----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 12:35:38.489 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node070 coordinate file : orca.xyz omp threads : 12 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 227 : : # atomic orbitals 223 : : # shells 119 : : # electrons 227 : : 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 -126.9759571 -0.126976E+03 0.626E+00 0.70 0.0 T 2 -126.2283156 0.747641E+00 0.667E+00 0.33 1.0 T 3 -127.9514824 -0.172317E+01 0.282E+00 0.39 1.0 T 4 -127.9624496 -0.109671E-01 0.220E+00 0.32 1.0 T 5 -127.9279661 0.344835E-01 0.207E+00 0.56 1.0 T 6 -128.0911118 -0.163146E+00 0.111E+00 0.45 1.0 T 7 -128.1372275 -0.461157E-01 0.504E-01 0.35 1.0 T 8 -128.1467226 -0.949515E-02 0.249E-01 0.41 1.0 T 9 -128.1481041 -0.138154E-02 0.182E-01 0.37 1.0 T 10 -128.1480578 0.463522E-04 0.103E-01 0.37 1.0 T 11 -128.1473553 0.702532E-03 0.117E-01 0.37 1.0 T 12 -128.1485103 -0.115507E-02 0.561E-02 0.38 1.0 T 13 -128.1486019 -0.915376E-04 0.384E-02 0.37 1.0 T 14 -128.1485599 0.419366E-04 0.370E-02 0.38 1.0 T 15 -128.1486410 -0.810602E-04 0.224E-02 0.37 1.0 T 16 -128.1486447 -0.368964E-05 0.151E-02 0.38 1.0 T 17 -128.1486552 -0.104719E-04 0.110E-02 0.38 1.1 T 18 -128.1486587 -0.353663E-05 0.664E-03 0.38 1.8 T 19 -128.1486598 -0.114343E-05 0.519E-03 0.38 2.3 T 20 -128.1486609 -0.107222E-05 0.221E-03 0.38 5.4 T 21 -128.1486610 -0.121025E-06 0.145E-03 0.38 8.2 T 22 -128.1486610 -0.246564E-08 0.115E-03 0.38 10.3 T 23 -128.1486611 -0.513079E-07 0.617E-04 0.38 19.2 T 24 -128.1486611 -0.106473E-07 0.351E-04 0.38 33.8 T *** convergence criteria satisfied after 24 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0707307 -29.1361 ... ... ... ... 108 2.0000 -0.4133541 -11.2479 109 2.0000 -0.4076461 -11.0926 110 2.0000 -0.3966387 -10.7931 111 2.0000 -0.3903039 -10.6207 112 2.0000 -0.3844836 -10.4623 113 1.8989 -0.3600059 -9.7963 114 1.1005 -0.3558549 -9.6833 (HOMO) 115 0.0007 -0.3420195 -9.3068 (LUMO) 116 -0.3168422 -8.6217 117 -0.3105427 -8.4503 118 -0.2720432 -7.4027 119 -0.2511869 -6.8351 ... ... ... 223 1.6664504 45.3464 ------------------------------------------------------------- HL-Gap 0.0138355 Eh 0.3765 eV Fermi-level -0.3534308 Eh -9.6173 eV SCC (total) 0 d, 0 h, 0 min, 0.347 sec SCC setup ... 0 min, 0.004 sec ( 1.244%) Dispersion ... 0 min, 0.004 sec ( 1.227%) classical contributions ... 0 min, 0.001 sec ( 0.192%) integral evaluation ... 0 min, 0.021 sec ( 6.007%) iterations ... 0 min, 0.297 sec ( 85.628%) molecular gradient ... 0 min, 0.019 sec ( 5.361%) printout ... 0 min, 0.001 sec ( 0.321%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -126.653489849940 Eh :: :: total w/o Gsasa/hb -126.619694013896 Eh :: :: gradient norm 0.073566237406 Eh/a0 :: :: HOMO-LUMO gap 0.376482018515 eV :: ::.................................................:: :: SCC energy -128.148661090914 Eh :: :: -> isotropic ES 0.200865835817 Eh :: :: -> anisotropic ES -0.012186794622 Eh :: :: -> anisotropic XC 0.053762643665 Eh :: :: -> dispersion -0.132664672770 Eh :: :: -> Gsolv -0.078108352832 Eh :: :: -> Gelec -0.044312516788 Eh :: :: -> Gsasa -0.038319715916 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.488104145547 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000116 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 213 : : ANC micro-cycles 20 : : degrees of freedom 207 : :.................................................: : 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 9.8816796367737388E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010058 0.010355 0.010450 0.010490 0.010590 0.011821 0.011984 0.012064 0.012222 0.012319 0.012619 Highest eigenvalues 2.062711 2.068389 2.074019 2.201401 2.206503 2.226848 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -128.1486611 -0.128149E+03 0.322E-04 0.38 0.0 T 2 -128.1486609 0.141176E-06 0.148E-03 0.38 8.0 T 3 -128.1486611 -0.146830E-06 0.157E-04 0.38 75.6 T 4 -128.1486611 0.209326E-09 0.161E-04 0.38 73.6 T SCC iter. ... 0 min, 0.040 sec gradient ... 0 min, 0.018 sec * total energy : -126.6534899 Eh change -0.3416488E-08 Eh gradient norm : 0.0735645 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4271264 α lambda -0.1941421E-01 maximum displ.: 0.1385489 α in ANC's #48, #24, #19, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -128.2242556 -0.128224E+03 0.300E-01 0.36 0.0 T 2 -128.1996210 0.246346E-01 0.634E-01 0.50 1.0 T 3 -128.2260876 -0.264666E-01 0.287E-01 0.40 1.0 T 4 -128.2268973 -0.809693E-03 0.137E-01 0.39 1.0 T 5 -128.2235485 0.334878E-02 0.256E-01 0.42 1.0 T 6 -128.2274674 -0.391886E-02 0.623E-02 0.40 1.0 T 7 -128.2275251 -0.577114E-04 0.388E-02 0.41 1.0 T 8 -128.2275915 -0.664432E-04 0.181E-02 0.40 1.0 T 9 -128.2276018 -0.102870E-04 0.160E-02 0.40 1.0 T 10 -128.2276089 -0.709914E-05 0.108E-02 0.40 1.1 T 11 -128.2276094 -0.491949E-06 0.911E-03 0.40 1.3 T 12 -128.2276132 -0.376632E-05 0.469E-03 0.40 2.5 T 13 -128.2276133 -0.140120E-06 0.388E-03 0.40 3.1 T 14 -128.2276137 -0.365090E-06 0.259E-03 0.40 4.6 T 15 -128.2276142 -0.480929E-06 0.809E-04 0.40 14.7 T 16 -128.2276142 0.160836E-08 0.703E-04 0.40 16.9 T SCC iter. ... 0 min, 0.148 sec gradient ... 0 min, 0.018 sec * total energy : -126.6667957 Eh change -0.1330587E-01 Eh gradient norm : 0.0361095 Eh/α predicted -0.1147969E-01 ( -13.72%) displ. norm : 0.4946107 α lambda -0.8820032E-02 maximum displ.: 0.1830880 α in ANC's #21, #19, #42, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -128.2769119 -0.128277E+03 0.262E-01 0.40 0.0 T 2 -128.2653647 0.115472E-01 0.489E-01 0.47 1.0 T 3 -128.2776460 -0.122813E-01 0.248E-01 0.39 1.0 T 4 -128.2789113 -0.126528E-02 0.121E-01 0.41 1.0 T 5 -128.2777413 0.117004E-02 0.141E-01 0.41 1.0 T 6 -128.2793498 -0.160858E-02 0.566E-02 0.40 1.0 T 7 -128.2793720 -0.221751E-04 0.402E-02 0.41 1.0 T 8 -128.2794979 -0.125930E-03 0.164E-02 0.41 1.0 T 9 -128.2795024 -0.448702E-05 0.129E-02 0.41 1.0 T 10 -128.2794966 0.586498E-05 0.137E-02 0.41 1.0 T 11 -128.2795081 -0.115270E-04 0.512E-03 0.41 2.3 T 12 -128.2795088 -0.742690E-06 0.367E-03 0.41 3.2 T 13 -128.2795093 -0.452971E-06 0.255E-03 0.41 4.7 T 14 -128.2795095 -0.218242E-06 0.114E-03 0.41 10.5 T 15 -128.2795096 -0.521632E-07 0.892E-04 0.41 13.3 T 16 -128.2795095 0.354399E-08 0.693E-04 0.41 17.1 T SCC iter. ... 0 min, 0.148 sec gradient ... 0 min, 0.018 sec * total energy : -126.6721306 Eh change -0.5334829E-02 Eh gradient norm : 0.0171542 Eh/α predicted -0.5488887E-02 ( 2.89%) displ. norm : 0.3821400 α lambda -0.2544804E-02 maximum displ.: 0.1496581 α in ANC's #7, #19, #24, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -128.2822319 -0.128282E+03 0.210E-01 0.40 0.0 T 2 -128.2697023 0.125296E-01 0.475E-01 0.46 1.0 T 3 -128.2827515 -0.130492E-01 0.214E-01 0.41 1.0 T 4 -128.2837979 -0.104642E-02 0.523E-02 0.41 1.0 T 5 -128.2833273 0.470602E-03 0.847E-02 0.42 1.0 T 6 -128.2838482 -0.520866E-03 0.234E-02 0.41 1.0 T 7 -128.2838519 -0.375596E-05 0.182E-02 0.42 1.0 T 8 -128.2838732 -0.212327E-04 0.530E-03 0.41 2.2 T 9 -128.2838738 -0.586397E-06 0.446E-03 0.41 2.7 T 10 -128.2838741 -0.362204E-06 0.379E-03 0.41 3.1 T 11 -128.2838744 -0.304632E-06 0.279E-03 0.41 4.2 T 12 -128.2838747 -0.321662E-06 0.201E-03 0.41 5.9 T 13 -128.2838748 -0.186398E-07 0.141E-03 0.41 8.4 T 14 -128.2838749 -0.922745E-07 0.798E-04 0.41 14.9 T 15 -128.2838749 -0.176325E-07 0.337E-04 0.41 35.2 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.018 sec * total energy : -126.6737940 Eh change -0.1663469E-02 Eh gradient norm : 0.0124877 Eh/α predicted -0.1458603E-02 ( -12.32%) displ. norm : 0.3380339 α lambda -0.1193022E-02 maximum displ.: 0.1916081 α in ANC's #7, #8, #21, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -128.2804102 -0.128280E+03 0.133E-01 0.40 0.0 T 2 -128.2785871 0.182316E-02 0.219E-01 0.43 1.0 T 3 -128.2804313 -0.184420E-02 0.106E-01 0.40 1.0 T 4 -128.2807412 -0.309958E-03 0.570E-02 0.41 1.0 T 5 -128.2805177 0.223529E-03 0.597E-02 0.41 1.0 T 6 -128.2808266 -0.308945E-03 0.169E-02 0.41 1.0 T 7 -128.2808354 -0.879488E-05 0.915E-03 0.41 1.3 T 8 -128.2808414 -0.594827E-05 0.420E-03 0.41 2.8 T 9 -128.2808418 -0.461444E-06 0.254E-03 0.41 4.7 T 10 -128.2808419 -0.230876E-07 0.217E-03 0.41 5.5 T 11 -128.2808419 -0.789296E-07 0.146E-03 0.41 8.1 T 12 -128.2808420 -0.570427E-07 0.958E-04 0.41 12.4 T 13 -128.2808420 0.433431E-10 0.828E-04 0.41 14.3 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.018 sec * total energy : -126.6746083 Eh change -0.8142560E-03 Eh gradient norm : 0.0076777 Eh/α predicted -0.6647842E-03 ( -18.36%) displ. norm : 0.3245779 α lambda -0.6975847E-03 maximum displ.: 0.2022086 α in ANC's #7, #8, #9, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -128.2776665 -0.128278E+03 0.920E-02 0.40 0.0 T 2 -128.2767624 0.904097E-03 0.132E-01 0.41 1.0 T 3 -128.2774189 -0.656443E-03 0.956E-02 0.39 1.0 T 4 -128.2777672 -0.348365E-03 0.506E-02 0.40 1.0 T 5 -128.2776739 0.933761E-04 0.409E-02 0.40 1.0 T 6 -128.2778154 -0.141573E-03 0.127E-02 0.40 1.0 T 7 -128.2778216 -0.618590E-05 