----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 12:33:59.349 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node067 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 252 : : # atomic orbitals 251 : : # shells 145 : : # electrons 259 : : 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 -139.5304809 -0.139530E+03 0.648E+00 0.93 0.0 T 2 -137.5888845 0.194160E+01 0.793E+00 0.10 1.0 T 3 -141.1145225 -0.352564E+01 0.339E+00 0.23 1.0 T 4 -141.0219500 0.925725E-01 0.237E+00 0.73 1.0 T 5 -140.6222633 0.399687E+00 0.387E+00 0.12 1.0 T 6 -141.1099262 -0.487663E+00 0.245E+00 0.19 1.0 T 7 -141.1576697 -0.477435E-01 0.142E+00 0.16 1.0 T 8 -140.9813339 0.176336E+00 0.226E+00 0.10 1.0 T 9 -141.2008618 -0.219528E+00 0.463E-01 0.12 1.0 T 10 -141.2070571 -0.619530E-02 0.577E-01 0.19 1.0 T 11 -141.2188823 -0.118252E-01 0.228E-01 0.13 1.0 T 12 -141.2186164 0.265867E-03 0.137E-01 0.13 1.0 T 13 -141.2185278 0.886627E-04 0.128E-01 0.15 1.0 T 14 -141.2191761 -0.648343E-03 0.367E-02 0.13 1.0 T 15 -141.2191320 0.441368E-04 0.568E-02 0.14 1.0 T 16 -141.2191986 -0.666585E-04 0.141E-02 0.14 1.0 T 17 -141.2191983 0.367414E-06 0.947E-03 0.14 1.1 T 18 -141.2192022 -0.394464E-05 0.444E-03 0.14 2.3 T 19 -141.2192028 -0.598694E-06 0.124E-03 0.14 8.4 T 20 -141.2192028 -0.476022E-07 0.787E-04 0.14 13.2 T 21 -141.2192029 -0.240065E-07 0.407E-04 0.14 25.5 T *** convergence criteria satisfied after 21 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6964092 -18.9503 ... ... ... ... 124 2.0000 -0.3724827 -10.1358 125 2.0000 -0.3714407 -10.1074 126 2.0000 -0.3709235 -10.0933 127 2.0000 -0.3659817 -9.9589 128 2.0000 -0.3567505 -9.7077 129 1.9413 -0.3122180 -8.4959 130 0.9919 -0.3069322 -8.3521 (HOMO) 131 0.0656 -0.3018897 -8.2148 (LUMO) 132 0.0013 -0.2980888 -8.1114 133 0.0000 -0.2935426 -7.9877 134 -0.2570773 -6.9954 135 -0.2539099 -6.9092 ... ... ... 251 1.8896939 51.4212 ------------------------------------------------------------- HL-Gap 0.0050425 Eh 0.1372 eV Fermi-level -0.3069983 Eh -8.3538 eV SCC (total) 0 d, 0 h, 0 min, 0.344 sec SCC setup ... 0 min, 0.003 sec ( 0.776%) Dispersion ... 0 min, 0.002 sec ( 0.623%) classical contributions ... 0 min, 0.000 sec ( 0.095%) integral evaluation ... 0 min, 0.027 sec ( 7.822%) iterations ... 0 min, 0.266 sec ( 77.403%) molecular gradient ... 0 min, 0.045 sec ( 12.996%) printout ... 0 min, 0.001 sec ( 0.271%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -139.248355230039 Eh :: :: total w/o Gsasa/hb -139.206121179125 Eh :: :: gradient norm 0.082012258489 Eh/a0 :: :: HOMO-LUMO gap 0.137212931454 eV :: ::.................................................:: :: SCC energy -141.219202871271 Eh :: :: -> isotropic ES 0.161821717726 Eh :: :: -> anisotropic ES 0.013869882319 Eh :: :: -> anisotropic XC 0.105832196337 Eh :: :: -> dispersion -0.145054439527 Eh :: :: -> Gsolv -0.079687412859 Eh :: :: -> Gelec -0.037453361945 Eh :: :: -> Gsasa -0.046757930786 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.962223227034 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000001022 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 279 : : ANC micro-cycles 20 : : degrees of freedom 273 : :.................................................: : 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 9.9336141042507091E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010065 0.010123 0.010189 0.010292 0.010389 0.010508 0.010787 0.010950 0.010996 0.011099 0.011215 Highest eigenvalues 2.047483 2.056481 2.065217 2.133734 2.134452 2.135456 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -141.2192029 -0.141219E+03 0.304E-04 0.14 0.0 T 2 -141.2192028 0.100287E-06 0.164E-03 0.14 6.3 T 3 -141.2192029 -0.942939E-07 0.646E-04 0.14 16.0 T 4 -141.2192029 -0.754744E-08 0.890E-05 0.14 116.5 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.038 sec * total energy : -139.2483552 Eh change -0.4909225E-08 Eh gradient norm : 0.0820141 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4314791 α lambda -0.2071983E-01 maximum displ.: 0.1146975 α in ANC's #48, #56, #142, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -141.3289854 -0.141329E+03 0.313E-01 0.14 0.0 T 2 -141.2793616 0.496238E-01 0.106E+00 0.26 1.0 T 3 -141.3193584 -0.399968E-01 0.695E-01 0.09 1.0 T 4 -141.3311125 -0.117541E-01 0.182E-01 0.14 1.0 T 5 -141.3312380 -0.125485E-03 0.938E-02 0.15 1.0 T 6 -141.3312169 0.210173E-04 0.611E-02 0.13 1.0 T 7 -141.3312859 -0.689263E-04 0.400E-02 0.14 1.0 T 8 -141.3312983 -0.124054E-04 0.211E-02 0.13 1.0 T 9 -141.3313074 -0.907808E-05 0.821E-03 0.14 1.3 T 10 -141.3313076 -0.258889E-06 0.699E-03 0.14 1.5 T 11 -141.3313096 -0.199497E-05 0.378E-03 0.14 2.7 T 12 -141.3313100 -0.433247E-06 0.123E-03 0.14 8.5 T 13 -141.3313101 -0.538324E-07 0.105E-03 0.14 9.8 T 14 -141.3313101 -0.108554E-07 0.673E-04 0.14 15.4 T 15 -141.3313101 -0.189140E-07 0.302E-04 0.14 34.4 T SCC iter. ... 0 min, 0.192 sec gradient ... 0 min, 0.039 sec * total energy : -139.2630017 Eh change -0.1464647E-01 Eh gradient norm : 0.0311312 Eh/α predicted -0.1229082E-01 ( -16.08%) displ. norm : 0.5153630 α lambda -0.8400476E-02 maximum displ.: 0.1712310 α in ANC's #15, #21, #56, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -141.3826317 -0.141383E+03 0.459E-01 0.11 0.0 T 2 -141.2392284 0.143403E+00 0.203E+00 0.49 1.0 T 3 -141.3771706 -0.137942E+00 0.614E-01 0.17 1.0 T 4 -141.3908557 -0.136851E-01 0.222E-01 0.14 1.0 T 5 -141.3910255 -0.169828E-03 0.214E-01 0.12 1.0 T 6 -141.3933818 -0.235632E-02 0.600E-02 0.13 1.0 T 7 -141.3933970 -0.152060E-04 0.339E-02 0.13 1.0 T 8 -141.3933766 0.204550E-04 0.315E-02 0.13 1.0 T 9 -141.3934158 -0.392385E-04 0.161E-02 0.13 1.0 T 10 -141.3934237 -0.789875E-05 0.696E-03 0.13 1.5 T 11 -141.3934246 -0.900763E-06 0.444E-03 0.13 2.3 T 12 -141.3934252 -0.585861E-06 0.225E-03 0.13 4.6 T 13 -141.3934253 -0.979386E-07 0.579E-04 0.13 17.9 T 14 -141.3934253 0.303251E-08 0.783E-04 0.13 13.2 T SCC iter. ... 0 min, 0.166 sec gradient ... 0 min, 0.045 sec * total energy : -139.2688379 Eh change -0.5836164E-02 Eh gradient norm : 0.0133037 Eh/α predicted -0.5315816E-02 ( -8.92%) displ. norm : 0.5434851 α lambda -0.3959609E-02 maximum displ.: 0.2282998 α in ANC's #15, #21, #10, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -141.3965885 -0.141397E+03 0.456E-01 0.09 0.0 T 2 -141.2506563 0.145932E+00 0.205E+00 0.46 1.0 T 3 -141.3919819 -0.141326E+00 0.660E-01 0.17 1.0 T 4 -141.4025764 -0.105945E-01 0.313E-01 0.14 1.0 T 5 -141.4035353 -0.958939E-03 0.292E-01 0.10 1.0 T 6 -141.4063790 -0.284367E-02 0.158E-01 0.10 1.0 T 7 -141.4074840 -0.110507E-02 0.401E-02 0.12 1.0 T 8 -141.4074850 -0.101913E-05 0.291E-02 0.11 1.0 T 9 -141.4074944 -0.931990E-05 0.118E-02 0.11 1.0 T 10 -141.4075013 -0.692785E-05 0.697E-03 0.11 1.5 T 11 -141.4075045 -0.321706E-05 0.416E-03 0.11 2.5 T 12 -141.4075050 -0.465933E-06 0.160E-03 0.11 6.5 T 13 -141.4075051 -0.105236E-06 0.164E-03 0.11 6.3 T 14 -141.4075051 -0.499333E-07 0.692E-04 0.11 15.0 T 15 -141.4075051 -0.308819E-08 0.262E-04 0.11 39.6 T SCC iter. ... 0 min, 0.185 sec gradient ... 0 min, 0.039 sec * total energy : -139.2719410 Eh change -0.3103164E-02 Eh gradient norm : 0.0140001 Eh/α predicted -0.2564597E-02 ( -17.36%) displ. norm : 0.6302873 α lambda -0.3217993E-02 maximum displ.: 0.2831817 α in ANC's #15, #9, #10, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -141.3964075 -0.141396E+03 0.491E-01 0.07 0.0 T 2 -141.2502749 0.146133E+00 0.212E+00 0.40 1.0 T 3 -141.3957814 -0.145506E+00 0.651E-01 0.15 1.0 T 4 -141.4029606 -0.717927E-02 0.319E-01 0.12 1.0 T 5 -141.4059204 -0.295976E-02 0.188E-01 0.10 1.0 T 6 -141.4028713 0.304909E-02 0.325E-01 0.07 1.0 T 7 -141.4066965 -0.382524E-02 0.111E-01 0.09 1.0 T 8 -141.4072241 -0.527599E-03 0.205E-02 0.09 1.0 T 9 -141.4072266 -0.242123E-05 0.165E-02 0.10 1.0 T 10 -141.4072528 -0.262117E-04 0.947E-03 0.10 1.1 T 11 -141.4072558 -0.300091E-05 0.365E-03 0.10 2.8 T 12 -141.4072563 -0.504512E-06 0.159E-03 0.10 6.5 T 13 -141.4072563 -0.525128E-07 0.107E-03 0.10 9.7 T 14 -141.4072564 -0.216914E-07 0.692E-04 0.09 15.0 T 15 -141.4072564 -0.220024E-07 0.393E-04 0.09 26.4 T SCC iter. ... 0 min, 0.186 sec gradient ... 0 min, 0.043 sec * total energy : -139.2745072 Eh change -0.2566140E-02 Eh gradient norm : 0.0116481 Eh/α predicted -0.2248190E-02 ( -12.39%) displ. norm : 0.6570424 α lambda -0.2578406E-02 maximum displ.: 0.2995170 α in ANC's #15, #9, #10, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -141.3958632 -0.141396E+03 0.395E-01 0.06 0.0 T 2 -141.2941836 0.101680E+00 0.180E+00 0.28 1.0 T 3 -141.3967042 -0.102521E+00 0.425E-01 0.13 1.0 T 4 -141.4008312 -0.412700E-02 0.195E-01 0.09 1.0 T 5 -141.4012975 -0.466277E-03 0.150E-01 0.10 1.0 T 6 -141.3992534 0.204403E-02 0.261E-01 0.06 1.0 T 7 -141.4017109 -0.245746E-02 0.975E-02 0.08 1.0 T 8 -141.4021990 -0.488103E-03 0.307E-02 0.08 1.0 T 9 -141.4022386 -0.395843E-04 0.111E-02 0.08 1.0 T 10 -141.4022513 -0.127113E-04 0.771E-03 0.08 1.3 T 11 -141.4022529 -0.161948E-05 0.488E-03 0.08 2.1 T 12 -141.4022537 -0.782253E-06 0.254E-03 0.08 4.1 T 13 -141.4022539 -0.215512E-06 0.119E-03 0.08 8.7 T 14 -141.4022540 -0.551177E-07 0.668E-04 0.08 15.5 T 15 -141.4022540 -0.838389E-08 0.413E-04 0.08 25.1 T SCC iter. ... 0 min, 0.189 sec gradient ... 0 min, 0.041 sec * total energy : -139.2765925 Eh change -0.2085351E-02 Eh gradient norm : 0.0109857 Eh/α predicted -0.1845765E-02 ( -11.49%) displ. norm : 0.6493869 α lambda -0.2101949E-02 maximum displ.: 0.2879515 α in ANC's #15, #9, #4, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -141.3941775 -0.141394E+03 0.338E-01 0.05 0.0 T 2 -141.3225177 0.716598E-01 0.155E+00 0.22 1.0 T 3 -141.3952726 -0.727549E-01 0.267E-01 0.11 1.0 T 4 -141.3976816 -0.240899E-02 0.139E-01 0.07 1.0 T 5 -141.3979305 -0.248884E-03 0.106E-01 0.08 1.0 T 6 -141.3970354 0.895120E-03 0.171E-01 0.05 1.0 T 7 -141.3979619 -0.926482E-03 0.591E-02 0.07 1.0 T 8 -141.3983069 -0.344991E-03 0.936E-03 0.07 1.1 T 9 -141.3983069 -0.627876E-07 0.707E-03 0.07 1.5 T 10 -141.3983117 -0.477741E-05 0.518E-03 0.07 2.0 T 11 -141.3983127 -0.987672E-06 0.284E-03 0.07 3.7 T 12 -141.3983128 -0.143804E-06 0.147E-03 0.07 7.1 T 13 -141.3983129 -0.911766E-07 0.640E-04 0.07 16.2 T 14 -141.3983129 -0.180189E-07 0.516E-04 0.07 20.1 T SCC iter. ... 0 min, 0.155 sec gradient ... 0 min, 0.040 sec * total energy : -139.2782810 Eh change -0.1688468E-02 Eh gradient norm : 0.0120443 Eh/α predicted -0.1494182E-02 ( -11.51%) displ. norm : 0.6140653 α lambda -0.1784540E-02 maximum displ.: 0.2522825 α in ANC's #4, #15, #9, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -141.3959290 -0.141396E+03 0.256E-01 0.05 0.0 T 2 -141.3583438 0.375852E-01 0.115E+00 0.16 1.0 T 3 -141.3965461 -0.382023E-01 0.168E-01 0.09 1.0 T 4 -141.3971680 -0.621935E-03 0.135E-01 0.06 1.0 T 5 -141.3978849 -0.716947E-03 0.822E-02 0.07 1.0 T 6 -141.3977459 0.139057E-03 0.790E-02 0.06 1.0 T 7 -141.3978135 -0.676531E-04 0.324E-02 0.06 1.0 T 8 -141.3979401 -0.126544E-03 0.614E-03 0.07 1.7 T 9 -141.3979416 -0.150434E-05 0.327E-03 0.07 3.2 T 10 -141.3979414 0.174114E-06 0.388E-03 0.07 2.7 T 11 -141.3979421 -0.653615E-06 0.300E-03 0.07 3.5 T 12 -141.3979422 -0.158933E-06 0.166E-03 0.07 6.2 T 13 -141.3979423 -0.967040E-07 0.316E-04 0.07 32.8 T 14 -141.3979423 0.200831E-07 0.620E-04 0.07 16.7 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.040 sec * total energy : -139.2797958 Eh change -0.1514825E-02 Eh gradient norm : 0.0120904 Eh/α predicted -0.1228750E-02 ( -18.89%) displ. norm : 0.6845503 α lambda -0.1949356E-02 maximum displ.: 0.2986369 α in ANC's #4, #6, #9, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -141.3962539 -0.141396E+03 0.362E-01 0.05 0.0 T 2 -141.3344771 0.617768E-01 0.150E+00 0.18 1.0 T 3 -141.3961165 -0.616394E-01 0.329E-01 0.10 1.0 T 4 -141.3991615 -0.304502E-02 0.149E-01 0.06 1.0 T 5 -141.3996728 -0.511289E-03 0.646E-02 0.07 1.0 T 6 -141.3995100 0.162766E-03 0.963E-02 0.06 1.0 T 7 -141.3995986 -0.886409E-04 0.371E-02 0.06 1.0 T 8 -141.3997061 -0.107465E-03 0.126E-02 0.07 1.0 T 9 -141.3997111 -0.499494E-05 0.111E-02 0.07 1.0 T 10 -141.3997155 -0.439489E-05 0.415E-03 0.07 2.5 T 11 -141.3997162 -0.705927E-06 0.208E-03 0.07 5.0 T 12 -141.3997164 -0.221392E-06 0.122E-03 0.07 8.5 T 13 -141.3997164 -0.111747E-07 0.776E-04 0.07 13.4 T 14 -141.3997165 -0.181127E-07 0.276E-04 0.07 37.6 T SCC iter. ... 0 min, 0.175 sec gradient ... 0 min, 0.040 sec * total energy : -139.2814652 Eh change -0.1669378E-02 Eh gradient norm : 0.0105584 Eh/α predicted -0.1431422E-02 ( -14.25%) displ. norm : 0.7088546 α lambda -0.1874179E-02 maximum displ.: 0.3255640 α in ANC's #6, #4, #9, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -141.3983631 -0.141398E+03 0.445E-01 0.05 0.0 T 2 -141.3251647 0.731984E-01 0.168E+00 0.20 1.0 T 3 -141.3941627 -0.689980E-01 0.557E-01 0.11 1.0 T 4 -141.4020399 -0.787721E-02 0.148E-01 0.07 1.0 T 5 -141.4023041 -0.264221E-03 0.662E-02 0.08 1.0 T 6 -141.4022918 0.123719E-04 0.742E-02 0.07 1.0 T 7 -141.4021504 0.141321E-03 0.770E-02 0.08 1.0 T 8 -141.4023399 -0.189459E-03 0.205E-02 0.07 1.0 T 9 -141.4023659 -0.259437E-04 0.851E-03 0.07 1.2 T 10 -141.4023694 -0.358271E-05 0.236E-03 0.07 4.4 T 11 -141.4023695 -0.150922E-07 0.255E-03 0.07 4.1 T 12 -141.4023696 -0.163344E-06 0.130E-03 0.07 8.0 T 13 -141.4023696 -0.104845E-07 0.622E-04 0.07 16.7 T 14 -141.4023696 -0.549809E-08 0.572E-04 0.07 18.1 T SCC iter. ... 0 min, 0.170 sec gradient ... 0 min, 0.039 sec * total energy : -139.2828961 Eh change -0.1430931E-02 Eh gradient norm : 0.0088158 Eh/α predicted -0.1407954E-02 ( -1.61%) displ. norm : 0.5307932 α lambda -0.1128388E-02 maximum displ.: 0.2705254 α in ANC's #6, #4, #19, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -141.4040171 -0.141404E+03 0.268E-01 0.07 0.0 T 2 -141.3657654 0.382517E-01 0.117E+00 0.16 1.0 T 3 -141.4025400 -0.367746E-01 0.383E-01 0.09 1.0 T 4 -141.4055711 -0.303103E-02 0.793E-02 0.07 1.0 T 5 -141.4056226 -0.515334E-04 0.564E-02 0.08 1.0 T 6 -141.4055961 0.265243E-04 0.548E-02 0.07 1.0 T 7 -141.4055725 0.235770E-04 0.417E-02 0.08 1.0 T 8 -141.4056605 -0.880317E-04 0.803E-03 0.08 1.3 T 9 -141.4056646 -0.410410E-05 0.569E-03 0.08 1.8 T 10 -141.4056658 -0.119845E-05 0.121E-03 0.08 8.6 T 11 -141.4056658 0.270853E-07 0.163E-03 0.08 6.4 T 12 -141.4056658 -0.443723E-07 0.107E-03 0.08 9.7 T 13 -141.4056658 0.274622E-08 0.890E-04 0.08 11.6 T 14 -141.4056659 -0.341983E-07 0.268E-04 0.08 38.7 T SCC iter. ... 0 min, 0.172 sec gradient ... 