C6-C5-N4-C3=208.64 C6-C5-N4-Mo8=327.15 C6-C5-N4-C11= 85.59 H18-C5-N4-C3=325.97 H18-C5-N4-Mo8= 84.49 H18-C5-N4-C11=202.92 H19-C5-N4-C3= 85.90 H19-C5-N4-Mo8=204.41 H19-C5-N4-C11=322.84 N7-C6-C5-N4= 43.75 N7-C6-C5-H18=286.30 N7-C6-C5-H19=166.24 H16-C6-C5-N4=165.37 H16-C6-C5-H18= 47.92 H16-C6-C5-H19=287.86 H17-C6-C5-N4=283.49 H17-C6-C5-H18=166.04 H17-C6-C5-H19= 45.98 Mo8-N7-C6-C5=321.74 Mo8-N7-C6-H16=202.06 Mo8-N7-C6-H17= 81.78 C36-N7-C6-C5=127.97 C36-N7-C6-H16= 8.29 C36-N7-C6-H17=248.01 N4-Mo8-N1-C2=355.74 N4-Mo8-N1-C25=178.99 N7-Mo8-N1-C2=279.46 N7-Mo8-N1-C25=102.71 N9-Mo8-N1-C2= 69.26 N9-Mo8-N1-C25=252.51 N93-Mo8-N1-C2=176.22 N93-Mo8-N1-C25=359.46 N1-Mo8-N4-C3= 25.66 N1-Mo8-N4-C5=264.67 N1-Mo8-N4-C11=144.83 N7-Mo8-N4-C3=131.99 N7-Mo8-N4-C5= 11.00 N7-Mo8-N4-C11=251.16 N9-Mo8-N4-C3=269.78 N9-Mo8-N4-C5=148.79 N9-Mo8-N4-C11= 28.95 N93-Mo8-N4-C3= 53.86 N93-Mo8-N4-C5=292.87 N93-Mo8-N4-C11=173.03 N1-Mo8-N7-C6= 93.56 N1-Mo8-N7-C36=288.60 N4-Mo8-N7-C6= 16.06 N4-Mo8-N7-C36=211.10 N9-Mo8-N7-C6=312.53 N9-Mo8-N7-C36=147.57 N93-Mo8-N7-C6=195.07 N93-Mo8-N7-C36= 30.11 C10-N9-Mo8-N1=275.17 C10-N9-Mo8-N4=349.96 C10-N9-Mo8-N7= 53.64 C10-N9-Mo8-N93=170.55 C47-N9-Mo8-N1=100.24 C47-N9-Mo8-N4=175.03 C47-N9-Mo8-N7=238.72 C47-N9-Mo8-N93=355.63 C11-C10-N9-Mo8=349.39 C11-C10-N9-C47=164.66 H12-C10-N9-Mo8=229.97 H12-C10-N9-C47= 45.25 H13-C10-N9-Mo8=110.70 H13-C10-N9-C47=285.97 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 257 : : # atomic orbitals 253 : : # shells 145 : : # electrons 249 : : 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 -137.0650323 -0.137065E+03 0.271E-04 2.15 0.0 T 2 -137.0650323 0.723475E-09 0.519E-04 2.15 19.8 T 3 -137.0650323 -0.176763E-08 0.163E-04 2.15 62.9 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0720425 -29.1718 ... ... ... ... 119 2.0000 -0.4160316 -11.3208 120 2.0000 -0.4127649 -11.2319 121 2.0000 -0.4045356 -11.0080 122 2.0000 -0.3910597 -10.6413 123 2.0000 -0.3820126 -10.3951 124 1.9999 -0.3755265 -10.2186 125 1.0001 -0.3582709 -9.7490 (HOMO) 126 -0.2791098 -7.5950 (LUMO) 127 -0.2592775 -7.0553 128 -0.2551890 -6.9440 129 -0.2516667 -6.8482 130 -0.2499145 -6.8005 ... ... ... 253 1.6718660 45.4938 ------------------------------------------------------------- HL-Gap 0.0791611 Eh 2.1541 eV Fermi-level -0.3427942 Eh -9.3279 eV SCC (total) 0 d, 0 h, 0 min, 0.112 sec SCC setup ... 0 min, 0.003 sec ( 2.260%) Dispersion ... 0 min, 0.002 sec ( 1.741%) classical contributions ... 0 min, 0.000 sec ( 0.235%) integral evaluation ... 0 min, 0.013 sec ( 11.399%) iterations ... 0 min, 0.036 sec ( 32.413%) molecular gradient ... 0 min, 0.057 sec ( 50.731%) printout ... 0 min, 0.001 sec ( 1.189%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -135.216055996241 Eh :: :: total w/o Gsasa/hb -135.175008231334 Eh :: :: gradient norm 0.000313707396 Eh/a0 :: :: HOMO-LUMO gap 2.154083823641 eV :: ::.................................................:: :: SCC energy -137.065032274111 Eh :: :: -> isotropic ES 0.130609828833 Eh :: :: -> anisotropic ES -0.002687272983 Eh :: :: -> anisotropic XC 0.080232409690 Eh :: :: -> dispersion -0.139499812853 Eh :: :: -> Gsolv -0.093285779740 Eh :: :: -> Gelec -0.052238014833 Eh :: :: -> Gsasa -0.045571644779 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.842348666766 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00031 estimated CPU time 34.28 min estimated wall time 4.29 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 9.17 12.03 15.19 18.29 19.80 25.63 eigval : 27.74 31.56 36.88 40.20 43.49 44.36 eigval : 49.00 59.19 63.78 66.96 78.60 81.55 eigval : 90.18 96.44 106.87 108.88 111.77 119.85 eigval : 128.93 138.05 157.68 172.58 184.78 188.95 eigval : 196.67 204.87 211.14 214.04 220.04 225.58 eigval : 