----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 09:45:52.368 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node070 coordinate file : orca.xyz omp threads : 8 molecular fragmentation (1/2 indicates fragments): 111111111111111121111111111111111111111111111111111111111111111111111111 11111111111111111122 # atoms in fragment 1/2: 89 3 fragment masses (1/2) : 723.75 29.02 CMA distance (Bohr) : 7.876 constraining FC (au) : 0.0500 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 248 : : # atomic orbitals 247 : : # shells 143 : : # electrons 257 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? true : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -140.6251177 -0.140625E+03 0.300E-05 0.11 0.0 T 2 -140.6251177 0.536318E-10 0.409E-05 0.11 254.6 T 3 -140.6251177 0.120139E-09 0.538E-05 0.11 193.9 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7001723 -19.0527 ... ... ... ... 123 2.0000 -0.3850404 -10.4775 124 2.0000 -0.3796317 -10.3303 125 2.0000 -0.3786074 -10.3024 126 2.0000 -0.3677921 -10.0081 127 2.0000 -0.3531387 -9.6094 128 1.9999 -0.3247590 -8.8371 129 0.8693 -0.3067294 -8.3465 (HOMO) 130 0.0963 -0.3028028 -8.2397 (LUMO) 131 0.0343 -0.3017585 -8.2113 132 0.0001 -0.2965426 -8.0693 133 -0.2766858 -7.5290 134 -0.2694332 -7.3317 ... ... ... 247 1.9214022 52.2840 ------------------------------------------------------------- HL-Gap 0.0039266 Eh 0.1068 eV Fermi-level -0.3103420 Eh -8.4448 eV SCC (total) 0 d, 0 h, 0 min, 0.079 sec SCC setup ... 0 min, 0.002 sec ( 2.957%) Dispersion ... 0 min, 0.002 sec ( 2.000%) classical contributions ... 0 min, 0.000 sec ( 0.360%) integral evaluation ... 0 min, 0.011 sec ( 13.575%) iterations ... 0 min, 0.026 sec ( 33.334%) molecular gradient ... 0 min, 0.037 sec ( 46.729%) printout ... 0 min, 0.001 sec ( 1.018%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -138.735129593876 Eh :: :: total w/o Gsasa/hb -138.694119217969 Eh :: :: gradient norm 0.093328576822 Eh/a0 :: :: HOMO-LUMO gap 0.106849466647 eV :: ::.................................................:: :: SCC energy -140.625117740840 Eh :: :: -> isotropic ES 0.165207135052 Eh :: :: -> anisotropic ES 0.019228994021 Eh :: :: -> anisotropic XC 0.117896240794 Eh :: :: -> dispersion -0.144090417370 Eh :: :: -> Gsolv -0.080735973721 Eh :: :: -> Gelec -0.039725597814 Eh :: :: -> Gsasa -0.045534255779 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.880823981111 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000060 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 276 : : ANC micro-cycles 20 : : degrees of freedom 270 : :.................................................: : 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 9.9968661827059598E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010117 0.010213 0.010302 0.010401 0.010454 0.010617 0.010667 0.010828 0.010910 0.011114 0.011389 Highest eigenvalues 2.054281 2.067033 2.122880 2.124865 2.128706 2.309815 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -140.6251177 -0.140625E+03 0.215E-05 0.11 0.0 T 2 -140.6251177 0.187327E-09 0.903E-05 0.11 115.4 T 3 -140.6251177 -0.169308E-09 0.209E-05 0.11 499.6 T SCC iter. ... 0 min, 0.025 sec gradient ... 0 min, 0.038 sec * total energy : -138.7351296 Eh change -0.1559499E-09 Eh gradient norm : 0.0933289 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4450163 α lambda -0.2647039E-01 maximum displ.: 0.1209070 α in ANC's #58, #76, #64, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -140.7303595 -0.140730E+03 0.369E-01 0.09 0.0 T 2 -140.6998169 0.305426E-01 0.804E-01 0.22 1.0 T 3 -140.7179835 -0.181667E-01 0.861E-01 0.08 1.0 T 4 -140.7325976 -0.146140E-01 0.182E-01 0.13 1.0 T 5 -140.7271632 0.543432E-02 0.292E-01 0.09 1.0 T 6 -140.7328107 -0.564748E-02 0.193E-01 0.13 1.0 T 7 -140.7343838 -0.157310E-02 0.999E-02 0.12 1.0 T 8 -140.7353343 -0.950519E-03 0.221E-02 0.10 1.0 T 9 -140.7353208 0.135787E-04 0.156E-02 0.11 1.0 T 10 -140.7353306 -0.985119E-05 0.146E-02 0.11 1.0 T 11 -140.7353382 -0.760308E-05 0.764E-03 0.10 1.4 T 12 -140.7353414 -0.322014E-05 0.287E-03 0.10 3.6 T 13 -140.7353421 -0.716463E-06 0.838E-04 0.10 12.4 T 14 -140.7353421 0.150808E-07 0.114E-03 0.10 9.1 T 15 -140.7353422 -0.479390E-07 0.373E-04 0.10 27.9 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.037 sec * total energy : -138.7552301 Eh change -0.2010049E-01 Eh gradient norm : 0.0463409 Eh/α predicted -0.1585863E-01 ( -21.10%) displ. norm : 0.5645758 α lambda -0.1528680E-01 maximum displ.: 0.1483367 α in ANC's #76, #22, #58, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -140.7971012 -0.140797E+03 0.518E-01 0.08 0.0 T 2 -140.7445036 0.525975E-01 0.101E+00 0.35 1.0 T 3 -140.7947390 -0.502354E-01 0.965E-01 0.07 1.0 T 4 -140.8046465 -0.990755E-02 0.223E-01 0.14 1.0 T 5 -140.7984956 0.615099E-02 0.325E-01 0.08 1.0 T 6 -140.8058411 -0.734557E-02 0.175E-01 0.13 1.0 T 7 -140.8073735 -0.153237E-02 0.999E-02 0.11 1.0 T 8 -140.8083322 -0.958689E-03 0.226E-02 0.10 1.0 T 9 -140.8083339 -0.170689E-05 0.186E-02 0.10 1.0 T 10 -140.8083412 -0.729622E-05 0.188E-02 0.10 1.0 T 11 -140.8083591 -0.178766E-04 0.536E-03 0.10 1.9 T 12 -140.8083605 -0.141506E-05 0.309E-03 0.10 3.4 T 13 -140.8083610 -0.539844E-06 0.978E-04 0.10 10.7 T 14 -140.8083610 0.224713E-08 0.106E-03 0.10 9.8 T 15 -140.8083611 -0.415556E-07 0.362E-04 0.10 28.8 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.037 sec * total energy : -138.7627733 Eh change -0.7543237E-02 Eh gradient norm : 0.0331940 Eh/α predicted -0.1007970E-01 ( 33.63%) displ. norm : 0.4256404 α lambda -0.4995454E-02 maximum displ.: 0.1586444 α in ANC's #14, #16, #15, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -140.8049698 -0.140805E+03 0.228E-01 0.09 0.0 T 2 -140.7918342 0.131356E-01 0.816E-01 0.21 1.0 T 3 -140.8054040 -0.135698E-01 0.118E-01 0.11 1.0 T 4 -140.8053979 0.616839E-05 0.879E-02 0.09 1.0 T 5 -140.8037650 0.163284E-02 0.154E-01 0.13 1.0 T 6 -140.8053571 -0.159206E-02 0.106E-01 0.09 1.0 T 7 -140.8060896 -0.732508E-03 0.226E-02 0.10 1.0 T 8 -140.8061009 -0.112932E-04 0.818E-03 0.10 1.3 T 9 -140.8061046 -0.372265E-05 0.233E-03 0.10 4.5 T 10 -140.8061042 0.370587E-06 0.328E-03 0.10 3.2 T 11 -140.8061048 -0.569160E-06 0.862E-04 0.10 12.1 T 12 -140.8061048 0.259882E-07 0.916E-04 0.10 11.4 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.038 sec * total energy : -138.7662523 Eh change -0.3478941E-02 Eh gradient norm : 0.0148981 Eh/α predicted -0.2950243E-02 ( -15.20%) displ. norm : 0.6501587 α lambda -0.4707546E-02 maximum displ.: 0.2188431 α in ANC's #22, #5, #14, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -140.7953242 -0.140795E+03 0.296E-01 0.09 0.0 T 2 -140.7618415 0.334828E-01 0.110E+00 0.34 1.0 T 3 -140.7893169 -0.274754E-01 0.324E-01 0.20 1.0 T 4 -140.8006996 -0.113827E-01 0.846E-02 0.10 1.0 T 5 -140.8009777 -0.278191E-03 0.777E-02 0.10 1.0 T 6 -140.8013519 -0.374140E-03 0.498E-02 0.10 1.0 T 7 -140.8014127 -0.607720E-04 0.180E-02 0.10 1.0 T 8 -140.8013985 0.141335E-04 0.174E-02 0.10 1.0 T 9 -140.8014190 -0.204412E-04 0.107E-02 0.10 1.0 T 10 -140.8014256 -0.665840E-05 0.532E-03 0.10 2.0 T 11 -140.8014281 -0.247664E-05 0.231E-03 0.10 4.5 T 12 -140.8014284 -0.260333E-06 0.888E-04 0.10 11.7 T 13 -140.8014283 0.861614E-07 0.136E-03 0.10 7.7 T 14 -140.8014284 -0.134090E-06 0.255E-04 0.10 40.9 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.037 sec * total energy : -138.7696555 Eh change -0.3403199E-02 Eh gradient norm : 0.0180238 Eh/α predicted -0.3348731E-02 ( -1.60%) displ. norm : 0.7113225 α lambda -0.3807107E-02 maximum displ.: 0.2336504 α in ANC's #14, #5, #12, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -140.8012661 -0.140801E+03 0.207E-01 0.09 0.0 T 2 -140.7811595 0.201066E-01 0.579E-01 0.22 1.0 T 3 -140.8032483 -0.220888E-01 0.190E-01 0.10 1.0 T 4 -140.8020884 0.115987E-02 0.151E-01 0.09 1.0 T 5 -140.8007269 0.136152E-02 0.154E-01 0.13 1.0 T 6 -140.8038330 -0.310608E-02 0.622E-02 0.10 1.0 T 7 -140.8039576 -0.124662E-03 0.356E-02 0.10 1.0 T 8 -140.8040312 -0.736128E-04 0.699E-03 0.10 1.5 T 9 -140.8040312 0.513947E-07 0.593E-03 0.10 1.8 T 10 -140.8040323 -0.107387E-05 0.356E-03 0.10 2.9 T 11 -140.8040330 -0.766020E-06 0.159E-03 0.10 6.6 T 12 -140.8040331 -0.333240E-07 0.131E-03 0.10 8.0 T 13 -140.8040331 -0.379028E-07 0.710E-04 0.10 14.7 T 14 -140.8040331 -0.350225E-07 0.300E-04 0.10 34.7 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.039 sec * total energy : -138.7724646 Eh change -0.2809123E-02 Eh gradient norm : 0.0150951 Eh/α predicted -0.2866742E-02 ( 2.05%) displ. norm : 0.6126585 α lambda -0.2581716E-02 maximum displ.: 0.2477879 α in ANC's #12, #10, #11, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -140.8069715 -0.140807E+03 0.178E-01 0.09 0.0 T 2 -140.7993520 0.761950E-02 0.403E-01 0.15 1.0 T 3 -140.8038696 -0.451757E-02 0.281E-01 0.09 1.0 T 4 -140.8062853 -0.241579E-02 0.127E-01 0.11 1.0 T 5 -140.8063241 -0.387968E-04 0.121E-01 0.09 1.0 T 6 -140.8074279 -0.110380E-02 0.826E-02 0.11 1.0 T 7 -140.8081442 -0.716295E-03 0.173E-02 0.10 1.0 T 8 -140.8081636 -0.193281E-04 0.590E-03 0.10 1.8 T 9 -140.8081606 0.292481E-05 0.542E-03 0.10 1.9 T 10 -140.8081636 -0.299478E-05 0.162E-03 0.10 6.4 T 11 -140.8081638 -0.166382E-06 0.129E-03 0.10 8.1 T 12 -140.8081638 -0.385020E-07 0.581E-04 0.10 17.9 T 13 -140.8081639 -0.116404E-07 0.245E-04 0.10 42.6 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.037 sec * total energy : -138.7743839 Eh change -0.1919324E-02 Eh gradient norm : 0.0128131 Eh/α predicted -0.1775400E-02 ( -7.50%) displ. norm : 0.5159062 α lambda -0.1699789E-02 maximum displ.: 0.2118334 α in ANC's #12, #10, #11, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -140.8113841 -0.140811E+03 0.132E-01 0.11 0.0 T 2 -140.8044605 0.692360E-02 0.255E-01 0.10 1.0 T 3 -140.8073300 -0.286950E-02 0.250E-01 0.15 1.0 T 4 -140.8113005 -0.397053E-02 0.909E-02 0.11 1.0 T 5 -140.8117702 -0.469652E-03 0.608E-02 0.10 1.0 T 6 -140.8116502 0.119981E-03 0.413E-02 0.11 1.0 T 7 -140.8117812 -0.131049E-03 0.208E-02 0.10 1.0 T 8 -140.8118465 -0.652647E-04 0.445E-03 0.10 2.3 T 9 -140.8118463 0.236763E-06 0.444E-03 0.10 2.3 T 10 -140.8118478 -0.153297E-05 0.149E-03 0.10 7.0 T 11 -140.8118478 0.207905E-07 0.121E-03 0.10 8.6 T 12 -140.8118479 -0.974690E-07 0.459E-04 0.10 22.7 T 13 -140.8118479 -0.127628E-07 0.160E-04 0.10 65.2 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.039 sec * total energy : -138.7755801 Eh change -0.1196160E-02 Eh gradient norm : 0.0105336 Eh/α predicted -0.1076103E-02 ( -10.04%) displ. norm : 0.4670144 α lambda -0.1149374E-02 maximum displ.: 0.1877075 α in ANC's #10, #11, #12, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -140.8076508 -0.140808E+03 0.188E-01 