0.571E-03 0.40 2.1 T 8 -128.2778238 -0.212845E-05 0.298E-03 0.40 4.0 T 9 -128.2778239 -0.120040E-06 0.199E-03 0.40 6.0 T 10 -128.2778239 -0.350321E-07 0.153E-03 0.40 7.8 T 11 -128.2778239 -0.355647E-07 0.112E-03 0.40 10.6 T 12 -128.2778240 -0.255542E-07 0.715E-04 0.40 16.6 T 13 -128.2778240 0.756017E-11 0.552E-04 0.40 21.5 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.019 sec * total energy : -126.6750698 Eh change -0.4615077E-03 Eh gradient norm : 0.0064657 Eh/α predicted -0.3855578E-03 ( -16.46%) displ. norm : 0.2615246 α lambda -0.3980648E-03 maximum displ.: 0.1657666 α in ANC's #7, #8, #9, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -128.2774234 -0.128277E+03 0.613E-02 0.39 0.0 T 2 -128.2772025 0.220981E-03 0.731E-02 0.40 1.0 T 3 -128.2773981 -0.195641E-03 0.375E-02 0.39 1.0 T 4 -128.2773177 0.804205E-04 0.491E-02 0.40 1.0 T 5 -128.2774713 -0.153582E-03 0.179E-02 0.40 1.0 T 6 -128.2774748 -0.357083E-05 0.816E-03 0.40 1.5 T 7 -128.2774767 -0.184985E-05 0.483E-03 0.40 2.5 T 8 -128.2774778 -0.111920E-05 0.253E-03 0.40 4.7 T 9 -128.2774780 -0.186342E-06 0.177E-03 0.40 6.7 T 10 -128.2774780 -0.213005E-07 0.150E-03 0.40 7.9 T 11 -128.2774781 -0.597710E-07 0.108E-03 0.40 11.0 T 12 -128.2774781 -0.301999E-07 0.755E-04 0.40 15.7 T 13 -128.2774781 -0.801964E-08 0.385E-04 0.40 30.8 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.018 sec * total energy : -126.6753424 Eh change -0.2726330E-03 Eh gradient norm : 0.0059772 Eh/α predicted -0.2126548E-03 ( -22.00%) displ. norm : 0.2570594 α lambda -0.3029085E-03 maximum displ.: 0.1584321 α in ANC's #7, #8, #9, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -128.2784225 -0.128278E+03 0.667E-02 0.39 0.0 T 2 -128.2774931 0.929413E-03 0.119E-01 0.41 1.0 T 3 -128.2783305 -0.837384E-03 0.651E-02 0.39 1.0 T 4 -128.2784364 -0.105968E-03 0.429E-02 0.39 1.0 T 5 -128.2784666 -0.301720E-04 0.246E-02 0.40 1.0 T 6 -128.2785213 -0.546751E-04 0.821E-03 0.39 1.4 T 7 -128.2785220 -0.711803E-06 0.386E-03 0.39 3.1 T 8 -128.2785223 -0.325732E-06 0.286E-03 0.39 4.2 T 9 -128.2785224 -0.124170E-06 0.214E-03 0.39 5.5 T 10 -128.2785225 -0.692856E-07 0.164E-03 0.39 7.2 T 11 -128.2785226 -0.695470E-07 0.134E-03 0.39 8.9 T 12 -128.2785226 -0.453648E-07 0.849E-04 0.39 14.0 T 13 -128.2785226 -0.129870E-07 0.337E-04 0.39 35.2 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.018 sec * total energy : -126.6755455 Eh change -0.2030356E-03 Eh gradient norm : 0.0052227 Eh/α predicted -0.1614680E-03 ( -20.47%) displ. norm : 0.2165365 α lambda -0.1994575E-03 maximum displ.: 0.1349801 α in ANC's #7, #8, #22, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -128.2806518 -0.128281E+03 0.689E-02 0.39 0.0 T 2 -128.2788546 0.179723E-02 0.174E-01 0.41 1.0 T 3 -128.2807259 -0.187125E-02 0.484E-02 0.40 1.0 T 4 -128.2807698 -0.439870E-04 0.354E-02 0.39 1.0 T 5 -128.2807761 -0.621505E-05 0.155E-02 0.40 1.0 T 6 -128.2807956 -0.194958E-04 0.103E-02 0.40 1.1 T 7 -128.2807998 -0.424879E-05 0.364E-03 0.40 3.3 T 8 -128.2808000 -0.208456E-06 0.321E-03 0.40 3.7 T 9 -128.2808002 -0.211550E-06 0.236E-03 0.40 5.0 T 10 -128.2808004 -0.156393E-06 0.140E-03 0.40 8.5 T 11 -128.2808004 -0.227471E-07 0.105E-03 0.40 11.4 T 12 -128.2808004 -0.338274E-07 0.825E-04 0.40 14.4 T 13 -128.2808005 -0.224003E-07 0.374E-04 0.40 31.8 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.018 sec * total energy : -126.6756689 Eh change -0.1234417E-03 Eh gradient norm : 0.0037531 Eh/α predicted -0.1044060E-03 ( -15.42%) displ. norm : 0.1679266 α lambda -0.1204494E-03 maximum displ.: 0.0900269 α in ANC's #7, #2, #22, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -128.2812873 -0.128281E+03 0.594E-02 0.40 0.0 T 2 -128.2789706 0.231671E-02 0.184E-01 0.41 1.0 T 3 -128.2814586 -0.248798E-02 0.301E-02 0.40 1.0 T 4 -128.2814253 0.332785E-04 0.285E-02 0.40 1.0 T 5 -128.2814564 -0.311100E-04 0.120E-02 0.40 1.0 T 6 -128.2814629 -0.649650E-05 0.799E-03 0.40 1.5 T 7 -128.2814655 -0.251636E-05 0.282E-03 0.40 4.2 T 8 -128.2814656 -0.116441E-06 0.170E-03 0.40 7.0 T 9 -128.2814656 -0.841061E-08 0.143E-03 0.40 8.3 T 10 -128.2814656 -0.333748E-07 0.111E-03 0.40 10.7 T 11 -128.2814656 -0.261667E-07 0.811E-04 0.40 14.6 T 12 -128.2814657 -0.289528E-07 0.460E-04 0.40 25.8 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.018 sec * total energy : -126.6757537 Eh change -0.8483890E-04 Eh gradient norm : 0.0031083 Eh/α predicted -0.6192606E-04 ( -27.01%) displ. norm : 0.1906311 α lambda -0.1175584E-03 maximum displ.: 0.0801382 α in ANC's #7, #2, #3, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -128.2813351 -0.128281E+03 0.725E-02 0.40 0.0 T 2 -128.2775964 0.373876E-02 0.244E-01 0.42 1.0 T 3 -128.2816164 -0.402005E-02 0.297E-02 0.41 1.0 T 4 -128.2815707 0.457781E-04 0.315E-02 0.41 1.0 T 5 -128.2816146 -0.438971E-04 0.153E-02 0.41 1.0 T 6 -128.2816186 -0.401979E-05 0.953E-03 0.41 1.2 T 7 -128.2816237 -0.511078E-05 0.315E-03 0.41 3.8 T 8 -128.2816240 -0.286425E-06 0.152E-03 0.41 7.8 T 9 -128.2816240 -0.332342E-07 0.103E-03 0.41 11.5 T 10 -128.2816240 0.476319E-08 0.899E-04 0.41 13.2 T 11 -128.2816240 -0.341756E-07 0.566E-04 0.41 21.0 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.018 sec * total energy : -126.6758409 Eh change -0.8719947E-04 Eh gradient norm : 0.0033050 Eh/α predicted -0.6091728E-04 ( -30.14%) displ. norm : 0.2334131 α lambda -0.1171827E-03 maximum displ.: 0.1037033 α in ANC's #2, #3, #7, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -128.2806427 -0.128281E+03 0.709E-02 0.41 0.0 T 2 -128.2772600 0.338271E-02 0.233E-01 0.42 1.0 T 3 -128.2808907 -0.363071E-02 0.310E-02 0.42 1.0 T 4 -128.2808337 0.569769E-04 0.359E-02 0.42 1.0 T 5 -128.2808905 -0.568259E-04 0.135E-02 0.41 1.0 T 6 -128.2808910 -0.477432E-06 0.981E-03 0.42 1.2 T 7 -128.2808969 -0.592035E-05 0.284E-03 0.42 4.2 T 8 -128.2808971 -0.149094E-06 0.162E-03 0.42 7.3 T 9 -128.2808971 -0.609862E-07 0.101E-03 0.42 11.7 T 10 -128.2808971 0.163867E-07 0.911E-04 0.42 13.0 T 11 -128.2808971 -0.385335E-07 0.533E-04 0.42 22.3 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.018 sec * total energy : -126.6759291 Eh change -0.8812020E-04 Eh gradient norm : 0.0037962 Eh/α predicted -0.6178486E-04 ( -29.89%) displ. norm : 0.2679089 α lambda -0.1187244E-03 maximum displ.: 0.1236547 α in ANC's #2, #3, #22, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -128.2799549 -0.128280E+03 0.696E-02 0.42 0.0 T 2 -128.2775552 0.239970E-02 0.204E-01 0.43 1.0 T 3 -128.2801276 -0.257235E-02 0.325E-02 0.42 1.0 T 4 -128.2800807 0.468581E-04 0.394E-02 0.42 1.0 T 5 -128.2801235 -0.427790E-04 0.135E-02 0.42 1.0 T 6 -128.2801297 -0.620443E-05 0.879E-03 0.42 1.4 T 7 -128.2801335 -0.386297E-05 0.260E-03 0.42 4.6 T 8 -128.2801337 -0.191826E-06 0.151E-03 0.42 7.9 T 9 -128.2801338 -0.279269E-07 0.101E-03 0.42 11.7 T 10 -128.2801338 0.690795E-08 0.849E-04 0.42 14.0 T 11 -128.2801338 -0.226497E-07 0.594E-04 0.42 20.0 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.019 sec * total energy : -126.6760202 Eh change -0.9113563E-04 Eh gradient norm : 0.0041819 Eh/α predicted -0.6362401E-04 ( -30.19%) displ. norm : 0.3139272 α lambda -0.1337088E-03 maximum displ.: 0.1479372 α in ANC's #2, #3, #22, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -128.2794052 -0.128279E+03 0.643E-02 0.43 0.0 T 2 -128.2786897 0.715494E-03 0.125E-01 0.43 1.0 T 3 -128.2793801 -0.690369E-03 0.474E-02 0.43 1.0 T 4 -128.2794256 -0.454997E-04 0.468E-02 0.43 1.0 T 5 -128.2794520 -0.264048E-04 0.124E-02 0.43 1.0 T 6 -128.2794594 -0.746172E-05 0.580E-03 0.43 2.0 T 7 -128.2794604 -0.996290E-06 0.206E-03 0.43 5.8 T 8 -128.2794606 -0.174696E-06 0.136E-03 0.43 8.7 T 9 -128.2794606 -0.169623E-07 0.932E-04 0.43 12.7 T 10 -128.2794606 -0.150858E-07 0.617E-04 0.43 19.2 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.018 sec * total energy : -126.6761250 Eh change -0.1048473E-03 Eh gradient norm : 0.0043279 Eh/α predicted -0.7344805E-04 ( -29.95%) displ. norm : 0.3965178 α lambda -0.1698998E-03 maximum displ.: 0.1882547 α in ANC's #2, #3, #22, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -128.2787581 -0.128279E+03 0.775E-02 0.43 0.0 T 2 -128.2783784 0.379749E-03 0.105E-01 0.43 1.0 T 3 -128.2785673 -0.188887E-03 0.730E-02 0.43 1.0 T 4 -128.2785950 -0.277014E-04 0.713E-02 0.44 1.0 T 5 -128.2787776 -0.182588E-03 0.209E-02 0.43 1.0 T 6 -128.2787982 -0.206710E-04 0.722E-03 0.43 1.6 T 7 -128.2788004 -0.219039E-05 0.253E-03 0.43 4.7 T 8 -128.2788007 -0.308737E-06 0.146E-03 0.43 8.1 T 9 -128.2788007 -0.843229E-08 0.802E-04 0.43 14.8 T 10 -128.2788008 -0.988888E-08 0.476E-04 0.43 24.9 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.018 sec * total energy : -126.6762544 Eh change -0.1293789E-03 Eh gradient norm : 0.0055050 Eh/α predicted -0.9830709E-04 ( -24.02%) displ. norm : 0.3768755 α lambda -0.1913980E-03 maximum displ.: 0.1782771 α in ANC's #2, #9, #3, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -128.2795950 -0.128280E+03 0.772E-02 0.44 0.0 T 2 -128.2790853 0.509658E-03 0.947E-02 