0 min, 0.047 sec * total energy : -139.2837168 Eh change -0.8207021E-03 Eh gradient norm : 0.0096880 Eh/α predicted -0.7231519E-03 ( -11.89%) displ. norm : 0.5097808 α lambda -0.9232319E-03 maximum displ.: 0.2735733 α in ANC's #6, #4, #19, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -141.4011832 -0.141401E+03 0.257E-01 0.07 0.0 T 2 -141.3526827 0.485006E-01 0.129E+00 0.19 1.0 T 3 -141.4021230 -0.494403E-01 0.252E-01 0.09 1.0 T 4 -141.4027352 -0.612179E-03 0.777E-02 0.07 1.0 T 5 -141.4027462 -0.110822E-04 0.770E-02 0.08 1.0 T 6 -141.4027654 -0.191929E-04 0.666E-02 0.08 1.0 T 7 -141.4028720 -0.106589E-03 0.261E-02 0.08 1.0 T 8 -141.4028954 -0.234068E-04 0.506E-03 0.08 2.0 T 9 -141.4028959 -0.430602E-06 0.650E-03 0.08 1.6 T 10 -141.4028976 -0.174561E-05 0.142E-03 0.08 7.3 T 11 -141.4028975 0.111792E-06 0.270E-03 0.08 3.8 T 12 -141.4028977 -0.193913E-06 0.138E-03 0.08 7.5 T 13 -141.4028978 -0.694784E-07 0.340E-04 0.08 30.5 T 14 -141.4028978 -0.125243E-08 0.846E-05 0.08 122.6 T SCC iter. ... 0 min, 0.180 sec gradient ... 0 min, 0.038 sec * total energy : -139.2844151 Eh change -0.6982457E-03 Eh gradient norm : 0.0082599 Eh/α predicted -0.5815835E-03 ( -16.71%) displ. norm : 0.5302871 α lambda -0.1073977E-02 maximum displ.: 0.2742360 α in ANC's #6, #4, #19, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -141.4057094 -0.141406E+03 0.883E-02 0.08 0.0 T 2 -141.4048514 0.858014E-03 0.127E-01 0.09 1.0 T 3 -141.4039574 0.894017E-03 0.275E-01 0.08 1.0 T 4 -141.4054513 -0.149389E-02 0.811E-02 0.08 1.0 T 5 -141.4056694 -0.218140E-03 0.438E-02 0.08 1.0 T 6 -141.4057394 -0.700307E-04 0.141E-02 0.08 1.0 T 7 -141.4057479 -0.851192E-05 0.516E-03 0.08 2.0 T 8 -141.4057485 -0.572849E-06 0.226E-03 0.08 4.6 T 9 -141.4057486 -0.107930E-06 0.164E-03 0.08 6.3 T 10 -141.4057487 -0.640766E-07 0.616E-04 0.08 16.8 T 11 -141.4057487 -0.946224E-08 0.378E-04 0.08 27.4 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.040 sec * total energy : -139.2850492 Eh change -0.6341271E-03 Eh gradient norm : 0.0116187 Eh/α predicted -0.6879952E-03 ( 8.49%) displ. norm : 0.4794176 α lambda -0.7623350E-03 maximum displ.: 0.2697922 α in ANC's #6, #4, #2, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -141.3989337 -0.141399E+03 0.241E-01 0.07 0.0 T 2 -141.3434881 0.554456E-01 0.144E+00 0.22 1.0 T 3 -141.3995690 -0.560809E-01 0.174E-01 0.10 1.0 T 4 -141.4006515 -0.108250E-02 0.580E-02 0.07 1.0 T 5 -141.4001343 0.517193E-03 0.105E-01 0.10 1.0 T 6 -141.4007551 -0.620818E-03 0.449E-02 0.08 1.0 T 7 -141.4007576 -0.252830E-05 0.283E-02 0.07 1.0 T 8 -141.4007943 -0.366627E-04 0.600E-03 0.08 1.7 T 9 -141.4007960 -0.166999E-05 0.348E-03 0.08 3.0 T 10 -141.4007964 -0.406810E-06 0.945E-04 0.08 11.0 T 11 -141.4007961 0.241537E-06 0.253E-03 0.08 4.1 T 12 -141.4007964 -0.252128E-06 0.312E-04 0.08 33.2 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.045 sec * total energy : -139.2855974 Eh change -0.5482427E-03 Eh gradient norm : 0.0083328 Eh/α predicted -0.4687769E-03 ( -14.49%) displ. norm : 0.4554004 α lambda -0.6200178E-03 maximum displ.: 0.2628095 α in ANC's #6, #4, #2, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -141.3998822 -0.141400E+03 0.121E-01 0.08 0.0 T 2 -141.3879152 0.119670E-01 0.698E-01 0.12 1.0 T 3 -141.4000897 -0.121745E-01 0.692E-02 0.08 1.0 T 4 -141.4001277 -0.379673E-04 0.527E-02 0.08 1.0 T 5 -141.4001480 -0.203092E-04 0.313E-02 0.08 1.0 T 6 -141.4001464 0.154459E-05 0.106E-02 0.08 1.0 T 7 -141.4001492 -0.275654E-05 0.977E-03 0.08 1.1 T 8 -141.4001591 -0.988246E-05 0.389E-03 0.08 2.7 T 9 -141.4001595 -0.433734E-06 0.104E-03 0.08 10.0 T 10 -141.4001595 0.153323E-07 0.111E-03 0.08 9.3 T 11 -141.4001595 -0.183374E-07 0.741E-04 0.08 14.0 T 12 -141.4001595 -0.214264E-07 0.272E-04 0.08 38.1 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.039 sec * total energy : -139.2860788 Eh change -0.4813950E-03 Eh gradient norm : 0.0062632 Eh/α predicted -0.3743083E-03 ( -22.25%) displ. norm : 0.4875562 α lambda -0.5673894E-03 maximum displ.: 0.2828213 α in ANC's #6, #2, #4, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -141.4017254 -0.141402E+03 0.134E-01 0.08 0.0 T 2 -141.3848731 0.168523E-01 0.816E-01 0.13 1.0 T 3 -141.4020383 -0.171652E-01 0.908E-02 0.08 1.0 T 4 -141.4021396 -0.101313E-03 0.492E-02 0.08 1.0 T 5 -141.4018511 0.288534E-03 0.843E-02 0.07 1.0 T 6 -141.4021116 -0.260533E-03 0.255E-02 0.08 1.0 T 7 -141.4021380 -0.263873E-04 0.108E-02 0.08 1.0 T 8 -141.4021502 -0.121733E-04 0.341E-03 0.08 3.0 T 9 -141.4021514 -0.126449E-05 0.124E-03 0.08 8.3 T 10 -141.4021514 -0.680953E-08 0.135E-03 0.08 7.7 T 11 -141.4021515 -0.356295E-07 0.820E-04 0.08 12.6 T 12 -141.4021515 -0.275330E-07 0.405E-04 0.08 25.6 T SCC iter. ... 0 min, 0.152 sec gradient ... 0 min, 0.040 sec * total energy : -139.2865078 Eh change -0.4289172E-03 Eh gradient norm : 0.0058769 Eh/α predicted -0.3511333E-03 ( -18.13%) displ. norm : 0.4709845 α lambda -0.3986050E-03 maximum displ.: 0.2790918 α in ANC's #6, #2, #4, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -141.4029900 -0.141403E+03 0.103E-01 0.08 0.0 T 2 -141.3938993 0.909070E-02 0.611E-01 0.10 1.0 T 3 -141.4031656 -0.926631E-02 0.504E-02 0.08 1.0 T 4 -141.4031188 0.468156E-04 0.657E-02 0.09 1.0 T 5 -141.4031179 0.853648E-06 0.463E-02 0.07 1.0 T 6 -141.4031728 -0.548977E-04 0.165E-02 0.08 1.0 T 7 -141.4031908 -0.179655E-04 0.843E-03 0.08 1.2 T 8 -141.4031968 -0.603502E-05 0.234E-03 0.08 4.4 T 9 -141.4031974 -0.541937E-06 0.974E-04 0.08 10.6 T 10 -141.4031974 -0.793025E-08 0.909E-04 0.08 11.4 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.038 sec * total energy : -139.2868105 Eh change -0.3026979E-03 Eh gradient norm : 0.0048447 Eh/α predicted -0.2435138E-03 ( -19.55%) displ. norm : 0.4177298 α lambda -0.2878272E-03 maximum displ.: 0.2509500 α in ANC's #6, #2, #4, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -141.4038677 -0.141404E+03 0.111E-01 0.08 0.0 T 2 -141.3894928 0.143749E-01 0.746E-01 0.11 1.0 T 3 -141.4040608 -0.145680E-01 0.595E-02 0.08 1.0 T 4 -141.4038830 0.177795E-03 0.892E-02 0.09 1.0 T 5 -141.4040242 -0.141198E-03 0.578E-02 0.07 1.0 T 6 -141.4041667 -0.142514E-03 0.160E-02 0.08 1.0 T 7 -141.4041898 -0.230647E-04 0.558E-03 0.08 1.9 T 8 -141.4041920 -0.222670E-05 0.422E-03 0.08 2.5 T 9 -141.4041920 -0.270554E-07 0.129E-03 0.08 8.0 T 10 -141.4041922 -0.134778E-06 0.431E-04 0.08 24.1 T 11 -141.4041922 0.599783E-08 0.603E-04 0.08 17.2 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.042 sec * total energy : -139.2870186 Eh change -0.2081570E-03 Eh gradient norm : 0.0036393 Eh/α predicted -0.1690369E-03 ( -18.79%) displ. norm : 0.3394119 α lambda -0.1889042E-03 maximum displ.: 0.2015542 α in ANC's #6, #2, #4, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -141.4050576 -0.141405E+03 0.804E-02 0.08 0.0 T 2 -141.3981995 0.685810E-02 0.517E-01 0.10 1.0 T 3 -141.4051499 -0.695043E-02 0.455E-02 0.08 1.0 T 4 -141.4051017 0.482334E-04 0.581E-02 0.08 1.0 T 5 -141.4051203 -0.186383E-04 0.441E-02 0.08 1.0 T 6 -141.4051786 -0.583173E-04 0.166E-02 0.09 1.0 T 7 -141.4052080 -0.294021E-04 0.701E-03 0.08 1.5 T 8 -141.4052105 -0.249886E-05 0.342E-03 0.08 3.0 T 9 -141.4052109 -0.413992E-06 0.123E-03 0.08 8.4 T 10 -141.4052110 -0.545242E-07 0.610E-04 0.08 17.0 T 11 -141.4052110 -0.480622E-08 0.401E-04 0.08 25.8 T SCC iter. ... 0 min, 0.152 sec gradient ... 0 min, 0.037 sec * total energy : -139.2871429 Eh change -0.1242599E-03 Eh gradient norm : 0.0030544 Eh/α predicted -0.1053355E-03 ( -15.23%) displ. norm : 0.2243976 α lambda -0.1024410E-03 maximum displ.: 0.1308708 α in ANC's #6, #2, #10, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -141.4052870 -0.141405E+03 0.617E-02 0.08 0.0 T 2 -141.3992521 0.603493E-02 0.464E-01 0.09 1.0 T 3 -141.4051991 -0.594701E-02 0.670E-02 0.08 1.0 T 4 -141.4052304 -0.313421E-04 0.696E-02 0.08 1.0 T 5 -141.4052734 -0.430109E-04 0.587E-02 0.08 1.0 T 6 -141.4054168 -0.143376E-03 0.685E-03 0.08 1.5 T 7 -141.4054172 -0.408337E-06 0.480E-03 0.08 2.2 T 8 -141.4054191 -0.184354E-05 0.153E-03 0.08 6.8 T 9 -141.4054193 -0.195287E-06 0.849E-04 0.08 12.2 T 10 -141.4054193 -0.451682E-07 0.330E-04 0.08 31.5 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.042 sec * total energy : -139.2872124 Eh change -0.6957811E-04 Eh gradient norm : 0.0027454 Eh/α predicted -0.5380327E-04 ( -22.67%) displ. norm : 0.1982763 α lambda -0.9106884E-04 maximum displ.: 0.0984374 α in ANC's #6, #2, #1, ... * RMSD in coord.: 0.7968108 α energy gain -0.3885722E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9297296805335045E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010083 0.010172 0.010383 0.010519 0.010709 0.010767 0.010893 0.011164 0.011304 0.011801 0.012004 Highest eigenvalues 2.126615 2.138121 2.160981 2.256426 2.261107 2.262542 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -141.4056164 -0.141406E+03 0.396E-02 0.08 0.0 T 2 -141.4054265 0.189867E-03 0.851E-02 0.08 1.0 T 3 -141.4055274 -0.100921E-03 0.754E-02 0.08 1.0 T 4 -141.4056241 -0.966903E-04 0.247E-02 0.08 1.0 T 5 -141.4056124 0.116910E-04 0.216E-02 0.08 1.0 T 6 -141.4056271 -0.146523E-04 0.389E-03 0.08 2.7 T 7 -141.4056274 -0.367266E-06 0.110E-03 0.08 9.4 T 8 -141.4056273 0.109521E-06 0.154E-03 0.08 6.7 T 9 -141.4056275 -0.168162E-06 0.595E-04 0.08 17.4 T 10 -141.4056275 -0.187009E-07 0.538E-04 0.08 19.3 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.043 sec * total energy : -139.2872733 Eh change -0.6080504E-04 Eh gradient norm : 0.0027747 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0444188 α lambda -0.7527805E-05 maximum displ.: 0.0192365 α in ANC's #1, #9, #8, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -141.4052769 -0.141405E+03 0.118E-02 0.08 0.0 T 2 -141.4052389 0.379817E-04 0.433E-02 0.08 1.0 T 3 -141.4052745 -0.355452E-04 0.114E-02 0.08 1.0 T 4 -141.4052625 0.120095E-04 0.158E-02 0.08 1.0 T 5 -141.4052756 -0.130895E-04 0.864E-03 0.08 1.2 T 6 -141.4052787 -0.310687E-05 0.113E-03 0.08 9.2 T 7 -141.4052786 0.570732E-07 0.138E-03 0.08 7.5 T 8 -141.4052787 -0.655553E-07 0.756E-04 0.08 13.7 T 9 -141.4052787 -0.224064E-07 0.201E-04 0.08 51.7 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.039 sec * total energy : -139.2873047 Eh change -0.3139938E-04 Eh gradient norm : 0.0013423 Eh/α predicted -0.1954365E-04 ( -37.76%) displ. norm : 0.2033266 α lambda -0.7371954E-04 maximum displ.: 0.0906763 α in ANC's #1, #9, #8, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -141.4037550 -0.141404E+03 0.530E-02 0.08 0.0 T 2 -141.4024837 0.127130E-02 0.250E-01 0.09 1.0 T 3 -141.4037477 -0.126403E-02 0.355E-02 0.08 1.0 T 4 -141.4035182 0.229534E-03 0.639E-02 0.07 1.0 T 5 -141.4037776 -0.259429E-03 0.159E-02 0.08 1.0 T 6 -141.4037870 -0.937510E-05 0.146E-02 0.08 1.0 T 7 -141.4037948 -0.777247E-05 0.983E-04 0.08 10.5 T 8 -141.4037948 -0.225604E-07 0.147E-03 0.08 7.1 T 9 -141.4037948 -0.273840E-07 0.942E-04 0.08 11.0 T 10 -141.4037948 -0.351603E-07 0.281E-04 0.08 36.9 T SCC iter. ... 0 min, 0.133 sec gradient ... 0 min, 0.040 sec * total energy : -139.2873582 Eh change -0.5354799E-04 Eh gradient norm : 0.0033625 Eh/α predicted -0.3753972E-04 ( -29.90%) displ. norm : 0.0583982 α lambda -0.2666397E-04 maximum displ.: 0.0300798 α in ANC's #1, #9, #4, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -141.4039771 -0.141404E+03 0.139E-02 0.08 0.0 T 2 -141.4039332 0.438818E-04 0.521E-02 0.08 1.0 T 3 -141.4039707 -0.375604E-04 0.180E-02 0.08 1.0 T 4 -141.4039779 -0.712706E-05 0.789E-03 0.08 1.3 T 5 -141.4039766 0.124654E-05 0.693E-03 0.08 1.5 T 6 -141.4039780 -0.137004E-05 0.349E-03 0.08 3.0 T 7 -141.4039789 -0.921334E-06 0.896E-04 0.08 11.6 T 8 -141.4039790 -0.838251E-07 0.374E-04 0.08 27.7 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.038 sec * total energy : -139.2873823 Eh change -0.2408483E-04 Eh gradient norm : 0.0025926 Eh/α predicted -0.1337939E-04 ( -44.45%) displ. norm : 0.2257403 α lambda -0.9015336E-04 maximum displ.: 0.1141480 α in ANC's #1, #9, #4, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -141.4045871 -0.141405E+03 0.497E-02 0.08 0.0 T 2 -141.4043018 0.285351E-03 0.148E-01 0.08 1.0 T 3 -141.4045083 -0.206491E-03 0.627E-02 0.08 1.0 T 4 -141.4045788 -0.705152E-04 0.387E-02 0.08 1.0 T 5 -141.4045704 0.841217E-05 0.288E-02 0.08 1.0 T 6 -141.4045915 -0.211522E-04 0.147E-02 0.08 1.0 T 7 -141.4046086 -0.170292E-04 0.319E-03 0.08 3.3 T 8 -141.4046096 -0.109135E-05 0.125E-03 0.08 8.3 T 9 -141.4046098 -0.110944E-06 0.495E-04 0.08 20.9 T 10 -141.4046098 -0.250310E-08 0.357E-04 0.08 29.1 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.044 sec * total energy : -139.2874458 Eh change -0.6348276E-04 Eh gradient norm : 0.0013048 Eh/α predicted -0.4737393E-04 ( -25.38%) displ. norm : 0.3162149 α lambda -0.4469442E-04 maximum displ.: 0.1642877 α in ANC's #1, #4, #9, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -141.4046073 -0.141405E+03 0.609E-02 0.08 0.0 T 2 -141.4042804 0.326888E-03 0.161E-01 0.08 1.0 T 3 -141.4045099 -0.229463E-03 0.718E-02 0.08 1.0 T 4 -141.4045489 -0.389991E-04 0.633E-02 0.08 1.0 T 5 -141.4045677 -0.188133E-04 0.368E-02 0.09 1.0 T 6 -141.4046129 -0.452204E-04 0.167E-02 0.08 1.0 T 7 -141.4046370 -0.240667E-04 0.437E-03 0.08 2.4 T 8 -141.4046387 -0.170821E-05 0.117E-03 0.08 8.8 T 9 -141.4046388 -0.874883E-07 0.648E-04 0.08 16.0 T 10 -141.4046388 -0.510624E-08 0.341E-04 0.08 30.4 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.040 sec * total energy : -139.2874908 Eh change -0.4504206E-04 Eh gradient norm : 0.0026846 Eh/α predicted -0.2334105E-04 ( -48.18%) displ. norm : 0.2088747 α lambda 0.9339552E-05 maximum displ.: 0.1084947 α in ANC's #1, #4, #9, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -141.4041752 -0.141404E+03 0.400E-02 0.08 0.0 T 2 -141.4040305 0.144702E-03 0.105E-01 0.08 1.0 T 3 -141.4041301 -0.996638E-04 0.484E-02 0.08 1.0 T 4 -141.4041505 -0.203569E-04 0.414E-02 0.08 1.0 T 5 -141.4041556 -0.509083E-05 0.253E-02 0.08 1.0 T 6 -141.4041784 -0.228276E-04 0.106E-02 0.08 1.0 T 7 -141.4041880 -0.957546E-05 0.291E-03 0.08 3.6 T 8 -141.4041887 -0.733146E-06 0.728E-04 0.08 14.2 T 9 -141.4041888 -0.353712E-07 0.422E-04 0.08 24.6 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.042 sec * total energy : -139.2874957 Eh change -0.4873672E-05 Eh gradient norm : 0.0039468 Eh/α predicted 0.4871929E-05 (-199.96%) displ. norm : 0.0447241 α lambda -0.3264239E-04 maximum displ.: 0.0223284 α in ANC's #1, #4, #6, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -141.4048858 -0.141405E+03 0.945E-03 0.08 0.0 T 2 -141.4048321 0.537052E-04 0.456E-02 0.08 1.0 T 3 -141.4048866 -0.544903E-04 0.637E-03 0.08 1.6 T 4 -141.4048838 0.274457E-05 0.815E-03 0.08 1.3 T 5 -141.4048839 -0.138150E-06 0.623E-03 0.08 1.7 T 6 -141.4048870 -0.306574E-05 0.131E-03 0.08 7.9 T 7 -141.4048870 -0.374174E-07 0.761E-04 0.08 13.6 T 8 -141.4048871 -0.346572E-07 0.177E-04 0.08 58.5 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.041 sec * total energy : -139.2875246 Eh change -0.2892131E-04 Eh gradient norm : 0.0026731 Eh/α predicted -0.1635445E-04 ( -43.45%) displ. norm : 0.2030615 α lambda -0.9802671E-04 maximum displ.: 0.1035403 α in ANC's #1, #4, #6, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -141.4059059 -0.141406E+03 0.372E-02 0.08 0.0 T 2 -141.4052854 0.620558E-03 0.161E-01 0.08 1.0 T 3 -141.4059050 -0.619613E-03 0.328E-02 