0.12 0.0 T 2 -140.7792104 0.284404E-01 0.605E-01 0.14 1.0 T 3 -140.8064787 -0.272683E-01 0.213E-01 0.13 1.0 T 4 -140.8081404 -0.166177E-02 0.125E-01 0.10 1.0 T 5 -140.8069828 0.115762E-02 0.146E-01 0.13 1.0 T 6 -140.8082863 -0.130350E-02 0.743E-02 0.12 1.0 T 7 -140.8090374 -0.751059E-03 0.130E-02 0.10 1.0 T 8 -140.8090210 0.163765E-04 0.157E-02 0.11 1.0 T 9 -140.8090467 -0.256922E-04 0.440E-03 0.10 2.4 T 10 -140.8090472 -0.475555E-06 0.212E-03 0.10 4.9 T 11 -140.8090473 -0.839238E-07 0.131E-03 0.10 7.9 T 12 -140.8090474 -0.103163E-06 0.683E-04 0.10 15.3 T 13 -140.8090474 0.132023E-07 0.563E-04 0.10 18.5 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.037 sec * total energy : -138.7760590 Eh change -0.4789192E-03 Eh gradient norm : 0.0320052 Eh/α predicted -0.7000370E-03 ( 46.17%) displ. norm : 0.4381453 α lambda -0.1688735E-02 maximum displ.: 0.1719181 α in ANC's #10, #11, #20, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -140.8133849 -0.140813E+03 0.231E-01 0.10 0.0 T 2 -140.8040178 0.936715E-02 0.723E-01 0.19 1.0 T 3 -140.8141304 -0.101126E-01 0.115E-01 0.10 1.0 T 4 -140.8117720 0.235839E-02 0.186E-01 0.14 1.0 T 5 -140.8132058 -0.143384E-02 0.128E-01 0.10 1.0 T 6 -140.8142234 -0.101764E-02 0.587E-02 0.12 1.0 T 7 -140.8146175 -0.394034E-03 0.264E-02 0.10 1.0 T 8 -140.8146497 -0.322610E-04 0.165E-02 0.11 1.0 T 9 -140.8146785 -0.287287E-04 0.553E-03 0.11 1.9 T 10 -140.8146807 -0.227745E-05 0.155E-03 0.11 6.7 T 11 -140.8146808 -0.389177E-07 0.130E-03 0.11 8.0 T 12 -140.8146809 -0.148327E-06 0.392E-04 0.11 26.6 T 13 -140.8146809 -0.168959E-08 0.311E-04 0.11 33.5 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.037 sec * total energy : -138.7766169 Eh change -0.5579238E-03 Eh gradient norm : 0.0145886 Eh/α predicted -0.1006463E-02 ( 80.39%) displ. norm : 0.1240481 α lambda -0.6142844E-03 maximum displ.: 0.0365571 α in ANC's #24, #22, #2, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -140.8121370 -0.140812E+03 0.944E-02 0.11 0.0 T 2 -140.8026035 0.953359E-02 0.436E-01 0.10 1.0 T 3 -140.8115419 -0.893845E-02 0.106E-01 0.12 1.0 T 4 -140.8118649 -0.323012E-03 0.760E-02 0.10 1.0 T 5 -140.8122800 -0.415042E-03 0.516E-02 0.11 1.0 T 6 -140.8124802 -0.200199E-03 0.205E-02 0.11 1.0 T 7 -140.8124966 -0.164025E-04 0.630E-03 0.11 1.7 T 8 -140.8124981 -0.150710E-05 0.522E-03 0.11 2.0 T 9 -140.8125021 -0.399432E-05 0.150E-03 0.11 6.9 T 10 -140.8125021 -0.423382E-07 0.622E-04 0.11 16.8 T 11 -140.8125021 -0.224777E-07 0.445E-04 0.11 23.4 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.038 sec * total energy : -138.7770562 Eh change -0.4392679E-03 Eh gradient norm : 0.0068738 Eh/α predicted -0.3118696E-03 ( -29.00%) displ. norm : 0.2776742 α lambda -0.5143324E-03 maximum displ.: 0.0871183 α in ANC's #10, #1, #24, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -140.8111604 -0.140811E+03 0.808E-02 0.11 0.0 T 2 -140.8047269 0.643352E-02 0.282E-01 0.10 1.0 T 3 -140.8110697 -0.634276E-02 0.731E-02 0.12 1.0 T 4 -140.8112460 -0.176321E-03 0.588E-02 0.11 1.0 T 5 -140.8109012 0.344843E-03 0.682E-02 0.12 1.0 T 6 -140.8112897 -0.388520E-03 0.231E-02 0.11 1.0 T 7 -140.8113566 -0.669539E-04 0.401E-03 0.11 2.6 T 8 -140.8113544 0.223692E-05 0.498E-03 0.11 2.1 T 9 -140.8113575 -0.311192E-05 0.169E-03 0.11 6.2 T 10 -140.8113577 -0.149113E-06 0.617E-04 0.11 16.9 T 11 -140.8113577 -0.762029E-08 0.418E-04 0.11 25.0 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.037 sec * total energy : -138.7773751 Eh change -0.3189106E-03 Eh gradient norm : 0.0087109 Eh/α predicted -0.2769952E-03 ( -13.14%) displ. norm : 0.1803309 α lambda -0.1784632E-03 maximum displ.: 0.0662498 α in ANC's #2, #1, #10, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -140.8109944 -0.140811E+03 0.390E-02 0.11 0.0 T 2 -140.8109860 0.832114E-05 0.525E-02 0.11 1.0 T 3 -140.8109987 -0.126975E-04 0.213E-02 0.11 1.0 T 4 -140.8109070 0.917238E-04 0.332E-02 0.11 1.0 T 5 -140.8109350 -0.280154E-04 0.269E-02 0.11 1.0 T 6 -140.8110010 -0.659297E-04 0.359E-03 0.11 2.9 T 7 -140.8110008 0.163766E-06 0.203E-03 0.11 5.1 T 8 -140.8110009 -0.106368E-06 0.167E-03 0.11 6.2 T 9 -140.8110012 -0.320810E-06 0.844E-04 0.11 12.3 T 10 -140.8110013 -0.701490E-07 0.298E-04 0.11 34.9 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.038 sec * total energy : -138.7775051 Eh change -0.1299691E-03 Eh gradient norm : 0.0062178 Eh/α predicted -0.9213508E-04 ( -29.11%) displ. norm : 0.2037173 α lambda -0.1613984E-03 maximum displ.: 0.0854667 α in ANC's #2, #1, #10, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -140.8123896 -0.140812E+03 0.526E-02 0.11 0.0 T 2 -140.8120094 0.380238E-03 0.146E-01 0.12 1.0 T 3 -140.8122586 -0.249194E-03 0.457E-02 0.10 1.0 T 4 -140.8122000 0.585239E-04 0.499E-02 0.12 1.0 T 5 -140.8123650 -0.164984E-03 0.318E-02 0.11 1.0 T 6 -140.8124350 -0.699646E-04 0.922E-03 0.11 1.1 T 7 -140.8124361 -0.115458E-05 0.219E-03 0.11 4.8 T 8 -140.8124355 0.686161E-06 0.284E-03 0.11 3.7 T 9 -140.8124365 -0.107464E-05 0.592E-04 0.11 17.6 T 10 -140.8124366 -0.290496E-07 0.217E-04 0.11 48.0 T 11 -140.8124366 -0.111402E-08 0.167E-04 0.11 62.5 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.039 sec * total energy : -138.7776152 Eh change -0.1101343E-03 Eh gradient norm : 0.0039129 Eh/α predicted -0.8405034E-04 ( -23.68%) displ. norm : 0.2743249 α lambda -0.1454673E-03 maximum displ.: 0.1159040 α in ANC's #2, #1, #8, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -140.8097746 -0.140810E+03 0.611E-02 0.11 0.0 T 2 -140.8077060 0.206862E-02 0.176E-01 0.10 1.0 T 3 -140.8096106 -0.190467E-02 0.612E-02 0.12 1.0 T 4 -140.8095802 0.304748E-04 0.632E-02 0.10 1.0 T 5 -140.8098008 -0.220645E-03 0.381E-02 0.12 1.0 T 6 -140.8098232 -0.223769E-04 0.250E-02 0.12 1.0 T 7 -140.8098911 -0.679531E-04 0.667E-03 0.11 1.6 T 8 -140.8098969 -0.575974E-05 0.221E-03 0.11 4.7 T 9 -140.8098973 -0.383472E-06 0.109E-03 0.11 9.6 T 10 -140.8098973 -0.278575E-07 0.435E-04 0.11 23.9 T 11 -140.8098973 0.273113E-08 0.309E-04 0.11 33.7 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.038 sec * total energy : -138.7776704 Eh change -0.5522665E-04 Eh gradient norm : 0.0072185 Eh/α predicted -0.7821019E-04 ( 41.62%) displ. norm : 0.1536143 α lambda -0.1287735E-03 maximum displ.: 0.0680066 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -140.8126836 -0.140813E+03 0.455E-02 0.11 0.0 T 2 -140.8118702 0.813384E-03 0.165E-01 0.13 1.0 T 3 -140.8126505 -0.780255E-03 0.389E-02 0.11 1.0 T 4 -140.8125510 0.994534E-04 0.474E-02 0.12 1.0 T 5 -140.8127358 -0.184760E-03 0.209E-02 0.11 1.0 T 6 -140.8127634 -0.276149E-04 0.107E-02 0.11 1.0 T 7 -140.8127635 -0.968095E-07 0.401E-03 0.11 2.6 T 8 -140.8127644 -0.930885E-06 0.239E-03 0.11 4.4 T 9 -140.8127652 -0.816994E-06 0.515E-04 0.11 20.3 T 10 -140.8127652 -0.277322E-08 0.242E-04 0.11 43.1 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.037 sec * total energy : -138.7777520 Eh change -0.8156299E-04 Eh gradient norm : 0.0049129 Eh/α predicted -0.6590730E-04 ( -19.19%) displ. norm : 0.1448326 α lambda -0.7550108E-04 maximum displ.: 0.0695068 α in ANC's #2, #3, #5, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -140.8137192 -0.140814E+03 0.243E-02 0.11 0.0 T 2 -140.8134036 0.315585E-03 0.503E-02 0.10 1.0 T 3 -140.8136553 -0.251723E-03 0.356E-02 0.11 1.0 T 4 -140.8135958 0.594505E-04 0.302E-02 0.12 1.0 T 5 -140.8137272 -0.131308E-03 0.560E-03 0.11 1.9 T 6 -140.8137276 -0.439235E-06 0.361E-03 0.11 2.9 T 7 -140.8137289 -0.131865E-05 0.835E-04 0.11 12.5 T 8 -140.8137289 0.722480E-10 0.591E-04 0.11 17.6 T 9 -140.8137289 -0.837917E-08 0.368E-04 0.11 28.3 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.038 sec * total energy : -138.7778107 Eh change -0.5870691E-04 Eh gradient norm : 0.0050088 Eh/α predicted -0.3854599E-04 ( -34.34%) displ. norm : 0.2214455 α lambda -0.9872721E-04 maximum displ.: 0.1090086 α in ANC's #2, #3, #5, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -140.8131058 -0.140813E+03 0.368E-02 0.11 0.0 T 2 -140.8125401 0.565660E-03 0.713E-02 0.10 1.0 T 3 -140.8129499 -0.409767E-03 0.524E-02 0.12 1.0 T 4 -140.8129835 -0.336471E-04 0.399E-02 0.12 1.0 T 5 -140.8130851 -0.101536E-03 0.205E-02 0.11 1.0 T 6 -140.8131172 -0.321624E-04 0.677E-03 0.11 1.5 T 7 -140.8131221 -0.488931E-05 0.155E-03 0.11 6.7 T 8 -140.8131224 -0.281715E-06 0.785E-04 0.11 13.3 T 9 -140.8131225 -0.377653E-07 0.490E-04 0.11 21.3 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.037 sec * total energy : -138.7778781 Eh change -0.6739464E-04 Eh gradient norm : 0.0039173 Eh/α predicted -0.5178753E-04 ( -23.16%) displ. norm : 0.1917515 α lambda -0.6002024E-04 maximum displ.: 0.0953744 α in ANC's #2, #3, #5, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -140.8129494 -0.140813E+03 0.313E-02 0.11 0.0 T 2 -140.8123620 0.587367E-03 0.888E-02 0.10 1.0 T 3 -140.8129352 -0.573151E-03 0.274E-02 0.11 1.0 T 4 -140.8129370 -0.177995E-05 0.273E-02 0.11 1.0 T 5 -140.8128431 0.938900E-04 0.331E-02 0.12 1.0 T 6 -140.8129691 -0.126053E-03 0.337E-03 0.11 3.1 T 7 -140.8129699 -0.735036E-06 0.132E-03 0.11 7.9 T 8 -140.8129698 0.859508E-07 0.929E-04 0.11 11.2 T 9 -140.8129698 -0.716874E-07 0.699E-04 0.11 14.9 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.037 sec * total energy : -138.7779199 Eh change -0.4179658E-04 Eh gradient norm : 0.0026650 Eh/α predicted -0.3111672E-04 ( -25.55%) displ. norm : 0.1983988 α lambda -0.5399210E-04 maximum displ.: 0.1030138 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -140.8118762 -0.140812E+03 0.290E-02 0.11 0.0 T 2 -140.8118473 0.289367E-04 0.226E-02 0.11 1.0 T 3 -140.8112575 0.589840E-03 0.773E-02 0.12 1.0 T 4 -140.8118398 -0.582364E-03 0.246E-02 0.11 1.0 T 5 -140.8118582 -0.183724E-04 0.177E-02 0.11 1.0 T 6 -140.8118770 -0.188058E-04 0.505E-03 0.11 2.1 T 7 -140.8118795 -0.246907E-05 0.176E-03 0.11 5.9 T 8 -140.8118799 -0.408512E-06 0.509E-04 0.11 20.5 T 9 -140.8118799 -0.107761E-07 0.341E-04 0.11 30.6 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.037 sec * total energy : -138.7779617 Eh change -0.4186469E-04 Eh gradient norm : 0.0023558 Eh/α predicted -0.2806010E-04 ( -32.97%) displ. norm : 0.2291370 α lambda -0.6208847E-04 maximum displ.: 0.1189898 α in ANC's #2, #3, #1, ... * RMSD in coord.: 0.4767950 α energy gain -0.4283215E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9754739450693720E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010139 0.010268 0.010314 0.010470 0.010619 0.010815 0.010980 0.011127 0.011373 0.011464 0.011745 Highest eigenvalues 2.132795 2.153039 2.235527 2.241636 2.253444 2.403160 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -140.8118648 -0.140812E+03 0.321E-02 0.11 0.0 T 2 -140.8118609 0.388317E-05 0.204E-02 0.11 1.0 T 3 -140.8114222 0.438750E-03 0.598E-02 0.10 1.0 T 4 -140.8117676 -0.345389E-03 0.433E-02 0.11 1.0 T 5 -140.8118118 -0.441921E-04 0.202E-02 0.11 1.0 T 6 -140.8118681 -0.563672E-04 0.211E-03 0.11 4.9 T 7 -140.8118682 -0.120811E-06 0.132E-03 0.11 7.9 T 8 -140.8118684 -0.171726E-06 0.776E-04 0.11 13.4 T 9 -140.8118685 -0.470632E-07 0.355E-04 0.11 29.4 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.038 sec * total energy : -138.7780086 Eh change -0.4687697E-04 Eh gradient norm : 0.0020854 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0323188 α lambda -0.1896628E-04 maximum displ.: 0.0122739 α in ANC's #1, #3, #8, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -140.8123384 -0.140812E+03 0.976E-03 0.11 0.0 T 2 -140.8123370 0.136666E-05 0.987E-03 0.11 1.1 T 3 -140.8123311 0.589204E-05 0.883E-03 0.11 1.2 T 4 -140.8123144 0.166920E-04 0.168E-02 0.11 1.0 T 5 -140.8123380 -0.235538E-04 0.370E-03 0.11 2.8 T 6 -140.8123385 -0.513745E-06 0.171E-03 0.11 6.1 T 7 -140.8123389 -0.365033E-06 0.778E-04 0.11 13.4 T 8 -140.8123389 -0.667021E-07 0.307E-04 0.11 34.0 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.037 sec * total energy : -138.7780252 Eh change -0.1656150E-04 Eh gradient norm : 0.0012097 Eh/α predicted -0.1039221E-04 ( -37.25%) displ. norm : 0.1654553 α lambda -0.4821732E-04 maximum displ.: 0.0694977 α in ANC's #1, #3, #8, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -140.8133397 -0.140813E+03 0.399E-02 0.11 0.0 T 2 -140.8128017 0.537994E-03 0.603E-02 0.12 1.0 T 3 -140.8127256 0.761493E-04 0.880E-02 0.10 1.0 T 4 -140.8130187 -0.293071E-03 0.457E-02 0.10 1.0 T 5 -140.8133564 -0.337745E-03 0.121E-02 0.11 1.0 T 6 -140.8133586 -0.221068E-05 0.448E-03 0.11 2.3 T 7 -140.8133610 -0.237031E-05 0.232E-03 0.11 4.5 T 8 -140.8133611 -0.160308E-06 0.104E-03 0.11 10.0 T 9 -140.8133611 0.670457E-08 0.714E-04 0.11 14.6 T 10 -140.8133612 -0.434636E-07 0.235E-04 0.11 44.3 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.038 sec * total energy : -138.7780512 Eh change -0.2600792E-04 Eh gradient norm : 0.0031342 Eh/α predicted -0.2440653E-04 ( -6.16%) displ. norm : 0.0526482 α lambda -0.2896993E-04 maximum displ.: 0.0262311 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -140.8129095 -0.140813E+03 0.201E-02 0.11 0.0 T 2 -140.8129061 0.335775E-05 0.264E-02 0.11 1.0 T 3 -140.8129041 0.201276E-05 0.115E-02 0.11 1.0 T 4 -140.8128130 0.911266E-04 0.328E-02 0.11 1.0 T 5 -140.8129057 -0.927575E-04 0.923E-03 0.11 1.1 T 6 -140.8129109 -0.513758E-05 0.220E-03 0.11 4.7 T 7 -140.8129113 -0.450296E-06 0.885E-04 0.11 11.8 T 8 -140.8129113 -0.242383E-08 0.815E-04 0.11 12.8 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.037 sec * total energy : -138.7780663 Eh change -0.1510379E-04 Eh gradient norm : 0.0027212 Eh/α predicted -0.1453013E-04 ( -3.80%) displ. norm : 0.0543793 α lambda -0.2930339E-04 maximum displ.: 0.0294517 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -140.8120646 -0.140812E+03 0.113E-02 0.11 0.0 T 2 -140.8120423 0.222952E-04 0.187E-02 0.11 1.0 T 3 -140.8120427 -0.425256E-06 0.172E-02 0.11 1.0 T 4 -140.8120606 -0.178977E-04 0.119E-02 0.11 1.0 T 5 -140.8120633 -0.267285E-05 0.475E-03 0.11 2.2 T 6 -140.8120649 -0.160413E-05 0.262E-03 0.11 4.0 T 7 -140.8120658 -0.895354E-06 0.603E-04 0.11 17.3 T 8 -140.8120658 -0.898305E-08 0.557E-04 0.11 18.7 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.038 sec * total energy : -138.7780876 Eh change -0.2127566E-04 Eh gradient norm : 0.0013511 Eh/α predicted -0.1469727E-04 ( -30.92%) displ. norm : 0.1704213 α lambda -0.3463641E-04 maximum displ.: 0.0923888 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -140.8111477 -0.140811E+03 0.278E-02 0.11 0.0 T 2 -140.8110633 0.843375E-04 0.352E-02 0.11 1.0 T 3 -140.8108893 0.174029E-03 0.533E-02 0.10 1.0 T 4 -140.8111297 -0.240427E-03 0.294E-02 0.11 1.0 T 5 -140.8111327 -0.301803E-05 0.107E-02 0.11 1.0 T 6 -140.8111493 -0.165381E-04 0.404E-03 0.11 2.6 T 7 -140.8111518 -0.254291E-05 0.734E-04 0.11 14.2 T 8 -140.8111518 0.488826E-07 0.107E-03 0.11 9.8 T 9 -140.8111518 -0.745513E-07 0.284E-04 0.11 36.7 T 10 -140.8111518 -0.284831E-08 0.159E-04 0.11 65.7 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.037 sec * total energy : -138.7781177 Eh change -0.3010668E-04 Eh gradient norm : 0.0025692 Eh/α predicted -0.1754317E-04 ( -41.73%) displ. norm : 0.1215259 α lambda -0.2647523E-04 maximum displ.: 0.0662034 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -140.8113409 -0.140811E+03 0.193E-02 0.11 0.0 T 2 -140.8111541 0.186789E-03 0.435E-02 0.11 1.0 T 3 -140.8113181 -0.163980E-03 0.221E-02 0.11 1.0 T 4 -140.8113301 -0.119591E-04 0.150E-02 0.11 1.0 T 5 -140.8113410 -0.109617E-04 0.655E-03 0.11 1.6 T 6 -140.8113458 -0.472175E-05 0.222E-03 0.11 4.7 T 7 -140.8113462 -0.424929E-06 0.132E-03 0.11 7.9 T 8 -140.8113464 -0.180262E-06 0.339E-04 0.11 30.8 T 9 -140.8113464 0.179642E-08 0.272E-04 0.11 38.3 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.037 sec * total energy : -138.7781409 Eh change -0.2326142E-04 Eh gradient norm : 0.0023126 Eh/α predicted -0.1343903E-04 ( -42.23%) displ. norm : 0.2342901 α lambda -0.5132611E-04 maximum displ.: 0.1277861 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -140.8122257 -0.140812E+03 0.354E-02 0.11 0.0 T 2 -140.8119758 0.249864E-03 0.533E-02 0.11 1.0 T 3 -140.8117955 0.180247E-03 0.696E-02 0.10 1.0 T 4 -140.8122263 -0.430793E-03 0.257E-02 0.11 1.0 T 5 -140.8121560 0.703569E-04 0.222E-02 0.11 1.0 T 6 -140.8122355 -0.795450E-04 0.197E-03 0.11 5.3 T 7 -140.8122358 -0.272059E-06 0.153E-03 0.11 6.8 T 8 -140.8122358 -0.345562E-07 0.119E-03 0.11 8.7 T 9 -140.8122359 -0.112168E-06 0.305E-04 0.11 34.2 T 10 -140.8122360 -0.342658E-08 0.181E-04 0.11 57.7 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.037 sec * total energy : -138.7781832 Eh change -0.4227228E-04 Eh gradient norm : 0.0011199 Eh/α predicted -0.2707562E-04 ( -35.95%) displ. norm : 0.4221437 α lambda -0.4752560E-04 maximum displ.: 0.2381015 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -140.8128435 -0.140813E+03 0.603E-02 0.11 0.0 T 2 -140.8122141 0.629443E-03 0.927E-02 0.12 1.0 T 3 -140.8117862 0.427899E-03 0.111E-01 0.10 1.0 T 4 -140.8128053 -0.101911E-02 0.516E-02 0.11 1.0 T 5 -140.8127282 0.771353E-04 0.292E-02 0.11 1.0 T 6 -140.8128673 -0.139098E-03 0.424E-03 0.11 2.5 T 7 -140.8128691 -0.182962E-05 0.311E-03 0.11 3.4 T 8 -140.8128696 -0.536829E-06 0.190E-03 0.11 5.5 T 9 -140.8128699 -0.289604E-06 0.595E-04 0.11 17.5 T 10 -140.8128699 -0.117643E-07 0.302E-04 0.11 34.5 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.038 sec * total energy : -138.7782352 Eh change -0.5196569E-04 Eh gradient norm : 0.0017760 Eh/α predicted -0.2564509E-04 ( -50.65%) displ. norm : 0.2579221 α lambda -0.2837492E-04 maximum displ.: 0.1549064 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -140.8132902 -0.140813E+03 0.337E-02 0.11 0.0 T 2 -140.8132488 0.413591E-04 0.397E-02 0.11 1.0 T 3 -140.8130802 0.168579E-03 0.505E-02 0.10 1.0 T 4 -140.8131133 -0.330933E-04 0.497E-02 0.11 1.0 T 5 -140.8132585 -0.145200E-03 0.172E-02 0.11 1.0 T 6 -140.8132943 -0.357364E-04 0.221E-03 0.11 4.7 T 7 -140.8132944 -0.166952E-06 0.100E-03 0.11 10.4 T 8 -140.8132944 0.632366E-08 0.710E-04 0.11 14.7 T 9 -140.8132945 -0.345289E-07 0.275E-04 0.11 38.0 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.037 sec * total energy : -138.7782714 Eh change -0.3620646E-04 Eh gradient norm : 0.0016720 Eh/α predicted -0.1460769E-04 ( -59.65%) displ. norm : 0.2515660 α lambda -0.3550629E-04 maximum displ.: 0.1568923 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -140.8134283 -0.140813E+03 0.303E-02 0.11 0.0 T 2 -140.8134187 0.965007E-05 0.333E-02 0.11 1.0 T 3 -140.8133616 0.570895E-04 0.368E-02 0.10 1.0 T 4 -140.8130132 0.348444E-03 0.586E-02 0.12 1.0 T 5 -140.8134255 -0.412302E-03 0.857E-03 0.10 1.2 T 6 -140.8134317 -0.620854E-05 0.355E-03 0.11 2.9 T 7 -140.8134324 -0.725023E-06 0.125E-03 0.11 8.3 T 8 -140.8134325 -0.981211E-07 0.725E-04 0.11 14.4 T 9 -140.8134325 -0.253205E-07 0.369E-04 0.11 28.2 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.037 sec * total energy : -138.7783130 Eh change -0.4166130E-04 Eh gradient norm : 0.0010720 Eh/α predicted -0.1825375E-04 ( -56.19%) displ. norm : 0.2716102 α lambda -0.3393479E-04 maximum displ.: 0.1743785 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -140.8126365 -0.140813E+03 0.306E-02 0.11 0.0 T 2 -140.8126335 0.297256E-05 0.327E-02 0.11 1.0 T 3 -140.8126327 0.848283E-06 0.228E-02 0.10 1.0 T 4 -140.8124222 0.210484E-03 0.473E-02 0.11 1.0 T 5 -140.8126399 -0.217772E-03 0.860E-03 0.11 1.2 T 6 -140.8126407 -0.727731E-06 0.333E-03 0.11 3.1 T 7 -140.8126407 -0.812059E-08 0.208E-03 0.11 5.0 T 8 -140.8126411 -0.367054E-06 0.113E-03 0.11 9.3 T 9 -140.8126412 -0.153071E-06 0.492E-04 0.11 21.2 T 10 -140.8126412 -0.234650E-07 0.178E-04 0.11 58.7 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.037 sec * total energy : -138.7783521 Eh change -0.3901187E-04 Eh gradient norm : 0.0009108 Eh/α predicted -0.1752482E-04 ( -55.08%) displ. norm : 0.2257212 α lambda -0.2310796E-04 maximum displ.: 0.1476839 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -140.8124143 -0.140812E+03 0.223E-02 0.10 0.0 T 2 -140.8123947 0.195835E-04 0.280E-02 0.11 1.0 T 3 -140.8123347 0.599639E-04 0.334E-02 0.10 1.0 T 4 -140.8122105 0.124161E-03 0.402E-02 0.11 1.0 T 5 -140.8124141 -0.203513E-03 0.514E-03 0.10 2.0 T 6 -140.8124162 -0.215985E-05 0.259E-03 0.11 4.0 T 7 -140.8124169 -0.650710E-06 0.659E-04 0.11 15.8 T 8 -140.8124169 -0.118653E-07 0.384E-04 0.11 27.1 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.038 sec * total energy : -138.7783828 Eh change -0.3072230E-04 Eh gradient norm : 0.0010165 Eh/α predicted -0.1181789E-04 ( -61.53%) displ. norm : 0.2480199 α lambda -0.2834890E-04 maximum displ.: 0.1637191 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -140.8124006 -0.140812E+03 0.234E-02 0.10 0.0 T 2 -140.8123967 0.395619E-05 0.202E-02 0.11 1.0 T 3 -140.8123300 0.666536E-04 0.364E-02 0.10 1.0 T 4 -140.8122017 0.128364E-03 0.404E-02 0.11 1.0 T 5 -140.8123977 -0.196017E-03 0.594E-03 0.10 1.8 T 6 -140.8124021 -0.440250E-05 0.228E-03 0.11 4.6 T 7 -140.8124026 -0.557222E-06 0.661E-04 0.10 15.8 T 8 -140.8124027 -0.253521E-07 0.430E-04 0.10 24.2 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.038 sec * total energy : -138.7784210 Eh change -0.3818117E-04 Eh gradient norm : 0.0009473 Eh/α predicted -0.1456536E-04 ( -61.85%) displ. norm : 0.3286644 α lambda -0.3814168E-04 maximum displ.: 0.2173218 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -140.8122790 -0.140812E+03 0.311E-02 0.10 0.0 T 2 -140.8122680 0.110493E-04 0.211E-02 0.10 1.0 T 3 -140.8117129 0.555089E-03 0.710E-02 0.12 1.0 T 4 -140.8122744 -0.561497E-03 0.275E-02 0.10 1.0 T 5 -140.8122777 -0.332903E-05 0.597E-03 0.10 1.7 T 6 -140.8122803 -0.254223E-05 0.428E-03 0.10 2.4 T 7 -140.8122825 -0.229543E-05 0.117E-03 0.10 8.9 T 8 -140.8122826 -0.790298E-07 0.666E-04 0.10 15.6 T 9 -140.8122826 -0.103453E-07 0.274E-04 0.10 38.0 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.037 sec * total energy : -138.7784713 Eh change -0.5031572E-04 Eh gradient norm : 0.0008244 Eh/α predicted -0.1998995E-04 ( -60.27%) displ. norm : 0.4209118 α lambda -0.4389700E-04 maximum displ.: 0.2811186 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -140.8120827 -0.140812E+03 0.406E-02 0.10 0.0 T 2 -140.8120834 -0.719804E-06 0.287E-02 0.10 1.0 T 3 -140.8120680 0.153317E-04 0.441E-02 0.10 1.0 T 4 -140.8120032 0.648542E-04 0.321E-02 0.11 1.0 T 5 -140.8120271 -0.239156E-04 0.221E-02 0.10 1.0 T 6 -140.8120826 -0.555081E-04 0.611E-03 0.10 1.7 T 7 -140.8120873 -0.473753E-05 0.176E-03 0.10 5.9 T 8 -140.8120876 -0.267830E-06 0.792E-04 0.10 13.2 T 9 -140.8120876 -0.975547E-08 0.423E-04 0.10 24.6 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.037 sec * total energy : -138.7785252 Eh change -0.5396717E-04 Eh gradient norm : 0.0008067 Eh/α predicted -0.2367866E-04 ( -56.12%) displ. norm : 0.3727875 α lambda -0.3238701E-04 maximum displ.: 0.2517463 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -140.8121412 -0.140812E+03 0.354E-02 0.10 0.0 T 2 -140.8121401 0.108577E-05 0.244E-02 0.10 1.0 T 3 -140.8120381 0.102001E-03 0.346E-02 0.11 1.0 T 4 -140.8114611 0.577059E-03 0.860E-02 0.09 1.0 T 5 -140.8121336 -0.672504E-03 0.886E-03 0.10 1.2 T 6 -140.8121392 -0.564988E-05 0.678E-03 0.10 1.5 T 7 -140.8121455 -0.627497E-05 0.117E-03 0.10 8.9 T 8 -140.8121455 0.210006E-07 0.931E-04 0.10 11.2 T 9 -140.8121455 -0.316572E-07 0.433E-04 0.10 24.1 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.037 sec * total energy : -138.7785640 Eh change -0.3879870E-04 Eh gradient norm : 0.0007679 Eh/α predicted -0.1719501E-04 ( -55.68%) displ. norm : 0.2803784 α lambda -0.2164413E-04 maximum displ.: 0.1938757 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -140.8124515 -0.140812E+03 0.265E-02 0.10 0.0 T 2 -140.8124156 0.359272E-04 0.238E-02 0.10 1.0 T 3 -140.8120069 0.408648E-03 0.640E-02 0.11 1.0 T 4 -140.8124471 -0.440135E-03 0.193E-02 0.10 1.0 T 5 -140.8124345 0.126136E-04 0.110E-02 0.10 1.0 T 6 -140.8124518 -0.173284E-04 0.477E-03 0.10 2.2 T 7 -140.8124546 -0.280784E-05 0.106E-03 0.10 9.9 T 8 -140.8124546 -0.310141E-07 0.651E-04 0.10 16.0 T 9 -140.8124546 -0.130307E-07 0.307E-04 0.10 33.9 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.038 sec * total energy : -138.7785917 Eh change -0.2770117E-04 Eh gradient norm : 0.0005585 Eh/α predicted -0.1120180E-04 ( -59.56%) displ. norm : 0.1968298 α lambda -0.1723668E-04 maximum displ.: 0.1392179 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -140.8127142 -0.140813E+03 0.198E-02 0.10 0.0 T 2 -140.8127062 0.796642E-05 0.263E-02 0.10 1.0 T 3 -140.8126832 0.230474E-04 0.232E-02 0.10 1.0 T 4 -140.8125999 0.832343E-04 0.331E-02 0.11 1.0 T 5 -140.8126999 -0.100021E-03 0.106E-02 0.10 1.0 T 6 -140.8127140 -0.140176E-04 0.366E-03 0.10 2.8 T 7 -140.8127158 -0.182259E-05 0.658E-04 0.10 15.8 T 8 -140.8127158 -0.487739E-08 0.437E-04 0.10 23.9 T 9 -140.8127158 -0.620943E-08 0.257E-04 0.10 40.6 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.037 sec * total energy : -138.7786154 Eh change -0.2368316E-04 Eh gradient norm : 0.0005382 Eh/α predicted -0.8769434E-05 ( -62.97%) displ. norm : 0.2158344 α lambda -0.2202757E-04 maximum displ.: 0.1507801 α in ANC's #1, #3, #6, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -140.8127512 -0.140813E+03 0.228E-02 0.10 0.0 T 2 -140.8127510 0.173124E-06 0.217E-02 0.10 1.0 T 3 -140.8127488 0.215437E-05 0.131E-02 0.10 1.0 T 4 -140.8125015 0.247365E-03 0.477E-02 0.10 1.0 T 5 -140.8127501 -0.248625E-03 0.450E-03 0.10 2.3 T 6 -140.8127505 -0.368641E-06 0.418E-03 0.10 2.5 T 7 -140.8127528 -0.231645E-05 0.787E-04 0.10 13.2 T 8 -140.8127528 -0.329496E-08 0.673E-04 0.10 15.5 T 9 -140.8127528 -0.236336E-07 0.248E-04 0.10 42.0 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.037 sec * total energy : -138.7786458 Eh change -0.3035546E-04 Eh gradient norm : 0.0004495 Eh/α predicted -0.1124495E-04 ( -62.96%) displ. norm : 0.3105901 α lambda -0.3114508E-04 maximum displ.: 0.2153698 α in ANC's #1, #3, #6, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -140.8126256 -0.140813E+03 0.335E-02 0.10 0.0 T 2 -140.8126240 0.151780E-05 0.366E-02 0.10 1.0 T 3 -140.8126282 -0.417540E-05 0.209E-02 0.10 1.0 T 4 -140.8126181 0.101410E-04 0.188E-02 0.10 1.0 T 5 -140.8125888 0.292409E-04 0.184E-02 0.10 1.0 T 6 -140.8126249 -0.361121E-04 0.605E-03 0.10 1.7 T 7 -140.8126294 -0.444484E-05 0.132E-03 0.10 7.9 T 8 -140.8126294 -0.169492E-07 0.696E-04 0.10 15.0 T 9 -140.8126294 0.489919E-08 0.574E-04 0.10 18.2 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.038 sec * total energy : -138.7786873 Eh change -0.4149692E-04 Eh gradient norm : 0.0005330 Eh/α predicted -0.1624531E-04 ( -60.85%) displ. norm : 0.3932266 α lambda -0.3500390E-04 maximum displ.: 0.2719027 α in ANC's #1, #3, #6, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -140.8122208 -0.140812E+03 0.410E-02 0.10 0.0 T 2 -140.8121964 0.244679E-04 0.342E-02 0.10 1.0 T 3 -140.8118323 0.364019E-03 0.562E-02 0.11 1.0 T 4 -140.8120065 -0.174183E-03 0.616E-02 0.09 1.0 T 5 -140.8121922 -0.185687E-03 0.142E-02 0.10 1.0 T 6 -140.8122193 -0.270569E-04 0.775E-03 0.10 1.3 T 7 -140.8122265 -0.724931E-05 0.178E-03 0.10 5.9 T 8 -140.8122266 -0.105099E-06 0.958E-04 0.10 10.9 T 9 -140.8122266 -0.117564E-07 0.468E-04 0.10 22.3 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.038 sec * total energy : -138.7787334 Eh change -0.4615664E-04 Eh gradient norm : 0.0007554 Eh/α predicted -0.1870705E-04 ( -59.47%) displ. norm : 0.4536685 α lambda -0.3678554E-04 maximum displ.: 0.3150287 α in ANC's #1, #3, #6, ... * RMSD in coord.: 0.5252297 α energy gain -0.7716899E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9673904032511300E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010095 0.010274 0.010315 0.010521 0.010571 0.010730 0.010987 0.011083 0.011275 0.011414 0.011705 Highest eigenvalues 2.130685 2.150611 2.235242 2.242047 2.255121 2.409811 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -140.8121739 -0.140812E+03 0.467E-02 0.10 0.0 T 2 -140.8121442 0.297411E-04 0.448E-02 0.10 1.0 T 3 -140.8119436 0.200611E-03 0.417E-02 0.10 1.0 T 4 -140.8107980 0.114561E-02 0.124E-01 0.09 1.0 T 5 -140.8121752 -0.137727E-02 0.138E-02 0.10 1.0 T 6 -140.8121810 -0.577462E-05 0.530E-03 0.10 2.0 T 7 -140.8121834 -0.239202E-05 0.250E-03 0.10 4.2 T 8 -140.8121836 -0.178493E-06 0.111E-03 0.10 9.4 T 9 -140.8121836 0.253712E-07 0.113E-03 0.10 9.2 T 10 -140.8121837 -0.936822E-07 0.229E-04 0.10 45.5 T 11 -140.8121837 -0.137686E-08 0.108E-04 0.10 96.7 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.038 sec * total energy : -138.7787827 Eh change -0.4930825E-04 Eh gradient norm : 0.0008949 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0386494 α lambda -0.8166050E-06 maximum displ.: 0.0189196 α in ANC's #1, #2, #7, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -140.8128443 -0.140813E+03 0.100E-02 0.10 0.0 T 2 -140.8127705 0.738177E-04 0.318E-02 0.09 1.0 T 3 -140.8128279 -0.573932E-04 0.138E-02 0.10 1.0 T 4 -140.8128420 -0.141107E-04 0.803E-03 0.10 1.3 T 5 -140.8128421 -0.692568E-07 0.603E-03 0.10 1.7 T 6 -140.8128460 -0.384615E-05 0.114E-03 0.10 9.1 T 7 -140.8128461 -0.145955E-06 0.467E-04 0.10 22.3 T 8 -140.8128461 -0.178161E-07 0.303E-04 0.10 34.4 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.038 sec * total energy : -138.7787949 Eh change -0.1212112E-04 Eh gradient norm : 0.0006558 Eh/α predicted -0.4905128E-05 ( -59.53%) displ. norm : 0.1578547 α lambda -0.3099324E-04 maximum displ.: 0.0745074 α in ANC's #1, #2, #7, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -140.8140016 -0.140814E+03 0.356E-02 0.10 0.0 T 2 -140.8122261 0.177545E-02 0.137E-01 0.09 1.0 T 3 -140.8139599 -0.173383E-02 0.400E-02 0.10 1.0 T 4 -140.8140242 -0.642325E-04 0.215E-02 0.10 1.0 T 5 -140.8140188 0.535195E-05 0.128E-02 0.10 1.0 T 6 -140.8140323 -0.134451E-04 0.438E-03 0.10 2.4 T 7 -140.8140344 -0.209901E-05 0.180E-03 0.10 5.8 T 8 -140.8140347 -0.302023E-06 0.113E-03 0.10 9.2 T 9 -140.8140348 -0.176296E-06 0.363E-04 0.10 28.7 T 10 -140.8140348 -0.599522E-08 0.214E-04 0.10 48.7 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.037 sec * total energy : -138.7788198 Eh change -0.2496999E-04 Eh gradient norm : 0.0021113 Eh/α predicted -0.1567184E-04 ( -37.24%) displ. norm : 0.1246327 α lambda -0.3318660E-04 maximum displ.: 0.0610526 α in ANC's #1, #2, #7, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -140.8136559 -0.140814E+03 0.324E-02 0.10 0.0 T 2 -140.8136113 0.445800E-04 0.405E-02 0.10 1.0 T 3 -140.8134572 0.154099E-03 0.543E-02 0.09 1.0 T 4 -140.8136106 -0.153404E-03 0.266E-02 0.10 1.0 T 5 -140.8134569 0.153754E-03 0.378E-02 0.09 1.0 T 6 -140.8136585 -0.201611E-03 0.555E-03 0.10 1.9 T 7 -140.8136629 -0.444640E-05 0.142E-03 0.10 7.3 T 8 -140.8136630 -0.341308E-07 0.756E-04 0.10 13.8 T 9 -140.8136630 0.287270E-07 0.814E-04 0.10 12.8 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.038 sec * total energy : -138.7788323 Eh change -0.1246846E-04 Eh gradient norm : 0.0018635 Eh/α predicted -0.1685200E-04 ( 35.16%) displ. norm : 0.0506171 α lambda -0.1438698E-04 maximum displ.: 0.0296345 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -140.8128967 -0.140813E+03 0.205E-02 0.10 0.0 T 2 -140.8125061 0.390677E-03 0.844E-02 0.11 1.0 T 3 -140.8128673 -0.361212E-03 0.196E-02 0.10 1.0 T 4 -140.8128700 -0.275531E-05 0.187E-02 0.10 1.0 T 5 -140.8128988 -0.287885E-04 0.927E-03 0.10 1.1 T 6 -140.8129068 -0.794523E-05 0.289E-03 0.10 3.6 T 7 -140.8129077 -0.975136E-06 0.778E-04 0.10 13.4 T 8 -140.8129077 0.618170E-07 0.972E-04 0.10 10.7 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.038 sec * total energy : -138.7788446 Eh change -0.1226311E-04 Eh gradient norm : 0.0009660 Eh/α predicted -0.7203786E-05 ( -41.26%) displ. norm : 0.0743777 α lambda -0.1300472E-04 maximum displ.: 0.0445076 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -140.8125506 -0.140813E+03 0.143E-02 0.10 0.0 T 2 -140.8125485 0.211177E-05 0.124E-02 0.10 1.0 T 3 -140.8125309 0.176116E-04 0.170E-02 0.10 1.0 T 4 -140.8125097 0.211716E-04 0.233E-02 0.10 1.0 T 5 -140.8125458 -0.361167E-04 0.647E-03 0.10 1.6 T 6 -140.8125509 -0.510979E-05 0.181E-03 0.10 5.8 T 7 -140.8125514 -0.479731E-06 0.445E-04 0.10 23.4 T 8 -140.8125514 -0.322666E-08 0.338E-04 0.10 30.9 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.038 sec * total energy : -138.7788579 Eh change -0.1333202E-04 Eh gradient norm : 0.0013093 Eh/α predicted -0.6521257E-05 ( -51.09%) displ. norm : 0.1366729 α lambda -0.1662025E-04 maximum displ.: 0.0811862 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -140.8122592 -0.140812E+03 0.213E-02 0.10 0.0 T 2 -140.8122566 0.263816E-05 0.204E-02 0.10 1.0 T 3 -140.8122583 -0.174276E-05 0.161E-02 0.10 1.0 T 4 -140.8122402 0.180970E-04 0.126E-02 0.10 1.0 T 5 -140.8121978 0.423962E-04 0.244E-02 0.10 1.0 T 6 -140.8122606 -0.627527E-04 0.184E-03 0.10 5.7 T 7 -140.8122607 -0.142458E-06 0.893E-04 0.10 11.7 T 8 -140.8122607 -0.247215E-07 0.289E-04 0.10 36.1 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.038 sec * total energy : -138.7788765 Eh change -0.1856548E-04 Eh gradient norm : 0.0013293 Eh/α predicted -0.8382092E-05 ( -54.85%) displ. norm : 0.1847688 α lambda -0.1801861E-04 maximum displ.: 0.1104527 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -140.8121156 -0.140812E+03 0.279E-02 0.10 0.0 T 2 -140.8120800 0.355925E-04 0.272E-02 0.10 1.0 T 3 -140.8117976 0.282423E-03 0.518E-02 0.11 1.0 T 4 -140.8120712 -0.273545E-03 0.391E-02 0.09 1.0 T 5 -140.8120819 -0.107629E-04 0.173E-02 0.10 1.0 T 6 -140.8121167 -0.347587E-04 0.408E-03 0.10 2.6 T 7 -140.8121190 -0.232766E-05 0.115E-03 0.10 9.1 T 8 -140.8121190 -0.169490E-07 0.498E-04 0.10 20.9 T 9 -140.8121190 0.132778E-08 0.307E-04 0.10 34.0 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.039 sec * total energy : -138.7788970 Eh change -0.2057885E-04 Eh gradient norm : 0.0012621 Eh/α predicted -0.9148185E-05 ( -55.55%) displ. norm : 0.2155189 α lambda -0.1984390E-04 maximum displ.: 0.1299850 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -140.8125715 -0.140813E+03 0.298E-02 0.10 0.0 T 2 -140.8118058 0.765668E-03 0.853E-02 0.09 1.0 T 3 -140.8125377 -0.731854E-03 0.317E-02 0.10 1.0 T 4 -140.8124937 0.440213E-04 0.289E-02 0.10 1.0 T 5 -140.8125142 -0.205386E-04 0.228E-02 0.09 1.0 T 6 -140.8125866 -0.724376E-04 0.267E-03 0.10 3.9 T 7 -140.8125867 -0.100857E-06 0.194E-03 0.10 5.4 T 8 -140.8125871 -0.346221E-06 0.449E-04 0.10 23.2 T 9 -140.8125871 0.113470E-07 0.448E-04 0.10 23.3 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.038 sec * total energy : -138.7789205 Eh change -0.2345231E-04 Eh gradient norm : 0.0010219 Eh/α predicted -0.1012763E-04 ( -56.82%) displ. norm : 0.2621932 α lambda -0.2304809E-04 maximum displ.: 0.1588148 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -140.8133189 -0.140813E+03 0.338E-02 0.10 0.0 T 2 -140.8117893 0.152959E-02 0.116E-01 0.09 1.0 T 3 -140.8133354 -0.154609E-02 0.279E-02 0.10 1.0 T 4 -140.8130730 0.262424E-03 0.418E-02 0.10 1.0 T 5 -140.8133201 -0.247174E-03 0.154E-02 0.09 1.0 T 6 -140.8133467 -0.265398E-04 0.318E-03 0.10 3.3 T 7 -140.8133470 -0.342952E-06 0.177E-03 0.10 5.9 T 8 -140.8133472 -0.224549E-06 0.600E-04 0.10 17.4 T 9 -140.8133472 -0.127616E-08 0.336E-04 0.10 31.0 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.039 sec * total energy : -138.7789507 Eh change -0.3022754E-04 Eh gradient norm : 0.0010631 Eh/α predicted -0.1188037E-04 ( -60.70%) displ. norm : 0.3843172 α lambda -0.3352152E-04 maximum displ.: 0.2317714 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -140.8134098 -0.140813E+03 0.468E-02 0.10 0.0 T 2 -140.8105712 0.283863E-02 0.153E-01 0.08 1.0 T 3 -140.8134255 -0.285424E-02 0.454E-02 0.10 1.0 T 4 -140.8129668 0.458689E-03 0.559E-02 0.11 1.0 T 5 -140.8134193 -0.452501E-03 0.218E-02 0.09 1.0 T 6 -140.8134621 -0.428854E-04 0.574E-03 0.10 1.8 T 7 -140.8134629 -0.730219E-06 0.333E-03 0.10 3.1 T 8 -140.8134637 -0.848878E-06 0.122E-03 0.10 8.5 T 9 -140.8134638 -0.323295E-07 0.708E-04 0.10 14.7 T 10 -140.8134638 -0.270738E-07 0.232E-04 0.10 44.9 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.038 sec * total energy : -138.7789956 Eh change -0.4484844E-04 Eh gradient norm : 0.0010561 Eh/α predicted -0.1786275E-04 ( -60.17%) displ. norm : 0.5036725 α lambda -0.4164645E-04 maximum displ.: 0.3051251 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -140.8125301 -0.140813E+03 0.582E-02 0.10 0.0 T 2 -140.8086529 0.387711E-02 0.175E-01 0.08 1.0 T 3 -140.8125002 -0.384720E-02 0.653E-02 0.10 1.0 T 4 -140.8119688 0.531394E-03 0.644E-02 0.11 1.0 T 5 -140.8125348 -0.565997E-03 0.280E-02 0.09 1.0 T 6 -140.8126006 -0.658558E-04 0.969E-03 0.10 1.1 T 7 -140.8126055 -0.489863E-05 0.501E-03 0.10 2.1 T 8 -140.8126073 -0.174449E-05 0.189E-03 0.10 5.5 T 9 -140.8126074 -0.136987E-06 0.105E-03 0.10 9.9 T 10 -140.8126075 -0.669833E-07 0.270E-04 0.10 38.7 T 11 -140.8126075 -0.125567E-08 0.146E-04 0.10 71.2 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.038 sec * total energy : -138.7790440 Eh change -0.4841271E-04 Eh gradient norm : 0.0011711 Eh/α predicted -0.2317259E-04 ( -52.14%) displ. norm : 0.3680719 α lambda -0.2855422E-04 maximum displ.: 0.2273234 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -140.8129549 -0.140813E+03 0.395E-02 0.10 0.0 T 2 -140.8113680 0.158687E-02 0.110E-01 0.08 1.0 T 3 -140.8129340 -0.156599E-02 0.463E-02 0.10 1.0 T 4 -140.8127939 0.140140E-03 0.365E-02 0.10 1.0 T 5 -140.8129335 -0.139602E-03 0.211E-02 0.09 1.0 T 6 -140.8129845 -0.510003E-04 0.621E-03 0.10 1.7 T 7 -140.8129870 -0.254008E-05 0.293E-03 0.10 3.6 T 8 -140.8129876 -0.599907E-06 0.846E-04 0.10 12.3 T 9 -140.8129876 0.277194E-07 0.887E-04 0.09 11.8 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.037 sec * total energy : -138.7790774 Eh change -0.3341664E-04 Eh gradient norm : 0.0009990 Eh/α predicted -0.1513858E-04 ( -54.70%) displ. norm : 0.2637245 α lambda -0.2239218E-04 maximum displ.: 0.1659080 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -140.8132913 -0.140813E+03 0.275E-02 0.09 0.0 T 2 -140.8131143 0.176987E-03 0.379E-02 0.09 1.0 T 3 -140.8128831 0.231203E-03 0.654E-02 0.10 1.0 T 4 -140.8132434 -0.360313E-03 0.219E-02 0.10 1.0 T 5 -140.8132702 -0.267693E-04 0.143E-02 0.09 1.0 T 6 -140.8132956 -0.253930E-04 0.532E-03 0.09 2.0 T 7 -140.8132981 -0.251522E-05 0.169E-03 0.09 6.2 T 8 -140.8132982 -0.170014E-06 0.641E-04 0.09 16.3 T 9 -140.8132982 0.668240E-08 0.561E-04 0.09 18.6 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.039 sec * total energy : -138.7791064 Eh change -0.2896652E-04 Eh gradient norm : 0.0009202 Eh/α predicted -0.1154618E-04 ( -60.14%) displ. norm : 0.2788281 α lambda -0.2898961E-04 maximum displ.: 0.1751889 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -140.8133434 -0.140813E+03 0.307E-02 0.09 0.0 T 2 -140.8133251 0.182387E-04 0.239E-02 0.09 1.0 T 3 -140.8128947 0.430448E-03 0.616E-02 0.10 1.0 T 4 -140.8133039 -0.409191E-03 0.339E-02 0.09 1.0 T 5 -140.8133446 -0.407124E-04 0.812E-03 0.09 1.3 T 6 -140.8133414 0.324506E-05 0.660E-03 0.09 1.6 T 7 -140.8133465 -0.513421E-05 0.689E-04 0.09 15.1 T 8 -140.8133465 0.113778E-07 0.836E-04 0.09 12.5 T 9 -140.8133465 -0.266413E-07 0.226E-04 0.09 46.0 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.039 sec * total energy : -138.7791442 Eh change -0.3783809E-04 Eh gradient norm : 0.0008839 Eh/α predicted -0.1499693E-04 ( -60.37%) displ. norm : 0.3852535 α lambda -0.4031973E-04 maximum displ.: 0.2385266 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -140.8129387 -0.140813E+03 0.456E-02 0.09 0.0 T 2 -140.8129372 0.146909E-05 0.348E-02 0.09 1.0 T 3 -140.8129122 0.250486E-04 0.420E-02 0.09 1.0 T 4 -140.8124386 0.473647E-03 0.723E-02 0.10 1.0 T 5 -140.8129403 -0.501775E-03 0.927E-03 0.09 1.1 T 6 -140.8129379 0.243218E-05 0.704E-03 0.09 1.5 T 7 -140.8129430 -0.509785E-05 0.211E-03 0.09 4.9 T 8 -140.8129432 -0.193930E-06 0.168E-03 0.09 6.2 T 9 -140.8129436 -0.390444E-06 0.450E-04 0.09 23.2 T 10 -140.8129436 -0.520851E-08 0.204E-04 0.09 51.0 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.038 sec * total energy : -138.7791956 Eh change -0.5140560E-04 Eh gradient norm : 0.0011065 Eh/α predicted -0.2149216E-04 ( -58.19%) displ. norm : 0.4306796 α lambda -0.4215605E-04 maximum displ.: 0.2695803 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -140.8120736 -0.140812E+03 0.505E-02 0.09 0.0 T 2 -140.8119925 0.810829E-04 0.516E-02 0.09 1.0 T 3 -140.8111154 0.877143E-03 0.106E-01 0.08 1.0 T 4 -140.8112460 -0.130642E-03 0.850E-02 0.11 1.0 T 5 -140.8120724 -0.826410E-03 0.139E-02 0.09 1.0 T 6 -140.8120632 0.924494E-05 0.114E-02 0.09 1.0 T 7 -140.8120799 -0.167633E-04 0.111E-03 0.09 9.4 T 8 -140.8120797 0.269296E-06 0.163E-03 0.09 6.4 T 9 -140.8120799 -0.247046E-06 0.841E-04 0.09 12.4 T 10 -140.8120799 -0.317920E-07 0.556E-04 0.09 18.8 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.040 sec * total energy : -138.7792504 Eh change -0.5482154E-04 Eh gradient norm : 0.0014007 Eh/α predicted -0.2281705E-04 ( -58.38%) displ. norm : 0.4613967 α lambda -0.4803362E-04 maximum displ.: 0.2895244 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -140.8115117 -0.140812E+03 0.534E-02 0.09 0.0 T 2 -140.8113639 0.147834E-03 0.481E-02 0.08 1.0 T 3 -140.8094763 0.188755E-02 0.143E-01 0.12 1.0 T 4 -140.8114208 -0.194446E-02 0.452E-02 0.09 1.0 T 5 -140.8114802 -0.594319E-04 0.222E-02 0.09 1.0 T 6 -140.8115168 -0.365498E-04 0.549E-03 0.09 1.9 T 7 -140.8115190 -0.222923E-05 0.238E-03 0.09 4.4 T 8 -140.8115194 -0.339184E-06 0.171E-03 0.09 6.1 T 9 -140.8115197 -0.388333E-06 0.848E-04 0.09 12.3 T 10 -140.8115198 -0.624702E-07 0.202E-04 0.09 51.7 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.037 sec * total energy : -138.7793147 Eh change -0.6424473E-04 Eh gradient norm : 0.0014647 Eh/α predicted -0.2629250E-04 ( -59.07%) displ. norm : 0.5272553 α lambda -0.6103925E-04 maximum displ.: 0.3351894 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -140.8114223 -0.140811E+03 0.602E-02 0.09 0.0 T 2 -140.8107058 0.716493E-03 0.816E-02 0.08 1.0 T 3 -140.8098205 0.885371E-03 0.133E-01 0.11 1.0 T 4 -140.8108564 -0.103592E-02 0.703E-02 0.10 1.0 T 5 -140.8114269 -0.570489E-03 0.214E-02 0.09 1.0 T 6 -140.8114189 0.798523E-05 0.128E-02 0.09 1.0 T 7 -140.8114405 -0.216222E-04 0.151E-03 0.09 6.9 T 8 -140.8114401 0.372845E-06 0.182E-03 0.09 5.7 T 9 -140.8114405 -0.318396E-06 0.840E-04 0.09 12.4 T 10 -140.8114405 -0.521572E-07 0.555E-04 0.09 18.8 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.039 sec * total energy : -138.7793965 Eh change -0.8180791E-04 Eh gradient norm : 0.0015354 Eh/α predicted -0.3429331E-04 ( -58.08%) displ. norm : 0.6909558 α lambda -0.8388965E-04 maximum displ.: 0.4450566 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -140.8104755 -0.140810E+03 0.788E-02 0.09 0.0 T 2 -140.8070860 0.338959E-02 0.172E-01 0.07 1.0 T 3 -140.8096368 -0.255089E-02 0.115E-01 0.10 