0.43 1.0 T 3 -128.2793613 -0.275960E-03 0.777E-02 0.45 1.0 T 4 -128.2795317 -0.170431E-03 0.652E-02 0.44 1.0 T 5 -128.2795983 -0.666531E-04 0.371E-02 0.44 1.0 T 6 -128.2796713 -0.729140E-04 0.560E-03 0.44 2.1 T 7 -128.2796715 -0.222056E-06 0.316E-03 0.44 3.8 T 8 -128.2796721 -0.654324E-06 0.173E-03 0.44 6.9 T 9 -128.2796722 -0.515864E-07 0.908E-04 0.44 13.1 T 10 -128.2796722 -0.159259E-07 0.579E-04 0.44 20.5 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.018 sec * total energy : -126.6763999 Eh change -0.1455064E-03 Eh gradient norm : 0.0060748 Eh/α predicted -0.1092971E-03 ( -24.89%) displ. norm : 0.3715498 α lambda -0.2125667E-03 maximum displ.: 0.1755599 α in ANC's #2, #9, #22, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -128.2799676 -0.128280E+03 0.752E-02 0.45 0.0 T 2 -128.2796009 0.366710E-03 0.889E-02 0.43 1.0 T 3 -128.2798076 -0.206633E-03 0.682E-02 0.45 1.0 T 4 -128.2798404 -0.328298E-04 0.694E-02 0.44 1.0 T 5 -128.2799695 -0.129078E-03 0.345E-02 0.44 1.0 T 6 -128.2800280 -0.585614E-04 0.487E-03 0.44 2.4 T 7 -128.2800279 0.131338E-06 0.382E-03 0.44 3.1 T 8 -128.2800285 -0.616002E-06 0.215E-03 0.44 5.5 T 9 -128.2800286 -0.461584E-07 0.154E-03 0.44 7.7 T 10 -128.2800286 -0.638036E-07 0.112E-03 0.44 10.6 T 11 -128.2800286 -0.122689E-07 0.931E-04 0.44 12.8 T 12 -128.2800286 -0.545074E-08 0.676E-04 0.44 17.6 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.018 sec * total energy : -126.6765619 Eh change -0.1620102E-03 Eh gradient norm : 0.0060058 Eh/α predicted -0.1209569E-03 ( -25.34%) displ. norm : 0.3172506 α lambda -0.2381175E-03 maximum displ.: 0.1302874 α in ANC's #2, #9, #11, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -128.2834659 -0.128283E+03 0.775E-02 0.45 0.0 T 2 -128.2824819 0.983952E-03 0.124E-01 0.43 1.0 T 3 -128.2834232 -0.941333E-03 0.669E-02 0.45 1.0 T 4 -128.2834435 -0.202265E-04 0.570E-02 0.45 1.0 T 5 -128.2835264 -0.828984E-04 0.381E-02 0.44 1.0 T 6 -128.2835993 -0.729071E-04 0.557E-03 0.44 2.1 T 7 -128.2835997 -0.432875E-06 0.402E-03 0.45 3.0 T 8 -128.2836005 -0.767558E-06 0.209E-03 0.44 5.7 T 9 -128.2836006 -0.947200E-07 0.148E-03 0.45 8.0 T 10 -128.2836006 -0.498773E-07 0.114E-03 0.45 10.4 T 11 -128.2836006 -0.242895E-07 0.871E-04 0.45 13.6 T 12 -128.2836006 -0.702877E-08 0.641E-04 0.44 18.5 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.018 sec * total energy : -126.6767165 Eh change -0.1545979E-03 Eh gradient norm : 0.0055114 Eh/α predicted -0.1310437E-03 ( -15.24%) displ. norm : 0.5562300 α lambda -0.2657037E-03 maximum displ.: 0.2632039 α in ANC's #2, #22, #9, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -128.2767684 -0.128277E+03 0.106E-01 0.46 0.0 T 2 -128.2755057 0.126272E-02 0.165E-01 0.45 1.0 T 3 -128.2765621 -0.105645E-02 0.924E-02 0.45 1.0 T 4 -128.2767878 -0.225695E-03 0.834E-02 0.46 1.0 T 5 -128.2768911 -0.103300E-03 0.215E-02 0.45 1.0 T 6 -128.2768993 -0.816583E-05 0.834E-03 0.46 1.4 T 7 -128.2769012 -0.196634E-05 0.375E-03 0.45 3.2 T 8 -128.2769014 -0.202554E-06 0.210E-03 0.45 5.7 T 9 -128.2769015 -0.364265E-07 0.149E-03 0.45 7.9 T 10 -128.2769015 -0.544038E-07 0.112E-03 0.45 10.6 T 11 -128.2769015 -0.112604E-07 0.975E-04 0.45 12.2 T 12 -128.2769016 -0.194386E-07 0.542E-04 0.45 21.9 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.018 sec * total energy : -126.6767348 Eh change -0.1825529E-04 Eh gradient norm : 0.0112456 Eh/α predicted -0.1739584E-03 ( 852.92%) displ. norm : 0.2155889 α lambda -0.3755422E-03 maximum displ.: 0.0923119 α in ANC's #3, #4, #2, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -128.2815528 -0.128282E+03 0.535E-02 0.45 0.0 T 2 -128.2812808 0.272023E-03 0.806E-02 0.46 1.0 T 3 -128.2814855 -0.204715E-03 0.497E-02 0.45 1.0 T 4 -128.2815606 -0.750519E-04 0.417E-02 0.45 1.0 T 5 -128.2815611 -0.465872E-06 0.177E-02 0.45 1.0 T 6 -128.2815837 -0.226696E-04 0.600E-03 0.45 2.0 T 7 -128.2815850 -0.132456E-05 0.270E-03 0.45 4.4 T 8 -128.2815852 -0.164434E-06 0.102E-03 0.45 11.6 T 9 -128.2815852 0.404162E-07 0.107E-03 0.45 11.1 T 10 -128.2815852 -0.626376E-07 0.569E-04 0.45 20.8 T 11 -128.2815852 -0.101794E-07 0.406E-04 0.45 29.3 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.018 sec * total energy : -126.6769318 Eh change -0.1970244E-03 Eh gradient norm : 0.0053531 Eh/α predicted -0.1965010E-03 ( -0.27%) displ. norm : 0.1581312 α lambda -0.1376877E-03 maximum displ.: 0.0587826 α in ANC's #7, #9, #1, ... * RMSD in coord.: 0.4436338 α energy gain -0.2344196E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.7342882265922890E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010024 0.010373 0.010474 0.010548 0.010731 0.012059 0.012213 0.012386 0.012670 0.012728 0.013130 Highest eigenvalues 2.142349 2.153585 2.155964 2.282851 2.284573 2.303927 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -128.2829401 -0.128283E+03 0.380E-02 0.45 0.0 T 2 -128.2827451 0.194970E-03 0.627E-02 0.45 1.0 T 3 -128.2829288 -0.183702E-03 0.300E-02 0.45 1.0 T 4 -128.2829230 0.580958E-05 0.287E-02 0.46 1.0 T 5 -128.2829551 -0.320688E-04 0.976E-03 0.45 1.2 T 6 -128.2829628 -0.773778E-05 0.474E-03 0.45 2.5 T 7 -128.2829636 -0.768365E-06 0.210E-03 0.45 5.7 T 8 -128.2829636 -0.318464E-07 0.151E-03 0.45 7.8 T 9 -128.2829637 -0.444521E-07 0.113E-03 0.45 10.5 T 10 -128.2829637 -0.381357E-07 0.830E-04 0.45 14.3 T 11 -128.2829637 -0.157156E-07 0.556E-04 0.45 21.3 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.018 sec * total energy : -126.6770206 Eh change -0.8876133E-04 Eh gradient norm : 0.0042251 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0564364 α lambda -0.5839741E-04 maximum displ.: 0.0289582 α in ANC's #5, #4, #10, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -128.2821303 -0.128282E+03 0.160E-02 0.45 0.0 T 2 -128.2821223 0.791418E-05 0.210E-02 0.45 1.0 T 3 -128.2821254 -0.306469E-05 0.135E-02 0.45 1.0 T 4 -128.2821213 0.407889E-05 0.150E-02 0.45 1.0 T 5 -128.2821315 -0.101471E-04 0.238E-03 0.45 5.0 T 6 -128.2821317 -0.218861E-06 0.183E-03 0.45 6.5 T 7 -128.2821318 -0.103549E-06 0.696E-04 0.45 17.1 T 8 -128.2821318 -0.556366E-08 0.546E-04 0.45 21.7 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.018 sec * total energy : -126.6770751 Eh change -0.5455951E-04 Eh gradient norm : 0.0023039 Eh/α predicted -0.3329801E-04 ( -38.97%) displ. norm : 0.1782852 α lambda -0.1360125E-03 maximum displ.: 0.0925229 α in ANC's #5, #4, #10, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -128.2805068 -0.128281E+03 0.462E-02 0.45 0.0 T 2 -128.2803011 0.205644E-03 0.734E-02 0.46 1.0 T 3 -128.2804685 -0.167357E-03 0.392E-02 0.45 1.0 T 4 -128.2805003 -0.318581E-04 0.343E-02 0.45 1.0 T 5 -128.2805252 -0.248459E-04 0.849E-03 0.45 1.4 T 6 -128.2805278 -0.259970E-05 0.525E-03 0.45 2.3 T 7 -128.2805287 -0.941474E-06 0.210E-03 0.45 5.6 T 8 -128.2805288 -0.103421E-06 0.187E-03 0.45 6.4 T 9 -128.2805289 -0.390929E-07 0.119E-03 0.45 10.0 T 10 -128.2805289 -0.229527E-07 0.801E-04 0.45 14.8 T 11 -128.2805289 -0.421301E-08 0.613E-04 0.45 19.4 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.019 sec * total energy : -126.6771657 Eh change -0.9059930E-04 Eh gradient norm : 0.0029786 Eh/α predicted -0.7016995E-04 ( -22.55%) displ. norm : 0.1526590 α lambda -0.6853200E-04 maximum displ.: 0.0801035 α in ANC's #5, #1, #4, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -128.2803547 -0.128280E+03 0.349E-02 0.45 0.0 T 2 -128.2802275 0.127120E-03 0.549E-02 0.46 1.0 T 3 -128.2803315 -0.103911E-03 0.302E-02 0.45 1.0 T 4 -128.2803546 -0.231202E-04 0.245E-02 0.45 1.0 T 5 -128.2803647 -0.100810E-04 0.671E-03 0.45 1.8 T 6 -128.2803668 -0.208966E-05 0.348E-03 0.45 3.4 T 7 -128.2803671 -0.341206E-06 0.124E-03 0.45 9.6 T 8 -128.2803671 -0.390536E-07 0.108E-03 0.45 11.0 T 9 -128.2803671 -0.124246E-07 0.706E-04 0.45 16.8 T 10 -128.2803672 -0.837684E-08 0.452E-04 0.45 26.3 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.018 sec * total energy : -126.6772204 Eh change -0.5464201E-04 Eh gradient norm : 0.0039719 Eh/α predicted -0.3506493E-04 ( -35.83%) displ. norm : 0.2268931 α lambda -0.9667471E-04 maximum displ.: 0.1190218 α in ANC's #5, #1, #4, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -128.2808670 -0.128281E+03 0.469E-02 0.45 0.0 T 2 -128.2806498 0.217240E-03 0.683E-02 0.46 1.0 T 3 -128.2808109 -0.161157E-03 0.435E-02 0.45 1.0 T 4 -128.2808705 -0.595526E-04 0.291E-02 0.45 1.0 T 5 -128.2808834 -0.129476E-04 0.939E-03 0.46 1.3 T 6 -128.2808875 -0.411692E-05 0.438E-03 0.45 2.7 T 7 -128.2808879 -0.384136E-06 0.139E-03 0.46 8.5 T 8 -128.2808880 -0.406458E-07 0.126E-03 0.46 9.4 T 9 -128.2808880 -0.147697E-07 0.887E-04 0.46 13.4 T 10 -128.2808880 -0.119021E-07 0.510E-04 0.46 23.3 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.018 sec * total energy : -126.6772934 Eh change -0.7302575E-04 Eh gradient norm : 0.0035542 Eh/α predicted -0.5082682E-04 ( -30.40%) displ. norm : 0.2065876 α lambda -0.7239001E-04 maximum displ.: 0.1111144 α in ANC's #5, #1, #10, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -128.2818699 -0.128282E+03 0.374E-02 0.46 0.0 T 2 -128.2818164 0.535117E-04 0.380E-02 0.46 1.0 T 3 -128.2817576 0.588007E-04 0.486E-02 0.46 1.0 T 4 -128.2818663 -0.108661E-03 0.176E-02 0.46 1.0 T 5 -128.2818750 -0.872787E-05 0.680E-03 0.46 1.7 T 6 -128.2818766 -0.164710E-05 0.254E-03 0.46 4.7 T 7 -128.2818768 -0.129749E-06 0.118E-03 0.46 10.1 T 8 -128.2818768 -0.179051E-07 0.884E-04 0.46 13.4 T 9 -128.2818768 0.131400E-07 0.896E-04 0.46 13.2 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.018 sec * total energy : -126.6773451 Eh change -0.5171999E-04 Eh gradient norm : 0.0023582 Eh/α predicted -0.3774048E-04 ( -27.03%) displ. norm : 0.1458824 α lambda -0.4230002E-04 maximum displ.: 0.0799666 α in ANC's #5, #1, #10, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -128.2825701 -0.128283E+03 0.243E-02 0.46 0.0 T 2 -128.2825633 0.682150E-05 0.177E-02 0.46 1.0 T 3 -128.2825184 0.448861E-04 0.266E-02 0.46 1.0 T 4 -128.2825663 -0.478614E-04 0.148E-02 0.46 1.0 T 5 -128.2825713 -0.505901E-05 0.499E-03 0.46 2.4 T 6 -128.2825719 -0.623137E-06 0.368E-03 0.46 3.2 T 7 -128.2825727 -0.808383E-06 0.101E-03 0.46 11.8 T 8 -128.2825727 0.106131E-07 0.898E-04 0.46 13.2 T 9 -128.2825727 0.630394E-10 0.752E-04 0.46 15.8 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.018 sec * total energy : -126.6773777 Eh change -0.3261333E-04 Eh gradient norm : 0.0016861 Eh/α predicted -0.2160040E-04 ( -33.77%) displ. norm : 0.1983228 α lambda -0.3786239E-04 maximum displ.: 0.1190478 α in ANC's #1, #5, #3, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -128.2829680 -0.128283E+03 0.351E-02 0.46 0.0 T 2 -128.2828277 0.140243E-03 0.471E-02 0.45 1.0 T 3 -128.2829288 -0.101069E-03 0.350E-02 0.46 1.0 T 4 -128.2829446 -0.158017E-04 0.297E-02 0.47 1.0 T 5 -128.2829795 -0.348963E-04 0.131E-02 0.46 1.0 T 6 -128.2829847 -0.519622E-05 0.391E-03 0.46 3.0 T 7 -128.2829853 -0.646649E-06 0.160E-03 0.46 7.4 T 8 -128.2829854 -0.322389E-07 0.129E-03 0.46 9.2 T 9 -128.2829854 -0.673315E-07 0.792E-04 0.46 15.0 T 10 -128.2829854 -0.111366E-07 0.696E-04 0.46 17.0 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.018 sec * total energy : -126.6774175 Eh change -0.3975918E-04 Eh gradient norm : 0.0022213 Eh/α predicted -0.1926279E-04 ( -51.55%) displ. norm : 0.1029625 α lambda -0.2814097E-04 maximum displ.: 0.0665937 α in ANC's #1, #5, #3, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -128.2824364 -0.128282E+03 0.214E-02 0.46 0.0 T 2 -128.2823442 0.921321E-04 0.374E-02 0.46 1.0 T 3 -128.2824354 -0.911789E-04 0.183E-02 0.46 1.0 T 4 -128.2824382 -0.273039E-05 0.166E-02 0.46 1.0 T 5 -128.2824436 -0.549435E-05 0.950E-03 0.46 1.2 T 6 -128.2824471 -0.349663E-05 0.168E-03 0.46 7.1 T 7 -128.2824472 -0.102936E-06 0.745E-04 0.46 15.9 T 8 -128.2824473 -0.184694E-07 0.567E-04 0.46 20.9 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.018 sec * total energy : -126.6774415 Eh change -0.2402341E-04 Eh gradient norm : 0.0020013 Eh/α predicted -0.1423683E-04 ( -40.74%) displ. norm : 0.1538080 α lambda -0.4396303E-04 maximum displ.: 0.0980788 α in ANC's #1, #5, #3, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -128.2817338 -0.128282E+03 0.356E-02 0.47 0.0 T 2 -128.2814348 0.298981E-03 0.648E-02 0.45 1.0 T 3 -128.2817339 -0.299092E-03 0.317E-02 0.46 1.0 T 4 -128.2817502 -0.163164E-04 0.241E-02 0.47 1.0 T 5 -128.2817541 -0.390714E-05 0.184E-02 0.46 1.0 T 6 -128.2817695 -0.154215E-04 0.208E-03 0.46 5.7 T 7 -128.2817696 -0.976263E-07 0.134E-03 0.46 8.9 T 8 -128.2817698 -0.142639E-06 0.771E-04 0.46 15.4 T 9 -128.2817698 -0.308908E-07 0.425E-04 0.46 27.9 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.018 sec * total energy : -126.6774765 Eh change -0.3499283E-04 Eh gradient norm : 0.0017206 Eh/α predicted -0.2250380E-04 ( -35.69%) displ. norm : 0.2596849 α lambda -0.3764488E-04 maximum displ.: 0.1681091 α in ANC's #1, #5, #3, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -128.2809348 -0.128281E+03 0.577E-02 0.47 0.0 T 2 -128.2803870 0.547761E-03 0.934E-02 0.45 1.0 T 3 -128.2809225 -0.535480E-03 0.489E-02 0.47 1.0 T 4 -128.2809513 -0.288254E-04 0.431E-02 0.47 1.0 T 5 -128.2809683 -0.170018E-04 0.317E-02 0.46 1.0 T 6 -128.2810167 -0.484119E-04 0.315E-03 0.46 3.8 T 7 -128.2810169 -0.130123E-06 0.224E-03 0.46 5.3 T 8 -128.2810172 -0.377926E-06 0.136E-03 0.46 8.7 T 9 -128.2810173 -0.882505E-07 0.822E-04 0.46 14.4 T 10 -128.2810173 -0.295225E-08 0.656E-04 0.46 18.1 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.018 sec * total energy : -126.6775146 Eh change -0.3811835E-04 Eh gradient norm : 0.0018794 Eh/α predicted -0.1938775E-04 ( -49.14%) displ. norm : 0.1531195 α lambda -0.2053423E-04 maximum displ.: 0.1018937 α in ANC's #1, #5, #3, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -128.2812018 -0.128281E+03 0.316E-02 0.47 0.0 T 2 -128.2810832 0.118585E-03 0.494E-02 0.46 1.0 T 3 -128.2812167 -0.133499E-03 0.196E-02 0.47 1.0 T 4 -128.2812081 0.864693E-05 0.249E-02 0.47 1.0 T 5 -128.2812069 0.113472E-05 0.154E-02 0.47 1.0 T 6 -128.2812245 -0.176249E-04 0.221E-03 0.47 5.4 T 7 -128.2812246 -0.104213E-06 0.139E-03 0.47 8.5 T 8 -128.2812248 -0.127158E-06 0.784E-04 0.47 15.1 T 9 -128.2812248 -0.197440E-07 0.563E-04 0.47 21.1 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.018 sec * total energy : -126.6775393 Eh change -0.2472348E-04 Eh gradient norm : 0.0016751 Eh/α predicted -0.1037536E-04 ( -58.03%) displ. norm : 0.2112635 α lambda -0.3203693E-04 maximum displ.: 0.1375375 α in ANC's #1, #5, #3, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -128.2824596 -0.128282E+03 0.413E-02 0.47 0.0 T 2 -128.2823332 0.126402E-03 0.645E-02 0.46 1.0 T 3 -128.2824489 -0.115715E-03 0.282E-02 0.47 1.0 T 4 -128.2823276 0.121256E-03 0.441E-02 0.47 1.0 T 5 -128.2824730 -0.145394E-03 0.181E-02 0.47 1.0 T 6 -128.2824793 -0.628674E-05 0.176E-03 0.47 6.7 T 7 -128.2824793 0.382386E-09 0.160E-03 0.47 7.4 T 8 -128.2824794 -0.123287E-06 0.976E-04 0.47 12.2 T 9 -128.2824795 -0.307689E-07 0.663E-04 0.47 17.9 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.018 sec * total energy : -126.6775735 Eh change -0.3417838E-04 Eh gradient norm : 0.0014054 Eh/α predicted -0.1633837E-04 ( -52.20%) displ. norm : 0.2141921 α lambda -0.2469968E-04 maximum displ.: 0.1401528 α in ANC's #1, #5, #3, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -128.2822898 -0.128282E+03 0.418E-02 0.47 0.0 T 2 -128.2821353 0.154513E-03 0.704E-02 0.46 1.0 T 3 -128.2822810 -0.145777E-03 0.275E-02 0.47 1.0 T 4 -128.2820754 0.205658E-03 0.503E-02 0.47 1.0 T 5 -128.2823082 -0.232818E-03 0.152E-02 0.47 1.0 T 6 -128.2823109 -0.273654E-05 0.192E-03 0.47 6.2 T 7 -128.2823110 -0.583007E-07 0.148E-03 0.47 8.0 T 8 -128.2823110 -0.263709E-07 0.111E-03 0.47 10.7 T 9 -128.2823110 -0.178433E-07 0.851E-04 0.47 13.9 T 10 -128.2823111 -0.249824E-07 0.535E-04 0.47 22.2 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.018 sec * total energy : -126.6776017 Eh change -0.2812869E-04 Eh gradient norm : 0.0016051 Eh/α predicted -0.1260513E-04 ( -55.19%) displ. norm : 0.1781264 α lambda -0.1843785E-04 maximum displ.: 0.1173979 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -128.2822423 -0.128282E+03 0.322E-02 0.47 0.0 T 2 -128.2821579 0.843971E-04 0.538E-02 0.47 1.0 T 3 -128.2822307 -0.727129E-04 0.224E-02 0.47 1.0 T 4 -128.2821031 0.127570E-03 0.390E-02 0.47 1.0 T 5 -128.2822501 -0.146980E-03 0.105E-02 0.47 1.1 T 6 -128.2822525 -0.241677E-05 0.182E-03 0.47 6.5 T 7 -128.2822526 -0.103899E-06 0.976E-04 0.47 12.2 T 8 -128.2822526 0.833637E-09 0.838E-04 0.47 14.2 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.018 sec * total energy : -126.6776227 Eh change -0.2104537E-04 Eh gradient norm : 0.0013541 Eh/α predicted -0.9351977E-05 ( -55.56%) displ. norm : 0.1582531 α lambda -0.1732933E-04 maximum displ.: 0.1049797 α in ANC's #1, #3, #10, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -128.2822277 -0.128282E+03 0.296E-02 0.47 0.0 T 2 -128.2822002 0.274720E-04 0.419E-02 0.47 1.0 T 3 -128.2822123 -0.120641E-04 0.219E-02 0.47 1.0 T 4 -128.2821205 0.917257E-04 0.355E-02 0.47 1.0 T 5 -128.2822309 -0.110371E-03 0.665E-03 0.47 1.8 T 6 -128.2822316 -0.733496E-06 0.226E-03 0.47 5.3 T 7 -128.2822318 -0.136050E-06 0.940E-04 0.47 12.6 T 8 -128.2822318 -0.228368E-09 0.932E-04 0.47 12.7 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.018 sec * total energy : -126.6776419 Eh change -0.1917576E-04 Eh gradient norm : 0.0009178 Eh/α predicted -0.8765400E-05 ( -54.29%) displ. norm : 0.1572491 α lambda -0.1502566E-04 maximum displ.: 0.1008401 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -128.2817946 -0.128282E+03 0.307E-02 0.47 0.0 T 2 -128.2816621 0.132513E-03 0.582E-02 0.47 1.0 T 3 -128.2817818 -0.119665E-03 0.222E-02 0.47 1.0 T 4 -128.2817428 0.389474E-04 0.282E-02 0.47 1.0 T 5 -128.2818043 -0.614921E-04 0.539E-03 0.47 2.2 T 6 -128.2818051 -0.802107E-06 0.272E-03 0.47 4.4 T 7 -128.2818053 -0.145111E-06 0.120E-03 0.47 9.9 T 8 -128.2818053 -0.886649E-08 0.998E-04 0.47 11.9 T 9 -128.2818053 -0.731330E-08 0.963E-04 0.47 12.3 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.018 sec * total energy : -126.6776575 Eh change -0.1560873E-04 Eh gradient norm : 0.0012754 Eh/α predicted -0.7596002E-05 ( -51.33%) displ. norm : 0.1510853 α lambda -0.1126045E-04 maximum displ.: 0.0951829 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -128.2817632 -0.128282E+03 0.277E-02 0.47 0.0 T 2 -128.2817491 0.141545E-04 0.242E-02 0.48 1.0 T 3 -128.2817023 0.467998E-04 0.281E-02 0.47 1.0 T 4 -128.2817294 -0.270937E-04 0.315E-02 0.47 1.0 T 5 -128.2817648 -0.354976E-04 0.584E-03 0.47 2.0 T 6 -128.2817662 -0.133490E-05 0.225E-03 0.47 5.3 T 7 -128.2817662 -0.344062E-07 0.845E-04 0.47 14.1 T 8 -128.2817662 -0.131077E-07 0.674E-04 0.47 17.6 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.018 sec * total energy : -126.6776686 Eh change -0.1110483E-04 Eh gradient norm : 0.0010261 Eh/α predicted -0.5687992E-05 ( -48.78%) displ. norm : 0.1090020 α lambda -0.7156774E-05 maximum displ.: 0.0675301 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -128.2816645 -0.128282E+03 0.222E-02 0.48 0.0 T 2 -128.2816530 0.114137E-04 0.270E-02 0.47 1.0 T 3 -128.2816567 -0.369817E-05 0.172E-02 0.48 1.0 T 4 -128.2816113 0.454250E-04 0.261E-02 0.48 1.0 T 5 -128.2816654 -0.541152E-04 0.790E-03 0.47 1.5 T 6 -128.2816666 -0.122021E-05 0.160E-03 0.48 7.4 T 7 -128.2816667 -0.487568E-07 0.839E-04 0.48 14.1 T 8 -128.2816667 -0.262676E-08 0.753E-04 0.47 15.8 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.018 sec * total energy : -126.6776760 Eh change -0.7410100E-05 Eh gradient norm : 0.0011013 Eh/α predicted -0.3598380E-05 ( -51.44%) displ. norm : 0.1044169 α lambda -0.6875592E-05 maximum displ.: 0.0617656 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -128.2821134 -0.128282E+03 0.208E-02 0.48 0.0 T 2 -128.2820867 0.267222E-04 0.212E-02 0.47 1.0 T 3 -128.2820580 0.286826E-04 0.289E-02 0.48 1.0 T 4 -128.2821112 -0.531979E-04 0.157E-02 0.48 1.0 T 5 -128.2821137 -0.251204E-05 0.885E-03 0.47 1.3 T 6 -128.2821165 -0.279399E-05 0.123E-03 0.48 9.6 T 7 -128.2821165 -0.138265E-07 0.801E-04 0.48 14.8 T 8 -128.2821165 -0.890498E-08 0.670E-04 0.48 17.7 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.018 sec * total energy : -126.6776829 Eh change -0.6883740E-05 Eh gradient norm : 0.0006100 Eh/α predicted -0.3459307E-05 ( -49.75%) displ. norm : 0.0763541 α lambda -0.4613828E-05 maximum displ.: 0.0423420 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -128.2819931 -0.128282E+03 0.162E-02 0.48 0.0 T 2 -128.2819849 0.820258E-05 0.149E-02 0.47 1.0 T 3 -128.2819820 0.286390E-05 0.157E-02 0.48 1.0 T 4 -128.2819856 -0.355858E-05 0.154E-02 0.48 1.0 T 5 -128.2819899 -0.434403E-05 0.856E-03 0.48 1.4 T 6 -128.2819950 -0.510363E-05 0.115E-03 0.48 10.3 T 7 -128.2819951 -0.254388E-07 0.706E-04 0.48 16.8 T 8 -128.2819951 -0.246065E-07 0.494E-04 0.48 24.0 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.018 sec * total energy : -126.6776877 Eh change -0.4830657E-05 Eh gradient norm : 0.0007240 Eh/α predicted -0.2315072E-05 ( -52.08%) displ. norm : 0.0739451 α lambda -0.4501406E-05 maximum displ.: 0.0366744 α in ANC's #3, #1, #6, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 41 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0241979 Eh -15.1844 kcal/mol total RMSD : 0.5944216 a0 0.3146 Å total power (kW/mol): -1.5495485 (step) -12.0209 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 5.285 sec optimizer setup ... 0 min, 0.001 sec ( 0.021%) model hessian ... 0 min, 0.117 sec ( 2.215%) ANC generation ... 0 min, 0.010 sec ( 0.183%) coordinate transformation ... 0 min, 0.003 sec ( 0.058%) single point calculation ... 0 min, 5.124 sec ( 96.950%) optimization log ... 0 min, 0.010 sec ( 0.198%) hessian update ... 0 min, 0.003 sec ( 0.063%) rational function ... 0 min, 0.009 sec ( 0.166%) ================ final structure: ================ 71 xtb: 6.5.1 (b24c23e) N -3.39068938510611 -4.21468104830771 1.81881333728058 C -3.93550709918341 -5.09571215721297 0.80745691181781 C -3.98005559500848 -6.51225035342098 1.40354384311981 N -3.09311258450022 -6.50750981394485 2.57154757875197 C -3.28254856057831 -7.69438590339975 3.41172400581172 C -4.59080129102020 -7.51588523332271 4.18157824454777 N -4.91251726758325 -6.10268176084483 4.16513062260336 Mo -3.62993601460380 -4.64708663295647 3.75370121148488 N -1.79597089666792 -5.23435579353549 4.24313226151855 C -0.87101673209202 -5.85276117304288 3.31613317961108 C -1.68631701409310 -6.42370038755821 2.14879246959787 H -0.31361351060003 -6.64712518300414 3.82754498809394 H -0.14993243631166 -5.10741024833159 2.95685442065515 H -1.32086277866067 -7.41709803504801 1.86644189136154 H -1.59775004479275 -5.76933691594858 1.28109275290005 H -5.40405999149310 -8.08434378259749 3.71277719664670 H -4.48076070985299 -7.86980574418972 5.21533465790485 H -3.30380988613388 -8.60140880637371 2.79708351924097 H -2.44645187610825 -7.76349405708452 4.11157831789585 H -3.32064264616588 -5.08320535524761 -0.09770659832450 H -4.93989588604473 -4.74631559123484 0.53749119164304 H -3.64682254353715 -7.25684850937855 0.67120857771835 H -4.99434335439615 -6.76214859766960 1.72336986879427 C -2.78413707749819 -3.08660178137921 1.43173740870117 C -2.51014805887000 -2.65250211180942 0.11158415357915 C -1.87539600889146 -1.46139276734420 -0.09958117889101 C -1.52695432893938 -0.62220849218674 0.97398801295257 C -1.76562044036695 -1.01194238289060 2.26003455006357 C -2.34780242356465 -2.27295238923457 2.52254978426400 N -2.68831837660922 -2.74167857401228 3.73455214707583 C -2.16803132889010 -2.16062690644848 4.84089805883721 C -0.85660548569034 -1.76742376318465 5.07797828688834 O -0.37310663307262 -1.19148738454132 6.03086490920772 Cl 0.34197725202416 -2.41561889289991 3.86073485341907 C -6.16822481460622 -5.78034219193491 4.57219829521882 C -7.14366840301439 -6.62622364152386 5.11917100062359 C -8.38321567149607 -6.11609979059736 5.43986777113725 C -8.68814854257690 -4.77527237794844 5.21240049412542 C -7.74249123030412 -3.92142009991328 4.68636373506256 C -6.46819493779935 -4.41070710466668 4.37812723638881 N -5.42991878940273 -3.71032885371590 3.82605917543909 C -5.52759163692685 -2.34759953215324 3.84082629927627 C -5.18457498531343 -1.58310688314913 2.74064666728729 O -4.94647094776741 -1.87229570027837 1.58841800493860 Cl -5.21087088990675 0.21014773607779 3.15921967106169 C -1.32487286314250 -4.93465153266496 5.46906561143456 C 0.01068588881627 -5.02570207645929 5.90962078761005 C 0.33918167704195 -4.63886816312959 7.18347228558792 C -0.63417796756290 -4.13463287082579 8.05511863669030 C -1.94453954815814 -4.05971511434451 7.66425909814669 C -2.32403599597933 -4.48800893050058 6.37797009459721 N -3.57810576916175 -4.43292038330697 5.86369535690961 C -4.63741956344966 -4.34871094770601 6.70306153282181 C -4.73380433542369 -5.04732041847628 7.91062456429805 O -4.04916075979022 -5.89253397741033 8.43760422045318 Cl -6.30695414443416 -4.60969232132143 8.74730780662787 H -2.83035781335145 -3.23345179036293 -0.73736577927446 H -1.67237768145230 -1.13173678553573 -1.10701816056050 H -1.09729637684970 0.34781329605616 0.77563767307991 H -1.55183848653604 -0.34865765475118 3.08693904007230 H -2.82534662195271 -2.04300273716194 5.69652450625821 H -6.93452975123935 -7.66658824603172 5.30809519148939 H -9.13172331230390 -6.76567837439745 5.86674923543150 H -9.67249367246655 -4.40152668210164 5.44804366183322 H -7.98802840689554 -2.88930234178389 4.48555085669213 H -5.98388481421004 -1.85617263361018 4.69460954796908 H 0.78749875157033 -5.35220091843810 5.23784239610628 H 1.36612951596212 -4.68979666045126 7.51095223508632 H -0.34469922288856 -3.78231677529739 9.03280590727982 H -2.68664293705441 -3.62971656747215 8.32044590544361 H -5.50530492507211 -3.79526342312311 6.37982600058496 Bond Distances (Angstroems) --------------------------- N1-C2=1.4477 N1-Mo8=1.9970 N1-C24=1.3380 C2-N1=1.4477 C2-C3=1.5375 C2-H20=1.0943 C2-H21=1.0972 C3-C2=1.5375 C3-N4=1.4666 C3-H22=1.0963 C3-H23=1.0925 N4-C3=1.4666 N4-C5=1.4664 N4-Mo8=2.2687 N4-C11=1.4713 C5-N4=1.4664 C5-C6=1.5284 C5-H18=1.0959 C5-H19=1.0925 C6-C5=1.5284 C6-N7=1.4495 C6-H16=1.0974 C6-H17=1.0982 N7-C6=1.4495 N7-Mo8=1.9832 N7-C35=1.3588 Mo8-N1=1.9970 Mo8-N4=2.2687 Mo8-N7=1.9832 Mo8-N9=1.9869 Mo8-N30=2.1255 Mo8-N41=2.0304 Mo8-N52=2.1215 N9-Mo8=1.9869 N9-C10=1.4482 N9-C46=1.3471 C10-N9=1.4482 C10-C11=1.5341 C10-H12=1.0969 C10-H13=1.0975 C11-N4=1.4713 C11-C10=1.5341 C11-H14=1.0955 C11-H15=1.0904 H12-C10=1.0969 H13-C10=1.0975 H14-C11=1.0955 H15-C11=1.0904 H16-C6=1.0974 H17-C6=1.0982 H18-C5=1.0959 H19-C5=1.0925 H20-C2=1.0943 H21-C2=1.0972 H22-C3=1.0963 H23-C3=1.0925 C24-N1=1.3380 C24-C25=1.4164 C24-C29=1.4291 C25-C24=1.4164 C25-C26=1.3661 C25-H57=1.0774 C26-C25=1.3661 C26-C27=1.4065 C26-H58=1.0793 C27-C26=1.4065 C27-C28=1.3648 C27-H59=1.0793 C28-C27=1.3648 C28-C29=1.4135 C28-H60=1.0814 C29-C24=1.4291 C29-C28=1.4135 C29-N30=1.3434 N30-Mo8=2.1255 N30-C29=1.3434 N30-C31=1.3536 