0.08 1.0 T 4 -141.4059024 0.264994E-05 0.241E-02 0.09 1.0 T 5 -141.4058839 0.184751E-04 0.196E-02 0.08 1.0 T 6 -141.4059199 -0.360712E-04 0.418E-03 0.08 2.5 T 7 -141.4059209 -0.969501E-06 0.163E-03 0.08 6.4 T 8 -141.4059210 -0.673519E-07 0.691E-04 0.08 15.0 T 9 -141.4059210 -0.844534E-08 0.361E-04 0.08 28.8 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.038 sec * total energy : -139.2875881 Eh change -0.6349922E-04 Eh gradient norm : 0.0015729 Eh/α predicted -0.5103763E-04 ( -19.62%) displ. norm : 0.3029462 α lambda -0.3614221E-04 maximum displ.: 0.1667387 α in ANC's #1, #4, #6, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -141.4054049 -0.141405E+03 0.451E-02 0.08 0.0 T 2 -141.4046043 0.800650E-03 0.172E-01 0.09 1.0 T 3 -141.4054120 -0.807753E-03 0.427E-02 0.08 1.0 T 4 -141.4054007 0.112930E-04 0.356E-02 0.08 1.0 T 5 -141.4054149 -0.141805E-04 0.189E-02 0.08 1.0 T 6 -141.4054246 -0.971504E-05 0.230E-03 0.08 4.5 T 7 -141.4054245 0.107979E-06 0.197E-03 0.08 5.3 T 8 -141.4054247 -0.246776E-06 0.113E-03 0.08 9.2 T 9 -141.4054248 -0.102543E-06 0.732E-04 0.08 14.2 T 10 -141.4054249 -0.197680E-07 0.323E-04 0.08 32.1 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.043 sec * total energy : -139.2876286 Eh change -0.4046585E-04 Eh gradient norm : 0.0026366 Eh/α predicted -0.1881597E-04 ( -53.50%) displ. norm : 0.1795214 α lambda -0.3441462E-04 maximum displ.: 0.1008850 α in ANC's #1, #4, #6, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -141.4050613 -0.141405E+03 0.240E-02 0.08 0.0 T 2 -141.4049593 0.101974E-03 0.619E-02 0.08 1.0 T 3 -141.4050460 -0.867118E-04 0.355E-02 0.08 1.0 T 4 -141.4050605 -0.144637E-04 0.173E-02 0.08 1.0 T 5 -141.4050629 -0.239557E-05 0.641E-03 0.08 1.6 T 6 -141.4050642 -0.135724E-05 0.198E-03 0.08 5.2 T 7 -141.4050644 -0.147617E-06 0.636E-04 0.08 16.3 T 8 -141.4050644 0.515919E-08 0.720E-04 0.08 14.4 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.046 sec * total energy : -139.2876592 Eh change -0.3066853E-04 Eh gradient norm : 0.0018608 Eh/α predicted -0.1776202E-04 ( -42.08%) displ. norm : 0.4517775 α lambda -0.5885293E-04 maximum displ.: 0.2537840 α in ANC's #1, #4, #6, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -141.4040843 -0.141404E+03 0.611E-02 0.08 0.0 T 2 -141.4024475 0.163675E-02 0.236E-01 0.09 1.0 T 3 -141.4041141 -0.166657E-02 0.505E-02 0.08 1.0 T 4 -141.4040315 0.825434E-04 0.565E-02 0.08 1.0 T 5 -141.4040665 -0.350219E-04 0.286E-02 0.09 1.0 T 6 -141.4041211 -0.545359E-04 0.110E-02 0.08 1.0 T 7 -141.4041251 -0.403726E-05 0.173E-03 0.08 6.0 T 8 -141.4041253 -0.135194E-06 0.991E-04 0.08 10.5 T 9 -141.4041253 -0.421740E-07 0.660E-04 0.08 15.7 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.041 sec * total energy : -139.2877211 Eh change -0.6185651E-04 Eh gradient norm : 0.0013605 Eh/α predicted -0.3209814E-04 ( -48.11%) displ. norm : 0.3296986 α lambda -0.3141731E-04 maximum displ.: 0.1858485 α in ANC's #1, #4, #6, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -141.4042445 -0.141404E+03 0.409E-02 0.08 0.0 T 2 -141.4036192 0.625252E-03 0.145E-01 0.09 1.0 T 3 -141.4042547 -0.635466E-03 0.352E-02 0.08 1.0 T 4 -141.4042046 0.501431E-04 0.428E-02 0.08 1.0 T 5 -141.4042487 -0.441078E-04 0.161E-02 0.09 1.0 T 6 -141.4042504 -0.177311E-05 0.103E-02 0.08 1.0 T 7 -141.4042622 -0.117538E-04 0.235E-03 0.08 4.4 T 8 -141.4042623 -0.102771E-06 0.725E-04 0.08 14.3 T 9 -141.4042623 0.221999E-08 0.620E-04 0.08 16.7 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.042 sec * total energy : -139.2877589 Eh change -0.3776088E-04 Eh gradient norm : 0.0016079 Eh/α predicted -0.1647469E-04 ( -56.37%) displ. norm : 0.4168043 α lambda -0.4204854E-04 maximum displ.: 0.2347575 α in ANC's #1, #4, #6, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -141.4044206 -0.141404E+03 0.635E-02 0.08 0.0 T 2 -141.4006640 0.375659E-02 0.359E-01 0.10 1.0 T 3 -141.4044114 -0.374745E-02 0.500E-02 0.09 1.0 T 4 -141.4043721 0.393885E-04 0.557E-02 0.08 1.0 T 5 -141.4042716 0.100436E-03 0.557E-02 0.10 1.0 T 6 -141.4045013 -0.229700E-03 0.179E-02 0.08 1.0 T 7 -141.4045131 -0.118154E-04 0.359E-03 0.08 2.9 T 8 -141.4045137 -0.524944E-06 0.131E-03 0.08 7.9 T 9 -141.4045137 -0.857095E-07 0.865E-04 0.08 12.0 T 10 -141.4045138 -0.248434E-07 0.405E-04 0.08 25.6 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.037 sec * total energy : -139.2878069 Eh change -0.4802177E-04 Eh gradient norm : 0.0015518 Eh/α predicted -0.2265027E-04 ( -52.83%) displ. norm : 0.4087058 α lambda -0.3921380E-04 maximum displ.: 0.2297641 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -141.4049280 -0.141405E+03 0.561E-02 0.08 0.0 T 2 -141.4028266 0.210140E-02 0.270E-01 0.10 1.0 T 3 -141.4049259 -0.209931E-02 0.396E-02 0.09 1.0 T 4 -141.4047947 0.131202E-03 0.542E-02 0.07 1.0 T 5 -141.4048495 -0.548216E-04 0.407E-02 0.09 1.0 T 6 -141.4049892 -0.139690E-03 0.105E-02 0.08 1.0 T 7 -141.4049916 -0.237784E-05 0.206E-03 0.08 5.0 T 8 -141.4049915 0.856109E-07 0.157E-03 0.08 6.6 T 9 -141.4049917 -0.156434E-06 0.600E-04 0.08 17.3 T 10 -141.4049917 -0.841811E-08 0.209E-04 0.08 49.5 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.041 sec * total energy : -139.2878501 Eh change -0.4320545E-04 Eh gradient norm : 0.0012657 Eh/α predicted -0.2106433E-04 ( -51.25%) displ. norm : 0.3788419 α lambda -0.3332701E-04 maximum displ.: 0.2128570 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -141.4050203 -0.141405E+03 0.668E-02 0.08 0.0 T 2 -141.4006492 0.437109E-02 0.403E-01 0.10 1.0 T 3 -141.4050245 -0.437528E-02 0.434E-02 0.09 1.0 T 4 -141.4049810 0.434802E-04 0.476E-02 0.07 1.0 T 5 -141.4050031 -0.221174E-04 0.472E-02 0.09 1.0 T 6 -141.4051330 -0.129877E-03 0.678E-03 0.08 1.5 T 7 -141.4051336 -0.591937E-06 0.423E-03 0.08 2.4 T 8 -141.4051347 -0.111172E-05 0.890E-04 0.08 11.6 T 9 -141.4051347 -0.594078E-07 0.653E-04 0.08 15.9 T 10 -141.4051348 -0.957269E-08 0.236E-04 0.08 43.9 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.038 sec * total energy : -139.2878889 Eh change -0.3882243E-04 Eh gradient norm : 0.0010824 Eh/α predicted -0.1772799E-04 ( -54.34%) displ. norm : 0.3236629 α lambda -0.3282651E-04 maximum displ.: 0.1775119 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -141.4054268 -0.141405E+03 0.616E-02 0.08 0.0 T 2 -141.4016507 0.377608E-02 0.383E-01 0.10 1.0 T 3 -141.4054375 -0.378679E-02 0.372E-02 0.09 1.0 T 4 -141.4054144 0.230801E-04 0.384E-02 0.07 1.0 T 5 -141.4054598 -0.453927E-04 0.359E-02 0.09 1.0 T 6 -141.4055242 -0.644384E-04 0.538E-03 0.08 1.9 T 7 -141.4055234 0.851875E-06 0.455E-03 0.08 2.3 T 8 -141.4055246 -0.119636E-05 0.843E-04 0.08 12.3 T 9 -141.4055246 -0.692586E-07 0.572E-04 0.08 18.1 T 10 -141.4055247 -0.601787E-08 0.425E-04 0.08 24.4 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.040 sec * total energy : -139.2879285 Eh change -0.3955003E-04 Eh gradient norm : 0.0011637 Eh/α predicted -0.1717954E-04 ( -56.56%) displ. norm : 0.3758359 α lambda -0.4035946E-04 maximum displ.: 0.2004546 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -141.4049191 -0.141405E+03 0.752E-02 0.07 0.0 T 2 -141.3998273 0.509177E-02 0.457E-01 0.10 1.0 T 3 -141.4049498 -0.512249E-02 0.442E-02 0.09 1.0 T 4 -141.4049413 0.843382E-05 0.380E-02 0.07 1.0 T 5 -141.4049681 -0.267318E-04 0.337E-02 0.09 1.0 T 6 -141.4050490 -0.808983E-04 0.743E-03 0.08 1.4 T 7 -141.4050479 0.102236E-05 0.581E-03 0.08 1.8 T 8 -141.4050497 -0.173846E-05 0.105E-03 0.08 9.9 T 9 -141.4050498 -0.891559E-07 0.877E-04 0.08 11.8 T 10 -141.4050498 -0.225316E-07 0.577E-04 0.08 18.0 T SCC iter. ... 0 min, 0.135 sec gradient ... 0 min, 0.039 sec * total energy : -139.2879757 Eh change -0.4729306E-04 Eh gradient norm : 0.0013943 Eh/α predicted -0.2144754E-04 ( -54.65%) displ. norm : 0.4331068 α lambda -0.4030980E-04 maximum displ.: 0.2306579 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -141.4039648 -0.141404E+03 0.798E-02 0.07 0.0 T 2 -141.3980949 0.586996E-02 0.488E-01 0.09 1.0 T 3 -141.4040167 -0.592181E-02 0.520E-02 0.08 1.0 T 4 -141.4040213 -0.460675E-05 0.372E-02 0.07 1.0 T 5 -141.4038782 0.143111E-03 0.501E-02 0.09 1.0 T 6 -141.4041075 -0.229355E-03 0.112E-02 0.08 1.0 T 7 -141.4041091 -0.157798E-05 0.486E-03 0.07 2.1 T 8 -141.4041101 -0.987378E-06 0.141E-03 0.08 7.4 T 9 -141.4041103 -0.196777E-06 0.874E-04 0.08 11.9 T 10 -141.4041103 -0.121989E-07 0.594E-04 0.08 17.4 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.041 sec * total energy : -139.2880231 Eh change -0.4736777E-04 Eh gradient norm : 0.0015796 Eh/α predicted -0.2183821E-04 ( -53.90%) displ. norm : 0.5121760 α lambda -0.4327963E-04 maximum displ.: 0.2742166 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -141.4033762 -0.141403E+03 0.931E-02 0.07 0.0 T 2 -141.3970101 0.636613E-02 0.519E-01 0.08 1.0 T 3 -141.4034235 -0.641345E-02 0.798E-02 0.08 1.0 T 4 -141.4034969 -0.733947E-04 0.345E-02 0.07 1.0 T 5 -141.4031916 0.305272E-03 0.538E-02 0.09 1.0 T 6 -141.4035449 -0.353246E-03 0.147E-02 0.07 1.0 T 7 -141.4035457 -0.836522E-06 0.548E-03 0.07 1.9 T 8 -141.4035467 -0.972578E-06 0.168E-03 0.07 6.2 T 9 -141.4035469 -0.197226E-06 0.132E-03 0.07 7.8 T 10 -141.4035469 -0.392348E-07 0.647E-04 0.07 16.0 T 11 -141.4035469 0.149947E-08 0.568E-04 0.07 18.3 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.041 sec * total energy : -139.2880778 Eh change -0.5465265E-04 Eh gradient norm : 0.0016517 Eh/α predicted -0.2416721E-04 ( -55.78%) displ. norm : 0.7261055 α lambda -0.6116203E-04 maximum displ.: 0.3912567 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -141.4017134 -0.141402E+03 0.127E-01 0.07 0.0 T 2 -141.3920806 0.963279E-02 0.639E-01 0.08 1.0 T 3 -141.4016722 -0.959155E-02 0.135E-01 0.08 1.0 T 4 -141.4019349 -0.262678E-03 0.471E-02 0.06 1.0 T 5 -141.4012293 0.705595E-03 0.791E-02 0.09 1.0 T 6 -141.4020154 -0.786122E-03 0.225E-02 0.07 1.0 T 7 -141.4020209 -0.553767E-05 0.602E-03 0.07 1.7 T 8 -141.4020216 -0.650531E-06 0.256E-03 0.07 4.0 T 9 -141.4020220 -0.416500E-06 0.209E-03 0.07 5.0 T 10 -141.4020221 -0.111137E-06 0.956E-04 0.07 10.8 T 11 -141.4020221 -0.828595E-08 0.629E-04 0.07 16.5 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.036 sec * total energy : -139.2881585 Eh change -0.8075190E-04 Eh gradient norm : 0.0020960 Eh/α predicted -0.3774774E-04 ( -53.25%) displ. norm : 0.6113989 α lambda -0.8973741E-04 maximum displ.: 0.3239408 α in ANC's #4, #1, #2, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -141.4020518 -0.141402E+03 0.113E-01 0.07 0.0 T 2 -141.3962662 0.578562E-02 0.507E-01 0.06 1.0 T 3 -141.4019204 -0.565424E-02 0.142E-01 0.07 1.0 T 4 -141.4022228 -0.302318E-03 0.391E-02 0.06 1.0 T 5 -141.4017459 0.476878E-03 0.625E-02 0.08 1.0 T 6 -141.4022474 -0.501509E-03 0.231E-02 0.06 1.0 T 7 -141.4022705 -0.230613E-04 0.476E-03 0.06 2.2 T 8 -141.4022706 -0.146583E-06 0.208E-03 0.07 5.0 T 9 -141.4022708 -0.185421E-06 0.210E-03 0.06 4.9 T 10 -141.4022709 -0.139141E-06 0.108E-03 0.06 9.6 T 11 -141.4022710 -0.337933E-07 0.236E-04 0.06 43.9 T 12 -141.4022710 -0.173645E-08 0.230E-04 0.06 45.1 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.036 sec * total energy : -139.2882400 Eh change -0.8146827E-04 Eh gradient norm : 0.0022100 Eh/α predicted -0.6164187E-04 ( -24.34%) displ. norm : 0.7144283 α lambda -0.1102194E-03 maximum displ.: 0.3825606 α in ANC's #4, #1, #2, ... * RMSD in coord.: 0.6976183 α energy gain -0.1027541E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9793537068207129E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010140 0.010246 0.010408 0.010523 0.010778 0.010970 0.011087 0.011385 0.011532 0.011793 0.012071 Highest eigenvalues 2.125829 2.136397 2.156268 2.255401 2.259026 2.262495 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -141.4014912 -0.141401E+03 0.133E-01 0.07 0.0 T 2 -141.3958879 0.560323E-02 0.515E-01 0.05 1.0 T 3 -141.4011232 -0.523525E-02 0.181E-01 0.08 1.0 T 4 -141.4017114 -0.588266E-03 0.468E-02 0.06 1.0 T 5 -141.4009530 0.758475E-03 0.790E-02 0.09 1.0 T 6 -141.4017581 -0.805155E-03 0.262E-02 0.06 1.0 T 7 -141.4017913 -0.331394E-04 0.487E-03 0.06 2.1 T 8 -141.4017915 -0.234928E-06 0.217E-03 0.06 4.8 T 9 -141.4017916 -0.856714E-07 0.213E-03 0.06 4.9 T 10 -141.4017917 -0.104621E-06 0.119E-03 0.06 8.7 T 11 -141.4017917 -0.355189E-07 0.464E-04 0.06 22.4 T 12 -141.4017917 -0.178371E-07 0.357E-04 0.06 29.1 T SCC iter. ... 0 min, 0.153 sec gradient ... 0 min, 0.039 sec * total energy : -139.2883388 Eh change -0.9876413E-04 Eh gradient norm : 0.0026524 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0387538 α lambda -0.3347256E-04 maximum displ.: 0.0161837 α in ANC's #7, #2, #13, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -141.4039494 -0.141404E+03 0.169E-02 0.06 0.0 T 2 -141.4037946 0.154826E-03 0.851E-02 0.06 1.0 T 3 -141.4039521 -0.157473E-03 0.968E-03 0.07 1.1 T 4 -141.4039507 0.134488E-05 0.799E-03 0.06 1.3 T 5 -141.4039469 0.383454E-05 0.103E-02 0.07 1.0 T 6 -141.4039557 -0.878041E-05 0.466E-03 0.06 2.2 T 7 -141.4039562 -0.529467E-06 0.962E-04 0.06 10.8 T 8 -141.4039562 -0.103968E-07 0.350E-04 0.06 29.6 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.032 sec * total energy : -139.2883661 Eh change -0.2739678E-04 Eh gradient norm : 0.0013385 Eh/α predicted -0.1677434E-04 ( -38.77%) displ. norm : 0.1793626 α lambda -0.6242460E-04 maximum displ.: 0.0790934 α in ANC's #7, #2, #13, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -141.4082987 -0.141408E+03 0.682E-02 0.07 0.0 T 2 -141.4059032 0.239547E-02 0.347E-01 0.06 1.0 T 3 -141.4083129 -0.240962E-02 0.380E-02 0.07 1.0 T 4 -141.4082970 0.158197E-04 0.317E-02 0.06 1.0 T 5 -141.4082906 0.643544E-05 0.360E-02 0.07 1.0 T 6 -141.4084010 -0.110347E-03 0.819E-03 0.07 1.3 T 7 -141.4084013 -0.363045E-06 0.630E-03 0.07 1.6 T 8 -141.4084021 -0.811109E-06 0.117E-03 0.07 8.9 T 9 -141.4084021 -0.901798E-08 0.956E-04 0.07 10.8 T 10 -141.4084022 -0.526374E-07 0.441E-04 0.07 23.5 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.042 sec * total energy : -139.2884135 Eh change -0.4733024E-04 Eh gradient norm : 0.0029233 Eh/α predicted -0.3165931E-04 ( -33.11%) displ. norm : 0.0566003 α lambda -0.2260047E-04 maximum displ.: 0.0285877 α in ANC's #2, #7, #13, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -141.4072496 -0.141407E+03 0.168E-02 0.07 0.0 T 2 -141.4070786 0.171076E-03 0.859E-02 0.06 1.0 T 3 -141.4072531 -0.174528E-03 0.115E-02 0.06 1.0 T 4 -141.4072540 -0.916635E-06 0.771E-03 0.07 1.3 T 5 -141.4072468 0.721587E-05 0.849E-03 0.07 1.2 T 6 -141.4072552 -0.835733E-05 0.280E-03 0.06 3.7 T 7 -141.4072558 -0.604162E-06 0.111E-03 0.07 9.3 T 8 -141.4072558 -0.286098E-07 0.305E-04 0.07 34.0 T 9 -141.4072558 -0.191139E-08 0.264E-04 0.07 39.3 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.040 sec * total energy : -139.2884337 Eh change -0.2017058E-04 Eh gradient norm : 0.0022943 Eh/α predicted -0.1133667E-04 ( -43.80%) displ. norm : 0.1952641 α lambda -0.6768548E-04 