1.0 T 4 -140.8093407 0.296155E-03 0.989E-02 0.11 1.0 T 5 -140.8105000 -0.115931E-02 0.318E-02 0.09 1.0 T 6 -140.8104679 0.320557E-04 0.227E-02 0.09 1.0 T 7 -140.8105320 -0.640388E-04 0.507E-03 0.09 2.1 T 8 -140.8105317 0.310847E-06 0.416E-03 0.09 2.5 T 9 -140.8105337 -0.200633E-05 0.783E-04 0.09 13.3 T 10 -140.8105336 0.716254E-07 0.108E-03 0.09 9.7 T 11 -140.8105337 -0.109943E-06 0.280E-04 0.09 37.2 T 12 -140.8105337 -0.898748E-08 0.116E-04 0.09 89.7 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.039 sec * total energy : -138.7795057 Eh change -0.1091869E-03 Eh gradient norm : 0.0019164 Eh/α predicted -0.5084704E-04 ( -53.43%) displ. norm : 0.9130237 α lambda -0.1081198E-03 maximum displ.: 0.5935607 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -140.8094336 -0.140809E+03 0.104E-01 0.09 0.0 T 2 -140.8035964 0.583725E-02 0.224E-01 0.06 1.0 T 3 -140.8076220 -0.402559E-02 0.166E-01 0.11 1.0 T 4 -140.8080660 -0.444018E-03 0.114E-01 0.11 1.0 T 5 -140.8094834 -0.141740E-02 0.458E-02 0.08 1.0 T 6 -140.8093802 0.103250E-03 0.345E-02 0.09 1.0 T 7 -140.8095283 -0.148117E-03 0.849E-03 0.08 1.2 T 8 -140.8095285 -0.234705E-06 0.689E-03 0.08 1.5 T 9 -140.8095342 -0.567760E-05 0.875E-04 0.08 11.9 T 10 -140.8095341 0.130800E-06 0.127E-03 0.08 8.2 T 11 -140.8095342 -0.158860E-06 0.391E-04 0.08 26.6 T 12 -140.8095342 -0.115288E-07 0.192E-04 0.08 54.3 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.037 sec * total energy : -138.7796329 Eh change -0.1272638E-03 Eh gradient norm : 0.0025583 Eh/α predicted -0.7409266E-04 ( -41.78%) displ. norm : 0.4803377 α lambda -0.8611144E-04 maximum displ.: 0.3180935 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -140.8109076 -0.140811E+03 0.564E-02 0.09 0.0 T 2 -140.8051523 0.575529E-02 0.219E-01 0.06 1.0 T 3 -140.8109311 -0.577875E-02 0.543E-02 0.09 1.0 T 4 -140.8105732 0.357908E-03 0.569E-02 0.09 1.0 T 5 -140.8109271 -0.353909E-03 0.283E-02 0.08 1.0 T 6 -140.8109738 -0.467107E-04 0.107E-02 0.08 1.0 T 7 -140.8109878 -0.140443E-04 0.244E-03 0.08 4.3 T 8 -140.8109880 -0.195701E-06 0.164E-03 0.08 6.3 T 9 -140.8109883 -0.278203E-06 0.408E-04 0.08 25.5 T 10 -140.8109883 0.747889E-08 0.446E-04 0.08 23.4 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.038 sec * total energy : -138.7797043 Eh change -0.7132990E-04 Eh gradient norm : 0.0022332 Eh/α predicted -0.5299476E-04 ( -25.70%) displ. norm : 0.6083133 α lambda -0.9912648E-04 maximum displ.: 0.4127339 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -140.8106981 -0.140811E+03 0.708E-02 0.09 0.0 T 2 -140.8056848 0.501328E-02 0.209E-01 0.06 1.0 T 3 -140.8102053 -0.452050E-02 0.994E-02 0.09 1.0 T 4 -140.8103643 -0.158959E-03 0.641E-02 0.09 1.0 T 5 -140.8106026 -0.238307E-03 0.440E-02 0.08 1.0 T 6 -140.8107444 -0.141864E-03 0.160E-02 0.08 1.0 T 7 -140.8107748 -0.303979E-04 0.297E-03 0.08 3.5 T 8 -140.8107742 0.644391E-06 0.278E-03 0.08 3.7 T 9 -140.8107751 -0.913772E-06 0.814E-04 0.08 12.8 T 10 -140.8107751 -0.433651E-07 0.544E-04 0.08 19.2 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.038 sec * total energy : -138.7797882 Eh change -0.8395622E-04 Eh gradient norm : 0.0028236 Eh/α predicted -0.6791020E-04 ( -19.11%) displ. norm : 0.5224144 α lambda -0.1232796E-03 maximum displ.: 0.3607145 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -140.8143271 -0.140814E+03 0.683E-02 0.09 0.0 T 2 -140.8063107 0.801637E-02 0.260E-01 0.06 1.0 T 3 -140.8141836 -0.787289E-02 0.857E-02 0.09 1.0 T 4 -140.8141753 0.829248E-05 0.502E-02 0.09 1.0 T 5 -140.8139475 0.227795E-03 0.633E-02 0.07 1.0 T 6 -140.8144389 -0.491387E-03 0.535E-03 0.08 1.9 T 7 -140.8144409 -0.200982E-05 0.355E-03 0.08 2.9 T 8 -140.8144415 -0.542835E-06 0.188E-03 0.08 5.6 T 9 -140.8144417 -0.254979E-06 0.123E-03 0.08 8.5 T 10 -140.8144419 -0.126555E-06 0.418E-04 0.08 24.9 T 11 -140.8144419 -0.870767E-08 0.268E-04 0.08 39.0 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.038 sec * total energy : -138.7798834 Eh change -0.9514950E-04 Eh gradient norm : 0.0024178 Eh/α predicted -0.7846883E-04 ( -17.53%) displ. norm : 0.7128927 α lambda -0.1425581E-03 maximum displ.: 0.4983399 α in ANC's #1, #3, #2, ... * RMSD in coord.: 0.8486279 α energy gain -0.1149936E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9777226579571866E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010119 0.010283 0.010368 0.010561 0.010654 0.010781 0.011050 0.011112 0.011296 0.011489 0.011716 Highest eigenvalues 2.131377 2.152067 2.234237 2.240419 2.256354 2.410871 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -140.8113161 -0.140811E+03 0.881E-02 0.08 0.0 T 2 -140.8112128 0.103260E-03 0.955E-02 0.08 1.0 T 3 -140.8112678 -0.549840E-04 0.687E-02 0.08 1.0 T 4 -140.8110893 0.178541E-03 0.883E-02 0.09 1.0 T 5 -140.8101217 0.967544E-03 0.957E-02 0.06 1.0 T 6 -140.8113399 -0.121817E-02 0.689E-03 0.08 1.5 T 7 -140.8113411 -0.117237E-05 0.476E-03 0.08 2.2 T 8 -140.8113428 -0.173752E-05 0.195E-03 0.08 5.3 T 9 -140.8113430 -0.213273E-06 0.145E-03 0.08 7.2 T 10 -140.8113432 -0.190105E-06 0.642E-04 0.08 16.2 T 11 -140.8113432 -0.525037E-08 0.414E-04 0.08 25.2 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.039 sec * total energy : -138.7800012 Eh change -0.1177856E-03 Eh gradient norm : 0.0034948 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0483107 α lambda -0.5187089E-04 maximum displ.: 0.0187264 α in ANC's #10, #9, #11, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -140.8128996 -0.140813E+03 0.140E-02 0.08 0.0 T 2 -140.8127570 0.142594E-03 0.394E-02 0.08 1.0 T 3 -140.8128766 -0.119609E-03 0.181E-02 0.07 1.0 T 4 -140.8129006 -0.240008E-04 0.132E-02 0.08 1.0 T 5 -140.8128934 0.722695E-05 0.950E-03 0.08 1.1 T 6 -140.8129026 -0.925062E-05 0.185E-03 0.08 5.6 T 7 -140.8129027 -0.906980E-07 0.948E-04 0.08 11.0 T 8 -140.8129027 -0.196310E-07 0.843E-04 0.08 12.4 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.038 sec * total energy : -138.7800421 Eh change -0.4089100E-04 Eh gradient norm : 0.0013388 Eh/α predicted -0.2612035E-04 ( -36.12%) displ. norm : 0.2179769 α lambda -0.9336210E-04 maximum displ.: 0.0862384 α in ANC's #10, #9, #11, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -140.8159585 -0.140816E+03 0.539E-02 0.07 0.0 T 2 -140.8144238 0.153478E-02 0.134E-01 0.10 1.0 T 3 -140.8149568 -0.533007E-03 0.100E-01 0.06 1.0 T 4 -140.8156828 -0.726033E-03 0.640E-02 0.09 1.0 T 5 -140.8155022 0.180605E-03 0.545E-02 0.09 1.0 T 6 -140.8159971 -0.494878E-03 0.570E-03 0.08 1.8 T 7 -140.8160004 -0.327326E-05 0.287E-03 0.08 3.6 T 8 -140.8160003 0.713380E-07 0.234E-03 0.08 4.5 T 9 -140.8160007 -0.466291E-06 0.594E-04 0.08 17.6 T 10 -140.8160007 0.223664E-07 0.570E-04 0.08 18.3 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.038 sec * total energy : -138.7800827 Eh change -0.4061902E-04 Eh gradient norm : 0.0056102 Eh/α predicted -0.4766962E-04 ( 17.36%) displ. norm : 0.0991879 α lambda -0.8455251E-04 maximum displ.: 0.0420961 α in ANC's #9, #1, #11, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -140.8151073 -0.140815E+03 0.375E-02 0.07 0.0 T 2 -140.8137555 0.135174E-02 0.101E-01 0.10 1.0 T 3 -140.8148431 -0.108761E-02 0.713E-02 0.07 1.0 T 4 -140.8149630 -0.119901E-03 0.378E-02 0.07 1.0 T 5 -140.8151177 -0.154634E-03 0.150E-02 0.08 1.0 T 6 -140.8151367 -0.189961E-04 0.475E-03 0.08 2.2 T 7 -140.8151383 -0.165629E-05 0.241E-03 0.07 4.3 T 8 -140.8151389 -0.548066E-06 0.114E-03 0.08 9.1 T 9 -140.8151389 -0.413120E-07 0.767E-04 0.08 13.6 T 10 -140.8151390 -0.633693E-07 0.329E-04 0.08 31.7 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.039 sec * total energy : -138.7801212 Eh change -0.3854196E-04 Eh gradient norm : 0.0042369 Eh/α predicted -0.4269296E-04 ( 10.77%) displ. norm : 0.0331858 α lambda -0.4103958E-04 maximum displ.: 0.0156077 α in ANC's #1, #9, #5, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -140.8139530 -0.140814E+03 0.112E-02 0.08 0.0 T 2 -140.8139269 0.260795E-04 0.154E-02 0.07 1.0 T 3 -140.8138405 0.864590E-04 0.321E-02 0.08 1.0 T 4 -140.8139487 -0.108216E-03 0.855E-03 0.08 1.2 T 5 -140.8139519 -0.325675E-05 0.565E-03 0.07 1.8 T 6 -140.8139543 -0.235520E-05 0.128E-03 0.08 8.1 T 7 -140.8139543 -0.700084E-09 0.110E-03 0.08 9.4 T 8 -140.8139544 -0.940499E-07 0.415E-04 0.08 25.1 T 9 -140.8139544 -0.497758E-08 0.259E-04 0.08 40.2 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.038 sec * total energy : -138.7801514 Eh change -0.3018043E-04 Eh gradient norm : 0.0017078 Eh/α predicted -0.2054397E-04 ( -31.93%) displ. norm : 0.1316957 α lambda -0.3404772E-04 maximum displ.: 0.0662582 α in ANC's #1, #9, #11, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -140.8119825 -0.140812E+03 0.278E-02 0.08 0.0 T 2 -140.8119495 0.329850E-04 0.269E-02 0.07 1.0 T 3 -140.8117065 0.243067E-03 0.484E-02 0.08 1.0 T 4 -140.8118703 -0.163872E-03 0.425E-02 0.07 1.0 T 5 -140.8119745 -0.104160E-03 0.136E-02 0.08 1.0 T 6 -140.8119832 -0.874219E-05 0.551E-03 0.08 1.9 T 7 -140.8119866 -0.336608E-05 0.161E-03 0.07 6.5 T 8 -140.8119867 -0.752074E-07 0.137E-03 0.07 7.6 T 9 -140.8119869 -0.240309E-06 0.512E-04 0.07 20.4 T 10 -140.8119870 -0.285114E-07 0.204E-04 0.07 51.2 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.038 sec * total energy : -138.7801779 Eh change -0.2647400E-04 Eh gradient norm : 0.0025067 Eh/α predicted -0.1715541E-04 ( -35.20%) displ. norm : 0.0711283 α lambda -0.1777592E-04 maximum displ.: 0.0377297 α in ANC's #1, #9, #11, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -140.8121444 -0.140812E+03 0.140E-02 0.07 0.0 T 2 -140.8121428 0.166116E-05 0.129E-02 0.07 1.0 T 3 -140.8121242 0.185488E-04 0.155E-02 0.08 1.0 T 4 -140.8119826 0.141630E-03 0.406E-02 0.07 1.0 T 5 -140.8121430 -0.160397E-03 0.447E-03 0.07 2.3 T 6 -140.8121434 -0.364305E-06 0.320E-03 0.07 3.3 T 7 -140.8121449 -0.153853E-05 0.665E-04 0.07 15.7 T 8 -140.8121449 -0.442657E-08 0.385E-04 0.07 27.1 T 9 -140.8121449 -0.761426E-08 0.266E-04 0.07 39.2 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.038 sec * total energy : -138.7801934 Eh change -0.1552744E-04 Eh gradient norm : 0.0022088 Eh/α predicted -0.8933620E-05 ( -42.47%) displ. norm : 0.1838025 α lambda -0.4746732E-04 maximum displ.: 0.0981996 α in ANC's #1, #9, #5, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -140.8131327 -0.140813E+03 0.330E-02 0.07 0.0 T 2 -140.8130743 0.583887E-04 0.291E-02 0.07 1.0 T 3 -140.8119728 0.110147E-02 0.976E-02 0.10 1.0 T 4 -140.8130974 -0.112461E-02 0.307E-02 0.08 1.0 T 5 -140.8131178 -0.203473E-04 0.118E-02 0.07 1.0 T 6 -140.8131332 -0.154663E-04 0.451E-03 0.07 2.3 T 7 -140.8131351 -0.183089E-05 0.201E-03 0.07 5.2 T 8 -140.8131354 -0.379629E-06 0.592E-04 0.07 17.6 T 9 -140.8131354 0.969843E-08 0.566E-04 0.07 18.4 