259.38 261.92 263.92 271.79 275.51 277.44 eigval : 286.95 291.86 294.32 303.57 316.65 321.74 eigval : 342.88 358.46 363.92 366.08 373.95 377.09 eigval : 379.43 381.37 385.85 387.55 392.04 402.75 eigval : 413.52 416.81 424.77 432.70 435.96 448.80 eigval : 460.10 465.97 479.65 486.19 503.06 530.87 eigval : 544.31 549.01 563.48 589.88 595.18 609.75 eigval : 611.07 611.51 638.86 643.17 644.14 650.06 eigval : 662.24 669.51 681.67 712.86 713.75 715.76 eigval : 764.60 777.82 785.17 798.65 808.16 817.52 eigval : 827.84 844.34 845.51 857.89 864.70 869.34 eigval : 874.35 875.94 877.95 881.38 886.28 892.36 eigval : 896.33 897.44 897.79 907.22 911.10 914.22 eigval : 915.27 917.70 919.19 930.11 931.14 932.70 eigval : 933.99 973.39 977.18 982.74 990.60 991.90 eigval : 1017.17 1019.43 1020.97 1033.96 1036.10 1039.39 eigval : 1053.46 1059.79 1064.10 1071.21 1075.58 1076.91 eigval : 1089.29 1091.75 1094.79 1097.07 1099.80 1104.00 eigval : 1105.32 1106.59 1120.65 1125.90 1140.76 1145.14 eigval : 1145.90 1151.37 1157.22 1160.60 1187.66 1188.96 eigval : 1192.04 1195.32 1196.62 1197.28 1201.30 1201.62 eigval : 1203.98 1208.75 1210.09 1214.82 1216.93 1217.59 eigval : 1218.06 1229.00 1232.98 1240.78 1247.01 1248.35 eigval : 1257.56 1264.97 1268.17 1272.06 1280.79 1282.11 eigval : 1284.65 1296.93 1300.43 1301.22 1311.75 1312.82 eigval : 1322.77 1324.89 1325.79 1326.53 1328.82 1330.34 eigval : 1331.58 1332.32 1341.68 1348.95 1398.19 1405.90 eigval : 1406.26 1410.16 1417.45 1418.16 1425.17 1426.63 eigval : 1426.77 1448.60 1455.85 1456.15 1460.11 1461.45 eigval : 1463.87 1475.37 1476.12 1479.18 1485.24 1487.66 eigval : 1489.49 1490.41 1492.38 1493.19 1493.75 1500.95 eigval : 1505.15 1572.89 1578.48 1582.07 1594.84 1601.61 eigval : 1605.03 1716.03 2844.98 2845.87 2848.29 2849.42 eigval : 2872.26 2885.48 2904.65 2915.64 2923.02 2926.04 eigval : 2932.03 2941.00 2944.88 2949.74 2960.29 2967.65 eigval : 2971.05 2980.40 2988.61 2988.67 2990.53 2990.79 eigval : 2994.56 2995.03 2995.06 2999.55 3002.49 3003.63 eigval : 3031.96 3032.43 3033.60 3040.11 3042.82 3043.19 eigval : 3046.85 3049.32 3052.65 3060.08 3070.83 3075.35 eigval : 3077.94 3078.53 3079.98 3083.73 3084.88 3087.80 eigval : 3089.43 3091.61 3150.24 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0720421 -29.1718 ... ... ... ... 113 2.0000 -0.4245793 -11.5534 114 2.0000 -0.4242752 -11.5451 115 2.0000 -0.4231093 -11.5134 116 2.0000 -0.4226207 -11.5001 117 2.0000 -0.4206933 -11.4476 118 2.0000 -0.4200740 -11.4308 119 2.0000 -0.4160313 -11.3208 120 2.0000 -0.4127649 -11.2319 121 2.0000 -0.4045355 -11.0080 122 2.0000 -0.3910596 -10.6413 123 2.0000 -0.3820127 -10.3951 124 1.9999 -0.3755264 -10.2186 125 1.0001 -0.3582710 -9.7491 (HOMO) 126 -0.2791098 -7.5950 (LUMO) 127 -0.2592762 -7.0553 128 -0.2551890 -6.9440 129 -0.2516657 -6.8482 130 -0.2499144 -6.8005 131 -0.2476278 -6.7383 132 -0.2413707 -6.5680 133 -0.2382918 -6.4842 134 -0.2229758 -6.0675 135 -0.1822303 -4.9587 136 -0.1728693 -4.7040 ... ... ... 253 1.6718659 45.4938 ------------------------------------------------------------- HL-Gap 0.0791612 Eh 2.1541 eV Fermi-level -0.3427943 Eh -9.3279 eV # Z covCN q C6AA α(0) 1 7 N 2.675 -0.243 26.348 7.624 2 6 C 3.876 0.006 20.435 6.427 3 6 C 3.879 -0.015 20.798 6.484 4 7 N 3.559 -0.112 23.437 7.190 5 6 C 3.836 -0.010 20.737 6.479 6 6 C 3.879 0.004 20.459 6.431 7 7 N 2.680 -0.242 26.304 7.617 8 42 Mo 5.254 0.457 366.780 39.390 9 7 N 2.677 -0.249 26.475 7.642 10 6 C 3.852 0.010 20.373 6.420 11 6 C 3.877 -0.010 20.715 6.471 12 1 H 0.924 0.068 2.110 2.272 13 1 H 0.923 0.059 2.208 2.324 14 1 H 0.924 0.085 1.928 2.172 15 1 H 0.923 0.068 2.113 2.273 16 1 H 0.924 0.067 2.116 2.275 17 1 H 0.923 0.068 2.105 2.269 18 1 H 0.924 0.083 1.944 2.181 19 1 