maximum displ.: 0.0987301 α in ANC's #2, #7, #13, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -141.4035415 -0.141404E+03 0.472E-02 0.07 0.0 T 2 -141.4023072 0.123439E-02 0.210E-01 0.05 1.0 T 3 -141.4035721 -0.126494E-02 0.398E-02 0.07 1.0 T 4 -141.4035726 -0.519838E-06 0.255E-02 0.07 1.0 T 5 -141.4035883 -0.156884E-04 0.113E-02 0.07 1.0 T 6 -141.4035875 0.810548E-06 0.604E-03 0.07 1.7 T 7 -141.4035876 -0.148820E-06 0.579E-03 0.07 1.8 T 8 -141.4035916 -0.394274E-05 0.733E-04 0.07 14.1 T 9 -141.4035916 0.589202E-08 0.968E-04 0.07 10.7 T 10 -141.4035916 -0.441679E-07 0.197E-04 0.07 52.6 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.039 sec * total energy : -139.2884796 Eh change -0.4593053E-04 Eh gradient norm : 0.0015081 Eh/α predicted -0.3518227E-04 ( -23.40%) displ. norm : 0.2221696 α lambda -0.2843992E-04 maximum displ.: 0.1193665 α in ANC's #2, #7, #4, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -141.4014267 -0.141401E+03 0.519E-02 0.08 0.0 T 2 -141.4005213 0.905303E-03 0.171E-01 0.05 1.0 T 3 -141.4014294 -0.908090E-03 0.687E-02 0.07 1.0 T 4 -141.4014594 -0.299976E-04 0.242E-02 0.07 1.0 T 5 -141.4014389 0.205261E-04 0.240E-02 0.07 1.0 T 6 -141.4014589 -0.199756E-04 0.101E-02 0.07 1.0 T 7 -141.4014693 -0.104500E-04 0.599E-03 0.07 1.7 T 8 -141.4014737 -0.431726E-05 0.150E-03 0.07 6.9 T 9 -141.4014737 -0.168521E-07 0.174E-03 0.07 6.0 T 10 -141.4014738 -0.134479E-06 0.268E-04 0.07 38.7 T 11 -141.4014738 0.981589E-08 0.469E-04 0.07 22.1 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.037 sec * total energy : -139.2885091 Eh change -0.2949627E-04 Eh gradient norm : 0.0024147 Eh/α predicted -0.1453231E-04 ( -50.73%) displ. norm : 0.1128596 α lambda -0.2900629E-04 maximum displ.: 0.0649892 α in ANC's #2, #4, #7, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -141.4019149 -0.141402E+03 0.271E-02 0.08 0.0 T 2 -141.4018032 0.111740E-03 0.540E-02 0.06 1.0 T 3 -141.4018782 -0.749932E-04 0.408E-02 0.08 1.0 T 4 -141.4019235 -0.453225E-04 0.111E-02 0.07 1.0 T 5 -141.4019026 0.208358E-04 0.172E-02 0.07 1.0 T 6 -141.4019201 -0.174509E-04 0.642E-03 0.07 1.6 T 7 -141.4019250 -0.488952E-05 0.270E-03 0.07 3.8 T 8 -141.4019254 -0.414212E-06 0.107E-03 0.07 9.7 T 9 -141.4019254 -0.579971E-08 0.115E-03 0.07 9.0 T 10 -141.4019255 -0.618034E-07 0.230E-04 0.07 45.0 T 11 -141.4019255 -0.366867E-09 0.136E-04 0.07 76.3 T SCC iter. ... 0 min, 0.156 sec gradient ... 0 min, 0.040 sec * total energy : -139.2885358 Eh change -0.2668940E-04 Eh gradient norm : 0.0020392 Eh/α predicted -0.1468927E-04 ( -44.96%) displ. norm : 0.2617449 α lambda -0.7661126E-04 maximum displ.: 0.1530339 α in ANC's #2, #4, #6, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -141.4036439 -0.141404E+03 0.675E-02 0.08 0.0 T 2 -141.4033307 0.313190E-03 0.126E-01 0.07 1.0 T 3 -141.4035857 -0.254987E-03 0.373E-02 0.08 1.0 T 4 -141.4034993 0.864522E-04 0.417E-02 0.07 1.0 T 5 -141.4036052 -0.105957E-03 0.337E-02 0.08 1.0 T 6 -141.4036810 -0.757905E-04 0.202E-02 0.08 1.0 T 7 -141.4036867 -0.565744E-05 0.447E-03 0.08 2.3 T 8 -141.4036869 -0.266939E-06 0.148E-03 0.08 7.0 T 9 -141.4036867 0.206952E-06 0.291E-03 0.08 3.6 T 10 -141.4036871 -0.341886E-06 0.459E-04 0.08 22.6 T 11 -141.4036871 -0.243628E-08 0.368E-04 0.08 28.2 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.040 sec * total energy : -139.2885978 Eh change -0.6206182E-04 Eh gradient norm : 0.0014242 Eh/α predicted -0.4093067E-04 ( -34.05%) displ. norm : 0.4979117 α lambda -0.7061525E-04 maximum displ.: 0.2987334 α in ANC's #2, #4, #6, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -141.4048095 -0.141405E+03 0.122E-01 0.10 0.0 T 2 -141.4040584 0.751197E-03 0.286E-01 0.09 1.0 T 3 -141.4047732 -0.714844E-03 0.987E-02 0.09 1.0 T 4 -141.4048518 -0.785941E-04 0.690E-02 0.10 1.0 T 5 -141.4047945 0.573001E-04 0.423E-02 0.09 1.0 T 6 -141.4048383 -0.438450E-04 0.231E-02 0.10 1.0 T 7 -141.4049060 -0.676723E-04 0.144E-02 0.09 1.0 T 8 -141.4049127 -0.667333E-05 0.254E-03 0.09 4.1 T 9 -141.4049125 0.140075E-06 0.289E-03 0.09 3.6 T 10 -141.4049128 -0.279794E-06 0.108E-03 0.09 9.6 T 11 -141.4049129 -0.312687E-07 0.629E-04 0.09 16.5 T 12 -141.4049129 -0.234272E-07 0.285E-04 0.09 36.3 T SCC iter. ... 0 min, 0.148 sec gradient ... 0 min, 0.034 sec * total energy : -139.2886680 Eh change -0.7020440E-04 Eh gradient norm : 0.0026921 Eh/α predicted -0.3920033E-04 ( -44.16%) displ. norm : 0.1531618 α lambda -0.3451631E-04 maximum displ.: 0.0990334 α in ANC's #2, #4, #6, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -141.4051516 -0.141405E+03 0.329E-02 0.10 0.0 T 2 -141.4050095 0.142172E-03 0.896E-02 0.10 1.0 T 3 -141.4051491 -0.139600E-03 0.256E-02 0.09 1.0 T 4 -141.4051570 -0.793520E-05 0.202E-02 0.10 1.0 T 5 -141.4051508 0.617248E-05 0.124E-02 0.10 1.0 T 6 -141.4051603 -0.951325E-05 0.381E-03 0.10 2.7 T 7 -141.4051607 -0.336153E-06 0.287E-03 0.10 3.6 T 8 -141.4051614 -0.682578E-06 0.514E-04 0.10 20.2 T 9 -141.4051613 0.211027E-07 0.105E-03 0.10 9.9 T 10 -141.4051614 -0.384519E-07 0.250E-04 0.10 41.4 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.039 sec * total energy : -139.2887001 Eh change -0.3211361E-04 Eh gradient norm : 0.0022864 Eh/α predicted -0.1766508E-04 ( -44.99%) displ. norm : 0.1874468 α lambda -0.7154255E-04 maximum displ.: 0.1201179 α in ANC's #2, #4, #8, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -141.4056551 -0.141406E+03 0.387E-02 0.10 0.0 T 2 -141.4051129 0.542108E-03 0.113E-01 0.12 1.0 T 3 -141.4056805 -0.567543E-03 0.275E-02 0.10 1.0 T 4 -141.4056837 -0.317992E-05 0.257E-02 0.10 1.0 T 5 -141.4056676 0.160271E-04 0.212E-02 0.10 1.0 T 6 -141.4056887 -0.210979E-04 0.344E-03 0.10 3.0 T 7 -141.4056887 0.367037E-07 0.250E-03 0.10 4.1 T 8 -141.4056893 -0.602742E-06 0.118E-03 0.10 8.8 T 9 -141.4056893 -0.997733E-08 0.116E-03 0.10 8.9 T 10 -141.4056894 -0.512564E-07 0.346E-04 0.10 29.9 T 11 -141.4056894 -0.142504E-08 0.193E-04 0.10 53.8 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.035 sec * total energy : -139.2887616 Eh change -0.6140874E-04 Eh gradient norm : 0.0013742 Eh/α predicted -0.3703451E-04 ( -39.69%) displ. norm : 0.4433266 α lambda -0.9175268E-04 maximum displ.: 0.2818733 α in ANC's #2, #4, #8, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -141.4042073 -0.141404E+03 0.898E-02 0.10 0.0 T 2 -141.4018956 0.231174E-02 0.260E-01 0.15 1.0 T 3 -141.4043661 -0.247055E-02 0.505E-02 0.11 1.0 T 4 -141.4043043 0.618368E-04 0.623E-02 0.11 1.0 T 5 -141.4043560 -0.516600E-04 0.451E-02 0.11 1.0 T 6 -141.4043806 -0.245949E-04 0.528E-03 0.11 2.0 T 7 -141.4043777 0.285460E-05 0.737E-03 0.11 1.4 T 8 -141.4043819 -0.421531E-05 0.261E-03 0.11 4.0 T 9 -141.4043818 0.166394E-06 0.380E-03 0.11 2.7 T 10 -141.4043823 -0.578072E-06 0.106E-03 0.11 9.8 T 11 -141.4043824 -0.294885E-07 0.511E-04 0.11 20.3 T 12 -141.4043824 -0.863972E-08 0.126E-04 0.11 82.5 T SCC iter. ... 0 min, 0.147 sec gradient ... 0 min, 0.041 sec * total energy : -139.2888554 Eh change -0.9383364E-04 Eh gradient norm : 0.0027247 Eh/α predicted -0.4988582E-04 ( -46.84%) displ. norm : 0.1743713 α lambda -0.3888891E-04 maximum displ.: 0.1149007 α in ANC's #2, #4, #8, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -141.4039118 -0.141404E+03 0.295E-02 0.11 0.0 T 2 -141.4037511 0.160776E-03 0.857E-02 0.12 1.0 T 3 -141.4039199 -0.168865E-03 0.187E-02 0.11 1.0 T 4 -141.4039191 0.772580E-06 0.208E-02 0.11 1.0 T 5 -141.4039196 -0.462975E-06 0.947E-03 0.11 1.1 T 6 -141.4039211 -0.147064E-05 0.290E-03 0.11 3.6 T 7 -141.4039213 -0.175156E-06 0.155E-03 0.11 6.7 T 8 -141.4039214 -0.173929E-06 0.633E-04 0.11 16.4 T 9 -141.4039214 -0.198198E-07 0.606E-04 0.11 17.1 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.044 sec * total energy : -139.2888907 Eh change -0.3530610E-04 Eh gradient norm : 0.0025927 Eh/α predicted -0.2004043E-04 ( -43.24%) displ. norm : 0.2099191 α lambda -0.5930550E-04 maximum displ.: 0.1376070 α in ANC's #2, #4, #8, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -141.4039132 -0.141404E+03 0.300E-02 0.12 0.0 T 2 -141.4038665 0.466274E-04 0.556E-02 0.12 1.0 T 3 -141.4039105 -0.439809E-04 0.268E-02 0.12 1.0 T 4 -141.4039134 -0.292429E-05 0.221E-02 0.12 1.0 T 5 -141.4039131 0.319919E-06 0.101E-02 0.12 1.0 T 6 -141.4039163 -0.319821E-05 0.391E-03 0.12 2.7 T 7 -141.4039173 -0.965207E-06 0.157E-03 0.12 6.6 T 8 -141.4039175 -0.172168E-06 0.551E-04 0.12 18.8 T 9 -141.4039175 0.454770E-08 0.479E-04 0.12 21.7 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.040 sec * total energy : -139.2889430 Eh change -0.5229693E-04 Eh gradient norm : 0.0016150 Eh/α predicted -0.3095987E-04 ( -40.80%) displ. norm : 0.4564870 α lambda -0.7759580E-04 maximum displ.: 0.3002142 α in ANC's #2, #4, #8, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -141.4035234 -0.141404E+03 0.618E-02 0.13 0.0 T 2 -141.4034625 0.609386E-04 0.716E-02 0.12 1.0 T 3 -141.4034714 -0.889805E-05 0.707E-02 0.12 1.0 T 4 -141.4035014 -0.299697E-04 0.518E-02 0.13 1.0 T 5 -141.4035286 -0.272107E-04 0.193E-02 0.12 1.0 T 6 -141.4035361 -0.750815E-05 0.599E-03 0.12 1.7 T 7 -141.4035362 -0.989497E-07 0.307E-03 0.12 3.4 T 8 -141.4035366 -0.400821E-06 0.161E-03 0.12 6.4 T 9 -141.4035366 -0.233848E-08 0.120E-03 0.12 8.6 T 10 -141.4035367 -0.154448E-06 0.254E-04 0.12 40.9 T 11 -141.4035367 0.201007E-08 0.341E-04 0.12 30.4 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.035 sec * total energy : -139.2890305 Eh change -0.8746143E-04 Eh gradient norm : 0.0017522 Eh/α predicted -0.4239371E-04 ( -51.53%) displ. norm : 0.3656823 α lambda -0.4761021E-04 maximum displ.: 0.2436019 α in ANC's #2, #4, #8, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -141.4034440 -0.141403E+03 0.491E-02 0.13 0.0 T 2 -141.4033558 0.882745E-04 0.611E-02 0.13 1.0 T 3 -141.4034170 -0.612471E-04 0.399E-02 0.13 1.0 T 4 -141.4033313 0.857360E-04 0.529E-02 0.14 1.0 T 5 -141.4034442 -0.112963E-03 0.149E-02 0.13 1.0 T 6 -141.4034615 -0.172127E-04 0.279E-03 0.13 3.7 T 7 -141.4034610 0.444210E-06 0.376E-03 0.13 2.8 T 8 -141.4034618 -0.743082E-06 0.122E-03 0.13 8.5 T 9 -141.4034618 -0.237555E-07 0.736E-04 0.13 14.1 T 10 -141.4034618 -0.346930E-08 0.349E-04 0.13 29.7 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.036 sec * total energy : -139.2890930 Eh change -0.6251916E-04 Eh gradient norm : 0.0023607 Eh/α predicted -0.2522143E-04 ( -59.66%) displ. norm : 0.2787659 α lambda -0.6553047E-04 maximum displ.: 0.1851478 α in ANC's #2, #4, #8, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -141.4039852 -0.141404E+03 0.405E-02 0.14 0.0 T 2 -141.4038066 0.178530E-03 0.844E-02 0.13 1.0 T 3 -141.4039981 -0.191435E-03 0.294E-02 0.13 1.0 T 4 -141.4039544 0.437000E-04 0.295E-02 0.14 1.0 T 5 -141.4039776 -0.232309E-04 0.157E-02 0.14 1.0 T 6 -141.4040058 -0.282389E-04 0.861E-03 0.13 1.2 T 7 -141.4040098 -0.395242E-05 0.165E-03 0.13 6.3 T 8 -141.4040098 -0.252522E-07 0.979E-04 0.13 10.6 T 9 -141.4040098 -0.120841E-07 0.383E-04 0.13 27.1 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.038 sec * total energy : -139.2891548 Eh change -0.6179992E-04 Eh gradient norm : 0.0023256 Eh/α predicted -0.3531286E-04 ( -42.86%) displ. norm : 0.4710092 α lambda -0.1255987E-03 maximum displ.: 0.3097861 α in ANC's #2, #4, #8, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -141.4045313 -0.141405E+03 0.744E-02 0.14 0.0 T 2 -141.4038037 0.727527E-03 0.186E-01 0.13 1.0 T 3 -141.4045989 -0.795126E-03 0.459E-02 0.14 1.0 T 4 -141.4044063 0.192588E-03 0.484E-02 0.14 1.0 T 5 -141.4045407 -0.134444E-03 0.269E-02 0.15 1.0 T 6 -141.4046149 -0.742256E-04 0.205E-02 0.14 1.0 T 7 -141.4046331 -0.181967E-04 0.320E-03 0.14 3.2 T 8 -141.4046332 -0.103201E-06 0.172E-03 0.14 6.0 T 9 -141.4046333 -0.405875E-07 0.698E-04 0.14 14.9 T 10 -141.4046333 0.420070E-08 0.479E-04 0.14 21.6 T SCC iter. ... 0 min, 0.157 sec gradient ... 0 min, 0.042 sec * total energy : -139.2892691 Eh change -0.1142901E-03 Eh gradient norm : 0.0020805 Eh/α predicted -0.7673442E-04 ( -32.86%) displ. norm : 0.5926392 α lambda -0.1554616E-03 maximum displ.: 0.3875073 α in ANC's #2, #4, #1, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -141.4041324 -0.141404E+03 0.975E-02 0.15 0.0 T 2 -141.4027407 0.139166E-02 0.264E-01 0.14 1.0 T 3 -141.4042620 -0.152127E-02 0.532E-02 0.15 1.0 T 4 -141.4039036 0.358461E-03 0.612E-02 0.15 1.0 T 5 -141.4042173 -0.313708E-03 0.293E-02 0.15 1.0 T 6 -141.4042984 -0.811473E-04 0.271E-02 0.14 1.0 T 7 -141.4043258 -0.274048E-04 0.478E-03 0.15 2.2 T 8 -141.4043261 -0.257571E-06 0.198E-03 0.15 5.2 T 9 -141.4043261 -0.598759E-07 0.976E-04 0.15 10.6 T 10 -141.4043261 -0.102474E-08 0.529E-04 0.15 19.6 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.030 sec * total energy : -139.2894017 Eh change -0.1326750E-03 Eh gradient norm : 0.0018895 Eh/α predicted -0.1050346E-03 ( -20.83%) displ. norm : 0.8176986 α lambda -0.1323269E-03 maximum displ.: 0.5305579 α in ANC's #2, #4, #1, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -141.4031452 -0.141403E+03 0.143E-01 0.17 0.0 T 2 -141.4000815 0.306373E-02 0.415E-01 0.14 1.0 T 3 -141.4034143 -0.333279E-02 0.688E-02 0.15 1.0 T 4 -141.4027327 0.681622E-03 0.838E-02 0.16 1.0 T 5 -141.4034289 -0.696284E-03 0.341E-02 0.17 1.0 T 6 -141.4035315 -0.102602E-03 0.367E-02 0.15 1.0 T 7 -141.4035737 -0.421723E-04 0.750E-03 0.16 1.4 T 8 -141.4035745 -0.770458E-06 0.261E-03 0.16 4.0 T 9 -141.4035746 -0.100772E-06 0.160E-03 0.16 6.5 T 10 -141.4035746 -0.371074E-07 0.642E-04 0.16 16.2 T 11 -141.4035746 0.126531E-07 0.846E-04 0.16 12.3 T SCC iter. ... 0 min, 0.167 sec gradient ... 0 min, 0.040 sec * total energy : -139.2895496 Eh change -0.1478245E-03 Eh gradient norm : 0.0020843 Eh/α predicted -0.8582981E-04 ( -41.94%) displ. norm : 0.3340429 α lambda -0.8288957E-04 maximum displ.: 0.2119184 α in ANC's #2, #4, #1, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -141.4045545 -0.141405E+03 0.630E-02 0.16 0.0 T 2 -141.4038528 0.701614E-03 0.205E-01 0.15 1.0 T 3 -141.4046114 -0.758515E-03 0.254E-02 0.16 1.0 T 4 -141.4045281 0.832522E-04 0.332E-02 0.16 1.0 T 5 -141.4045974 -0.692490E-04 0.234E-02 0.16 1.0 T 6 -141.4046261 -0.287750E-04 0.112E-02 0.16 1.0 T 7 -141.4046308 -0.468022E-05 0.361E-03 0.16 2.9 T 8 -141.4046319 -0.109480E-05 0.892E-04 0.16 11.6 T 9 -141.4046319 -0.149139E-07 0.663E-04 0.16 15.6 T 10 -141.4046319 -0.343968E-08 0.258E-04 0.16 40.3 T SCC iter. ... 0 min, 0.160 sec gradient ... 