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.037 sec * total energy : -138.7802309 Eh change -0.3747216E-04 Eh gradient norm : 0.0008524 Eh/α predicted -0.2453567E-04 ( -34.52%) displ. norm : 0.3443383 α lambda -0.4121396E-04 maximum displ.: 0.1920862 α in ANC's #1, #5, #9, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -140.8138255 -0.140814E+03 0.582E-02 0.07 0.0 T 2 -140.8131734 0.652102E-03 0.770E-02 0.06 1.0 T 3 -140.8119628 0.121055E-02 0.136E-01 0.10 1.0 T 4 -140.8133018 -0.133897E-02 0.684E-02 0.09 1.0 T 5 -140.8137748 -0.472948E-03 0.241E-02 0.07 1.0 T 6 -140.8138266 -0.518471E-04 0.113E-02 0.07 1.0 T 7 -140.8138367 -0.100594E-04 0.647E-03 0.07 1.6 T 8 -140.8138413 -0.462118E-05 0.173E-03 0.07 6.0 T 9 -140.8138414 -0.111419E-06 0.108E-03 0.07 9.7 T 10 -140.8138414 0.104729E-07 0.108E-03 0.07 9.7 T 11 -140.8138415 -0.145261E-06 0.266E-04 0.07 39.1 T 12 -140.8138415 -0.290947E-08 0.738E-05 0.07 141.2 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.039 sec * total energy : -138.7802741 Eh change -0.4327603E-04 Eh gradient norm : 0.0016437 Eh/α predicted -0.2169615E-04 ( -49.87%) displ. norm : 0.2240847 α lambda -0.2566185E-04 maximum displ.: 0.1340482 α in ANC's #1, #5, #9, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -140.8139950 -0.140814E+03 0.346E-02 0.07 0.0 T 2 -140.8134222 0.572757E-03 0.711E-02 0.06 1.0 T 3 -140.8137836 -0.361338E-03 0.525E-02 0.08 1.0 T 4 -140.8136950 0.885777E-04 0.476E-02 0.08 1.0 T 5 -140.8139940 -0.299047E-03 0.102E-02 0.07 1.0 T 6 -140.8140024 -0.836456E-05 0.424E-03 0.07 2.5 T 7 -140.8140035 -0.113852E-05 0.270E-03 0.07 3.9 T 8 -140.8140042 -0.681069E-06 0.966E-04 0.07 10.8 T 9 -140.8140043 -0.523528E-07 0.575E-04 0.07 18.1 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.038 sec * total energy : -138.7803081 Eh change -0.3396380E-04 Eh gradient norm : 0.0013086 Eh/α predicted -0.1311917E-04 ( -61.37%) displ. norm : 0.2631932 α lambda -0.3988385E-04 maximum displ.: 0.1608011 α in ANC's #1, #5, #3, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -140.8142509 -0.140814E+03 0.371E-02 0.07 0.0 T 2 -140.8140128 0.238070E-03 0.460E-02 0.06 1.0 T 3 -140.8131764 0.836381E-03 0.952E-02 0.09 1.0 T 4 -140.8142016 -0.102516E-02 0.353E-02 0.07 1.0 T 5 -140.8142167 -0.150762E-04 0.239E-02 0.07 1.0 T 6 -140.8142562 -0.395496E-04 0.800E-03 0.07 1.3 T 7 -140.8142593 -0.307310E-05 0.454E-03 0.07 2.3 T 8 -140.8142618 -0.245337E-05 0.141E-03 0.07 7.4 T 9 -140.8142619 -0.152391E-06 0.684E-04 0.07 15.2 T 10 -140.8142619 -0.144171E-07 0.509E-04 0.07 20.5 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.039 sec * total energy : -138.7803584 Eh change -0.5028605E-04 Eh gradient norm : 0.0010943 Eh/α predicted -0.2055752E-04 ( -59.12%) displ. norm : 0.3949694 α lambda -0.5656352E-04 maximum displ.: 0.2441631 α in ANC's #1, #5, #3, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -140.8133388 -0.140813E+03 0.549E-02 0.07 0.0 T 2 -140.8129733 0.365483E-03 0.636E-02 0.06 1.0 T 3 -140.8112444 0.172894E-02 0.140E-01 0.10 1.0 T 4 -140.8132097 -0.196530E-02 0.528E-02 0.07 1.0 T 5 -140.8132480 -0.382612E-04 0.278E-02 0.06 1.0 T 6 -140.8133439 -0.959613E-04 0.919E-03 0.07 1.1 T 7 -140.8133492 -0.528931E-05 0.521E-03 0.07 2.0 T 8 -140.8133517 -0.245540E-05 0.275E-03 0.07 3.8 T 9 -140.8133526 -0.973404E-06 0.101E-03 0.07 10.3 T 10 -140.8133527 -0.448017E-07 0.762E-04 0.07 13.7 T 11 -140.8133527 -0.499469E-07 0.344E-04 0.07 30.3 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.038 sec * total energy : -138.7804262 Eh change -0.6779402E-04 Eh gradient norm : 0.0021595 Eh/α predicted -0.3024326E-04 ( -55.39%) displ. norm : 0.2810625 α lambda -0.5347799E-04 maximum displ.: 0.1755899 α in ANC's #1, #5, #3, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -140.8130750 -0.140813E+03 0.379E-02 0.07 0.0 T 2 -140.8127899 0.285066E-03 0.866E-02 0.08 1.0 T 3 -140.8128366 -0.466709E-04 0.508E-02 0.06 1.0 T 4 -140.8122067 0.629881E-03 0.762E-02 0.08 1.0 T 5 -140.8130498 -0.843124E-03 0.243E-02 0.06 1.0 T 6 -140.8130839 -0.340960E-04 0.671E-03 0.07 1.6 T 7 -140.8130881 -0.421686E-05 0.244E-03 0.07 4.3 T 8 -140.8130885 -0.359271E-06 0.119E-03 0.07 8.8 T 9 -140.8130885 -0.122913E-07 0.665E-04 0.07 15.7 T 10 -140.8130885 0.423324E-08 0.661E-04 0.07 15.8 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.038 sec * total energy : -138.7804733 Eh change -0.4715968E-04 Eh gradient norm : 0.0022840 Eh/α predicted -0.2885492E-04 ( -38.81%) displ. norm : 0.3520875 α lambda -0.7095501E-04 maximum displ.: 0.2207977 α in ANC's #1, #5, #2, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -140.8131522 -0.140813E+03 0.442E-02 0.06 0.0 T 2 -140.8126469 0.505345E-03 0.103E-01 0.08 1.0 T 3 -140.8127818 -0.134975E-03 0.624E-02 0.06 1.0 T 4 -140.8118380 0.943835E-03 0.916E-02 0.09 1.0 T 5 -140.8131562 -0.131815E-02 0.168E-02 0.06 1.0 T 6 -140.8131654 -0.922644E-05 0.767E-03 0.07 1.4 T 7 -140.8131690 -0.364405E-05 0.326E-03 0.07 3.2 T 8 -140.8131697 -0.653664E-06 0.158E-03 0.07 6.6 T 9 -140.8131697 -0.152731E-07 0.123E-03 0.07 8.5 T 10 -140.8131698 -0.141603E-06 0.560E-04 0.07 18.6 T 11 -140.8131699 -0.311807E-07 0.188E-04 0.07 55.6 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.038 sec * total energy : -138.7805386 Eh change -0.6523603E-04 Eh gradient norm : 0.0022680 Eh/α predicted -0.3987818E-04 ( -38.87%) displ. norm : 0.4874848 α lambda -0.1060245E-03 maximum displ.: 0.3082137 α in ANC's #1, #5, #2, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -140.8127308 -0.140813E+03 0.621E-02 0.06 0.0 T 2 -140.8104012 0.232965E-02 0.189E-01 0.10 1.0 T 3 -140.8123251 -0.192395E-02 0.679E-02 0.05 1.0 T 4 -140.8106600 0.166514E-02 0.117E-01 0.08 1.0 T 5 -140.8127603 -0.210034E-02 0.187E-02 0.06 1.0 T 6 -140.8127753 -0.149122E-04 0.126E-02 0.07 1.0 T 7 -140.8127848 -0.951748E-05 0.545E-03 0.06 1.9 T 8 -140.8127872 -0.242643E-05 0.189E-03 0.06 5.5 T 9 -140.8127875 -0.286910E-06 0.711E-04 0.06 14.7 T 10 -140.8127875 -0.443060E-08 0.371E-04 0.06 28.1 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.038 sec * total energy : -138.7806372 Eh change -0.9865441E-04 Eh gradient norm : 0.0023739 Eh/α predicted -0.6561564E-04 ( -33.49%) displ. norm : 0.5910444 α lambda -0.1402974E-03 maximum displ.: 0.3775885 α in ANC's #1, #5, #2, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -140.8121882 -0.140812E+03 0.791E-02 0.06 0.0 T 2 -140.8067968 0.539136E-02 0.281E-01 0.12 1.0 T 3 -140.8120151 -0.521829E-02 0.604E-02 0.05 1.0 T 4 -140.8096768 0.233835E-02 0.134E-01 0.08 1.0 T 5 -140.8122112 -0.253438E-02 0.366E-02 0.06 1.0 T 6 -140.8123119 -0.100738E-03 0.173E-02 0.06 1.0 T 7 -140.8123242 -0.123384E-04 0.827E-03 0.06 1.3 T 8 -140.8123297 -0.551402E-05 0.318E-03 0.06 3.3 T 9 -140.8123310 -0.125628E-05 0.146E-03 0.06 7.1 T 10 -140.8123312 -0.244632E-06 0.812E-04 0.06 12.8 T 11 -140.8123313 -0.357982E-07 0.325E-04 0.06 32.1 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.038 sec * total energy : -138.7807648 Eh change -0.1275327E-03 Eh gradient norm : 0.0026757 Eh/α predicted -0.9465506E-04 ( -25.78%) displ. norm : 0.6167502 α lambda -0.1563165E-03 maximum displ.: 0.3999020 α in ANC's #1, #5, #6, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -140.8119326 -0.140812E+03 0.848E-02 0.05 0.0 T 2 -140.8048496 0.708297E-02 0.307E-01 0.13 1.0 T 3 -140.8119243 -0.707463E-02 0.565E-02 0.05 1.0 T 4 -140.8096218 0.230249E-02 0.137E-01 0.06 1.0 T 5 -140.8115935 -0.197175E-02 0.681E-02 0.05 1.0 T 6 -140.8121203 -0.526724E-03 0.166E-02 0.06 1.0 T 7 -140.8121194 0.844582E-06 0.111E-02 0.06 1.0 T 8 -140.8121284 -0.903586E-05 0.520E-03 0.06 2.0 T 9 -140.8121323 -0.389542E-05 0.209E-03 0.06 5.0 T 10 -140.8121329 -0.546339E-06 0.514E-04 0.06 20.3 T 11 -140.8121329 0.223554E-08 0.514E-04 0.06 20.3 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.038 sec * total energy : -138.7809027 Eh change -0.1379285E-03 Eh gradient norm : 0.0024962 Eh/α predicted -0.1078930E-03 ( -21.78%) displ. norm : 0.5883902 α lambda -0.1509089E-03 maximum displ.: 0.3868583 α in ANC's #1, #5, #6, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -140.8122925 -0.140812E+03 0.870E-02 0.05 0.0 T 2 -140.8037945 0.849798E-02 0.336E-01 0.13 1.0 T 3 -140.8124029 -0.860836E-02 0.515E-02 0.05 1.0 T 4 -140.8100846 0.231827E-02 0.136E-01 0.05 1.0 T 5 -140.8113593 -0.127463E-02 0.998E-02 0.04 1.0 T 6 -140.8125016 -0.114238E-02 0.257E-02 0.06 1.0 T 7 -140.8125491 -0.474504E-04 0.858E-03 0.06 1.2 T 8 -140.8125465 0.260713E-05 0.689E-03 0.06 1.5 T 9 -140.8125530 -0.654422E-05 0.143E-03 0.05 7.3 T 10 -140.8125532 -0.193715E-06 0.791E-04 0.06 13.2 T 11 -140.8125533 -0.361614E-07 0.760E-04 0.06 13.7 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.039 sec * total energy : -138.7810320 Eh change -0.1293154E-03 Eh gradient norm : 0.0023252 Eh/α predicted -0.1015788E-03 ( -21.45%) displ. norm : 0.5733828 α lambda -0.1361152E-03 maximum displ.: 0.3807520 α in ANC's #1, #5, #6, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -140.8120975 -0.140812E+03 0.849E-02 0.05 0.0 T 2 -140.8039855 0.811205E-02 0.313E-01 0.13 1.0 T 3 -140.8121407 -0.815523E-02 0.567E-02 0.05 1.0 T 4 -140.8101352 0.200551E-02 0.131E-01 0.05 1.0 T 5 -140.8106500 -0.514791E-03 0.113E-01 0.04 1.0 T 6 -140.8122807 -0.163069E-02 0.250E-02 0.06 1.0 T 7 -140.8123311 -0.503985E-04 0.933E-03 0.05 1.1 T 8 -140.8123269 0.411555E-05 0.784E-03 0.05 1.3 T 9 -140.8123355 -0.859563E-05 0.177E-03 0.05 5.9 T 10 -140.8123356 -0.890213E-07 0.156E-03 0.05 6.7 T 11 -140.8123358 -0.215613E-06 0.447E-04 0.05 23.3 T 12 -140.8123358 -0.603487E-08 0.201E-04 0.05 51.9 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.038 sec * total energy : -138.7811481 Eh change -0.1160874E-03 Eh gradient norm : 0.0021520 Eh/α predicted -0.9043718E-04 ( -22.10%) displ. norm : 0.5604720 α lambda -0.1294279E-03 maximum displ.: 0.3767625 α in ANC's #1, #5, #6, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -140.8130874 -0.140813E+03 0.884E-02 0.04 0.0 T 2 -140.8045574 0.852994E-02 0.338E-01 0.12 1.0 T 3 -140.8131098 -0.855239E-02 0.582E-02 0.05 1.0 T 4 -140.8111249 0.198494E-02 0.128E-01 0.05 1.0 T 5 -140.8117272 -0.602287E-03 0.116E-01 0.04 1.0 T 6 -140.8132438 -0.151664E-02 0.308E-02 0.05 1.0 T 7 -140.8133470 -0.103137E-03 0.125E-02 0.05 1.0 T 8 -140.8133372 0.976183E-05 0.114E-02 0.05 1.0 T 9 -140.8133538 -0.165610E-04 0.127E-03 0.05 8.2 T 10 -140.8133538 -0.862929E-07 0.985E-04 0.05 10.6 T 11 -140.8133538 0.237276E-07 0.889E-04 0.05 11.7 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.038 sec * total energy : -138.7812523 Eh change -0.1042273E-03 Eh gradient norm : 0.0015507 Eh/α predicted -0.8504301E-04 ( -18.41%) displ. norm : 0.8731761 α lambda -0.1123219E-03 maximum