H 0.924 0.068 2.105 2.269 20 1 H 0.924 0.068 2.108 2.271 21 1 H 0.923 0.059 2.210 2.325 22 1 H 0.924 0.086 1.922 2.168 23 1 H 0.924 0.069 2.092 2.262 24 6 C 3.752 -0.120 22.850 6.817 25 6 C 3.855 0.059 19.557 6.290 26 6 C 3.807 -0.075 21.934 6.667 27 6 C 2.968 0.021 27.546 8.609 28 6 C 2.923 -0.038 28.955 8.824 29 6 C 2.922 -0.035 28.879 8.813 30 6 C 2.999 0.009 27.793 8.648 31 6 C 3.718 0.024 20.292 6.435 32 17 Cl 0.916 -0.245 106.919 15.819 33 6 C 2.922 -0.032 28.810 8.802 34 6 C 2.922 -0.038 28.935 8.821 35 6 C 3.752 -0.115 22.768 6.804 36 6 C 3.876 0.059 19.544 6.286 37 6 C 3.808 -0.075 21.919 6.665 38 6 C 2.969 0.014 27.687 8.631 39 6 C 2.923 -0.037 28.933 8.821 40 6 C 2.922 -0.033 28.820 8.804 41 6 C 3.001 0.009 27.802 8.649 42 6 C 3.719 0.026 20.252 6.428 43 17 Cl 0.918 -0.242 106.800 15.810 44 6 C 2.922 -0.033 28.824 8.804 45 6 C 2.924 -0.041 29.013 8.833 46 6 C 3.752 -0.119 22.835 6.815 47 6 C 3.881 0.059 19.550 6.286 48 6 C 3.806 -0.084 22.091 6.691 49 6 C 2.967 0.030 27.323 8.574 50 6 C 2.922 -0.034 28.852 8.809 51 6 C 2.921 -0.034 28.836 8.806 52 6 C 3.007 0.010 27.789 8.647 53 6 C 3.719 0.027 20.233 6.425 54 17 Cl 0.925 -0.230 106.433 15.783 55 6 C 2.922 -0.031 28.776 8.797 56 6 C 2.928 -0.031 28.783 8.798 57 1 H 0.925 0.054 2.273 2.358 58 1 H 0.925 0.054 2.268 2.355 59 1 H 0.925 0.057 2.232 2.336 60 1 H 0.923 0.048 2.351 2.398 61 1 H 0.924 0.061 2.187 2.312 62 1 H 0.924 0.056 2.243 2.342 63 1 H 0.925 0.059 2.207 2.323 64 1 H 0.926 0.043 2.408 2.427 65 1 H 0.925 0.075 2.029 2.227 66 1 H 0.925 0.079 1.991 2.207 67 1 H 0.926 0.041 2.435 2.440 68 1 H 0.926 0.048 2.344 2.394 69 1 H 0.925 0.054 2.276 2.359 70 1 H 0.925 0.054 2.268 2.355 71 1 H 0.925 0.053 2.283 2.363 72 1 H 0.923 0.054 2.267 2.355 73 1 H 0.924 0.065 2.145 2.290 74 1 H 0.924 0.058 2.224 2.332 75 1 H 0.926 0.046 2.364 2.404 76 1 H 0.926 0.040 2.445 2.445 77 1 H 0.925 0.075 2.034 2.230 78 1 H 0.925 0.072 2.060 2.245 79 1 H 0.926 0.043 2.413 2.429 80 1 H 0.926 0.046 2.371 2.408 81 1 H 0.925 0.054 2.270 2.356 82 1 H 0.925 0.053 2.282 2.362 83 1 H 0.925 0.057 2.240 2.340 84 1 H 0.923 0.059 2.208 2.324 85 1 H 0.924 0.068 2.109 2.271 86 1 H 0.925 0.070 2.083 2.257 87 1 H 0.926 0.053 2.288 2.366 88 1 H 0.926 0.047 2.356 2.400 89 1 H 0.925 0.074 2.038 2.232 90 1 H 0.925 0.069 2.091 2.261 91 1 H 0.926 0.055 2.261 2.352 92 1 H 0.925 0.075 2.031 2.229 93 7 N 1.837 -0.136 24.729 7.369 94 7 N 1.893 -0.165 25.375 7.468 95 1 H 0.859 0.164 1.312 1.794 Mol. C6AA /au·bohr⁶ : 109068.026816 Mol. C8AA /au·bohr⁸ : 3072020.934518 Mol. α(0) /au : 519.461314 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 3.370 -- 8 Mo 1.123 2 C 0.994 25 C 0.989 2 6 C 3.983 -- 1 N 0.994 3 C 0.989 20 H 0.952 21 H 0.944 3 6 C 3.966 -- 2 C 0.989 4 N 0.964 23 H 0.964 22 H 0.943 4 7 N 3.465 -- 11 C 0.967 5 C 0.966 3 C 0.964 8 Mo 0.416 5 6 C 3.958 -- 6 C 0.978 4 N 0.966 19 H 0.964 18 H 0.950 6 6 C 3.981 -- 7 N 0.999 5 C 0.978 16 H 0.957 17 H 0.936 7 7 N 3.301 -- 8 Mo 1.074 6 C 0.999 36 C 0.994 8 42 Mo 6.944 -- 93 N 1.580 1 N 1.123 7 N 1.074 9 N 1.072 4 N 0.416 94 N 0.379 9 7 N 3.288 -- 8 Mo 1.072 10 C 1.003 47 C 0.991 10 6 C 3.981 -- 9 N 1.003 11 C 0.987 12 H 0.944 13 H 0.942 11 6 C 3.968 -- 10 C 0.987 4 N 0.967 15 H 0.963 14 H 0.942 12 1 H 0.988 -- 10 C 0.944 13 1 H 0.990 -- 10 C 0.942 14 1 H 0.992 -- 11 C 0.942 15 1 H 0.994 -- 11 C 0.963 16 1 H 0.995 -- 6 C 0.957 17 1 H 0.991 -- 6 C 0.936 18 1 H 0.992 -- 5 C 0.950 19 1 H 0.994 -- 5 C 0.964 20 1 H 0.994 -- 2 C 0.952 21 1 H 0.994 -- 2 C 0.944 22 1 H 0.992 -- 3 C 0.943 23 1 H 0.994 -- 3 C 0.964 24 6 C 3.990 -- 25 C 0.999 58 H 0.983 59 H 0.979 57 H 0.979 25 6 C 3.978 -- 24 C 0.999 1 N 0.989 26 C 0.944 60 H 0.927 26 6 C 3.991 -- 27 C 1.020 61 H 0.968 62 H 0.947 25 C 0.944 27 6 C 