C31-N30=1.3536 C31-C32=1.3895 C31-H61=1.0854 C32-C31=1.3895 C32-O33=1.2139 C32-Cl34=1.8271 O33-C32=1.2139 Cl34-C32=1.8271 C35-N7=1.3588 C35-C36=1.4022 C35-C40=1.4155 C36-C35=1.4022 C36-C37=1.3782 C36-H62=1.0779 C37-C36=1.3782 C37-C38=1.3938 C37-H63=1.0791 C38-C37=1.3938 C38-C39=1.3784 C38-H64=1.0790 C39-C38=1.3784 C39-C40=1.3994 C39-H65=1.0798 C40-C35=1.4155 C40-C39=1.3994 C40-N41=1.3687 N41-Mo8=2.0304 N41-C40=1.3687 N41-C42=1.3663 C42-N41=1.3663 C42-C43=1.3829 C42-H66=1.0857 C43-C42=1.3829 C43-O44=1.2116 C43-Cl45=1.8416 O44-C43=1.2116 Cl45-C43=1.8416 C46-N9=1.3471 C46-C47=1.4093 C46-C51=1.4226 C47-C46=1.4093 C47-C48=1.3712 C47-H67=1.0776 C48-C47=1.3712 C48-C49=1.4005 C48-H68=1.0791 C49-C48=1.4005 C49-C50=1.3695 C49-H69=1.0788 C50-C49=1.3695 C50-C51=1.4078 C50-H70=1.0799 C51-C46=1.4226 C51-C50=1.4078 C51-N52=1.3565 N52-Mo8=2.1215 N52-C51=1.3565 N52-C53=1.3542 C53-N52=1.3542 C53-C54=1.3984 C53-H71=1.0789 C54-C53=1.3984 C54-O55=1.2086 C54-Cl56=1.8348 O55-C54=1.2086 Cl56-C54=1.8348 H57-C25=1.0774 H58-C26=1.0793 H59-C27=1.0793 H60-C28=1.0814 H61-C31=1.0854 H62-C36=1.0779 H63-C37=1.0791 H64-C38=1.0790 H65-C39=1.0798 H66-C42=1.0857 H67-C47=1.0776 H68-C48=1.0791 H69-C49=1.0788 H70-C50=1.0799 H71-C53=1.0789 C H Rav=1.0868 sigma=0.0081 Rmin=1.0774 Rmax=1.0982 27 C C Rav=1.4132 sigma=0.0487 Rmin=1.3648 Rmax=1.5375 24 N C Rav=1.3958 sigma=0.0520 Rmin=1.3380 Rmax=1.4713 15 O C Rav=1.2114 sigma=0.0021 Rmin=1.2086 Rmax=1.2139 3 Cl C Rav=1.8345 sigma=0.0059 Rmin=1.8271 Rmax=1.8416 3 Mo N Rav=2.0733 sigma=0.0974 Rmin=1.9832 Rmax=2.2687 7 selected bond angles (degree) -------------------- Mo8-N1-C2=120.00 C24-N1-C2=118.79 C24-N1-Mo8=121.14 C3-C2-N1=107.50 H20-C2-N1=111.07 H20-C2-C3=110.33 H21-C2-N1=108.82 H21-C2-C3=111.24 H21-C2-H20=107.89 N4-C3-C2=106.75 H22-C3-C2=110.98 H22-C3-N4=110.51 H23-C3-C2=110.56 H23-C3-N4=109.21 H23-C3-H22=108.81 C5-N4-C3=112.06 Mo8-N4-C3=105.93 Mo8-N4-C5=109.55 C11-N4-C3=110.46 C11-N4-C5=109.53 C11-N4-Mo8=109.22 C6-C5-N4=107.74 H18-C5-N4=110.55 H18-C5-C6=111.26 H19-C5-N4=108.62 H19-C5-C6=109.86 H19-C5-H18=108.77 N7-C6-C5=107.35 H16-C6-C5=111.02 H16-C6-N7=109.62 H17-C6-C5=110.53 H17-C6-N7=110.31 H17-C6-H16=108.03 Mo8-N7-C6=125.06 C35-N7-C6=115.66 C35-N7-Mo8=119.06 N4-Mo8-N1= 69.17 N7-Mo8-N1=115.94 N7-Mo8-N4= 70.08 N9-Mo8-N1=101.07 N9-Mo8-N4= 70.58 N9-Mo8-N7=109.20 N30-Mo8-N1= 75.17 N30-Mo8-N4=128.73 N30-Mo8-N7=161.15 N30-Mo8-N9= 81.85 N41-Mo8-N1= 92.34 N41-Mo8-N4=127.35 N41-Mo8-N7= 75.99 N41-Mo8-N9=161.06 N41-Mo8-N30= 88.82 N52-Mo8-N1=159.86 N52-Mo8-N4=126.53 N52-Mo8-N7= 83.31 N52-Mo8-N9= 76.25 N52-Mo8-N30= 84.70 N52-Mo8-N41= 86.54 C10-N9-Mo8=123.92 C46-N9-Mo8=118.76 C46-N9-C10=117.01 C11-C10-N9=107.85 H12-C10-N9=109.59 H12-C10-C11=110.81 H13-C10-N9=109.83 H13-C10-C11=110.66 H13-C10-H12=108.09 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=331.96 C3-C2-N1-C24=154.95 H20-C2-N1-Mo8=211.17 H20-C2-N1-C24= 34.16 H21-C2-N1-Mo8= 92.54 H21-C2-N1-C24=275.54 N4-C3-C2-N1=342.85 N4-C3-C2-H20=104.10 N4-C3-C2-H21=223.80 H22-C3-C2-N1=222.36 H22-C3-C2-H20=343.62 H22-C3-C2-H21=103.32 H23-C3-C2-N1=101.53 H23-C3-C2-H20=222.78 H23-C3-C2-H21=342.49 C5-N4-C3-C2=166.60 C5-N4-C3-H22=287.38 C5-N4-C3-H23= 47.04 Mo8-N4-C3-C2= 47.18 Mo8-N4-C3-H22=167.97 Mo8-N4-C3-H23=287.63 C11-N4-C3-C2=289.02 C11-N4-C3-H22= 49.80 C11-N4-C3-H23=169.46 C6-C5-N4-C3=285.14 C6-C5-N4-Mo8= 42.41 C6-C5-N4-C11=162.19 H18-C5-N4-C3= 46.90 H18-C5-N4-Mo8=164.18 H18-C5-N4-C11=283.95 H19-C5-N4-C3=166.18 H19-C5-N4-Mo8=283.45 H19-C5-N4-C11= 43.23 N7-C6-C5-N4=340.64 N7-C6-C5-H18=219.32 N7-C6-C5-H19= 98.81 H16-C6-C5-N4=100.43 H16-C6-C5-H18=339.11 H16-C6-C5-H19=218.60 H17-C6-C5-N4=220.29 H17-C6-C5-H18= 98.97 H17-C6-C5-H19=338.46 Mo8-N7-C6-C5=342.12 Mo8-N7-C6-H16=221.44 Mo8-N7-C6-H17=102.61 C35-N7-C6-C5=167.65 C35-N7-C6-H16= 46.98 C35-N7-C6-H17=288.15 N4-Mo8-N1-C2= 42.56 N4-Mo8-N1-C24=219.49 N7-Mo8-N1-C2=348.75 N7-Mo8-N1-C24=165.69 N9-Mo8-N1-C2=106.65 N9-Mo8-N1-C24=283.59 N30-Mo8-N1-C2=185.04 N30-Mo8-N1-C24= 1.98 N41-Mo8-N1-C2=273.20 N41-Mo8-N1-C24= 90.14 N52-Mo8-N1-C2=186.87 N52-Mo8-N1-C24= 3.81 N1-Mo8-N4-C3=311.96 N1-Mo8-N4-C5=190.90 N1-Mo8-N4-C11= 70.94 N7-Mo8-N4-C3= 81.43 N7-Mo8-N4-C5=320.38 N7-Mo8-N4-C11=200.42 N9-Mo8-N4-C3=201.34 N9-Mo8-N4-C5= 80.29 N9-Mo8-N4-C11=320.33 N30-Mo8-N4-C3=262.96 N30-Mo8-N4-C5=141.91 N30-Mo8-N4-C11= 21.95 N41-Mo8-N4-C3= 28.34 N41-Mo8-N4-C5=267.29 N41-Mo8-N4-C11=147.32 N52-Mo8-N4-C3=146.43 N52-Mo8-N4-C5= 25.38 N52-Mo8-N4-C11=265.41 N1-Mo8-N7-C6= 85.66 N1-Mo8-N7-C35=259.95 N4-Mo8-N7-C6= 32.31 N4-Mo8-N7-C35=206.60 N9-Mo8-N7-C6=332.35 N9-Mo8-N7-C35=146.65 N30-Mo8-N7-C6=208.60 N30-Mo8-N7-C35= 22.90 N41-Mo8-N7-C6=171.38 N41-Mo8-N7-C35=345.68 N52-Mo8-N7-C6=259.47 N52-Mo8-N7-C35= 73.76 C10-N9-Mo8-N1=330.88 C10-N9-Mo8-N4= 33.93 C10-N9-Mo8-N7= 93.58 C10-N9-Mo8-N30=257.83 C10-N9-Mo8-N41=196.58 C10-N9-Mo8-N52=171.33 C46-N9-Mo8-N1=144.37 C46-N9-Mo8-N4=207.42 C46-N9-Mo8-N7=267.06 C46-N9-Mo8-N30= 71.32 C46-N9-Mo8-N41= 10.07 C46-N9-Mo8-N52=344.81 C11-C10-N9-Mo8=339.34 C11-C10-N9-C46=165.75 H12-C10-N9-Mo8=218.62 H12-C10-N9-C46= 45.03 H13-C10-N9-Mo8=100.02 H13-C10-N9-C46=286.43 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 227 : : # atomic orbitals 223 : : # shells 119 : : # electrons 227 : : 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 -128.2819951 -0.128282E+03 0.369E-04 0.48 0.0 T 2 -128.2819951 0.374447E-08 0.501E-04 0.48 23.7 T 3 -128.2819951 -0.333651E-08 0.313E-04 0.48 37.9 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0674953 -29.0480 ... ... ... ... 108 2.0000 -0.4121536 -11.2153 109 2.0000 -0.4092382 -11.1359 110 2.0000 -0.3981830 -10.8351 111 2.0000 -0.3927454 -10.6871 112 2.0000 -0.3871347 -10.5345 113 1.9582 -0.3629234 -9.8756 114 1.0417 -0.3569738 -9.7138 (HOMO) 115 0.0001 -0.3394733 -9.2375 (LUMO) 116 -0.3099514 -8.4342 117 -0.3062044 -8.3322 118 -0.2712499 -7.3811 119 -0.2402898 -6.5386 ... ... ... 223 1.8379836 50.0141 ------------------------------------------------------------- HL-Gap 0.0175005 Eh 0.4762 eV Fermi-level -0.3540856 Eh -9.6352 eV SCC (total) 0 d, 0 h, 0 min, 0.057 sec SCC setup ... 0 min, 0.001 sec ( 2.195%) Dispersion ... 0 min, 0.001 sec ( 2.366%) classical contributions ... 0 min, 0.000 sec ( 0.126%) integral evaluation ... 0 min, 0.007 sec ( 11.542%) iterations ... 0 min, 0.029 sec ( 51.032%) molecular gradient ... 0 min, 0.018 sec ( 30.944%) printout ... 0 min, 0.001 sec ( 1.686%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -126.677687718782 Eh :: :: total w/o Gsasa/hb -126.645289675461 Eh :: :: gradient norm 0.000732413943 Eh/a0 :: :: HOMO-LUMO gap 0.476212798956 eV :: ::.................................................:: :: SCC energy -128.281995087814 Eh :: :: -> isotropic ES 0.214355635427 Eh :: :: -> anisotropic ES -0.018036929393 Eh :: :: -> anisotropic XC 0.046758419805 Eh :: :: -> dispersion -0.138666676611 Eh :: :: -> Gsolv -0.081134888190 Eh :: :: -> Gelec -0.048736844869 Eh :: :: -> Gsasa -0.036921923193 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.596826619450 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000436 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00073 estimated CPU time 22.35 min estimated wall time 1.86 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 16.69 19.23 29.36 35.18 44.68 47.25 eigval : 48.57 60.66 65.92 70.57 77.72 82.44 eigval : 88.32 99.48 119.41 128.05 135.01 141.85 eigval : 150.79 151.70 159.62 164.36 170.47 180.99 eigval : 192.32 208.01 209.68 214.04 224.46 231.92 eigval : 244.07 249.68 265.59 283.57 296.62 301.27 eigval : 307.26 309.43 329.30 336.57 347.75 362.15 eigval : 367.47 377.85 386.99 388.70 392.49 401.68 eigval : 403.34 407.88 430.84 454.37 457.97 477.57 eigval : 481.67 493.30 496.13 499.64 502.65 509.62 eigval : 516.06 520.22 528.55 533.37 543.06 546.87 eigval : 551.25 559.71 577.88 581.87 589.56 597.35 eigval : 614.16 639.42 644.66 681.19 683.46 692.00 eigval : 695.13 699.11 714.25 722.22 744.97 758.67 eigval : 763.92 766.18 774.99 818.04 837.29 843.00 eigval : 850.92 852.98 853.83 858.79 863.45 869.43 eigval : 877.52 885.45 896.69 899.40 905.88 906.99 eigval : 916.62 918.80 925.39 950.89 992.91 1004.03 eigval : 1034.58 1051.30 1055.17 1071.61 1073.67 1079.22 eigval : 1082.79 1084.20 1085.67 1093.87 1099.63 1105.35 eigval : 1115.91 1129.57 1135.71 1149.53 1154.58 1159.13 eigval : 1173.34 1178.61 1180.60 1183.99 1187.79 1192.78 eigval : 1194.79 1203.58 1214.58 1218.95 1228.51 1231.37 eigval : 1237.89 1240.96 1249.95 1280.89 1301.19 1307.45 eigval : 1309.17 1311.66 1315.98 1318.31 1320.38 1324.64 eigval : 1329.11 1333.40 1337.92 1342.59 1344.52 1356.26 eigval : 1367.75 1383.18 1390.32 1416.41 1421.04 1427.57 eigval : 1441.41 1444.79 1445.60 1452.10 1459.40 1460.96 eigval : 1464.73 1474.87 1478.14 1525.43 1532.64 1550.95 eigval : 1564.48 1577.23 1585.28 1665.10 1673.15 1710.83 eigval : 2894.60 2904.93 2911.82 2915.01 2921.87 2930.03 eigval : 2936.07 2940.61 2947.10 2979.12 2981.89 3002.36 eigval : 3006.36 3012.76 3064.97 3081.65 3084.77 3086.27 eigval : 3089.20 3091.66 3093.38 3097.82 3101.09 3103.85 eigval : 3110.92 3111.37 3115.14 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0674953 -29.0480 ... ... ... ... 