0 min, 0.044 sec * total energy : -139.2896209 Eh change -0.7132782E-04 Eh gradient norm : 0.0020347 Eh/α predicted -0.4607245E-04 ( -35.41%) displ. norm : 0.4081849 α lambda -0.1131980E-03 maximum displ.: 0.2502766 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -141.4054087 -0.141405E+03 0.770E-02 0.16 0.0 T 2 -141.4043840 0.102470E-02 0.252E-01 0.15 1.0 T 3 -141.4054895 -0.110545E-02 0.315E-02 0.16 1.0 T 4 -141.4053865 0.102986E-03 0.398E-02 0.16 1.0 T 5 -141.4054597 -0.731892E-04 0.348E-02 0.17 1.0 T 6 -141.4055096 -0.499826E-04 0.134E-02 0.16 1.0 T 7 -141.4055182 -0.855550E-05 0.401E-03 0.16 2.6 T 8 -141.4055194 -0.117794E-05 0.128E-03 0.16 8.1 T 9 -141.4055194 -0.433509E-07 0.892E-04 0.16 11.6 T 10 -141.4055194 -0.809138E-08 0.378E-04 0.16 27.5 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.037 sec * total energy : -139.2897121 Eh change -0.9121443E-04 Eh gradient norm : 0.0021789 Eh/α predicted -0.6603413E-04 ( -27.61%) displ. norm : 0.3927348 α lambda -0.9623000E-04 maximum displ.: 0.2356324 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -141.4047673 -0.141405E+03 0.699E-02 0.16 0.0 T 2 -141.4039535 0.813783E-03 0.227E-01 0.15 1.0 T 3 -141.4048309 -0.877350E-03 0.301E-02 0.16 1.0 T 4 -141.4047616 0.692520E-04 0.359E-02 0.16 1.0 T 5 -141.4047939 -0.322696E-04 0.365E-02 0.17 1.0 T 6 -141.4048457 -0.518452E-04 0.128E-02 0.16 1.0 T 7 -141.4048537 -0.793745E-05 0.321E-03 0.16 3.2 T 8 -141.4048544 -0.690053E-06 0.131E-03 0.16 7.9 T 9 -141.4048544 -0.471553E-07 0.911E-04 0.16 11.4 T 10 -141.4048544 -0.902887E-08 0.443E-04 0.16 23.4 T SCC iter. ... 0 min, 0.139 sec gradient ... 0 min, 0.038 sec * total energy : -139.2897870 Eh change -0.7493621E-04 Eh gradient norm : 0.0021437 Eh/α predicted -0.5553899E-04 ( -25.88%) displ. norm : 0.3031737 α lambda -0.7105842E-04 maximum displ.: 0.1693843 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -141.4043128 -0.141404E+03 0.501E-02 0.16 0.0 T 2 -141.4039516 0.361219E-03 0.158E-01 0.15 1.0 T 3 -141.4043422 -0.390607E-03 0.229E-02 0.16 1.0 T 4 -141.4043177 0.244642E-04 0.255E-02 0.16 1.0 T 5 -141.4043136 0.408245E-05 0.291E-02 0.16 1.0 T 6 -141.4043468 -0.331744E-04 0.103E-02 0.16 1.0 T 7 -141.4043507 -0.387175E-05 0.189E-03 0.16 5.5 T 8 -141.4043509 -0.208442E-06 0.107E-03 0.16 9.7 T 9 -141.4043509 -0.396180E-07 0.733E-04 0.16 14.1 T 10 -141.4043509 -0.429097E-08 0.479E-04 0.16 21.6 T SCC iter. ... 0 min, 0.138 sec gradient ... 0 min, 0.039 sec * total energy : -139.2898445 Eh change -0.5749589E-04 Eh gradient norm : 0.0019904 Eh/α predicted -0.3879743E-04 ( -32.52%) displ. norm : 0.4420648 α lambda -0.6893261E-04 maximum displ.: 0.2344091 α in ANC's #2, #1, #5, ... * RMSD in coord.: 0.6704318 α energy gain -0.1604548E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9782709682709868E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010164 0.010254 0.010400 0.010540 0.010726 0.011006 0.011188 0.011350 0.011553 0.011913 0.011964 Highest eigenvalues 2.124693 2.141574 2.150588 2.259598 2.261485 2.263630 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -141.4027859 -0.141403E+03 0.635E-02 0.16 0.0 T 2 -141.4023493 0.436636E-03 0.176E-01 0.15 1.0 T 3 -141.4028252 -0.475925E-03 0.333E-02 0.16 1.0 T 4 -141.4027866 0.385812E-04 0.352E-02 0.16 1.0 T 5 -141.4027710 0.156398E-04 0.361E-02 0.16 1.0 T 6 -141.4028314 -0.604096E-04 0.140E-02 0.16 1.0 T 7 -141.4028360 -0.460667E-05 0.218E-03 0.16 4.8 T 8 -141.4028362 -0.241311E-06 0.138E-03 0.16 7.5 T 9 -141.4028363 -0.702313E-07 0.998E-04 0.16 10.4 T 10 -141.4028363 -0.754019E-08 0.763E-04 0.16 13.6 T SCC iter. ... 0 min, 0.138 sec gradient ... 0 min, 0.041 sec * total energy : -139.2899159 Eh change -0.7141145E-04 Eh gradient norm : 0.0018875 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0575619 α lambda -0.2510785E-04 maximum displ.: 0.0234134 α in ANC's #8, #3, #19, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -141.4042100 -0.141404E+03 0.164E-02 0.15 0.0 T 2 -141.4041637 0.463287E-04 0.575E-02 0.16 1.0 T 3 -141.4042130 -0.492782E-04 0.806E-03 0.16 1.3 T 4 -141.4042108 0.221384E-05 0.114E-02 0.16 1.0 T 5 -141.4042126 -0.181539E-05 0.674E-03 0.16 1.5 T 6 -141.4042135 -0.886969E-06 0.304E-03 0.16 3.4 T 7 -141.4042139 -0.392810E-06 0.507E-04 0.16 20.5 T 8 -141.4042139 -0.321464E-08 0.426E-04 0.16 24.3 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.041 sec * total energy : -139.2899462 Eh change -0.3029148E-04 Eh gradient norm : 0.0007634 Eh/α predicted -0.1258616E-04 ( -58.45%) displ. norm : 0.1695801 α lambda -0.4710291E-04 maximum displ.: 0.0764403 α in ANC's #8, #3, #2, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -141.4048996 -0.141405E+03 0.402E-02 0.15 0.0 T 2 -141.4046363 0.263265E-03 0.136E-01 0.17 1.0 T 3 -141.4049164 -0.280125E-03 0.202E-02 0.16 1.0 T 4 -141.4049065 0.988940E-05 0.273E-02 0.15 1.0 T 5 -141.4049165 -0.993210E-05 0.151E-02 0.15 1.0 T 6 -141.4049197 -0.323144E-05 0.594E-03 0.16 1.7 T 7 -141.4049213 -0.161539E-05 0.921E-04 0.16 11.3 T 8 -141.4049213 0.491256E-07 0.109E-03 0.16 9.5 T 9 -141.4049213 -0.650776E-07 0.468E-04 0.16 22.2 T 10 -141.4049213 -0.116879E-07 0.366E-04 0.16 28.3 T SCC iter. ... 0 min, 0.139 sec gradient ... 0 min, 0.043 sec * total energy : -139.2899898 Eh change -0.4351345E-04 Eh gradient norm : 0.0014094 Eh/α predicted -0.2385367E-04 ( -45.18%) displ. norm : 0.1079572 α lambda -0.1700028E-04 maximum displ.: 0.0530497 α in ANC's #8, #3, #2, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -141.4046576 -0.141405E+03 0.246E-02 0.15 0.0 T 2 -141.4045568 0.100830E-03 0.856E-02 0.16 1.0 T 3 -141.4046645 -0.107678E-03 0.103E-02 0.16 1.0 T 4 -141.4046601 0.436617E-05 0.135E-02 0.15 1.0 T 5 -141.4046646 -0.445756E-05 0.540E-03 0.16 1.9 T 6 -141.4046653 -0.759586E-06 0.209E-03 0.16 5.0 T 7 -141.4046657 -0.415282E-06 0.196E-03 0.16 5.3 T 8 -141.4046659 -0.150500E-06 0.481E-04 0.16 21.6 T 9 -141.4046659 -0.576563E-09 0.328E-04 0.16 31.6 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.041 sec * total energy : -139.2900080 Eh change -0.1829271E-04 Eh gradient norm : 0.0012123 Eh/α predicted -0.8546248E-05 ( -53.28%) displ. norm : 0.1502524 α lambda -0.2129042E-04 maximum displ.: 0.0726815 α in ANC's #8, #7, #3, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -141.4045048 -0.141405E+03 0.310E-02 0.15 0.0 T 2 -141.4043277 0.177153E-03 0.108E-01 0.17 1.0 T 3 -141.4045171 -0.189390E-03 0.142E-02 0.16 1.0 T 4 -141.4045123 0.474285E-05 0.165E-02 0.15 1.0 T 5 -141.4045186 -0.628840E-05 0.852E-03 0.16 1.2 T 6 -141.4045193 -0.670212E-06 0.381E-03 0.16 2.7 T 7 -141.4045203 -0.104469E-05 0.303E-03 0.16 3.4 T 8 -141.4045207 -0.325184E-06 0.541E-04 0.16 19.2 T 9 -141.4045207 -0.498108E-08 0.389E-04 0.16 26.7 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.041 sec * total energy : -139.2900335 Eh change -0.2545598E-04 Eh gradient norm : 0.0008227 Eh/α predicted -0.1077165E-04 ( -57.69%) displ. norm : 0.2222956 α lambda -0.2833618E-04 maximum displ.: 0.1038029 α in ANC's #8, #7, #2, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -141.4039927 -0.141404E+03 0.504E-02 0.15 0.0 T 2 -141.4035801 0.412627E-03 0.169E-01 0.17 1.0 T 3 -141.4040235 -0.443483E-03 0.247E-02 0.16 1.0 T 4 -141.4040235 0.606001E-07 0.187E-02 0.15 1.0 T 5 -141.4040283 -0.484715E-05 0.190E-02 0.16 1.0 T 6 -141.4040297 -0.139280E-05 0.786E-03 0.15 1.3 T 7 -141.4040315 -0.180170E-05 0.223E-03 0.16 4.6 T 8 -141.4040317 -0.145807E-06 0.113E-03 0.16 9.1 T 9 -141.4040317 -0.119678E-07 0.984E-04 0.16 10.5 T 10 -141.4040318 -0.883080E-07 0.264E-04 0.16 39.3 T SCC iter. ... 0 min, 0.139 sec gradient ... 0 min, 0.038 sec * total energy : -139.2900638 Eh change -0.3029019E-04 Eh gradient norm : 0.0010229 Eh/α predicted -0.1448285E-04 ( -52.19%) displ. norm : 0.2148874 α lambda -0.2097232E-04 maximum displ.: 0.0953736 α in ANC's #8, #7, #2, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -141.4039413 -0.141404E+03 0.459E-02 0.15 0.0 T 2 -141.4036526 0.288704E-03 0.142E-01 0.16 1.0 T 3 -141.4039626 -0.309930E-03 0.281E-02 0.16 1.0 T 4 -141.4039643 -0.173760E-05 0.197E-02 0.15 1.0 T 5 -141.4039607 0.359892E-05 0.104E-02 0.15 1.0 T 6 -141.4039617 -0.995671E-06 0.923E-03 0.16 1.1 T 7 -141.4039669 -0.520740E-05 0.224E-03 0.15 4.6 T 8 -141.4039670 -0.920004E-07 0.735E-04 0.15 14.1 T 9 -141.4039670 -0.227867E-07 0.509E-04 0.15 20.4 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.040 sec * total energy : -139.2900829 Eh change -0.1913160E-04 Eh gradient norm : 0.0013272 Eh/α predicted -0.1070393E-04 ( -44.05%) displ. norm : 0.1556322 α lambda -0.1479110E-04 maximum displ.: 0.0711745 α in ANC's #2, #7, #3, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -141.4043638 -0.141404E+03 0.413E-02 0.15 0.0 T 2 -141.4041776 0.186142E-03 0.123E-01 0.16 1.0 T 3 -141.4043745 -0.196907E-03 0.278E-02 0.15 1.0 T 4 -141.4043802 -0.563596E-05 0.129E-02 0.15 1.0 T 5 -141.4043801 0.110196E-06 0.626E-03 0.15 1.7 T 6 -141.4043807 -0.590459E-06 0.226E-03 0.15 4.6 T 7 -141.4043805 0.157087E-06 0.212E-03 0.15 4.9 T 8 -141.4043808 -0.317974E-06 0.111E-03 0.15 9.3 T 9 -141.4043809 -0.427641E-07 0.520E-04 0.15 19.9 T 10 -141.4043809 -0.810101E-08 0.193E-04 0.15 53.8 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.039 sec * total energy : -139.2900977 Eh change -0.1478456E-04 Eh gradient norm : 0.0009051 Eh/α predicted -0.7476132E-05 ( -49.43%) displ. norm : 0.1222943 α lambda -0.1220904E-04 maximum displ.: 0.0594430 α in ANC's #2, #7, #3, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -141.4048889 -0.141405E+03 0.305E-02 0.15 0.0 T 2 -141.4048559 0.330725E-04 0.691E-02 0.15 1.0 T 3 -141.4048888 -0.329692E-04 0.206E-02 0.15 1.0 T 4 -141.4048901 -0.130554E-05 0.187E-02 0.15 1.0 T 5 -141.4048910 -0.829691E-06 0.684E-03 0.15 1.5 T 6 -141.4048924 -0.142697E-05 0.246E-03 0.15 4.2 T 7 -141.4048926 -0.186120E-06 0.892E-04 0.15 11.6 T 8 -141.4048926 -0.171543E-07 0.500E-04 0.15 20.7 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.039 sec * total energy : -139.2901116 Eh change -0.1390526E-04 Eh gradient norm : 0.0005833 Eh/α predicted -0.6145403E-05 ( -55.81%) displ. norm : 0.1385763 α lambda -0.1348184E-04 maximum displ.: 0.0687074 α in ANC's #2, #7, #3, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -141.4050432 -0.141405E+03 0.315E-02 0.15 0.0 T 2 -141.4050124 0.307780E-04 0.640E-02 0.14 1.0 T 3 -141.4050448 -0.323872E-04 0.188E-02 0.15 1.0 T 4 -141.4050369 0.783129E-05 0.298E-02 0.15 1.0 T 5 -141.4050459 -0.896926E-05 0.989E-03 0.15 1.0 T 6 -141.4050472 -0.132206E-05 0.267E-03 0.15 3.9 T 7 -141.4050475 -0.302657E-06 0.148E-03 0.15 7.0 T 8 -141.4050477 -0.173821E-06 0.669E-04 0.15 15.5 T 9 -141.4050477 -0.173870E-07 0.361E-04 0.15 28.7 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.040 sec * total energy : -139.2901254 Eh change -0.1374048E-04 Eh gradient norm : 0.0008107 Eh/α predicted -0.6801177E-05 ( -50.50%) displ. norm : 0.1169171 α lambda -0.9105253E-05 maximum displ.: 0.0598078 α in ANC's #2, #7, #5, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -141.4048191 -0.141405E+03 0.277E-02 0.15 0.0 T 2 -141.4047289 0.902401E-04 0.797E-02 0.14 1.0 T 3 -141.4048251 -0.962246E-04 0.156E-02 0.14 1.0 T 4 -141.4048194 0.569695E-05 0.222E-02 0.15 1.0 T 5 -141.4048241 -0.467247E-05 0.893E-03 0.15 1.2 T 6 -141.4048272 -0.305549E-05 0.176E-03 0.14 5.9 T 7 -141.4048274 -0.272272E-06 0.806E-04 0.14 12.9 T 8 -141.4048274 0.528368E-08 0.519E-04 0.14 20.0 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.029 sec * total energy : -139.2901351 Eh change -0.9700009E-05 Eh gradient norm : 0.0008976 Eh/α predicted -0.4583839E-05 ( -52.74%) displ. norm : 0.1126575 α lambda -0.8715838E-05 maximum displ.: 0.0587728 α in ANC's #2, #5, #7, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -141.4046271 -0.141405E+03 0.297E-02 0.15 0.0 T 2 -141.4044418 0.185299E-03 0.109E-01 0.14 1.0 T 3 -141.4046374 -0.195656E-03 0.121E-02 0.14 1.0 T 4 -141.4046047 0.327305E-04 0.229E-02 0.15 1.0 T 5 -141.4046351 -0.304285E-04 0.125E-02 0.15 1.0 T 6 -141.4046401 -0.492711E-05 0.595E-03 0.14 1.7 T 7 -141.4046418 -0.178095E-05 0.105E-03 0.14 9.9 T 8 -141.4046419 -0.430043E-07 0.683E-04 0.14 15.2 T 9 -141.4046419 -0.811735E-08 0.236E-04 0.14 43.8 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.043 sec * total energy : -139.2901454 Eh change -0.1038394E-04 Eh gradient norm : 0.0007256 Eh/α predicted -0.4384450E-05 ( -57.78%) displ. norm : 0.1460809 α lambda -0.1106926E-04 maximum displ.: 0.0774338 α in ANC's #2, #5, #7, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -141.4042946 -0.141404E+03 0.433E-02 0.15 0.0 T 2 -141.4039074 0.387209E-03 0.163E-01 0.13 1.0 T 3 -141.4043173 -0.409916E-03 0.161E-02 0.14 1.0 T 4 -141.4042762 0.410214E-04 0.270E-02 0.14 1.0 T 5 -141.4043092 -0.329244E-04 0.173E-02 0.15 1.0 T 6 -141.4043235 -0.143174E-04 0.628E-03 0.14 1.7 T 7 -141.4043236 -0.156108E-06 0.172E-03 0.14 6.0 T 8 -141.4043240 -0.360991E-06 0.970E-04 0.14 10.7 T 9 -141.4043240 -0.302373E-07 0.302E-04 0.14 34.3 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.040 sec * total energy : -139.2901580 Eh change -0.1258111E-04 Eh gradient norm : 0.0006540 Eh/α predicted -0.5589634E-05 ( -55.57%) displ. norm : 0.1574929 α lambda -0.9936831E-05 maximum displ.: 0.0854597 α in ANC's #2, #5, #7, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -141.4040507 -0.141404E+03 0.427E-02 0.15 0.0 T 2 -141.4037140 0.336718E-03 0.150E-01 0.14 1.0 T 3 -141.4040723 -0.358335E-03 0.163E-02 0.14 1.0 T 4 -141.4040147 0.575802E-04 0.295E-02 0.14 1.0 T 5 -141.4040653 -0.505863E-04 0.192E-02 0.15 1.0 T 6 -141.4040774 -0.120390E-04 0.575E-03 0.15 1.8 T 7 -141.4040781 -0.717359E-06 0.163E-03 0.14 6.4 T 8 -141.4040784 -0.298766E-06 0.911E-04 0.14 11.4 T 9 -141.4040784 -0.293431E-07 0.319E-04 0.14 32.5 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.037 sec * total energy : -139.2901689 Eh change -0.1090797E-04 Eh gradient norm : 0.0008056 Eh/α predicted -0.5027123E-05 ( -53.91%) displ. norm : 0.1586632 α lambda -0.8978387E-05 maximum displ.: 0.0874163 α in ANC's #2, #5, #3, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -141.4040066 -0.141404E+03 0.358E-02 0.15 0.0 T 2 -141.4038290 0.177555E-03 0.105E-01 0.14 1.0 T 3 -141.4040201 -0.191091E-03 0.161E-02 0.15 1.0 T 4 -141.4039577 0.624226E-04 0.278E-02 0.15 1.0 T 5 -141.4040153 -0.576315E-04 0.139E-02 0.15 1.0 T 6 -141.4040222 -0.686543E-05 0.387E-03 0.15 2.7 T 7 -141.4040228 -0.594241E-06 0.148E-03 0.15 7.0 T 8 -141.4040230 -0.254006E-06 0.625E-04 0.15 16.6 T 9 -141.4040231 -0.103688E-07 0.329E-04 0.15 31.5 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.038 sec * total energy : -139.2901794 Eh change -0.1046351E-04 Eh gradient norm : 0.0008630 Eh/α predicted -0.4544303E-05 ( -56.57%) displ. norm : 0.2051202 α lambda -0.1170740E-04 maximum displ.: 0.1135071 α in ANC's #2, #3, #5, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -141.4040066 -0.141404E+03 0.377E-02 0.15 0.0 T 2 -141.4038882 0.118414E-03 0.712E-02 0.15 1.0 T 3 -141.4040164 -0.128200E-03 0.260E-02 0.15 1.0 T 4 -141.4039335 0.828328E-04 0.305E-02 0.15 1.0 T 5 -141.4040124 -0.789172E-04 0.126E-02 0.15 1.0 T 6 -141.4040203 -0.789475E-05 0.318E-03 0.15 3.3 T 7 -141.4040204 -0.102953E-06 0.162E-03 0.15 6.4 T 8 -141.4040207 -0.255433E-06 0.576E-04 0.15 18.0 T 9 -141.4040207 -0.537494E-08 0.505E-04 0.15 20.5 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.034 sec * total energy : -139.2901936 Eh change -0.1422930E-04 Eh gradient norm : 0.0008983 Eh/α predicted -0.5967658E-05 ( -58.06%) displ. norm : 0.3035997 α lambda -0.1700468E-04 maximum displ.: 0.1679676 α in ANC's #2, #3, #5, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -141.4038894 -0.141404E+03 0.507E-02 0.15 0.0 T 2 -141.4037829 0.106537E-03 0.497E-02 0.15 1.0 T 3 -141.4037677 0.151340E-04 0.501E-02 0.15 1.0 T 4 -141.4038717 -0.104001E-03 0.564E-02 0.15 1.0 T 5 -141.4039037 -0.319584E-04 0.742E-03 0.15 1.4 T 6 -141.4039048 -0.108641E-05 0.737E-03 0.15 1.4 T 7 -141.4039080 -0.323965E-05 0.271E-03 0.15 3.8 T 8 -141.4039081 -0.668276E-07 0.747E-04 0.15 13.9 T 9 -141.4039081 0.608190E-08 0.896E-04 0.15 11.6 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.038 sec * total energy : -139.2902146 Eh change -0.2102121E-04 Eh gradient norm : 0.0010174 Eh/α predicted -0.8853399E-05 ( -57.88%) displ. norm : 0.4531786 α lambda -0.2401617E-04 maximum displ.: 0.2504144 α in ANC's #2, #3, #5, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -141.4032449 -0.141403E+03 0.765E-02 0.15 0.0 T 2 -141.4030611 0.183789E-03 0.748E-02 0.15 1.0 T 3 -141.4030825 -0.214535E-04 0.586E-02 0.15 1.0 T 4 -141.4030529 0.296151E-04 0.688E-02 0.16 1.0 T 5 -141.4032771 -0.224149E-03 0.108E-02 0.15 1.0 T 6 -141.4032832 -0.612952E-05 0.541E-03 0.15 1.9 T 7 -141.4032839 -0.691510E-06 0.527E-03 0.15 2.0 T 8 -141.4032844 -0.534962E-06 0.123E-03 0.15 8.4 T 9 -141.4032844 0.288830E-07 0.132E-03 0.15 7.9 T 10 -141.4032845 -0.495573E-07 0.419E-04 0.15 24.7 T 11 -141.4032845 -0.329877E-08 0.200E-04 0.15 51.8 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.037 sec * total energy : -139.2902401 Eh change -0.2547980E-04 Eh gradient norm : 0.0013405 Eh/α predicted -0.1310692E-04 ( -48.56%) displ. norm : 0.2154502 α lambda -0.1365257E-04 maximum displ.: 0.1175361 α in ANC's #2, #3, #5, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -141.4041731 -0.141404E+03 0.411E-02 0.15 0.0 T 2 -141.4041030 0.701682E-04 0.763E-02 0.15 1.0 T 3 -141.4041760 -0.730429E-04 0.304E-02 0.15 1.0 T 4 -141.4041656 0.104067E-04 0.407E-02 0.15 1.0 T 5 -141.4041815 -0.158700E-04 0.875E-03 0.15 1.2 T 6 -141.4041831 -0.165011E-05 0.312E-03 0.15 3.3 T 7 -141.4041833 -0.141682E-06 0.148E-03 0.15 7.0 T 8 -141.4041834 -0.108146E-06 0.102E-03 0.15 10.1 T 9 -141.4041834 -0.586998E-07 0.547E-04 0.15 18.9 T 10 -141.4041834 -0.160982E-07 0.285E-04 0.15 36.3 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.037 sec * total energy : -139.2902548 Eh change -0.1471281E-04 Eh gradient norm : 0.0010291 Eh/α predicted -0.6970753E-05 ( -52.62%) displ. norm : 0.1634256 α lambda -0.1184499E-04 maximum displ.: 0.0846453 α in ANC's #2, #3, #5, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -141.4043943 -0.141404E+03 0.383E-02 0.15 0.0 T 2 -141.4043310 0.632693E-04 0.879E-02 0.15 1.0 T 3 -141.4043970 -0.659962E-04 0.251E-02 0.15 1.0 T 4 -141.4043943 0.268290E-05 0.294E-02 0.15 1.0 T 5 -141.4043996 -0.526665E-05 0.860E-03 0.15 1.2 T 6 -141.4044010 -0.144570E-05 0.307E-03 0.15 3.4 T 7 -141.4044014 -0.346150E-06 0.124E-03 0.15 8.4 T 8 -141.4044015 -0.663978E-07 0.781E-04 0.15 13.3 T 9 -141.4044015 -0.276991E-07 0.428E-04 0.15 24.2 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.034 sec * total energy : -139.2902666 Eh change -0.1173708E-04 Eh gradient norm : 0.0007099 Eh/α predicted -0.5995873E-05 ( -48.92%) displ. norm : 0.0786649 α lambda -0.5823091E-05 maximum displ.: 0.0323559 α in ANC's #3, #2, #9, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -141.4042531 -0.141404E+03 0.203E-02 0.15 0.0 T 2 -141.4042415 0.115161E-04 0.437E-02 0.15 1.0 T 3 -141.4042534 -0.118976E-04 0.130E-02 0.15 1.0 T 4 -141.4042529 0.564973E-06 0.147E-02 0.15 1.0 T 5 -141.4042542 -0.132681E-05 0.426E-03 0.15 2.4 T 6 -141.4042546 -0.391490E-06 0.194E-03 0.15 5.3 T 7 -141.4042547 -0.145860E-06 0.872E-04 0.15 11.9 T 8 -141.4042548 -0.657176E-07 0.393E-04 0.15 26.4 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.037 sec * total energy : -139.2902712 Eh change -0.4620968E-05 Eh gradient norm : 0.0006108 Eh/α predicted -0.2922030E-05 ( -36.77%) displ. norm : 0.0320763 α lambda -0.2447904E-05 maximum displ.: 0.0124457 α in ANC's #10, #4, #1, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 87 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0419160 Eh -26.3027 kcal/mol total RMSD : 1.8114132 a0 0.9586 Å total power (kW/mol): -1.2649464 (step) -6.5950 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 16.687 sec optimizer setup ... 0 min, 0.001 sec ( 0.005%) model hessian ... 0 min, 0.322 sec ( 1.930%) ANC generation ... 0 min, 0.029 sec ( 0.173%) coordinate transformation ... 0 min, 0.006 sec ( 0.037%) single point calculation ... 0 min, 16.199 sec ( 97.077%) optimization log ... 0 min, 0.026 sec ( 0.157%) hessian update ... 0 min, 0.008 sec ( 0.049%) rational function ... 0 min, 0.015 sec ( 0.088%) ================ final structure: ================ 93 xtb: 6.5.1 (b24c23e) N -2.95297946715417 3.99569665094170 7.18037434297822 Mo -2.21391131136044 2.45032349093649 6.29556973016592 N -2.20705742477718 1.37177633924758 7.91639490351830 C -1.05969647474340 1.25688230023328 8.79231486845513 C -0.41560327517633 2.63585714722849 8.89849583003392 N -0.42849063788015 3.24194649039693 7.55992100821537 C -0.68412309834283 4.68706812242608 7.63176217666134 C -2.15591665662426 4.92549295585000 7.94544353778643 C 0.82177486511314 2.97923215500866 6.84141720695618 C 0.54043930931536 3.12417342971278 5.32958160712974 N -0.73729965042625 2.51492646389708 5.09752718712853 H -2.42103162208171 5.96463074946059 7.70314546426932 H -2.36420536736408 4.78189698452904 9.01941866638766 H -0.46723182362162 5.12070019879311 6.65371427580508 H -0.04080228648061 5.16070926686959 8.38203718543611 H 1.33891662248916 2.65341818770037 4.74626237100763 H 0.49668191025404 4.18056442004306 5.04115623989226 H 1.11917830656190 1.94538550731354 7.04135540311328 H 1.61996751063673 3.65561070581519 7.16445519124133 H -1.35528010038702 0.91079095742421 9.78963302922242 H -0.34317059537821 0.51990362281676 8.38470405188040 H -1.02047719394892 3.24815286722167 9.57032665112149 H 0.60170521415534 2.57744366714235 9.29869428536339 C -4.35439250384498 4.08799623277633 7.51599750644025 C -5.06912711904415 3.17278915689365 6.58484123940651 C -6.13346425609909 3.54114900068185 5.84130184987963 C -6.70044978756041 2.71809520577219 4.81567666358747 N -5.91095417280308 1.72737834674859 4.34707162597085 C -6.39728614449508 0.95299253115085 3.38712918858224 N -7.53886213996296 1.06358503392725 2.76649364104593 C -8.35972617406588 2.06775179498650 3.18190395501027 C -9.59865300322728 2.23646951977674 2.54653041395418 C -10.45646913225920 3.22913183023978 2.95629817193377 C -10.10539067453628 4.07452946651512 4.00978348342311 C -8.89568063491162 3.93124331107599 4.64791338315185 C -7.98901673907940 2.94004498286033 4.24216467017854 C -0.72498297932645 1.12906453614438 4.63656929012288 C -1.86200113411554 0.34913968967251 5.26602150132097 C -2.71964571919030 -0.45701609326267 4.48712373969026 C -3.07670458441417 -0.31647847059622 3.14290220110700 N -2.75577240109121 0.83609071444248 2.48572477206227 C -3.16358243180338 0.98370039811039 1.23663240109434 N -3.86371836767116 0.16322275870518 0.50524453573366 C -4.18684413666863 -1.02827703263642 1.08933886590416 C -4.92065509763743 -1.95910653130444 0.33996885590766 C -5.23951817083326 -3.18308862611797 0.87493177142048 C -4.82173774374852 -3.51380511357508 2.16360376778924 C -4.10761804345399 -2.61103959877079 2.91821657568271 C -3.79102609129983 -1.34376190573418 2.41530123444388 C -3.24012609094348 0.39352420789599 8.19237109335402 C -4.32138996226481 1.00172214174590 9.03203552404130 C -5.62098194206673 1.07983225917496 8.69451726240672 C -6.25688974547505 0.51244706742547 7.52802617381352 N -5.60124875369445 -0.42512162301572 6.82811123482131 C -6.24812435746183 -1.04316561452420 5.85410752926109 N -7.49640155946330 -0.90131006240842 5.49826392319104 C -8.17894077866772 0.09177432829982 6.11868602784126 C -9.50607285260535 0.34325143779006 5.72703640671339 C -10.20530963986512 1.37777724709913 6.29041013600510 C -9.60526571554690 2.19261944082483 7.25677138126246 C -8.32024520772571 1.95282955441625 7.67415305701620 C -7.58224992111852 0.88252055692279 7.13944219174543 H -4.72702074031138 5.11902780576241 7.41669026182709 H -4.50006272083646 3.77131707365802 8.56674394923495 H -4.65311815031216 2.17104593725415 6.50965533104934 H -6.59140162868983 4.50585889872571 6.01228002219170 H -5.74923531019576 0.15223121862777 3.05924402168891 H -9.84836923572774 1.56209741462837 1.74236010987927 H -11.40958830387000 3.35352671359777 2.46504321755564 H -10.79152990913897 4.84420844913781 4.32882627023896 H -8.64101713140174 4.58649121098712 5.46633861171050 H 0.22609133608668 0.65779121257168 4.92895329261321 H -0.80531407578859 1.10146420196889 3.54011313516150 H -1.53212223702795 -0.18074439374999 6.16254680179328 H -3.17434462998243 -1.28848419447296 5.00803752914688 H -2.88778936529361 1.92833439044640 0.77140799195863 H -5.21580942720435 -1.67973913082812 -0.65944364376202 H -5.80633176699378 -3.89625405470079 0.29583412234291 H -5.05918423148584 -4.48406868777073 2.57303826730383 H -3.78357786647689 -2.89292298319539 3.90942871426692 H -2.82151477169097 -0.48482309076988 8.70549093356764 H -3.69393953907772 0.04794699806012 7.25827000911718 H -3.99260205128031 1.46387995880898 9.95482407895012 H -6.28989874132026 1.60052069959973 9.36521844210599 H -5.67878472083787 -1.78976163526046 5.31012586357249 H -9.93008648449101 -0.28235986664936 4.95706396385316 H -11.21961989107162 1.57611254198274 5.97977646986606 H -10.16392743485392 3.01524214810929 7.67626048251461 H -7.86789469269645 2.59951544545726 8.41008814217421 N -3.33082488248364 2.52572035439636 4.42186039280593 H -4.28663466756007 2.10616104785915 4.45940182744821 H -2.88891390106303 1.95979532476596 3.66460780523514 H -3.44889266959615 3.47549522991253 4.07478112251527 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9280 N1-C8=1.4440 N1-C24=1.4440 Mo2-N1=1.9280 Mo2-N3=1.9469 Mo2-N6=2.3266 Mo2-N11=1.9026 Mo2-C37=2.5913 Mo2-C38=2.3662 Mo2-N90=2.1827 N3-Mo2=1.9469 N3-C4=1.4481 N3-C50=1.4493 C4-N3=1.4481 C4-C5=1.5257 C4-H20=1.0963 C4-H21=1.1058 C5-C4=1.5257 C5-N6=1.4695 C5-H22=1.0918 C5-H23=1.0948 N6-Mo2=2.3266 N6-C5=1.4695 N6-C7=1.4693 N6-C9=1.4658 C7-N6=1.4693 C7-C8=1.5236 C7-H14=1.0916 C7-H15=1.0960 C8-N1=1.4440 C8-C7=1.5236 C8-H12=1.0995 C8-H13=1.1034 C9-N6=1.4658 C9-C10=1.5446 C9-H18=1.0942 C9-H19=1.0950 C10-C9=1.5446 C10-N11=1.4345 C10-H16=1.0952 C10-H17=1.0959 N11-Mo2=1.9026 N11-C10=1.4345 N11-C37=1.4606 H12-C8=1.0995 H13-C8=1.1034 H14-C7=1.0916 H15-C7=1.0960 H16-C10=1.0952 H17-C10=1.0959 H18-C9=1.0942 H19-C9=1.0950 H20-C4=1.0963 H21-C4=1.1058 H22-C5=1.0918 H23-C5=1.0948 C24-N1=1.4440 C24-C25=1.4885 C24-H63=1.1008 C24-H64=1.1071 C25-C24=1.4885 C25-C26=1.3496 C25-H65=1.0873 C26-C25=1.3496 C26-C27=1.4321 C26-H66=1.0815 C27-C26=1.4321 C27-N28=1.3507 C27-C36=1.4278 N28-C27=1.3507 N28-C29=1.3258 C29-N28=1.3258 C29-N30=1.3041 C29-H67=1.0811 N30-C29=1.3041 N30-C31=1.3619 C31-N30=1.3619 C31-C32=1.4025 C31-C36=1.4221 C32-C31=1.4025 C32-C33=1.3745 C32-H68=1.0788 C33-C32=1.3745 C33-C34=1.3956 C33-H69=1.0795 C34-C33=1.3956 C34-C35=1.3752 C34-H70=1.0793 C35-C34=1.3752 C35-C36=1.4033 C35-H71=1.0789 C36-C27=1.4278 C36-C31=1.4221 C36-C35=1.4033 C37-Mo2=2.5913 C37-N11=1.4606 C37-C38=1.5157 C37-H72=1.1010 C37-H73=1.0997 C38-Mo2=2.3662 C38-C37=1.5157 C38-C39=1.4114 C38-H74=1.0924 C39-C38=1.4114 C39-C40=1.3979 C39-H75=1.0814 C40-C39=1.3979 C40-N41=1.3650 C40-C49=1.4474 N41-C40=1.3650 N41-C42=1.3222 C42-N41=1.3222 C42-N43=1.3032 C42-H76=1.0885 N43-C42=1.3032 N43-C44=1.3657 C44-N43=1.3657 C44-C45=1.4023 C44-C49=1.4193 C45-C44=1.4023 C45-C46=1.3733 C45-H77=1.0789 C46-C45=1.3733 C46-C47=1.3945 C46-H78=1.0795 C47-C46=1.3945 C47-C48=1.3764 C47-H79=1.0796 C48-C47=1.3764 C48-C49=1.3997 C48-H80=1.0803 C49-C40=1.4474 C49-C44=1.4193 C49-C48=1.3997 C50-N3=1.4493 C50-C51=1.4980 C50-H81=1.1000 C50-H82=1.0945 C51-C50=1.4980 C51-C52=1.3450 C51-H83=1.0832 C52-C51=1.3450 C52-C53=1.4446 C52-H84=1.0809 C53-C52=1.4446 C53-N54=1.3412 C53-C62=1.4299 N54-C53=1.3412 N54-C55=1.3225 C55-N54=1.3225 C55-N56=1.3057 C55-H85=1.0851 N56-C55=1.3057 N56-C57=1.3554 C57-N56=1.3554 C57-C58=1.4064 C57-C62=1.4224 C58-C57=1.4064 C58-C59=1.3699 C58-H86=1.0789 C59-C58=1.3699 C59-C60=1.3992 C59-H87=1.0792 C60-C59=1.3992 C60-C61=1.3722 C60-H88=1.0793 C61-C60=1.3722 C61-C62=1.4057 C61-H89=1.0791 C62-C53=1.4299 C62-C57=1.4224 C62-C61=1.4057 H63-C24=1.1008 H64-C24=1.1071 H65-C25=1.0873 H66-C26=1.0815 H67-C29=1.0811 H68-C32=1.0788 H69-C33=1.0795 H70-C34=1.0793 H71-C35=1.0789 H72-C37=1.1010 H73-C37=1.0997 H74-C38=1.0924 H75-C39=1.0814 H76-C42=1.0885 H77-C45=1.0789 H78-C46=1.0795 H79-C47=1.0796 H80-C48=1.0803 H81-C50=1.1000 H82-C50=1.0945 H83-C51=1.0832 H84-C52=1.0809 H85-C55=1.0851 H86-C58=1.0789 H87-C59=1.0792 H88-C60=1.0793 H89-C61=1.0791 N90-Mo2=2.1827 N90-H91=1.0445 N90-H92=1.0435 N90-H93=1.0181 H91-N90=1.0445 H92-N90=1.0435 H93-N90=1.0181 C H Rav=1.0891 sigma=0.0091 Rmin=1.0788 Rmax=1.1071 39 C C Rav=1.4211 sigma=0.0512 Rmin=1.3450 Rmax=1.5446 33 N H Rav=1.0354 sigma=0.0122 Rmin=1.0181 Rmax=1.0445 3 N C Rav=1.3861 sigma=0.0618 Rmin=1.3032 Rmax=1.4695 21 Mo C Rav=2.4787 sigma=0.1126 Rmin=2.3662 Rmax=2.5913 2 Mo N Rav=2.0573 sigma=0.1680 Rmin=1.9026 Rmax=2.3266 5 selected bond angles (degree) -------------------- C8-N1-Mo2=123.21 C24-N1-Mo2=122.00 C24-N1-C8=111.80 N3-Mo2-N1= 93.63 N6-Mo2-N1= 76.82 N6-Mo2-N3= 74.54 N11-Mo2-N1=124.00 N11-Mo2-N3=122.70 N11-Mo2-N6= 74.64 C37-Mo2-N1=157.33 C37-Mo2-N3=104.39 C37-Mo2-N6= 94.62 C37-Mo2-N11= 33.72 C38-Mo2-N1=165.57 C38-Mo2-N3= 82.52 C38-Mo2-N6=115.12 C38-Mo2-N11= 68.95 C38-Mo2-C37= 35.23 N90-Mo2-N1= 99.79 N90-Mo2-N3=137.36 N90-Mo2-N6=147.94 N90-Mo2-N11= 81.69 N90-Mo2-C37= 76.23 N90-Mo2-C38= 74.53 C4-N3-Mo2=123.39 C50-N3-Mo2=122.00 C50-N3-C4=113.33 C5-C4-N3=107.75 H20-C4-N3=111.21 H20-C4-C5=109.62 H21-C4-N3=110.08 H21-C4-C5=110.76 H21-C4-H20=107.44 N6-C5-C4=107.80 H22-C5-C4=108.41 H22-C5-N6=108.93 H23-C5-C4=111.69 H23-C5-N6=111.29 H23-C5-H22=108.65 C5-N6-Mo2=111.19 C7-N6-Mo2=103.16 C7-N6-C5=111.26 C9-N6-Mo2=109.10 C9-N6-C5=111.42 C9-N6-C7=110.41 C8-C7-N6=109.39 H14-C7-N6=108.20 H14-C7-C8=108.31 H15-C7-N6=110.88 H15-C7-C8=111.01 H15-C7-H14=108.97 C7-C8-N1=108.87 H12-C8-N1=111.02 H12-C8-C7=109.60 H13-C8-N1=109.13 H13-C8-C7=111.25 H13-C8-H12=106.98 C10-C9-N6=107.92 H18-C9-N6=108.16 H18-C9-C10=108.48 H19-C9-N6=111.50 H19-C9-C10=111.32 H19-C9-H18=109.37 N11-C10-C9=106.30 H16-C10-C9=110.38 H16-C10-N11=112.38 H17-C10-C9=110.81 H17-C10-N11=109.35 H17-C10-H16=107.65 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8= 81.67 N3-Mo2-N1-C24=282.85 N6-Mo2-N1-C8= 8.48 N6-Mo2-N1-C24=209.66 N11-Mo2-N1-C8=307.57 N11-Mo2-N1-C24=148.75 