3.989 -- 34 C 1.404 28 C 1.395 26 C 1.020 30 C 0.104 28 6 C 3.989 -- 29 C 1.456 27 C 1.395 63 H 0.939 33 C 0.106 29 6 C 3.991 -- 28 C 1.456 30 C 1.399 64 H 0.968 34 C 0.106 30 6 C 3.982 -- 33 C 1.405 29 C 1.399 31 C 1.027 27 C 0.104 31 6 C 3.918 -- 30 C 1.027 65 H 0.975 66 H 0.975 32 Cl 0.906 32 17 Cl 0.971 -- 31 C 0.906 33 6 C 3.991 -- 34 C 1.451 30 C 1.405 67 H 0.968 28 C 0.106 34 6 C 3.987 -- 33 C 1.451 27 C 1.404 68 H 0.967 29 C 0.106 35 6 C 3.979 -- 36 C 0.987 69 H 0.981 70 H 0.980 71 H 0.979 36 6 C 3.971 -- 7 N 0.994 35 C 0.987 37 C 0.949 72 H 0.920 37 6 C 3.989 -- 38 C 1.015 74 H 0.969 36 C 0.949 73 H 0.947 38 6 C 3.988 -- 39 C 1.410 45 C 1.401 37 C 1.015 41 C 0.104 39 6 C 3.988 -- 40 C 1.447 38 C 1.410 75 H 0.968 44 C 0.107 40 6 C 3.991 -- 39 C 1.447 41 C 1.408 76 H 0.968 45 C 0.107 41 6 C 3.983 -- 40 C 1.408 44 C 1.399 42 C 1.027 38 C 0.104 42 6 C 3.921 -- 41 C 1.027 78 H 0.976 77 H 0.975 43 Cl 0.908 43 17 Cl 0.973 -- 42 C 0.908 44 6 C 3.991 -- 45 C 1.458 41 C 1.399 79 H 0.968 39 C 0.107 45 6 C 3.990 -- 44 C 1.458 38 C 1.401 80 H 0.961 40 C 0.107 46 6 C 3.990 -- 47 C 1.001 81 H 0.983 83 H 0.979 82 H 0.978 47 6 C 3.969 -- 46 C 1.001 9 N 0.991 48 C 0.930 84 H 0.922 48 6 C 3.979 -- 49 C 1.018 86 H 0.966 85 H 0.959 47 C 0.930 49 6 C 3.987 -- 50 C 1.402 56 C 1.378 48 C 1.018 52 C 0.104 50 6 C 3.988 -- 51 C 1.446 49 C 1.402 87 H 0.966 55 C 0.107 51 6 C 3.988 -- 50 C 1.446 52 C 1.405 88 H 0.968 56 C 0.103 52 6 C 3.984 -- 51 C 1.405 55 C 1.399 53 C 1.027 49 C 0.104 53 6 C 3.925 -- 52 C 1.027 90 H 0.977 89 H 0.973 54 Cl 0.912 54 17 Cl 0.982 -- 53 C 0.912 55 6 C 3.989 -- 56 C 1.435 52 C 1.399 91 H 0.961 50 C 0.107 56 6 C 3.990 -- 55 C 1.435 49 C 1.378 92 H 0.912 51 C 0.103 57 1 H 0.997 -- 24 C 0.979 58 1 H 0.997 -- 24 C 0.983 59 1 H 0.996 -- 24 C 0.979 60 1 H 0.995 -- 25 C 0.927 61 1 H 0.995 -- 26 C 0.968 62 1 H 0.996 -- 26 C 0.947 63 1 H 0.995 -- 28 C 0.939 64 1 H 0.998 -- 29 C 0.968 65 1 H 0.994 -- 31 C 0.975 66 1 H 0.993 -- 31 C 0.975 67 1 H 0.998 -- 33 C 0.968 68 1 H 0.997 -- 34 C 0.967 69 1 H 0.996 -- 35 C 0.981 70 1 H 0.996 -- 35 C 0.980 71 1 H 0.997 -- 35 C 0.979 72 1 H 0.996 -- 36 C 0.920 73 1 H 0.995 -- 37 C 0.947 74 1 H 0.996 -- 37 C 0.969 75 1 H 0.997 -- 39 C 0.968 76 1 H 0.998 -- 40 C 0.968 77 1 H 0.994 -- 42 C 0.975 78 1 H 0.994 -- 42 C 0.976 79 1 H 0.998 -- 44 C 0.968 80 1 H 0.997 -- 45 C 0.961 81 1 H 0.997 -- 46 C 0.983 82 1 H 0.996 -- 46 C 0.978 83 1 H 0.995 -- 46 C 0.979 84 1 H 0.990 -- 47 C 0.922 85 1 H 0.995 -- 48 C 0.959 86 1 H 0.993 -- 48 C 0.966 87 1 H 0.997 -- 50 C 0.966 88 1 H 0.997 -- 51 C 0.968 89 1 H 0.994 -- 53 C 0.973 90 1 H 0.995 -- 53 C 0.977 91 1 H 0.996 -- 55 C 0.961 92 1 H 0.993 -- 56 C 0.912 93 7 N 3.386 -- 94 N 1.663 8 Mo 1.580 94 7 N 2.989 -- 93 N 1.663 95 H 0.886 8 Mo 0.379 95 1 H 0.969 -- 94 N 0.886 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -7.348 -10.854 7.009 full: -7.298 -11.193 6.762 38.064 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -55.332 114.617 60.207 -44.861 -135.551 -4.875 q+dip: -46.275 115.219 77.502 -49.779 -143.079 -31.227 full: -48.679 117.171 74.576 -49.659 -140.353 -25.897 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 768.1344097 center of mass at/Å : -4.1679414 -4.4151898 3.9832405 moments of inertia/u·Å² : 0.8304793E+04 0.1205596E+05 0.1738913E+05 rotational constants/cm⁻¹ : 0.2029868E-02 0.1398282E-02 0.9694352E-03 * 89 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4541503 2 6 C 3 6 C 1.5266825 3 6 C 4 7 N 1.4703758 4 7 N 5 6 C 1.4710333 5 6 C 6 6 C 1.5303684 6 6 C 7 7 N 1.4517601 1 7 N 8 42 Mo 1.9181695 7 7 N 8 42 Mo 1.9190998 (max) 8 42 Mo 9 7 N 1.9159599 9 7 N 10 6 C 1.4480859 4 7 N 11 6 C 1.4689892 10 6 C 11 6 C 1.5261071 10 6 C 12 1 H 1.0959538 10 6 C 13 1 H 1.1016129 