102 2.0000 -0.4342428 -11.8163 103 2.0000 -0.4325454 -11.7702 104 2.0000 -0.4318871 -11.7522 105 2.0000 -0.4285093 -11.6603 106 2.0000 -0.4266282 -11.6091 107 2.0000 -0.4163133 -11.3285 108 2.0000 -0.4121534 -11.2153 109 2.0000 -0.4092379 -11.1359 110 2.0000 -0.3981829 -10.8351 111 2.0000 -0.3927450 -10.6871 112 2.0000 -0.3871344 -10.5345 113 1.9582 -0.3629228 -9.8756 114 1.0417 -0.3569731 -9.7137 (HOMO) 115 0.0001 -0.3394730 -9.2375 (LUMO) 116 -0.3099512 -8.4342 117 -0.3062041 -8.3322 118 -0.2712499 -7.3811 119 -0.2402897 -6.5386 120 -0.2376172 -6.4659 121 -0.2352063 -6.4003 122 -0.2293437 -6.2408 123 -0.2280336 -6.2051 124 -0.2240364 -6.0963 125 -0.2107322 -5.7343 ... ... ... 223 1.8379836 50.0141 ------------------------------------------------------------- HL-Gap 0.0175001 Eh 0.4762 eV Fermi-level -0.3540851 Eh -9.6351 eV # Z covCN q C6AA α(0) 1 7 N 2.698 -0.181 24.920 7.414 2 6 C 3.830 -0.009 20.718 6.476 3 6 C 3.824 -0.034 21.157 6.545 4 7 N 3.517 -0.086 22.901 7.108 5 6 C 3.802 -0.030 21.105 6.541 6 6 C 3.806 -0.001 20.594 6.460 7 7 N 2.701 -0.211 25.598 7.514 8 42 Mo 7.132 0.558 360.361 39.044 9 7 N 2.696 -0.207 25.499 7.500 10 6 C 3.808 -0.005 20.663 6.471 11 6 C 3.804 -0.034 21.179 6.552 12 1 H 0.924 0.086 1.920 2.167 13 1 H 0.924 0.093 1.851 2.128 14 1 H 0.924 0.110 1.695 2.036 15 1 H 0.924 0.099 1.798 2.097 16 1 H 0.924 0.089 1.888 2.149 17 1 H 0.923 0.083 1.946 2.182 18 1 H 0.924 0.109 1.706 2.043 19 1 H 0.924 0.098 1.801 2.099 20 1 H 0.924 0.091 1.867 2.137 21 1 H 0.924 0.102 1.766 2.078 22 1 H 0.924 0.111 1.687 2.031 23 1 H 0.924 0.106 1.734 2.059 24 6 C 3.056 0.094 25.858 8.339 25 6 C 2.910 -0.045 29.107 8.847 26 6 C 2.916 -0.021 28.538 8.760 27 6 C 2.915 -0.028 28.689 8.783 28 6 C 2.913 -0.030 28.739 8.791 29 6 C 3.053 0.086 26.027 8.367 30 7 N 2.676 -0.129 23.797 7.245 31 6 C 2.931 -0.013 28.327 8.729 32 6 C 2.721 0.270 22.434 7.754 33 8 O 0.873 -0.454 22.789 6.401 34 17 Cl 0.935 -0.271 107.792 15.884 35 6 C 3.089 0.061 26.534 8.443 36 6 C 2.913 -0.049 29.214 8.863 37 6 C 2.918 -0.029 28.729 8.789 38 6 C 2.917 -0.031 28.763 8.795 39 6 C 2.913 -0.044 29.093 8.845 40 6 C 3.095 0.061 26.519 8.440 41 7 N 2.695 -0.154 24.335 7.327 42 6 C 2.993 -0.014 28.344 8.733 43 6 C 2.723 0.278 22.292 7.729 44 8 O 0.867 -0.400 21.675 6.242 45 17 Cl 0.943 -0.320 109.427 16.004 46 6 C 3.090 0.075 26.227 8.394 47 6 C 2.912 -0.049 29.219 8.864 48 6 C 2.917 -0.023 28.588 8.768 49 6 C 2.916 -0.027 28.682 8.782 50 6 C 2.913 -0.034 28.845 8.807 51 6 C 3.068 0.077 26.221 8.396 52 7 N 2.676 -0.137 23.974 7.272 53 6 C 2.935 -0.014 28.374 8.736 54 6 C 2.721 0.278 22.294 7.730 55 8 O 0.868 -0.409 21.851 6.267 56 17 Cl 0.951 -0.292 108.491 15.935 57 1 H 0.926 0.070 2.083 2.257 58 1 H 0.926 0.065 2.143 2.289 59 1 H 0.926 0.050 2.314 2.379 60 1 H 0.925 0.023 2.681 2.560 61 1 H 0.925 0.053 2.277 2.360 62 1 H 0.926 0.059 2.207 2.323 63 1 H 0.926 0.056 2.248 2.345 64 1 H 0.926 0.051 2.302 2.373 65 1 H 0.926 0.042 2.428 2.437 66 1 H 0.925 0.044 2.392 2.419 67 1 H 0.926 0.068 2.111 2.272 68 1 H 0.926 0.060 2.194 2.316 69 1 H 0.926 0.052 2.289 2.366 70 1 H 0.926 0.033 2.550 2.497 71 1 H 0.926 0.069 2.093 2.262 Mol. C6AA /au·bohr⁶ : 83948.697263 Mol. C8AA /au·bohr⁸ : 2504639.706158 Mol. α(0) /au : 462.343489 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 3.470 -- 24 C 1.304 2 C 0.996 8 Mo 0.871 2 6 C 3.966 -- 1 N 0.996 3 C 0.982 20 H 0.950 21 H 0.936 3 6 C 3.951 -- 2 C 0.982 4 N 0.964 22 H 0.956 23 H 0.945 4 7 N 3.555 -- 3 C 0.964 5 C 0.964 11 C 0.962 8 Mo 0.531 5 6 C 3.952 -- 6 C 0.988 4 N 0.964 18 H 0.956 19 H 0.951 6 6 C 3.971 -- 7 N 0.994 5 C 0.988 16 H 0.952 17 H 0.945 7 7 N 3.443 -- 35 C 1.212 6 C 0.994 8 Mo 0.967 8 42 Mo 6.930 -- 7 N 0.967 9 N 0.876 1 N 0.871 41 N 0.802 52 N 0.647 30 N 0.606 4 N 0.531 9 7 N 3.456 -- 46 C 1.266 10 C 0.996 8 Mo 0.876 10 6 C 3.969 -- 9 N 0.996 11 C 0.985 12 H 0.952 13 H 0.940 11 6 C 3.952 -- 10 C 0.985 4 N 0.962 14 H 0.957 15 H 0.952 12 1 H 0.990 -- 10 C 0.952 13 1 H 0.988 -- 10 C 0.940 14 1 H 0.986 -- 11 C 0.957 15 1 H 0.990 -- 11 C 0.952 16 1 H 0.989 -- 6 C 0.952 17 1 H 0.989 -- 6 C 0.945 18 1 H 0.987 -- 5 C 0.956 19 1 H 0.990 -- 5 C 0.951 20 1 H 0.988 -- 2 C 0.950 21 1 H 0.984 -- 2 C 0.936 22 1 H 0.986 -- 3 C 0.956 23 1 H 0.988 -- 3 C 0.945 24 6 C 3.954 -- 1 N 1.304 25 C 1.237 29 C 1.142 25 6 C 3.974 -- 26 C 1.566 24 C 1.237 57 H 0.957 28 C 0.110 26 6 C 3.942 -- 25 C 1.566 27 C 1.294 58 H 0.968 27 6 C 3.965 -- 28 C 1.564 26 C 1.294 59 H 0.969 28 6 C 3.980 -- 27 C 1.564 29 C 1.249 60 H 0.963 25 C 0.110 29 6 C 3.965 -- 30 N 1.284 28 C 1.249 24 C 1.142 30 7 N 3.497 -- 29 C 1.284 31 C 1.256 8 Mo 0.606 31 6 C 3.926 -- 32 C 1.310 30 N 1.256 61 H 0.919 32 6 C 3.898 -- 33 O 1.660 31 C 1.310 34 Cl 0.796 33 8 O 1.993 -- 32 C 1.660 34 Cl 0.134 34 17 Cl 1.025 -- 32 C 0.796 33 O 0.134 35 6 C 3.960 -- 36 C 1.308 7 N 1.212 40 C 1.194 36 6 C 3.967 -- 37 C 1.486 35 C 1.308 62 H 0.962 37 6 C 3.973 -- 36 C 1.486 38 C 1.375 63 H 0.969 38 6 C 3.969 -- 39 C 1.480 37 C 1.375 64 H 0.969 39 6 C 3.971 -- 38 C 1.480 40 C 1.322 65 H 0.963 40 6 C 3.956 -- 39 C 1.322 35 C 1.194 41 N 1.171 41 7 N 3.447 -- 42 C 1.202 40 C 1.171 8 Mo 0.802 42 6 C 3.818 -- 43 C 1.323 41 N 1.202 66 H 0.942 43 6 C 3.887 -- 44 O 1.660 42 C 1.323 45 Cl 0.779 44 8 O 2.035 -- 43 C 1.660 45 Cl 0.135 45 17 Cl 0.973 -- 43 C 0.779 44 O 0.135 46 6 C 3.954 -- 47 C 1.273 9 N 1.266 51 C 1.170 47 6 C 3.975 -- 48 C 1.527 46 C 1.273 67 H 0.961 50 C 0.106 48 6 C 3.961 -- 47 C 1.527 49 C 1.328 68 H 0.968 49 6 C 3.980 -- 50 C 1.531 48 C 1.328 69 H 0.968 50 6 C 3.964 -- 49 C 1.531 51 C 1.278 70 H 0.963 47 C 0.106 51 6 C 3.966 -- 50 C 1.278 52 N 1.220 46 C 1.170 52 7 N 3.413 -- 53 C 1.262 51 C 1.220 8 Mo 0.647 53 6 C 3.778 -- 54 C 1.272 52 N 1.262 71 H 0.929 54 6 C 3.849 -- 55 O 1.696 53 C 1.272 56 Cl 0.798 55 8 O 2.002 -- 54 C 1.696 56 Cl 0.143 56 17 Cl 0.989 -- 54 C 0.798 55 O 0.143 57 1 H 0.994 -- 25 C 0.957 58 1 H 0.995 -- 26 C 0.968 59 1 H 0.996 -- 27 C 0.969 60 1 H 0.999 -- 28 C 0.963 61 1 H 0.995 -- 31 C 0.919 62 1 H 0.996 -- 36 C 0.962 63 1 H 0.996 -- 37 C 0.969 64 1 H 0.996 -- 38 C 0.969 65 1 H 0.997 -- 39 C 0.963 66 1 H 0.995 -- 42 C 0.942 67 1 H 0.995 -- 47 C 0.961 68 1 H 0.996 -- 48 C 0.968 69 1 H 0.996 -- 49 C 0.968 70 1 H 0.998 -- 50 C 0.963 71 1 H 0.993 -- 53 C 0.929 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 0.414 -8.029 -6.318 full: 0.319 -6.831 -5.339 22.051 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -16.873 63.591 184.279 63.869 10.153 -167.406 q+dip: -15.254 54.808 159.801 51.091 11.981 -144.547 full: -15.124 54.036 161.110 51.962 12.397 -145.986 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 735.9002158 center of mass at/Å : -3.5245653 -3.9997889 4.2504945 moments of inertia/u·Å² : 0.5344806E+04 0.6749826E+04 0.7727113E+04 rotational constants/cm⁻¹ : 0.3154022E-02 0.2497491E-02 0.2181621E-02 * 75 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4477169 2 6 C 3 6 C 1.5374931 3 6 C 4 7 N 1.4666027 4 7 N 5 6 C 1.4664439 5 6 C 6 6 C 1.5284187 6 6 C 7 7 N 1.4494537 1 7 N 8 42 Mo 1.9969991 7 7 N 8 42 Mo 1.9831910 8 42 Mo 9 7 N 1.9869214 9 7 N 10 6 C 1.4482034 4 7 N 11 6 C 1.4713328 10 6 C 11 6 C 1.5340700 10 6 C 12 1 H 1.0969297 10 6 C 13 1 H 1.0975391 11 6 C 14 1 H 1.0954989 11 6 C 15 1 H 1.0903846 6 6 C 16 1 H 1.0974104 6 6 C 17 1 H 1.0981900 5 6 C 18 1 H 1.0958676 5 6 C 19 1 H 1.0925337 2 6 C 20 1 H 1.0943198 2 6 C 21 1 H 1.0971584 3 6 C 22 1 H 1.0962599 3 6 C 23 1 H 1.0924824 1 7 N 24 6 C 1.3380197 24 6 C 25 6 C 1.4164454 25 6 C 26 6 C 1.3661050 26 6 C 27 6 C 1.4064825 27 6 C 28 6 C 1.3648333 24 6 C 29 6 C 1.4290855 28 6 C 29 6 C 1.4135051 8 42 Mo 30 7 N 2.1254626 (max) 29 6 C 30 7 N 1.3433560 30 7 N 31 6 C 1.3536326 31 6 C 32 6 C 1.3894797 32 6 C 33 8 O 1.2138645 7 7 N 35 6 C 1.3588262 35 6 C 36 6 C 1.4022072 36 6 C 37 6 C 1.3782418 37 6 C 38 6 C 1.3937517 38 6 C 39 6 C 1.3784217 35 6 C 40 6 C 1.4154668 39 6 C 40 6 C 1.3993723 8 42 Mo 41 7 N 2.0304407 40 6 C 41 7 N 1.3686952 41 7 N 42 6 C 1.3663051 42 6 C 43 6 C 1.3829335 43 6 C 44 8 O 1.2115919 9 7 N 46 6 C 1.3470965 46 6 C 47 6 C 1.4092894 47 6 C 48 6 C 1.3712213 48 6 C 49 6 C 1.4005177 49 6 C 50 6 C 1.3694640 46 6 C 51 6 C 1.4226469 50 6 C 51 6 C 1.4078327 8 42 Mo 52 7 N 2.1214688 51 6 C 52 7 N 1.3565414 52 7 N 53 6 C 1.3541687 53 6 C 54 6 C 1.3984113 54 6 C 55 8 O 1.2086483 25 6 C 57 1 H 1.0773825 (min) 26 6 C 58 1 H 1.0792678 27 6 C 59 1 H 1.0793013 28 6 C 60 1 H 1.0813975 31 6 C 61 1 H 1.0853551 36 6 C 62 1 H 1.0778637 37 6 C 63 1 H 1.0790941 38 6 C 64 1 H 1.0789574 39 6 C 65 1 H 1.0797600 42 6 C 66 1 H 1.0856564 47 6 C 67 1 H 1.0776484 48 6 C 68 1 H 1.0791010 49 6 C 69 1 H 1.0787943 50 6 C 70 1 H 1.0799063 53 6 C 71 1 H 1.0788932 * 5 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 27 1.0867761 1.0981900 1.0773825 6 C 6 C 24 1.4131540 1.5374931 1.3648333 6 C 7 N 15 1.3957597 1.4713328 1.3380197 6 C 8 