C37-Mo2-N1-C8=298.73 C37-Mo2-N1-C24=139.91 C38-Mo2-N1-C8=155.58 C38-Mo2-N1-C24=356.77 N90-Mo2-N1-C8=221.04 N90-Mo2-N1-C24= 62.22 C4-N3-Mo2-N1=266.22 C4-N3-Mo2-N6=341.48 C4-N3-Mo2-N11= 41.19 C4-N3-Mo2-C37= 72.35 C4-N3-Mo2-C38=100.20 C4-N3-Mo2-N90=157.53 C50-N3-Mo2-N1= 99.99 C50-N3-Mo2-N6=175.25 C50-N3-Mo2-N11=234.96 C50-N3-Mo2-C37=266.12 C50-N3-Mo2-C38=293.97 C50-N3-Mo2-N90=351.30 C5-C4-N3-Mo2= 40.01 C5-C4-N3-C50=207.31 H20-C4-N3-Mo2=160.17 H20-C4-N3-C50=327.48 H21-C4-N3-Mo2=279.12 H21-C4-N3-C50= 86.43 N6-C5-C4-N3=318.95 N6-C5-C4-H20=197.80 N6-C5-C4-H21= 79.41 H22-C5-C4-N3= 76.72 H22-C5-C4-H20=315.57 H22-C5-C4-H21=197.18 H23-C5-C4-N3=196.40 H23-C5-C4-H20= 75.24 H23-C5-C4-H21=316.86 C5-N6-Mo2-N1= 89.89 C5-N6-Mo2-N3=352.29 C5-N6-Mo2-N11=221.19 C5-N6-Mo2-C37=248.62 C5-N6-Mo2-C38=278.49 C5-N6-Mo2-N90=177.34 C7-N6-Mo2-N1=330.55 C7-N6-Mo2-N3=232.95 C7-N6-Mo2-N11=101.85 C7-N6-Mo2-C37=129.28 C7-N6-Mo2-C38=159.14 C7-N6-Mo2-N90= 57.99 C9-N6-Mo2-N1=213.17 C9-N6-Mo2-N3=115.57 C9-N6-Mo2-N11=344.47 C9-N6-Mo2-C37= 11.90 C9-N6-Mo2-C38= 41.76 C9-N6-Mo2-N90=300.61 Mo2-N6-C5-C4= 28.55 Mo2-N6-C5-H22=271.12 Mo2-N6-C5-H23=151.35 C7-N6-C5-C4=142.94 C7-N6-C5-H22= 25.50 C7-N6-C5-H23=265.73 C9-N6-C5-C4=266.61 C9-N6-C5-H22=149.18 C9-N6-C5-H23= 29.41 C8-C7-N6-Mo2= 44.80 C8-C7-N6-C5=285.50 C8-C7-N6-C9=161.25 H14-C7-N6-Mo2=287.00 H14-C7-N6-C5=167.70 H14-C7-N6-C9= 43.45 H15-C7-N6-Mo2=167.55 H15-C7-N6-C5= 48.25 H15-C7-N6-C9=284.00 C7-C8-N1-Mo2= 14.28 C7-C8-N1-C24=175.01 H12-C8-N1-Mo2=135.01 H12-C8-N1-C24=295.74 H13-C8-N1-Mo2=252.69 H13-C8-N1-C24= 53.41 N1-C8-C7-N6=318.70 N1-C8-C7-H14= 76.43 N1-C8-C7-H15=196.02 H12-C8-C7-N6=197.09 H12-C8-C7-H14=314.82 H12-C8-C7-H15= 74.41 H13-C8-C7-N6= 78.99 H13-C8-C7-H14=196.72 H13-C8-C7-H15=316.31 C10-C9-N6-Mo2= 34.57 C10-C9-N6-C5=157.70 C10-C9-N6-C7=281.87 H18-C9-N6-Mo2=277.40 H18-C9-N6-C5= 40.53 H18-C9-N6-C7=164.69 H19-C9-N6-Mo2=157.11 H19-C9-N6-C5=280.25 H19-C9-N6-C7= 44.41 N11-C10-C9-N6=319.14 N11-C10-C9-H18= 76.10 N11-C10-C9-H19=196.49 H16-C10-C9-N6=197.02 H16-C10-C9-H18=313.98 H16-C10-C9-H19= 74.36 H17-C10-C9-N6= 77.86 H17-C10-C9-H18=194.82 H17-C10-C9-H19=315.20 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 252 : : # atomic orbitals 251 : : # shells 145 : : # electrons 259 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -141.4042548 -0.141404E+03 0.253E-04 0.15 0.0 T 2 -141.4042548 0.106942E-07 0.828E-04 0.15 12.5 T 3 -141.4042548 -0.118704E-07 0.199E-04 0.15 52.2 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7237627 -19.6946 ... ... ... ... 124 2.0000 -0.3990309 -10.8582 125 2.0000 -0.3804665 -10.3530 126 2.0000 -0.3789079 -10.3106 127 2.0000 -0.3748646 -10.2006 128 2.0000 -0.3739424 -10.1755 129 2.0000 -0.3436332 -9.3507 130 0.9471 -0.3171291 -8.6295 (HOMO) 131 0.0526 -0.3116432 -8.4802 (LUMO) 132 0.0003 -0.3066765 -8.3451 133 -0.2957145 -8.0468 134 -0.2591666 -7.0523 135 -0.2586338 -7.0378 ... ... ... 251 2.0283523 55.1943 ------------------------------------------------------------- HL-Gap 0.0054859 Eh 0.1493 eV Fermi-level -0.3223858 Eh -8.7726 eV SCC (total) 0 d, 0 h, 0 min, 0.087 sec SCC setup ... 0 min, 0.002 sec ( 2.016%) Dispersion ... 0 min, 0.001 sec ( 1.690%) classical contributions ... 0 min, 0.000 sec ( 0.217%) integral evaluation ... 0 min, 0.009 sec ( 10.128%) iterations ... 0 min, 0.038 sec ( 43.767%) molecular gradient ... 0 min, 0.036 sec ( 41.379%) printout ... 0 min, 0.001 sec ( 0.725%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -139.290271202479 Eh :: :: total w/o Gsasa/hb -139.251466958002 Eh :: :: gradient norm 0.000619422667 Eh/a0 :: :: HOMO-LUMO gap 0.149278040255 eV :: ::.................................................:: :: SCC energy -141.404254813477 Eh :: :: -> isotropic ES 0.196502577345 Eh :: :: -> anisotropic ES 0.001891131345 Eh :: :: -> anisotropic XC 0.096431404221 Eh :: :: -> dispersion -0.159480794380 Eh :: :: -> Gsolv -0.103775672519 Eh :: :: -> Gelec -0.064971428042 Eh :: :: -> Gsasa -0.043328124349 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.105025066128 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000105 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00062 estimated CPU time 44.41 min estimated wall time 3.70 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 7.39 19.15 25.47 30.15 34.58 44.03 eigval : 45.22 55.17 62.40 71.36 77.15 82.40 eigval : 86.67 96.96 99.55 107.64 119.74 124.13 eigval : 132.31 144.68 156.94 161.66 166.10 170.00 eigval : 171.42 177.80 194.92 199.14 210.31 218.54 eigval : 220.10 224.47 242.15 249.07 257.41 261.94 eigval : 268.06 278.60 291.32 308.98 323.25 328.07 eigval : 343.50 347.76 368.46 368.69 377.98 381.44 eigval : 387.50 394.96 397.28 402.65 409.43 425.66 eigval : 426.15 433.56 437.35 446.69 447.40 455.97 eigval : 468.28 474.86 478.67 481.51 496.66 499.51 eigval : 504.15 509.81 514.07 523.92 527.04 530.94 eigval : 536.37 538.90 541.51 557.30 578.01 589.20 eigval : 601.52 614.12 623.98 626.04 627.47 637.94 eigval : 645.68 655.25 713.55 729.30 732.50 742.03 eigval : 750.35 758.29 763.88 766.75 768.42 779.39 eigval : 781.76 784.40 791.14 797.97 806.18 809.33 eigval : 810.82 860.87 862.45 863.00 864.64 868.17 eigval : 885.12 891.11 892.54 893.39 894.97 895.41 eigval : 897.42 902.71 904.13 905.32 906.79 913.75 eigval : 918.45 918.63 922.84 923.99 931.52 940.89 eigval : 947.13 963.35 981.39 996.13 1013.20 1029.17 eigval : 1033.11 1036.83 1041.35 1046.56 1050.09 1063.48 eigval : 1068.03 1075.05 1077.23 1082.12 1087.03 1099.44 eigval : 1107.75 1113.86 1124.19 1136.84 1140.17 1142.87 eigval : 1147.54 1148.90 1157.92 1158.23 1176.44 1177.65 eigval : 1178.94 1183.91 1184.28 1189.80 1193.34 1197.19 eigval : 1207.74 1208.70 1215.46 1219.30 1222.61 1223.59 eigval : 1224.74 1226.03 1233.75 1236.84 1241.90 1243.78 eigval : 1255.74 1270.34 1273.41 1280.06 1281.11 1287.62 eigval : 1293.97 1295.80 1298.67 1306.39 1309.10 1315.58 eigval : 1317.15 1323.75 1327.20 1327.94 1332.73 1334.65 eigval : 1339.63 1346.98 1349.68 1359.90 1367.72 1369.06 eigval : 1374.23 1376.20 1382.20 1386.71 1414.89 1424.61 eigval : 1430.81 1437.42 1441.10 1443.68 1445.43 1448.31 eigval : 1449.16 1450.27 1453.56 1455.76 1458.93 1472.94 eigval : 1475.37 1477.50 1482.44 1502.60 1509.44 1510.94 eigval : 1525.17 1532.27 1543.45 1554.87 1575.15 1586.20 eigval : 1589.88 1594.65 1602.26 2771.97 2789.76 2791.56 eigval : 2818.00 2845.16 2860.99 2863.07 2877.62 2880.63 eigval : 2913.67 2921.09 2925.04 2928.36 2930.35 2933.85 eigval : 2937.64 2941.35 2944.03 2958.10 2969.92 2973.59 eigval : 2981.70 2982.85 3012.55 3041.04 3062.49 3064.40 eigval : 3067.56 3071.98 3074.49 3082.92 3083.34 3084.06 eigval : 3087.80 3089.44 3093.19 3096.31 3097.59 3103.65 eigval : 3104.82 3105.17 3353.81 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7237632 -19.6946 ... ... ... ... 118 2.0000 -0.4127427 -11.2313 119 2.0000 -0.4111984 -11.1893 120 2.0000 -0.4102061 -11.1623 121 2.0000 -0.4094153 -11.1408 122 2.0000 -0.4033261 -10.9751 123 2.0000 -0.4023467 -10.9484 124 2.0000 -0.3990310 -10.8582 125 2.0000 -0.3804672 -10.3530 126 2.0000 -0.3789083 -10.3106 127 2.0000 -0.3748648 -10.2006 128 2.0000 -0.3739430 -10.1755 129 2.0000 -0.3436337 -9.3507 130 0.9471 -0.3171296 -8.6295 (HOMO) 131 0.0526 -0.3116436 -8.4803 (LUMO) 132 0.0003 -0.3066773 -8.3451 133 -0.2957152 -8.0468 134 -0.2591675 -7.0523 135 -0.2586342 -7.0378 136 -0.2565880 -6.9821 137 -0.2546828 -6.9303 138 -0.2515792 -6.8458 139 -0.2465890 -6.7100 140 -0.2431736 -6.6171 141 -0.2065289 -5.6199 ... ... ... 251 2.0283514 55.1943 ------------------------------------------------------------- HL-Gap 0.0054861 Eh 0.1493 eV Fermi-level -0.3223863 Eh -8.7726 eV # Z covCN q C6AA α(0) 1 7 N 2.688 -0.257 26.675 7.671 2 42 Mo 6.165 0.473 365.759 39.335 3 7 N 2.679 -0.259 26.726 7.678 4 6 C 3.823 0.004 20.488 6.441 5 6 C 3.777 -0.028 21.106 6.545 6 7 N 3.474 -0.091 23.002 7.123 7 6 C 3.826 -0.031 21.113 6.538 8 6 C 3.842 -0.001 20.568 6.451 9 6 C 3.788 -0.027 21.071 6.538 10 6 C 3.819 0.001 20.544 6.451 11 7 N 2.681 -0.264 26.840 7.694 12 1 H 0.923 0.066 2.125 2.280 13 1 H 0.923 0.063 2.160 2.298 14 1 H 0.924 0.086 1.914 2.163 15 1 H 0.924 0.093 1.852 2.128 16 1 H 0.924 0.066 2.126 2.280 17 1 H 0.924 0.066 2.133 2.284 18 1 H 0.924 0.084 1.934 2.175 19 1 H 0.924 0.091 1.870 2.138 20 1 H 0.924 0.073 2.049 2.238 21 1 H 0.922 0.052 2.290 2.367 22 1 H 0.924 0.092 1.857 2.131 23 1 H 0.924 0.090 1.875 2.142 24 6 C 3.856 0.008 20.410 6.425 25 6 C 3.007 -0.073 29.802 8.955 26 6 C 2.903 -0.081 30.024 8.984 27 6 C 2.954 0.095 25.886 8.345 28 7 N 1.850 -0.359 30.192 8.144 29 6 C 2.884 0.194 23.873 8.010 30 7 N 1.836 -0.356 30.124 8.134 31 6 C 2.986 0.108 25.616 8.302 32 6 C 2.920 -0.058 29.435 8.897 33 6 C 2.917 -0.032 28.802 8.801 34 6 C 2.916 -0.038 28.940 8.822 35 6 C 2.916 -0.053 29.317 8.879 36 6 C 2.975 -0.032 28.781 8.800 37 6 C 4.290 0.006 20.394 6.414 38 6 C 3.694 -0.074 22.106 6.727 39 6 C 2.900 -0.095 30.399 9.040 40 6 C 2.933 0.098 25.833 8.335 41 7 N 1.856 -0.372 30.551 8.192 42 6 C 2.876 0.162 24.492 8.113 43 7 N 1.836 -0.353 30.037 8.122 44 6 C 2.988 0.103 25.715 8.318 45 6 C 2.921 -0.057 29.425 8.895 46 6 C 2.917 -0.033 28.824 8.804 47 6 C 2.917 -0.040 29.000 8.831 48 6 C 2.917 -0.053 29.323 8.880 49 6 C 2.975 -0.032 28.782 8.800 50 6 C 3.835 -0.012 20.766 6.483 51 6 C 2.891 -0.044 29.102 8.845 52 6 C 2.898 -0.070 29.734 8.941 53 6 C 2.952 0.105 25.671 8.310 54 7 N 1.838 -0.332 29.461 8.044 55 6 C 2.896 0.183 24.096 8.048 56 7 N 1.837 -0.337 29.609 8.064 57 6 C 2.995 0.120 25.353 8.260 58 6 C 2.920 -0.056 29.398 8.891 59 6 C 2.917 -0.031 28.775 8.796 60 6 C 2.916 -0.037 28.911 8.817 61 6 C 2.915 -0.053 29.309 8.878 62 6 C 2.977 -0.024 28.603 8.773 63 1 H 0.923 0.050 2.322 2.383 64 1 H 0.922 0.058 2.227 2.334 65 1 H 0.949 0.125 1.570 1.958 66 1 H 0.925 0.043 2.405 2.425 67 1 H 0.926 0.014 2.830 2.631 68 1 H 0.926 0.044 2.396 2.420 69 1 H 0.926 0.053 2.279 2.361 70 1 H 0.926 0.053 2.284 2.363 71 1 H 0.926 0.035 2.510 2.478 72 1 H 0.923 0.054 2.273 2.358 73 1 H 0.923 0.057 2.236 2.338 74 1 H 0.925 0.052 2.290 2.366 75 1 H 0.925 0.009 2.913 2.669 76 1 H 0.925 -0.009 3.221 2.807 77 1 H 0.926 0.045 2.380 2.412 78 1 H 0.926 0.050 2.324 2.384 79 1 H 0.926 0.044 2.397 2.421 80 1 H 0.926 0.021 2.712 2.575 81 1 H 0.923 0.052 2.296 2.369 82 1 H 0.924 0.093 1.854 2.129 83 1 H 0.925 0.061 2.185 2.311 84 1 H 0.926 0.049 2.337 2.390 85 1 H 0.925 -0.001 3.071 2.741 86 1 H 0.926 0.039 2.456 2.451 87 1 H 0.926 0.050 2.314 2.379 88 1 H 0.926 0.055 2.262 2.352 89 1 H 0.926 0.042 2.425 2.435 90 7 N 3.394 -0.470 32.385 8.452 91 1 H 0.867 0.298 0.719 1.328 92 1 H 0.877 0.312 0.677 1.288 93 1 H 0.860 0.184 1.191 1.709 Mol. C6AA /au·bohr⁶ : 114052.012224 Mol. C8AA /au·bohr⁸ : 3098660.936235 Mol. α(0) /au : 539.228482 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 3.347 -- 2 Mo 1.141 8 C 1.003 24 C 0.993 2 42 Mo 6.515 -- 1 N 1.141 11 N 1.133 3 N 1.074 90 N 0.594 38 C 0.554 6 N 0.458 39 C 0.130 25 C 0.113 3 7 N 3.337 -- 2 Mo 1.074 4 C 1.000 50 C 0.990 4 6 C 3.984 -- 3 N 1.000 5 C 0.989 20 H 0.958 21 H 0.937 5 6 C 3.960 -- 4 C 0.989 6 N 0.965 23 H 0.961 22 H 0.952 6 7 N 3.506 -- 9 C 0.978 7 C 0.967 5 C 0.965 2 Mo 0.458 7 6 C 3.963 -- 8 C 0.994 6 N 0.967 15 H 0.960 14 H 0.948 8 6 C 3.976 -- 1 N 1.003 7 C 0.994 12 H 0.953 13 H 0.940 9 6 C 3.959 -- 6 N 0.978 10 C 0.964 19 H 0.959 18 H 0.954 10 6 C 3.982 -- 11 N 1.015 9 C 0.964 16 H 0.960 17 H 0.949 11 7 N 3.293 -- 2 Mo 1.133 10 C 1.015 37 C 0.962 12 1 H 0.994 -- 8 C 0.953 13 1 H 0.994 -- 8 C 0.940 14 1 H 0.992 -- 7 C 0.948 15 1 H 0.990 -- 7 C 0.960 16 1 H 0.995 -- 10 C 0.960 17 1 H 0.992 -- 10 C 0.949 18 1 H 0.992 -- 9 C 0.954 19 1 H 0.991 -- 9 C 0.959 20 1 H 0.994 -- 4 C 0.958 21 1 H 0.995 -- 4 C 0.937 22 1 H 0.991 -- 5 C 0.952 23 1 H 0.991 -- 5 C 0.961 24 6 C 3.984 -- 25 C 1.011 1 N 0.993 63 H 0.955 64 H 0.922 25 6 C 3.860 -- 26 C 1.689 24 C 1.011 65 H 0.861 2 Mo 0.113 26 6 C 3.944 -- 25 C 1.689 27 C 1.168 66 H 0.952 27 6 C 3.868 -- 28 N 1.304 36 C 1.207 26 C 1.168 28 7 N 3.048 -- 29 C 1.369 27 C 1.304 29 6 C 3.958 -- 30 N 1.492 28 N 1.369 67 H 0.950 30 7 N 2.944 -- 29 C 1.492 31 C 1.233 31 6 C 3.960 -- 32 C 1.305 36 C 1.243 30 N 1.233 32 6 C 3.953 -- 33 C 1.502 31 C 1.305 68 H 0.968 35 C 0.101 33 6 C 3.958 -- 32 C 1.502 34 C 1.362 69 H 0.969 34 6 C 3.964 -- 35 C 1.500 33 C 1.362 70 H 0.969 35 6 C 3.949 -- 34 C 1.500 36 C 1.311 71 H 0.964 32 C 0.101 36 6 C 3.980 -- 35 C 1.311 31 C 1.243 27 C 1.207 37 6 C 3.981 -- 38 C 0.982 11 N 0.962 72 H 0.940 73 H 0.937 38 6 C 3.933 -- 39 C 1.335 37 C 0.982 74 H 0.919 2 Mo 0.554 39 6 C 3.966 -- 40 C 1.343 38 C 1.335 75 H 0.958 2 Mo 0.130 40 6 C 3.946 -- 39 C 1.343 41 N 1.239 49 C 1.146 41 7 N 3.074 -- 42 C 1.385 40 C 1.239 42 6 C 3.970 -- 43 N 1.492 41 N 1.385 76 H 0.954 43 7 N 2.942 -- 42 C 1.492 44 C 1.215 44 6 C 3.965 -- 45 C 1.309 49 C 1.263 43 N 1.215 45 6 C 3.969 -- 46 C 1.505 44 C 1.309 77 H 0.968 48 C 0.105 46 6 C 3.973 -- 45 C 1.505 47 C 1.368 78 H 0.969 47 6 C 3.970 -- 48 C 1.493 46 C 1.368 79 H 0.970 48 6 C 3.968 -- 47 C 1.493 49 C 1.338 80 H 0.962 45 C 0.105 49 6 C 3.969 -- 48 C 1.338 44 C 1.263 40 C 1.146 50 6 C 3.978 -- 51 C 1.005 3 N 0.990 81 H 0.944 82 H 0.904 51 6 C 3.893 -- 52 C 1.750 50 C 1.005 83 H 0.958 52 6 C 3.973 -- 51 C 1.750 53 C 1.136 84 H 0.958 53 6 C 3.901 -- 54 N 1.347 62 C 1.209 52 C 1.136 54 7 N 3.019 -- 55 C 1.385 53 C 1.347 55 6 C 3.961 -- 56 N 1.483 54 N 1.385 85 H 0.953 56 7 N 2.986 -- 55 C 1.483 57 C 1.255 57 6 C 3.969 -- 58 C 1.284 56 N 1.255 62 C 1.244 58 6 C 3.967 -- 59 C 1.530 57 C 1.284 86 H 0.968 61 C 0.107 59 6 C 3.975 -- 58 C 1.530 60 C 1.340 87 H 0.969 60 6 C 3.973 -- 61 C 1.522 59 C 1.340 88 H 0.969 61 6 C 3.968 -- 60 C 1.522 62 C 1.300 89 H 0.963 58 C 0.107 62 6 C 3.985 -- 61 C 1.300 57 C 1.244 53 C 1.209 63 1 H 0.996 -- 24 C 0.955 64 1 H 0.992 -- 24 C 0.922 65 1 H 0.984 -- 25 C 0.861 66 1 H 0.995 -- 26 C 0.952 67 1 H 0.998 -- 29 C 0.950 68 1 H 0.998 -- 32 C 0.968 69 1 H 0.996 -- 33 C 0.969 70 1 H 0.997 -- 34 C 0.969 71 1 H 0.999 -- 35 C 0.964 72 1 H 0.992 -- 37 C 0.940 73 1 H 0.995 -- 37 C 0.937 74 1 H 0.995 -- 38 C 0.919 75 1 H 0.998 -- 39 C 0.958 76 1 H 0.999 -- 42 C 0.954 77 1 H 0.997 -- 45 C 0.968 78 1 H 0.997 -- 46 C 0.969 79 1 H 0.998 -- 47 C 0.970 80 1 H 0.999 -- 48 C 0.962 81 1 H 0.990 -- 50 C 0.944 82 1 H 0.991 -- 50 C 0.904 83 1 H 0.995 -- 51 C 0.958 84 1 H 0.996 -- 52 C 0.958 85 1 H 0.999 -- 55 C 0.953 86 1 H 0.998 -- 58 C 0.968 87 1 H 0.997 -- 59 C 0.969 88 1 H 0.996 -- 60 C 0.969 89 1 H 0.998 -- 61 C 0.963 90 7 N 3.322 -- 93 H 0.924 91 H 0.789 92 H 0.779 2 Mo 0.594 91 1 H 0.910 -- 90 N 0.789 92 1 H 0.900 -- 90 N 0.779 93 1 H 0.965 -- 90 N 0.924 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 6.406 5.057 6.503 full: 5.960 4.852 6.334 25.313 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -147.270 -24.170 6.658 48.850 114.065 140.613 q+dip: -136.909 -30.942 6.734 44.666 112.134 130.175 full: -136.738 -29.269 7.134 38.460 