11 6 C 14 1 H 1.0956416 11 6 C 15 1 H 1.0985334 6 6 C 16 1 H 1.0925462 6 6 C 17 1 H 1.0987551 5 6 C 18 1 H 1.0941076 5 6 C 19 1 H 1.0967201 2 6 C 20 1 H 1.0945716 2 6 C 21 1 H 1.1011592 3 6 C 22 1 H 1.0934032 3 6 C 23 1 H 1.0974803 1 7 N 25 6 C 1.4552665 24 6 C 25 6 C 1.5309259 27 6 C 28 6 C 1.3916605 28 6 C 29 6 C 1.3821402 29 6 C 30 6 C 1.3912156 31 6 C 32 17 Cl 1.8179457 30 6 C 33 6 C 1.3906245 27 6 C 34 6 C 1.3907955 33 6 C 34 6 C 1.3830540 7 7 N 36 6 C 1.4483843 35 6 C 36 6 C 1.5327223 38 6 C 39 6 C 1.3891365 39 6 C 40 6 C 1.3832895 40 6 C 41 6 C 1.3898832 42 6 C 43 17 Cl 1.8142939 41 6 C 44 6 C 1.3912174 38 6 C 45 6 C 1.3906817 44 6 C 45 6 C 1.3810567 9 7 N 47 6 C 1.4557916 46 6 C 47 6 C 1.5318868 49 6 C 50 6 C 1.3914852 50 6 C 51 6 C 1.3838767 51 6 C 52 6 C 1.3899020 53 6 C 54 17 Cl 1.8084253 52 6 C 55 6 C 1.3914937 49 6 C 56 6 C 1.3947147 55 6 C 56 6 C 1.3853880 24 6 C 57 1 H 1.0875042 24 6 C 58 1 H 1.0871432 24 6 C 59 1 H 1.0854326 25 6 C 60 1 H 1.1010335 26 6 C 61 1 H 1.0906983 26 6 C 62 1 H 1.0955963 28 6 C 63 1 H 1.0829609 29 6 C 64 1 H 1.0802851 31 6 C 65 1 H 1.0885165 31 6 C 66 1 H 1.0884505 33 6 C 67 1 H 1.0800950 34 6 C 68 1 H 1.0799102 (min) 35 6 C 69 1 H 1.0868459 35 6 C 70 1 H 1.0868009 35 6 C 71 1 H 1.0877443 36 6 C 72 1 H 1.1001170 37 6 C 73 1 H 1.0948461 37 6 C 74 1 H 1.0902298 39 6 C 75 1 H 1.0802473 40 6 C 76 1 H 1.0802501 42 6 C 77 1 H 1.0888085 42 6 C 78 1 H 1.0886278 44 6 C 79 1 H 1.0801976 45 6 C 80 1 H 1.0805928 46 6 C 81 1 H 1.0872254 46 6 C 82 1 H 1.0875798 46 6 C 83 1 H 1.0860916 47 6 C 84 1 H 1.1012494 48 6 C 85 1 H 1.0915622 48 6 C 86 1 H 1.0897184 50 6 C 87 1 H 1.0803519 51 6 C 88 1 H 1.0799871 53 6 C 89 1 H 1.0891511 53 6 C 90 1 H 1.0887089 55 6 C 91 1 H 1.0799747 56 6 C 92 1 H 1.0862424 8 42 Mo 93 7 N 1.7683927 93 7 N 94 7 N 1.2148365 * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 48 1.0896096 1.1016129 1.0799102 6 C 6 C 24 1.4237629 1.5327223 1.3810567 6 C 7 N 9 1.4582041 1.4710333 1.4480859 7 N 7 N 1 1.2148365 1.2148365 1.2148365 6 C 17 Cl 3 1.8135550 1.8179457 1.8084253 7 N 42 Mo 4 1.8804055 1.9190998 1.7683927 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 9.17 12.03 15.19 18.29 19.80 25.63 eigval : 27.74 31.56 36.88 40.20 43.49 44.36 eigval : 49.00 59.19 63.78 66.96 78.60 81.55 eigval : 90.18 96.44 106.87 108.88 111.77 119.85 eigval : 128.93 138.05 157.68 172.58 184.78 188.95 eigval : 196.67 204.87 211.14 214.04 220.04 225.58 eigval : 259.38 261.92 263.92 271.79 275.51 277.44 eigval : 286.95 291.86 294.32 303.57 316.65 321.74 eigval : 342.88 358.46 363.92 366.08 373.95 377.09 eigval : 379.43 381.37 385.85 387.55 392.04 402.75 eigval : 413.52 416.81 424.77 432.70 435.96 448.80 eigval : 460.10 465.97 479.65 486.19 503.06 530.87 eigval : 544.31 549.01 563.48 589.88 595.18 609.75 eigval : 611.07 611.51 638.86 643.17 644.14 650.06 eigval : 662.24 669.51 681.67 712.86 713.75 715.76 eigval : 764.60 777.82 785.17 798.65 808.16 817.52 eigval : 827.84 844.34 845.51 857.89 864.70 869.34 eigval : 874.35 875.94 877.95 881.38 886.28 892.36 eigval : 896.33 897.44 897.79 907.22 911.10 914.22 eigval : 915.27 917.70 919.19 930.11 931.14 932.70 eigval : 933.99 973.39 977.18 982.74 990.60 991.90 eigval : 1017.17 1019.43 1020.97 1033.96 1036.10 1039.39 eigval : 1053.46 1059.79 1064.10 1071.21 1075.58 1076.91 eigval : 1089.29 1091.75 1094.79 1097.07 1099.80 1104.00 eigval : 1105.32 1106.59 1120.65 1125.90 1140.76 1145.14 eigval : 1145.90 1151.37 1157.22 1160.60 1187.66 1188.96 eigval : 1192.04 1195.32 1196.62 1197.28 1201.30 1201.62 eigval : 1203.98 1208.75 1210.09 1214.82 1216.93 1217.59 eigval : 1218.06 1229.00 1232.98 1240.78 1247.01 1248.35 eigval : 1257.56 1264.97 1268.17 1272.06 1280.79 1282.11 eigval : 1284.65 