O 3 1.2113682 1.2138645 1.2086483 7 N 42 Mo 6 2.0407473 2.1254626 1.9831910 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 16.69 19.23 29.36 35.18 44.68 47.25 eigval : 48.57 60.66 65.92 70.57 77.72 82.44 eigval : 88.32 99.48 119.41 128.05 135.01 141.85 eigval : 150.79 151.70 159.62 164.36 170.47 180.99 eigval : 192.32 208.01 209.68 214.04 224.46 231.92 eigval : 244.07 249.68 265.59 283.57 296.62 301.27 eigval : 307.26 309.43 329.30 336.57 347.75 362.15 eigval : 367.47 377.85 386.99 388.70 392.49 401.68 eigval : 403.34 407.88 430.84 454.37 457.97 477.57 eigval : 481.67 493.30 496.13 499.64 502.65 509.62 eigval : 516.06 520.22 528.55 533.37 543.06 546.87 eigval : 551.25 559.71 577.88 581.87 589.56 597.35 eigval : 614.16 639.42 644.66 681.19 683.46 692.00 eigval : 695.13 699.11 714.25 722.22 744.97 758.67 eigval : 763.92 766.18 774.99 818.04 837.29 843.00 eigval : 850.92 852.98 853.83 858.79 863.45 869.43 eigval : 877.52 885.45 896.69 899.40 905.88 906.99 eigval : 916.62 918.80 925.39 950.89 992.91 1004.03 eigval : 1034.58 1051.30 1055.17 1071.61 1073.67 1079.22 eigval : 1082.79 1084.20 1085.67 1093.87 1099.63 1105.35 eigval : 1115.91 1129.57 1135.71 1149.53 1154.58 1159.13 eigval : 1173.34 1178.61 1180.60 1183.99 1187.79 1192.78 eigval : 1194.79 1203.58 1214.58 1218.95 1228.51 1231.37 eigval : 1237.89 1240.96 1249.95 1280.89 1301.19 1307.45 eigval : 1309.17 1311.66 1315.98 1318.31 1320.38 1324.64 eigval : 1329.11 1333.40 1337.92 1342.59 1344.52 1356.26 eigval : 1367.75 1383.18 1390.32 1416.41 1421.04 1427.57 eigval : 1441.41 1444.79 1445.60 1452.10 1459.40 1460.96 eigval : 1464.73 1474.87 1478.14 1525.43 1532.64 1550.95 eigval : 1564.48 1577.23 1585.28 1665.10 1673.15 1710.83 eigval : 2894.60 2904.93 2911.82 2915.01 2921.87 2930.03 eigval : 2936.07 2940.61 2947.10 2979.12 2981.89 3002.36 eigval : 3006.36 3012.76 3064.97 3081.65 3084.77 3086.27 eigval : 3089.20 3091.66 3093.38 3097.82 3101.09 3103.85 eigval : 3110.92 3111.37 3115.14 reduced masses (amu) 1: 23.21 2: 20.80 3: 24.12 4: 18.55 5: 22.51 6: 24.25 7: 20.42 8: 26.11 9: 24.57 10: 23.80 11: 21.36 12: 21.49 13: 23.05 14: 21.06 15: 18.62 16: 17.23 17: 21.20 18: 21.02 19: 15.70 20: 15.32 21: 15.96 22: 13.16 23: 14.94 24: 13.44 25: 17.53 26: 12.25 27: 16.65 28: 17.18 29: 11.23 30: 15.06 31: 13.77 32: 13.79 33: 15.13 34: 11.04 35: 14.78 36: 16.85 37: 38.09 38: 24.92 39: 42.97 40: 14.34 41: 18.37 42: 20.23 43: 27.54 44: 27.49 45: 33.19 46: 15.81 47: 12.11 48: 15.05 49: 17.98 50: 14.44 51: 17.56 52: 12.38 53: 14.56 54: 18.58 55: 23.00 56: 21.01 57: 16.60 58: 12.47 59: 13.29 60: 12.20 61: 11.33 62: 11.13 63: 12.21 64: 10.64 65: 11.56 66: 11.76 67: 12.01 68: 11.79 69: 11.71 70: 12.74 71: 12.17 72: 12.27 73: 11.96 74: 12.23 75: 11.83 76: 12.42 77: 11.98 78: 11.24 79: 10.99 80: 10.94 81: 10.62 82: 9.44 83: 10.35 84: 11.65 85: 8.48 86: 8.42 87: 5.94 88: 7.40 89: 9.65 90: 4.57 91: 5.05 92: 4.20 93: 10.63 94: 5.75 95: 11.58 96: 11.86 97: 3.73 98: 3.74 99: 3.74 100: 10.60 101: 4.05 102: 5.91 103: 10.51 104: 11.45 105: 11.21 106: 4.00 107: 3.86 108: 3.89 109: 3.29 110: 3.44 111: 3.20 112: 8.30 113: 8.81 114: 8.54 115: 8.48 116: 7.95 117: 7.99 118: 11.23 119: 9.46 120: 8.18 121: 7.11 122: 8.30 123: 7.59 124: 9.20 125: 9.95 126: 9.48 127: 9.77 128: 6.80 129: 6.81 130: 7.52 131: 6.94 132: 6.43 133: 2.24 134: 2.12 135: 2.05 136: 2.70 137: 4.34 138: 3.91 139: 3.53 140: 3.64 141: 6.02 142: 5.43 143: 5.92 144: 3.51 145: 4.78 146: 4.92 147: 6.06 148: 9.56 149: 8.80 150: 4.79 151: 6.86 152: 4.89 153: 7.43 154: 8.17 155: 8.05 156: 5.89 157: 7.72 158: 4.23 159: 6.61 160: 8.96 161: 8.54 162: 9.63 163: 11.76 164: 11.30 165: 11.82 166: 8.88 167: 9.03 168: 9.20 169: 5.03 170: 7.00 171: 9.61 172: 3.56 173: 8.70 174: 3.08 175: 3.45 176: 2.15 177: 2.07 178: 11.57 179: 11.52 180: 11.52 181: 11.37 182: 11.33 183: 11.32 184: 13.22 185: 13.23 186: 13.15 187: 1.97 188: 1.99 189: 1.86 190: 1.50 191: 1.48 192: 1.74 193: 1.76 194: 1.77 195: 1.61 196: 1.74 197: 1.74 198: 1.78 199: 1.73 200: 1.77 201: 1.80 202: 1.80 203: 1.79 204: 1.78 205: 1.79 206: 1.80 207: 1.79 208: 1.86 209: 1.87 210: 1.88 211: 1.88 212: 1.87 213: 1.87 IR intensities (km·mol⁻¹) 1: 0.99 2: 8.09 3: 1.21 4: 4.41 5: 1.51 6: 0.15 7: 0.10 8: 7.19 9: 7.89 10: 3.44 11: 6.74 12: 13.81 13: 5.72 14: 9.29 15: 1.85 16: 5.28 17: 2.78 18: 6.00 19: 1.75 20: 1.74 21: 1.32 22: 1.96 23: 58.79 24: 0.33 25: 4.00 26: 9.97 27: 28.84 28: 5.03 29: 3.38 30: 14.23 31: 3.42 32: 18.03 33: 13.19 34: 9.06 35: 26.36 36: 18.75 37: 16.09 38: 40.92 39: 16.17 40: 15.22 41: 18.69 42: 0.78 43: 14.58 44: 12.84 45: 2.20 46: 37.08 47: 41.86 48: 4.96 49: 5.02 50: 30.75 51: 10.01 52: 0.62 53: 2.14 54: 6.83 55: 34.92 56: 66.28 57: 24.23 58: 32.26 59: 78.64 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155:107.27 156: 5.53 157: 60.20 158:126.63 159: 79.25 160: 56.22 161:683.79 162:688.03 163:132.75 164: 23.26 165:234.87 166: 77.14 167: 46.83 168: 2.62 169: 29.95 170: 8.45 171: 8.75 172: 28.67 173: 27.38 174: 45.87 175: 29.05 176: 24.90 177: 13.93 178: 17.13 179: 6.15 180: 7.00 181: 3.41 182: 14.66 183: 19.08 184:****** 185:****** 186:381.82 187:102.10 188: 3.45 189: 28.12 190: 20.05 191: 71.55 192:204.31 193: 21.15 194:287.65 195: 97.34 196: 42.83 197: 61.99 198: 27.97 199: 10.59 200: 27.61 201: 35.11 202: 42.47 203: 5.42 204: 5.75 205: 18.05 206: 17.20 207: 31.66 208: 65.90 209:227.44 210:231.58 211: 49.46 212: 61.28 213: 33.48 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: 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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 207 : : # 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 16.69 -2.08505 ( 1.23%) -1.38152 ( 98.77%) -1.39015 2 19.23 -2.00123 ( 2.14%) -1.33959 ( 97.86%) -1.35375 3 29.36 -1.75074 ( 10.63%) -1.21422 ( 89.37%) -1.27124 4 35.18 -1.64385 ( 19.69%) -1.16067 ( 80.31%) -1.25578 5 44.68 -1.50264 ( 38.94%) -1.08985 ( 61.06%) -1.25059 6 47.25 -1.46973 ( 44.36%) -1.07332 ( 55.64%) -1.24916 7 48.57 -1.45338 ( 47.11%) -1.06511 ( 52.89%) -1.24802 8 60.66 -1.32246 ( 68.42%) -0.99928 ( 31.58%) -1.22040 9 65.92 -1.27361 ( 75.13%) -0.97467 ( 24.87%) -1.19926 10 70.57 -1.23356 ( 79.87%) -0.95446 ( 20.13%) -1.17739 11 77.72 -1.17701 ( 85.37%) -0.92588 ( 14.63%) -1.14028 12 82.44 -1.14248 ( 88.08%) -0.90840 ( 11.92%) -1.11459 13 88.32 -1.10222 ( 90.69%) -0.88799 ( 9.31%) -1.08227 14 99.48 -1.03292 ( 94.00%) -0.85274 ( 6.00%) -1.02211 15 119.41 -0.92719 ( 97.02%) -0.79864 ( 2.98%) -0.92336 16 128.05 -0.88705 ( 97.73%) -0.77797 ( 2.27%) -0.88457 17 135.01 -0.85672 ( 98.15%) -0.76229 ( 1.85%) -0.85497 18 141.85 -0.82850 ( 98.48%) -0.74765 ( 1.52%) -0.82727 19 150.79 -0.79374 ( 98.81%) -0.72953 ( 1.19%) -0.79297 20 151.70 -0.79032 ( 98.83%) -0.72775 ( 1.17%) -0.78959 21 159.62 -0.76156 ( 99.05%) -0.71267 ( 0.95%) -0.76109 22 164.36 -0.74509 ( 99.15%) -0.70401 ( 0.85%) -0.74474 23 170.47 -0.72460 ( 99.27%) -0.69320 ( 0.73%) -0.72437 24 180.99 -0.69116 ( 99.42%) -0.67545 ( 0.58%) -0.69107 25 192.32 -0.65752 ( 99.55%) -0.65746 ( 0.45%) -0.65752 26 208.01 -0.61452 ( 99.67%) -0.63424 ( 0.33%) -0.61458 27 209.68 -0.61015 ( 99.68%) -0.63186 ( 0.32%) -0.61022 28 214.04 -0.59896 ( 99.70%) -0.62577 ( 0.30%) -0.59904 29 224.46 -0.57328 ( 99.75%) -0.61168 ( 0.25%) -0.57337 30 231.92 -0.55575 ( 99.78%) -0.60200 ( 0.22%) -0.55585 31 244.07 -0.52863 ( 99.82%) -0.58688 ( 0.18%) -0.52873 32 249.68 -0.51665 ( 99.84%) -0.58015 ( 0.16%) -0.51675 33 265.59 -0.48441 ( 99.87%) -0.56184 ( 0.13%) -0.48450 34 283.57 -0.45081 ( 99.90%) -0.54243 ( 0.10%) -0.45090 35 296.62 -0.42812 ( 99.92%) -0.52911 ( 0.08%) -0.42820 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.638E+17 23387.494 144.555 144.518 ROT 0.403E+08 888.752 2.981 37.783 INT 0.257E+25 24276.246 147.536 182.301 TR 0.193E+29 1481.254 4.968 45.647 TOT 25757.5001 152.5042 227.9476 953.7329 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.410472E-01 0.556467E+00 0.108305E+00 0.448162E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -126.229525879908 Eh :: ::.................................................:: :: total energy -126.677687724936 Eh :: :: zero point energy 0.515419931375 Eh :: :: G(RRHO) w/o ZPVE -0.067258086347 Eh :: :: G(RRHO) contrib. 0.448161845027 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -126.677687724936 Eh | | TOTAL ENTHALPY -126.121220604435 Eh | | TOTAL FREE ENERGY -126.229525879908 Eh | | GRADIENT NORM 0.000730536102 Eh/α | | HOMO-LUMO GAP 0.476202520546 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:35:54.305 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 15.816 sec * cpu-time: 0 d, 0 h, 3 min, 1.553 sec * ratio c/w: 11.479 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.348 sec * cpu-time: 0 d, 0 h, 0 min, 3.787 sec * ratio c/w: 10.886 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 5.655 sec * cpu-time: 0 d, 0 h, 1 min, 5.949 sec * ratio c/w: 11.662 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 9.460 sec * cpu-time: 0 d, 0 h, 1 min, 49.742 sec * ratio c/w: 11.600 speedup