107.657 129.604 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 760.7857354 center of mass at/Å : -4.5248128 1.4854005 5.3323681 moments of inertia/u·Å² : 0.6139585E+04 0.9276395E+04 0.1202435E+05 rotational constants/cm⁻¹ : 0.2745728E-02 0.1817261E-02 0.1401957E-02 * 96 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9280249 2 42 Mo 3 7 N 1.9468913 (max) 3 7 N 4 6 C 1.4480587 4 6 C 5 6 C 1.5256810 5 6 C 6 7 N 1.4694534 6 7 N 7 6 C 1.4693148 1 7 N 8 6 C 1.4440088 7 6 C 8 6 C 1.5236204 6 7 N 9 6 C 1.4657526 9 6 C 10 6 C 1.5446051 2 42 Mo 11 7 N 1.9025935 10 6 C 11 7 N 1.4344505 8 6 C 12 1 H 1.0994553 8 6 C 13 1 H 1.1033707 7 6 C 14 1 H 1.0916302 7 6 C 15 1 H 1.0959518 10 6 C 16 1 H 1.0951886 10 6 C 17 1 H 1.0959316 9 6 C 18 1 H 1.0941952 9 6 C 19 1 H 1.0949672 4 6 C 20 1 H 1.0962630 4 6 C 21 1 H 1.1057548 5 6 C 22 1 H 1.0918495 5 6 C 23 1 H 1.0947546 1 7 N 24 6 C 1.4439948 24 6 C 25 6 C 1.4884562 25 6 C 26 6 C 1.3495754 26 6 C 27 6 C 1.4320606 27 6 C 28 7 N 1.3507088 28 7 N 29 6 C 1.3257760 29 6 C 30 7 N 1.3040764 30 7 N 31 6 C 1.3618865 31 6 C 32 6 C 1.4025353 32 6 C 33 6 C 1.3744588 33 6 C 34 6 C 1.3956306 34 6 C 35 6 C 1.3751870 27 6 C 36 6 C 1.4277895 31 6 C 36 6 C 1.4221371 35 6 C 36 6 C 1.4032626 11 7 N 37 6 C 1.4605641 37 6 C 38 6 C 1.5156858 38 6 C 39 6 C 1.4114260 39 6 C 40 6 C 1.3979177 40 6 C 41 7 N 1.3650259 41 7 N 42 6 C 1.3222442 42 6 C 43 7 N 1.3031893 43 7 N 44 6 C 1.3657410 44 6 C 45 6 C 1.4023116 45 6 C 46 6 C 1.3733141 46 6 C 47 6 C 1.3944855 47 6 C 48 6 C 1.3763696 44 6 C 49 6 C 1.4192883 48 6 C 49 6 C 1.3996955 3 7 N 50 6 C 1.4492658 51 6 C 52 6 C 1.3449756 53 6 C 54 7 N 1.3411866 54 7 N 55 6 C 1.3225392 55 6 C 56 7 N 1.3057350 56 7 N 57 6 C 1.3553598 57 6 C 58 6 C 1.4063819 58 6 C 59 6 C 1.3698781 59 6 C 60 6 C 1.3992408 60 6 C 61 6 C 1.3722189 53 6 C 62 6 C 1.4298713 57 6 C 62 6 C 1.4224145 61 6 C 62 6 C 1.4057434 24 6 C 63 1 H 1.1007907 24 6 C 64 1 H 1.1070564 25 6 C 65 1 H 1.0872930 26 6 C 66 1 H 1.0814830 29 6 C 67 1 H 1.0810631 32 6 C 68 1 H 1.0788077 33 6 C 69 1 H 1.0794637 34 6 C 70 1 H 1.0793430 35 6 C 71 1 H 1.0788992 37 6 C 72 1 H 1.1009675 37 6 C 73 1 H 1.0997414 38 6 C 74 1 H 1.0924079 39 6 C 75 1 H 1.0814073 42 6 C 76 1 H 1.0884986 45 6 C 77 1 H 1.0788827 46 6 C 78 1 H 1.0794614 47 6 C 79 1 H 1.0795504 48 6 C 80 1 H 1.0802602 50 6 C 81 1 H 1.1000098 50 6 C 82 1 H 1.0944932 51 6 C 83 1 H 1.0831575 52 6 C 84 1 H 1.0809285 55 6 C 85 1 H 1.0851127 58 6 C 86 1 H 1.0789045 59 6 C 87 1 H 1.0791921 60 6 C 88 1 H 1.0792508 61 6 C 89 1 H 1.0790849 90 7 N 91 1 H 1.0445152 90 7 N 92 1 H 1.0435459 90 7 N 93 1 H 1.0180749 (min) * 5 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 39 1.0890980 1.1070564 1.0788077 6 C 6 C 30 1.4168739 1.5446051 1.3449756 1 H 7 N 3 1.0353787 1.0445152 1.0180749 6 C 7 N 21 1.3861111 1.4694534 1.3031893 7 N 42 Mo 3 1.9258366 1.9468913 1.9025935 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 7.39 19.15 25.47 30.15 34.58 44.03 eigval : 45.22 55.17 62.40 71.36 77.15 82.40 eigval : 86.67 96.96 99.55 107.64 119.74 124.13 eigval : 132.31 144.68 156.94 161.66 166.10 170.00 eigval : 171.42 177.80 194.92 199.14 210.31 218.54 eigval : 220.10 224.47 242.15 249.07 257.41 261.94 eigval : 268.06 278.60 291.32 308.98 323.25 328.07 eigval : 343.50 347.76 368.46 368.69 377.98 381.44 eigval : 387.50 394.96 397.28 402.65 409.43 425.66 eigval : 426.15 433.56 437.35 446.69 447.40 455.97 eigval : 468.28 474.86 478.67 481.51 496.66 499.51 eigval : 504.15 509.81 514.07 523.92 527.04 530.94 eigval : 536.37 538.90 541.51 557.30 578.01 589.20 eigval : 601.52 614.12 623.98 626.04 627.47 637.94 eigval : 645.68 655.25 713.55 729.30 732.50 742.03 eigval : 750.35 758.29 763.88 766.75 768.42 779.39 eigval : 781.76 784.40 791.14 797.97 806.18 809.33 eigval : 810.82 860.87 862.45 863.00 864.64 868.17 eigval : 885.12 891.11 892.54 893.39 894.97 895.41 eigval : 897.42 902.71 904.13 905.32 906.79 913.75 eigval : 918.45 918.63 922.84 923.99 931.52 940.89 eigval : 947.13 963.35 981.39 996.13 1013.20 1029.17 eigval : 1033.11 1036.83 1041.35 1046.56 1050.09 1063.48 eigval : 1068.03 1075.05 1077.23 1082.12 1087.03 1099.44 eigval : 1107.75 1113.86 1124.19 1136.84 1140.17 1142.87 eigval : 1147.54 1148.90 1157.92 1158.23 1176.44 1177.65 eigval : 1178.94 1183.91 1184.28 1189.80 1193.34 1197.19 eigval : 1207.74 1208.70 1215.46 1219.30 1222.61 1223.59 eigval : 1224.74 1226.03 1233.75 1236.84 1241.90 1243.78 eigval : 1255.74 1270.34 1273.41 1280.06 1281.11 1287.62 eigval : 1293.97 1295.80 1298.67 1306.39 1309.10 1315.58 eigval : 1317.15 1323.75 1327.20 1327.94 1332.73 1334.65 eigval : 1339.63 1346.98 1349.68 1359.90 1367.72 1369.06 eigval : 1374.23 1376.20 1382.20 1386.71 1414.89 1424.61 eigval : 1430.81 1437.42 1441.10 1443.68 1445.43 1448.31 eigval : 1449.16 1450.27 1453.56 1455.76 1458.93 1472.94 eigval : 1475.37 1477.50 1482.44 1502.60 1509.44 1510.94 eigval : 1525.17 1532.27 1543.45 1554.87 1575.15 1586.20 eigval : 1589.88 1594.65 1602.26 2771.97 2789.76 2791.56 eigval : 2818.00 2845.16 2860.99 2863.07 2877.62 2880.63 eigval : 2913.67 2921.09 2925.04 2928.36 2930.35 2933.85 eigval : 2937.64 2941.35 2944.03 2958.10 2969.92 2973.59 eigval : 2981.70 2982.85 3012.55 3041.04 3062.49 3064.40 eigval : 3067.56 3071.98 3074.49 3082.92 3083.34 3084.06 eigval : 3087.80 3089.44 3093.19 3096.31 3097.59 3103.65 eigval : 3104.82 3105.17 3353.81 reduced masses (amu) 1: 17.90 2: 15.38 3: 17.80 4: 20.36 5: 16.05 6: 25.01 7: 12.20 8: 11.58 9: 11.56 10: 11.54 11: 12.44 12: 12.09 13: 20.33 14: 10.92 15: 15.11 16: 14.00 17: 12.61 18: 12.75 19: 12.66 20: 12.70 21: 16.27 22: 14.14 23: 12.25 24: 20.64 25: 14.85 26: 17.99 27: 14.62 28: 10.90 29: 11.62 30: 11.83 31: 18.64 32: 14.62 33: 15.82 34: 18.31 35: 18.21 36: 11.83 37: 13.46 38: 14.03 39: 22.43 40: 15.82 41: 16.18 42: 13.93 43: 13.24 44: 17.73 45: 17.07 46: 14.48 47: 10.14 48: 16.53 49: 11.91 50: 10.74 51: 12.83 52: 16.31 53: 11.60 54: 12.05 55: 10.54 56: 12.27 57: 14.66 58: 10.73 59: 12.53 60: 10.31 61: 10.32 62: 10.88 63: 10.18 64: 9.99 65: 10.86 66: 10.36 67: 12.00 68: 4.79 69: 11.16 70: 14.82 71: 11.91 72: 11.33 73: 11.88 74: 11.56 75: 12.04 76: 11.52 77: 11.25 78: 11.51 79: 13.00 80: 11.46 81: 13.19 82: 10.98 83: 11.02 84: 10.41 85: 10.55 86: 10.58 87: 10.65 88: 10.86 89: 10.96 90: 10.41 91: 10.31 92: 4.15 93: 6.08 94: 9.34 95: 8.60 96: 11.07 97: 6.91 98: 7.17 99: 4.51 100: 4.87 101: 7.12 102: 9.39 103: 8.39 104: 8.33 105: 8.00 106: 6.61 107: 11.35 108: 11.07 109: 8.86 110: 3.55 111: 5.81 112: 3.83 113: 5.60 114: 3.66 115: 7.88 116: 5.23 117: 5.12 118: 6.23 119: 4.99 120: 9.34 121: 9.90 122: 4.15 123: 4.15 124: 4.34 125: 4.58 126: 5.13 127: 3.22 128: 3.31 129: 3.34 130: 7.13 131: 6.30 132: 7.90 133: 5.53 134: 8.40 135: 8.13 136: 9.15 137: 9.39 138: 8.51 139: 8.56 140: 8.80 141: 9.29 142: 7.20 143: 8.22 144: 8.09 145: 8.43 146: 6.45 147: 6.17 148: 6.09 149: 9.62 150: 8.57 151: 7.63 152: 8.47 153: 7.61 154: 6.35 155: 6.38 156: 5.99 157: 5.57 158: 6.83 159: 6.95 160: 7.46 161: 2.95 162: 2.58 163: 2.84 164: 4.27 165: 5.87 166: 5.84 167: 4.09 168: 5.40 169: 4.87 170: 4.31 171: 8.54 172: 6.28 173: 7.80 174: 7.38 175: 6.68 176: 6.12 177: 3.98 178: 5.43 179: 4.26 180: 4.85 181: 5.01 182: 5.79 183: 5.31 184: 8.42 185: 8.84 186: 4.04 187: 5.41 188: 5.31 189: 4.30 190: 4.09 191: 8.15 192: 4.16 193: 4.36 194: 8.12 195: 8.27 196: 6.44 197: 8.38 198: 4.33 199: 8.46 200: 8.08 201: 4.71 202: 7.79 203: 8.08 204: 10.26 205: 8.99 206: 9.63 207: 9.77 208: 8.22 209: 9.67 210: 9.76 211: 9.45 212: 2.03 213: 9.66 214: 2.85 215: 3.06 216: 9.66 217: 2.45 218: 1.93 219: 1.89 220: 3.34 221: 9.53 222: 1.92 223: 7.41 224: 3.73 225: 1.91 226: 4.96 227: 9.99 228: 10.91 229: 10.27 230: 11.48 231: 11.62 232: 11.67 233: 11.41 234: 11.46 235: 11.48 236: 11.53 237: 11.53 238: 1.77 239: 1.75 240: 2.13 241: 1.84 242: 1.84 243: 1.74 244: 1.61 245: 1.58 246: 1.57 247: 1.87 248: 1.67 249: 1.77 250: 1.75 251: 1.69 252: 1.69 253: 1.60 254: 1.76 255: 1.63 256: 1.74 257: 1.81 258: 1.75 259: 1.73 260: 1.72 261: 1.75 262: 1.79 263: 1.80 264: 1.80 265: 1.77 266: 1.83 267: 1.76 268: 1.75 269: 1.79 270: 1.76 271: 1.81 272: 1.80 273: 1.86 274: 1.86 275: 1.86 276: 1.88 277: 1.89 278: 1.90 279: 1.80 IR intensities (km·mol⁻¹) 1: 3.51 2: 15.88 3: 11.69 4: 30.53 5: 1.66 6: 0.37 7: 20.34 8: 10.41 9: 11.86 10: 23.47 11: 4.57 12: 8.46 13: 1.68 14: 1.20 15: 3.90 16: 4.05 17: 2.26 18: 9.07 19: 4.71 20: 13.60 21: 0.86 22: 5.57 23: 10.40 24: 9.90 25: 16.66 26: 4.61 27: 15.86 28: 8.80 29: 28.82 30: 8.27 31: 1.94 32: 10.82 33: 2.92 34: 15.42 35: 18.22 36: 8.04 37: 0.64 38: 10.23 39: 1.23 40: 53.49 41: 93.57 42: 12.54 43: 11.75 44: 21.87 45: 20.94 46: 8.72 47: 1.97 48: 12.80 49: 23.46 50: 12.32 51: 83.92 52:121.84 53:101.91 54: 10.19 55: 18.39 56: 6.46 57: 40.55 58: 26.75 59: 28.06 60: 37.77 61: 46.56 62:119.41 63: 26.58 64: 16.77 65: 45.33 66: 18.95 67: 18.46 68: 36.37 69: 67.58 70: 36.46 71: 19.74 72: 17.75 73: 10.83 74: 28.00 75: 45.53 76: 32.66 77: 38.26 78: 55.20 79: 39.59 80: 26.35 81: 16.92 82: 11.78 83: 10.44 84: 2.16 85: 6.50 86: 11.62 87: 31.15 88: 48.25 89: 3.36 90: 36.77 91: 46.45 92:105.98 93: 2.51 94:131.87 95: 2.18 96: 11.36 97: 65.02 98: 58.36 99: 3.21 100: 19.54 101: 0.25 102: 97.23 103: 26.13 104: 38.29 105: 50.67 106: 48.18 107: 7.08 108: 1.68 109: 21.32 110: 1.77 111: 49.24 112: 18.55 113: 27.61 114: 1.41 115:106.53 116:140.76 117: 8.33 118:108.03 119: 6.13 120: 35.56 121: 74.94 122: 26.03 123: 63.86 124: 66.77 125:177.68 126: 21.66 127: 4.42 128: 0.81 129: 0.13 130: 97.66 131: 11.21 132: 50.43 133: 11.92 134: 62.61 135: 6.13 136: 66.44 137: 19.14 138: 15.37 139: 3.72 140: 28.57 141: 6.87 142: 8.11 143: 37.46 144: 7.32 145: 57.48 146: 25.12 147: 2.47 148: 3.23 149: 1.20 150: 19.96 151: 18.29 152: 15.28 153: 44.30 154: 15.80 155: 39.30 156: 89.86 157: 38.50 158: 20.05 159:123.11 160: 47.16 161: 7.84 162: 19.28 163: 6.67 164: 70.66 165: 33.90 166: 85.27 167: 48.66 168: 71.46 169: 47.56 170: 34.05 171: 23.26 172: 7.67 173: 63.47 174: 13.43 175: 4.29 176:224.15 177: 62.72 178: 35.99 179:215.06 180:120.00 181:170.04 182: 93.85 183: 0.76 184: 43.60 185:247.30 186: 61.48 187: 26.10 188: 92.54 189: 71.71 190:248.39 191: 74.84 192: 61.85 193: 11.52 194:169.97 195:145.64 196: 53.76 197:241.05 198: 47.72 199:****** 200:409.93 201: 33.75 202:113.22 203:362.30 204: 42.69 205: 34.11 206: 23.14 207: 19.79 208: 39.09 209:318.57 210:345.81 211:103.67 212: 22.68 213:342.00 214: 50.78 215:220.57 216:619.72 217:136.38 218: 20.47 219: 65.32 220: 67.36 221: 72.84 222: 21.10 223:695.19 224:183.50 225: 53.95 226:374.43 227:183.92 228:307.57 229:216.26 230:274.03 231:688.59 232:953.15 233: 56.44 234:176.38 235: 43.45 236:271.64 237: 67.43 238:130.03 239: 30.03 240:249.77 241: 85.69 242:123.49 243: 96.83 244:139.12 245: 25.83 246:160.69 247:101.22 248: 92.36 249:283.33 250:122.82 251: 95.67 252: 26.31 253:157.79 254:200.10 255:126.99 256: 94.56 257:118.40 258:477.92 259: 29.16 260: 5.20 261:158.18 262: 27.18 263: 41.77 264: 15.19 265: 21.83 266:131.55 267:185.51 268: 4.19 269: 40.21 270: 15.40 271: 34.92 272: 32.95 273:262.67 274:244.80 275:278.81 276:324.16 277:****** 278:162.19 279:149.47 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 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 273 : : # 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 7.39 -2.56767 ( 0.05%) -1.62286 ( 99.95%) -1.62331 2 19.15 -2.00383 ( 2.10%) -1.34090 ( 97.90%) -1.35485 3 25.47 -1.83493 ( 6.31%) -1.25637 ( 93.69%) -1.29286 4 30.15 -1.73507 ( 11.68%) -1.20637 ( 88.32%) -1.26812 5 34.58 -1.65405 ( 18.62%) -1.16578 ( 81.38%) -1.25668 6 44.03 -1.51137 ( 37.54%) -1.09423 ( 62.46%) -1.25084 7 45.22 -1.49558 ( 40.08%) -1.08631 ( 59.92%) -1.25036 8 55.17 -1.37827 ( 59.72%) -1.02737 ( 40.28%) -1.23693 9 62.40 -1.30589 ( 70.80%) -0.99093 ( 29.20%) -1.21393 10 71.36 -1.22707 ( 80.57%) -0.95118 ( 19.43%) -1.17347 11 77.15 -1.18127 ( 85.01%) -0.92804 ( 14.99%) -1.14331 12 82.40 -1.14279 ( 88.06%) -0.90856 ( 11.94%) -1.11482 13 86.67 -1.11328 ( 90.03%) -0.89360 ( 9.97%) -1.09137 14 96.96 -1.04787 ( 93.39%) -0.86036 ( 6.61%) -1.03548 15 99.55 -1.03252 ( 94.02%) -0.85254 ( 5.98%) -1.02175 16 107.64 -0.98720 ( 95.55%) -0.82941 ( 4.45%) -0.98018 17 119.74 -0.92564 ( 97.05%) -0.79785 ( 2.95%) -0.92187 18 124.13 -0.90491 ( 97.43%) -0.78718 ( 2.57%) -0.90189 19 132.31 -0.86825 ( 98.00%) -0.76826 ( 2.00%) -0.86625 20 144.68 -0.81723 ( 98.59%) -0.74178 ( 1.41%) -0.81617 21 156.94 -0.77112 ( 98.98%) -0.71770 ( 1.02%) -0.77058 22 161.66 -0.75440 ( 99.09%) -0.70891 ( 0.91%) -0.75398 23 166.10 -0.73917 ( 99.19%) -0.70089 ( 0.81%) -0.73886 24 170.00 -0.72615 ( 99.26%) -0.69402 ( 0.74%) -0.72591 25 171.42 -0.72148 ( 99.28%) -0.69155 ( 0.72%) -0.72126 26 177.80 -0.70108 ( 99.38%) -0.68073 ( 0.62%) -0.70095 27 194.92 -0.65012 ( 99.57%) -0.65349 ( 0.43%) -0.65013 28 199.14 -0.63835 ( 99.60%) -0.64715 ( 0.40%) -0.63839 29 210.31 -0.60851 ( 99.68%) -0.63098 ( 0.32%) -0.60858 30 218.54 -0.58770 ( 99.73%) -0.61961 ( 0.27%) -0.58779 31 220.10 -0.58387 ( 99.73%) -0.61751 ( 0.27%) -0.58396 32 224.47 -0.57325 ( 99.75%) -0.61167 ( 0.25%) -0.57335 33 242.15 -0.53281 ( 99.82%) -0.58922 ( 0.18%) -0.53291 34 249.07 -0.51794 ( 99.84%) -0.58087 ( 0.16%) -0.51804 35 257.41 -0.50067 ( 99.86%) -0.57111 ( 0.14%) -0.50077 36 261.94 -0.49159 ( 99.87%) -0.56594 ( 0.13%) -0.49168 37 268.06 -0.47963 ( 99.88%) -0.55911 ( 0.12%) -0.47973 38 278.60 -0.45983 ( 99.90%) -0.54768 ( 0.10%) -0.45992 39 291.32 -0.43716 ( 99.91%) -0.53445 ( 0.09%) -0.43725 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.748E+19 26362.831 169.279 161.637 ROT 0.632E+08 888.752 2.981 38.676 INT 0.473E+27 27251.584 172.260 200.313 TR 0.203E+29 1481.254 4.968 45.746 TOT 28732.8376 177.2280 246.0590 1029.5111 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.457887E-01 0.779519E+00 0.116911E+00 0.662608E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -138.627663273820 Eh :: ::.................................................:: :: total energy -139.290271196072 Eh :: :: zero point energy 0.733729824866 Eh :: :: G(RRHO) w/o ZPVE -0.071121902614 Eh :: :: G(RRHO) contrib. 0.662607922252 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -139.290271196072 Eh | | TOTAL ENTHALPY -138.510752679954 Eh | | TOTAL FREE ENERGY -138.627663273820 Eh | | GRADIENT NORM 0.000617484311 Eh/α | | HOMO-LUMO GAP 0.149283361277 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:34:34.714 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 35.365 sec * cpu-time: 0 d, 0 h, 6 min, 10.440 sec * ratio c/w: 10.475 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.344 sec * cpu-time: 0 d, 0 h, 0 min, 3.034 sec * ratio c/w: 8.821 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 16.815 sec * cpu-time: 0 d, 0 h, 2 min, 38.726 sec * ratio c/w: 9.440 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 17.879 sec * cpu-time: 0 d, 0 h, 3 min, 26.049 sec * ratio c/w: 11.525 speedup