1296.93 1300.43 1301.22 1311.75 1312.82 eigval : 1322.77 1324.89 1325.79 1326.53 1328.82 1330.34 eigval : 1331.58 1332.32 1341.68 1348.95 1398.19 1405.90 eigval : 1406.26 1410.16 1417.45 1418.16 1425.17 1426.63 eigval : 1426.77 1448.60 1455.85 1456.15 1460.11 1461.45 eigval : 1463.87 1475.37 1476.12 1479.18 1485.24 1487.66 eigval : 1489.49 1490.41 1492.38 1493.19 1493.75 1500.95 eigval : 1505.15 1572.89 1578.48 1582.07 1594.84 1601.61 eigval : 1605.03 1716.03 2844.98 2845.87 2848.29 2849.42 eigval : 2872.26 2885.48 2904.65 2915.64 2923.02 2926.04 eigval : 2932.03 2941.00 2944.88 2949.74 2960.29 2967.65 eigval : 2971.05 2980.40 2988.61 2988.67 2990.53 2990.79 eigval : 2994.56 2995.03 2995.06 2999.55 3002.49 3003.63 eigval : 3031.96 3032.43 3033.60 3040.11 3042.82 3043.19 eigval : 3046.85 3049.32 3052.65 3060.08 3070.83 3075.35 eigval : 3077.94 3078.53 3079.98 3083.73 3084.88 3087.80 eigval : 3089.43 3091.61 3150.24 reduced masses (amu) 1: 20.68 2: 24.86 3: 21.04 4: 22.89 5: 23.47 6: 21.81 7: 28.19 8: 29.37 9: 27.75 10: 22.59 11: 21.42 12: 19.65 13: 16.02 14: 17.12 15: 22.47 16: 19.02 17: 15.71 18: 13.21 19: 21.64 20: 13.89 21: 13.02 22: 12.18 23: 18.30 24: 18.79 25: 15.63 26: 13.28 27: 17.00 28: 17.19 29: 11.54 30: 16.55 31: 16.12 32: 13.51 33: 18.83 34: 18.10 35: 17.06 36: 17.63 37: 19.64 38: 6.83 39: 15.97 40: 18.27 41: 17.77 42: 24.20 43: 6.67 44: 9.02 45: 7.98 46: 7.52 47: 10.79 48: 9.03 49: 6.53 50: 7.76 51: 12.42 52: 8.61 53: 15.12 54: 12.52 55: 14.22 56: 10.66 57: 12.55 58: 10.97 59: 12.60 60: 8.99 61: 9.95 62: 10.35 63: 9.96 64: 9.33 65: 9.77 66: 8.93 67: 10.87 68: 18.93 69: 8.77 70: 10.81 71: 14.44 72: 13.64 73: 10.99 74: 20.34 75: 12.65 76: 11.82 77: 12.86 78: 10.75 79: 10.91 80: 12.54 81: 10.12 82: 10.44 83: 10.26 84: 11.16 85: 11.17 86: 11.13 87: 23.87 88: 17.71 89: 17.47 90: 10.89 91: 13.48 92: 12.67 93: 13.12 94: 12.54 95: 11.30 96: 12.44 97: 9.88 98: 10.13 99: 10.03 100: 6.45 101: 6.24 102: 5.81 103: 6.36 104: 7.97 105: 7.87 106: 7.86 107: 4.78 108: 6.45 109: 3.46 110: 3.51 111: 9.51 112: 8.42 113: 8.74 114: 8.18 115: 5.38 116: 5.63 117: 5.54 118: 5.11 119: 5.21 120: 3.84 121: 4.50 122: 3.94 123: 3.08 124: 4.08 125: 8.37 126: 4.08 127: 3.62 128: 7.59 129: 8.06 130: 8.42 131: 7.34 132: 7.96 133: 8.59 134: 8.64 135: 8.65 136: 7.03 137: 7.40 138: 7.03 139: 7.71 140: 6.04 141: 6.59 142: 4.94 143: 7.83 144: 6.10 145: 6.93 146: 7.23 147: 7.20 148: 7.83 149: 5.69 150: 2.22 151: 2.13 152: 3.13 153: 6.59 154: 6.85 155: 2.65 156: 3.13 157: 2.74 158: 8.59 159: 10.01 160: 9.82 161: 4.39 162: 2.87 163: 3.10 164: 4.11 165: 2.11 166: 3.05 167: 4.83 168: 4.83 169: 4.45 170: 4.72 171: 4.44 172: 4.61 173: 5.00 174: 4.22 175: 4.59 176: 5.48 177: 5.27 178: 3.50 179: 7.80 180: 8.21 181: 8.30 182: 6.40 183: 4.28 184: 5.99 185: 3.56 186: 3.42 187: 3.26 188: 4.22 189: 3.96 190: 3.87 191: 4.05 192: 4.66 193: 4.37 194: 10.35 195: 5.74 196: 8.50 197: 6.14 198: 8.62 199: 5.06 200: 5.13 201: 4.00 202: 4.01 203: 3.10 204: 3.87 205: 3.28 206: 8.56 207: 9.15 208: 9.49 209: 2.33 210: 2.26 211: 2.29 212: 1.92 213: 2.05 214: 2.19 215: 2.07 216: 1.94 217: 1.93 218: 1.90 219: 1.85 220: 1.92 221: 3.16 222: 7.75 223: 1.81 224: 3.71 225: 5.61 226: 3.41 227: 9.50 228: 1.72 229: 1.64 230: 11.54 231: 11.56 232: 11.56 233: 11.52 234: 11.52 235: 11.53 236: 13.92 237: 1.77 238: 1.77 239: 1.75 240: 1.77 241: 1.74 242: 1.77 243: 1.76 244: 1.75 245: 1.75 246: 1.63 247: 1.75 248: 1.73 249: 1.66 250: 1.70 251: 1.70 252: 1.70 253: 1.71 254: 1.79 255: 1.47 256: 1.50 257: 1.60 258: 1.73 259: 1.75 260: 2.05 261: 2.01 262: 1.92 263: 1.72 264: 1.81 265: 1.87 266: 1.86 267: 1.81 268: 1.89 269: 1.68 270: 1.77 271: 1.45 272: 1.81 273: 1.51 274: 1.62 275: 1.78 276: 1.78 277: 1.79 278: 1.84 279: 1.80 280: 1.87 281: 1.84 282: 1.88 283: 1.88 284: 1.88 285: 1.78 IR intensities (km·mol⁻¹) 1: 0.22 2: 1.15 3: 0.77 4: 0.87 5: 1.44 6: 0.86 7: 0.65 8: 1.16 9: 0.54 10: 0.24 11: 1.88 12: 2.48 13: 0.37 14: 3.27 15: 2.23 16: 0.91 17: 1.14 18: 0.29 19: 1.60 20: 0.28 21: 0.27 22: 0.77 23: 1.55 24: 1.26 25: 0.74 26: 0.59 27: 2.10 28: 1.14 29: 0.88 30: 0.78 31: 2.53 32: 9.37 33: 1.58 34: 3.79 35: 2.19 36: 0.95 37: 1.43 38: 0.61 39: 0.85 40: 0.26 41: 1.04 42: 3.02 43: 1.45 44: 19.14 45: 6.84 46: 4.68 47: 2.08 48: 0.51 49: 10.88 50: 5.82 51: 2.74 52: 4.69 53: 4.11 54: 6.58 55: 2.92 56: 5.28 57: 1.79 58: 2.65 59: 12.70 60: 0.23 61: 4.04 62: 7.20 63: 2.02 64: 1.75 65: 2.20 66: 1.18 67: 4.76 68: 3.62 69: 6.42 70: 2.29 71: 10.98 72: 11.50 73: 5.58 74: 35.08 75: 15.51 76: 9.59 77: 7.66 78: 21.80 79: 3.85 80: 19.37 81: 4.96 82: 3.07 83: 2.21 84: 0.48 85: 0.14 86: 0.07 87: 16.41 88: 2.60 89: 2.68 90: 2.50 91: 6.86 92: 6.31 93: 11.96 94: 4.24 95: 1.39 96: 5.35 97: 5.50 98: 10.18 99: 13.55 100: 14.40 101: 25.33 102: 9.50 103: 18.43 104: 12.35 105: 8.55 106: 8.25 107: 2.30 108: 1.59 109: 0.34 110: 0.68 111: 4.29 112: 3.50 113: 4.17 114: 3.70 115: 1.14 116: 1.52 117: 1.99 118: 4.34 119: 1.40 120: 3.45 121: 3.34 122: 1.36 123: 0.60 124: 0.24 125: 13.53 126: 0.30 127: 0.71 128: 11.08 129: 3.74 130: 7.32 131: 2.51 132: 21.84 133: 0.17 134: 0.74 135: 1.29 136: 10.02 137: 7.04 138: 4.48 139: 49.29 140: 12.99 141: 7.13 142:297.23 143: 17.52 144:106.98 145: 59.05 146: 30.42 147: 3.31 148: 31.66 149: 19.30 150: 3.11 151: 3.40 152: 7.78 153: 26.54 154: 17.43 155: 1.12 156: 6.72 157: 2.12 158: 68.94 159: 9.34 160: 33.04 161: 4.89 162: 17.36 163: 6.65 164: 11.30 165: 2.54 166: 16.96 167: 22.06 168: 29.61 169: 14.89 170: 34.84 171: 5.33 172: 1.38 173: 14.76 174: 1.69 175: 11.77 176: 37.50 177: 24.60 178: 15.12 179: 5.42 180: 24.21 181: 3.03 182: 3.15 183: 2.07 184: 16.43 185: 3.52 186: 0.12 187: 1.65 188: 20.83 189: 12.56 190: 32.49 191: 22.93 192: 13.24 193: 23.79 194: 0.30 195: 8.09 196: 1.11 197: 16.50 198: 7.38 199: 0.02 200: 17.40 201: 2.12 202: 4.68 203: 2.80 204: 1.45 205: 11.37 206: 0.89 207: 0.09 208: 0.39 209: 1.33 210: 0.19 211: 1.92 212: 6.38 213: 1.65 214: 2.18 215: 3.91 216: 3.62 217: 4.08 218: 4.73 219: 7.22 220: 4.57 221: 1.61 222: 5.93 223: 3.75 224: 6.48 225: 1.71 226: 3.57 227: 10.42 228: 5.58 229: 8.57 230: 0.03 231: 0.06 232: 0.08 233: 5.96 234: 8.91 235: 13.15 236:****** 237: 11.16 238: 97.49 239: 38.87 240: 36.66 241: 25.30 242: 6.56 243: 24.49 244: 34.61 245: 47.50 246: 15.61 247: 43.81 248: 35.40 249: 22.30 250: 9.49 251: 14.29 252: 8.94 253: 11.49 254: 11.72 255: 18.93 256: 5.27 257: 17.48 258: 29.32 259: 36.73 260: 5.10 261: 12.94 262: 10.00 263: 37.39 264: 58.94 265: 23.60 266: 34.28 267: 30.70 268: 27.69 269: 28.62 270: 22.18 271: 41.83 272: 51.27 273: 40.80 274: 29.66 275: 28.12 276: 26.48 277: 20.59 278: 35.43 279: 38.01 280:106.19 281: 37.49 282: 22.51 283: 46.04 284: 41.76 285: 4.70 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: 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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 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 279 : : # imaginary freq. 0 : : linear? false : : only rotor calc. false : : symmetry c1 : : rotational number 1 : : scaling factor 1.0000000 : : rotor cutoff 50.0000000 cm⁻¹ : : imag. cutoff -20.0000000 cm⁻¹ : :.................................................: mode ω/cm⁻¹ T·S(HO)/kcal·mol⁻¹ T·S(FR)/kcal·mol⁻¹ T·S(vib) ------------------------------------------------------------------------ 1 9.17 -2.43961 ( 0.11%) -1.55885 ( 99.89%) -1.55985 2 12.03 -2.27909 ( 0.33%) -1.47859 ( 99.67%) -1.48126 3 15.19 -2.14080 ( 0.85%) -1.40942 ( 99.15%) -1.41560 4 18.29 -2.03098 ( 1.76%) -1.35449 ( 98.24%) -1.36638 5 19.80 -1.98406 ( 2.40%) -1.33102 ( 97.60%) -1.34668 6 25.63 -1.83129 ( 6.45%) -1.25456 ( 93.55%) -1.29178 7 27.74 -1.78428 ( 8.66%) -1.23102 ( 91.34%) -1.27893 8 31.56 -1.70808 ( 13.70%) -1.19286 ( 86.30%) -1.26343 9 36.88 -1.61602 ( 22.83%) -1.14672 ( 77.17%) -1.25388 10 40.20 -1.56498 ( 29.48%) -1.12113 ( 70.52%) -1.25198 11 43.49 -1.51863 ( 36.40%) -1.09788 ( 63.60%) -1.25102 12 44.36 -1.50687 ( 38.26%) -1.09198 ( 61.74%) -1.25072 13 49.00 -1.44825 ( 47.98%) -1.06254 ( 52.02%) -1.24759 14 59.19 -1.33688 ( 66.26%) -1.00655 ( 33.74%) -1.22544 15 63.78 -1.29299 ( 72.58%) -0.98444 ( 27.42%) -1.20840 16 66.96 -1.26440 ( 76.28%) -0.97003 ( 23.72%) -1.19458 17 78.60 -1.17042 ( 85.93%) -0.92255 ( 14.07%) -1.13554 18 81.55 -1.14883 ( 87.62%) -0.91162 ( 12.38%) -1.11946 19 90.18 -1.09010 ( 91.36%) -0.88184 ( 8.64%) -1.07212 20 96.44 -1.05100 ( 93.26%) -0.86195 ( 6.74%) -1.03826 21 106.87 -0.99132 ( 95.43%) -0.83151 ( 4.57%) -0.98402 22 108.88 -0.98057 ( 95.74%) -0.82601 ( 4.26%) -0.97399 23 111.77 -0.96537 ( 96.15%) -0.81824 ( 3.85%) -0.95971 24 119.85 -0.92511 ( 97.06%) -0.79758 ( 2.94%) -0.92136 25 128.93 -0.88308 ( 97.79%) -0.77592 ( 2.21%) -0.88071 26 138.05 -0.84399 ( 98.31%) -0.75569 ( 1.69%) -0.84249 27 157.68 -0.76845 ( 99.00%) -0.71630 ( 1.00%) -0.76793 28 172.58 -0.71769 ( 99.30%) -0.68954 ( 0.70%) -0.71749 29 184.78 -0.67967 ( 99.47%) -0.66933 ( 0.53%) -0.67961 30 188.95 -0.66729 ( 99.51%) -0.66270 ( 0.49%) -0.66726 31 196.67 -0.64521 ( 99.58%) -0.65085 ( 0.42%) -0.64524 32 204.87 -0.62281 ( 99.65%) -0.63874 ( 0.35%) -0.62286 33 211.14 -0.60637 ( 99.69%) -0.62981 ( 0.31%) -0.60644 34 214.04 -0.59896 ( 99.70%) -0.62577 ( 0.30%) -0.59904 35 220.04 -0.58400 ( 99.73%) -0.61758 ( 0.27%) -0.58409 36 225.58 -0.57061 ( 99.76%) -0.61021 ( 0.24%) -0.57070 37 259.38 -0.49671 ( 99.86%) -0.56886 ( 0.14%) -0.49681 38 261.92 -0.49163 ( 99.87%) -0.56597 ( 0.13%) -0.49173 39 263.92 -0.48769 ( 99.87%) -0.56372 ( 0.13%) -0.48778 40 271.79 -0.47250 ( 99.89%) -0.55501 ( 0.11%) -0.47260 41 275.51 -0.46553 ( 99.89%) -0.55098 ( 0.11%) -0.46562 42 277.44 -0.46196 ( 99.89%) -0.54892 ( 0.11%) -0.46205 43 286.95 -0.44480 ( 99.91%) -0.53892 ( 0.09%) -0.44488 44 291.86 -0.43625 ( 99.91%) -0.53391 ( 0.09%) -0.43633 45 294.32 -0.43201 ( 99.92%) -0.53141 ( 0.08%) -0.43209 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.871E+24 28424.889 166.197 181.470 ROT 0.101E+09 888.752 2.981 39.603 INT 0.878E+32 29313.642 169.178 221.074 TR 0.206E+29 1481.254 4.968 45.774 TOT 30794.8956 174.1461 266.8482 1116.4931 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.490748E-01 0.826676E+00 0.126788E+00 0.699888E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -134.516168006318 Eh :: ::.................................................:: :: total energy -135.216055998865 Eh :: :: zero point energy 0.777601416301 Eh :: :: G(RRHO) w/o ZPVE -0.077713423755 Eh :: :: G(RRHO) contrib. 0.699887992547 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -135.216055998865 Eh | | TOTAL ENTHALPY -134.389379792626 Eh | | TOTAL FREE ENERGY -134.516168006318 Eh | | GRADIENT NORM 0.000314954755 Eh/α | | HOMO-LUMO GAP 2.154086374895 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:50:23.044 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 43.175 sec * cpu-time: 0 d, 0 h, 5 min, 35.935 sec * ratio c/w: 7.781 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.130 sec * cpu-time: 0 d, 0 h, 0 min, 0.996 sec * ratio c/w: 7.658 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 11.160 sec * cpu-time: 0 d, 0 h, 1 min, 29.144 sec * ratio c/w: 7.988 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 31.649 sec * cpu-time: 0 d, 0 h, 4 min, 4.082 sec * ratio c/w: 7.712 speedup