displ.: 0.5815215 α in ANC's #1, #5, #6, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -140.8081761 -0.140808E+03 0.131E-01 0.04 0.0 T 2 -140.7960027 0.121734E-01 0.393E-01 0.15 1.0 T 3 -140.8079573 -0.119546E-01 0.104E-01 0.04 1.0 T 4 -140.8049261 0.303121E-02 0.174E-01 0.04 1.0 T 5 -140.8042515 0.674545E-03 0.177E-01 0.04 1.0 T 6 -140.8082064 -0.395487E-02 0.646E-02 0.05 1.0 T 7 -140.8086642 -0.457774E-03 0.300E-02 0.05 1.0 T 8 -140.8086442 0.199674E-04 0.238E-02 0.05 1.0 T 9 -140.8087185 -0.742611E-04 0.351E-03 0.04 3.0 T 10 -140.8087164 0.210664E-05 0.545E-03 0.04 1.9 T 11 -140.8087190 -0.260849E-05 0.160E-03 0.04 6.5 T 12 -140.8087192 -0.219675E-06 0.422E-04 0.04 24.7 T 13 -140.8087192 -0.345582E-08 0.288E-04 0.04 36.2 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.038 sec * total energy : -138.7813329 Eh change -0.8061288E-04 Eh gradient norm : 0.0064917 Eh/α predicted -0.7519681E-04 ( -6.72%) displ. norm : 0.3070835 α lambda -0.1585325E-03 maximum displ.: 0.2016771 α in ANC's #1, #6, #5, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -140.8142611 -0.140814E+03 0.502E-02 0.04 0.0 T 2 -140.8139934 0.267689E-03 0.585E-02 0.04 1.0 T 3 -140.8134887 0.504743E-03 0.745E-02 0.05 1.0 T 4 -140.8124780 0.101068E-02 0.143E-01 0.03 1.0 T 5 -140.8140170 -0.153898E-02 0.475E-02 0.04 1.0 T 6 -140.8142866 -0.269566E-03 0.699E-03 0.04 1.5 T 7 -140.8142839 0.264231E-05 0.624E-03 0.04 1.7 T 8 -140.8142894 -0.546618E-05 0.135E-03 0.04 7.7 T 9 -140.8142895 -0.105548E-06 0.122E-03 0.04 8.6 T 10 -140.8142896 -0.621568E-07 0.442E-04 0.04 23.6 T 11 -140.8142896 0.950649E-09 0.314E-04 0.04 33.2 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.038 sec * total energy : -138.7814136 Eh change -0.8066135E-04 Eh gradient norm : 0.0049874 Eh/α predicted -0.8674139E-04 ( 7.54%) displ. norm : 0.2000763 α lambda -0.5202056E-04 maximum displ.: 0.1282679 α in ANC's #1, #5, #6, ... ........................................................................ .............................. CYCLE 89 .............................. ........................................................................ 1 -140.8148159 -0.140815E+03 0.487E-02 0.04 0.0 T 2 -140.8113454 0.347057E-02 0.250E-01 0.08 1.0 T 3 -140.8145224 -0.317707E-02 0.568E-02 0.04 1.0 T 4 -140.8146865 -0.164054E-03 0.454E-02 0.05 1.0 T 5 -140.8148100 -0.123531E-03 0.315E-02 0.04 1.0 T 6 -140.8148993 -0.892685E-04 0.170E-02 0.04 1.0 T 7 -140.8149140 -0.146782E-04 0.838E-03 0.04 1.2 T 8 -140.8149200 -0.607627E-05 0.219E-03 0.04 4.8 T 9 -140.8149202 -0.192668E-06 0.151E-03 0.04 6.9 T 10 -140.8149204 -0.132289E-06 0.448E-04 0.04 23.3 T 11 -140.8149204 -0.105215E-07 0.287E-04 0.04 36.3 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.038 sec * total energy : -138.7814509 Eh change -0.3731562E-04 Eh gradient norm : 0.0023554 Eh/α predicted -0.2705492E-04 ( -27.50%) displ. norm : 0.2671134 α lambda -0.7483040E-04 maximum displ.: 0.1533983 α in ANC's #1, #6, #5, ... ........................................................................ .............................. CYCLE 90 .............................. ........................................................................ 1 -140.8156387 -0.140816E+03 0.442E-02 0.04 0.0 T 2 -140.8153466 0.292190E-03 0.807E-02 0.05 1.0 T 3 -140.8153246 0.219689E-04 0.646E-02 0.03 1.0 T 4 -140.8148623 0.462253E-03 0.756E-02 0.05 1.0 T 5 -140.8153518 -0.489514E-03 0.507E-02 0.03 1.0 T 6 -140.8156347 -0.282809E-03 0.149E-02 0.04 1.0 T 7 -140.8156705 -0.358700E-04 0.427E-03 0.04 2.4 T 8 -140.8156711 -0.576220E-06 0.270E-03 0.04 3.9 T 9 -140.8156716 -0.521583E-06 0.122E-03 0.04 8.6 T 10 -140.8156717 -0.570251E-07 0.920E-04 0.04 11.3 T 11 -140.8156717 -0.573906E-07 0.191E-04 0.04 54.7 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.038 sec * total energy : -138.7815076 Eh change -0.5670993E-04 Eh gradient norm : 0.0024346 Eh/α predicted -0.4008599E-04 ( -29.31%) displ. norm : 0.3099683 α lambda -0.6273766E-04 maximum displ.: 0.1740887 α in ANC's #1, #6, #5, ... ........................................................................ .............................. CYCLE 91 .............................. ........................................................................ 1 -140.8150539 -0.140815E+03 0.543E-02 0.04 0.0 T 2 -140.8148574 0.196572E-03 0.616E-02 0.04 1.0 T 3 -140.8148832 -0.257946E-04 0.663E-02 0.03 1.0 T 4 -140.8139666 0.916596E-03 0.995E-02 0.05 1.0 T 5 -140.8143495 -0.382916E-03 0.734E-02 0.03 1.0 T 6 -140.8150631 -0.713600E-03 0.161E-02 0.04 1.0 T 7 -140.8150915 -0.283872E-04 0.577E-03 0.04 1.8 T 8 -140.8150945 -0.301364E-05 0.212E-03 0.04 4.9 T 9 -140.8150949 -0.438660E-06 0.124E-03 0.04 8.4 T 10 -140.8150950 -0.340929E-07 0.721E-04 0.04 14.5 T 11 -140.8150950 -0.592233E-07 0.235E-04 0.04 44.4 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.038 sec * total energy : -138.7815493 Eh change -0.4163754E-04 Eh gradient norm : 0.0015551 Eh/α predicted -0.3438795E-04 ( -17.41%) displ. norm : 0.2468578 α lambda -0.2919864E-04 maximum displ.: 0.1177336 α in ANC's #1, #6, #13, ... ........................................................................ .............................. CYCLE 92 .............................. ........................................................................ 1 -140.8168389 -0.140817E+03 0.469E-02 0.03 0.0 T 2 -140.8164986 0.340223E-03 0.775E-02 0.04 1.0 T 3 -140.8163829 0.115791E-03 0.782E-02 0.03 1.0 T 4 -140.8161277 0.255152E-03 0.724E-02 0.04 1.0 T 5 -140.8162095 -0.818148E-04 0.708E-02 0.03 1.0 T 6 -140.8168351 -0.625576E-03 0.152E-02 0.04 1.0 T 7 -140.8168696 -0.345395E-04 0.714E-03 0.04 1.5 T 8 -140.8168729 -0.331067E-05 0.237E-03 0.04 4.4 T 9 -140.8168730 -0.828603E-07 0.184E-03 0.04 5.7 T 10 -140.8168734 -0.331816E-06 0.536E-04 0.04 19.4 T 11 -140.8168734 -0.112356E-07 0.237E-04 0.04 43.9 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.038 sec * total energy : -138.7815762 Eh change -0.2697391E-04 Eh gradient norm : 0.0017322 Eh/α predicted -0.1499562E-04 ( -44.41%) displ. norm : 0.3248713 α lambda -0.3717793E-04 maximum displ.: 0.2004349 α in ANC's #1, #6, #4, ... * RMSD in coord.: 0.8105068 α energy gain -0.1692864E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0005231236760745E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010105 0.010308 0.010442 0.010503 0.010676 0.010921 0.011117 0.011267 0.011415 0.011696 0.011814 Highest eigenvalues 2.133829 2.148946 2.234288 2.243326 2.255157 2.424042 ........................................................................ .............................. CYCLE 93 .............................. ........................................................................ 1 -140.8145984 -0.140815E+03 0.644E-02 0.03 0.0 T 2 -140.8061095 0.848887E-02 0.310E-01 0.10 1.0 T 3 -140.8146138 -0.850429E-02 0.499E-02 0.04 1.0 T 4 -140.8145217 0.921381E-04 0.568E-02 0.03 1.0 T 5 -140.8130695 0.145214E-02 0.113E-01 0.03 1.0 T 6 -140.8147119 -0.164237E-02 0.289E-02 0.04 1.0 T 7 -140.8148168 -0.104867E-03 0.156E-02 0.04 1.0 T 8 -140.8148364 -0.196160E-04 0.453E-03 0.03 2.3 T 9 -140.8148388 -0.241538E-05 0.107E-03 0.03 9.7 T 10 -140.8148389 -0.100174E-06 0.376E-04 0.03 27.7 T 11 -140.8148389 -0.456296E-08 0.337E-04 0.03 30.9 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.038 sec * total energy : -138.7816088 Eh change -0.3256893E-04 Eh gradient norm : 0.0023989 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0353617 α lambda -0.5594035E-05 maximum displ.: 0.0146578 α in ANC's #17, #27, #9, ... ........................................................................ .............................. CYCLE 94 .............................. ........................................................................ 1 -140.8154730 -0.140815E+03 0.114E-02 0.03 0.0 T 2 -140.8152758 0.197209E-03 0.393E-02 0.04 1.0 T 3 -140.8154151 -0.139310E-03 0.284E-02 0.03 1.0 T 4 -140.8154714 -0.562403E-04 0.698E-03 0.03 1.5 T 5 -140.8154691 0.223967E-05 0.735E-03 0.03 1.4 T 6 -140.8154760 -0.686432E-05 0.270E-03 0.03 3.9 T 7 -140.8154768 -0.861861E-06 0.991E-04 0.03 10.5 T 8 -140.8154769 -0.537085E-07 0.368E-04 0.03 28.4 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.038 sec * total energy : -138.7816317 Eh change -0.2294231E-04 Eh gradient norm : 0.0012166 Eh/α predicted -0.1429504E-04 ( -37.69%) displ. norm : 0.1710493 α lambda -0.5752855E-04 maximum displ.: 0.0641980 α in ANC's #27, #17, #9, ... ........................................................................ .............................. CYCLE 95 .............................. ........................................................................ 1 -140.8163061 -0.140816E+03 0.472E-02 0.03 0.0 T 2 -140.8081939 0.811223E-02 0.258E-01 0.10 1.0 T 3 -140.8163356 -0.814173E-02 0.403E-02 0.04 1.0 T 4 -140.8164123 -0.767197E-04 0.266E-02 0.03 1.0 T 5 -140.8164786 -0.662585E-04 0.194E-02 0.03 1.0 T 6 -140.8164835 -0.489241E-05 0.497E-03 0.03 2.1 T 7 -140.8164848 -0.132272E-05 0.401E-03 0.03 2.6 T 8 -140.8164872 -0.238396E-05 0.127E-03 0.03 8.2 T 9 -140.8164869 0.335815E-06 0.196E-03 0.03 5.3 T 10 -140.8164872 -0.370569E-06 0.824E-04 0.03 12.7 T 11 -140.8164873 -0.659737E-07 0.183E-04 0.03 57.0 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.038 sec * total energy : -138.7816763 Eh change -0.4452317E-04 Eh gradient norm : 0.0034185 Eh/α predicted -0.2914179E-04 ( -34.55%) displ. norm : 0.0687746 α lambda -0.2806153E-04 maximum displ.: 0.0272746 α in ANC's #27, #17, #9, ... ........................................................................ .............................. CYCLE 96 .............................. ........................................................................ 1 -140.8160200 -0.140816E+03 0.224E-02 0.03 0.0 T 2 -140.8135790 0.244103E-02 0.144E-01 0.06 1.0 T 3 -140.8159645 -0.238556E-02 0.272E-02 0.04 1.0 T 4 -140.8160491 -0.845082E-04 0.115E-02 0.03 1.0 T 5 -140.8160293 0.197396E-04 0.156E-02 0.03 1.0 T 6 -140.8160584 -0.290656E-04 0.333E-03 0.03 3.1 T 7 -140.8160599 -0.154038E-05 0.101E-03 0.03 10.3 T 8 -140.8160600 -0.445964E-07 0.412E-04 0.03 25.3 T 9 -140.8160600 0.478883E-08 0.450E-04 0.03 23.2 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.038 sec * total energy : -138.7816981 Eh change -0.2180951E-04 Eh gradient norm : 0.0026293 Eh/α predicted -0.1409805E-04 ( -35.36%) displ. norm : 0.1897377 α lambda -0.6528246E-04 maximum displ.: 0.0719603 α in ANC's #27, #9, #17, ... ........................................................................ .............................. CYCLE 97 .............................. ........................................................................ 1 -140.8142738 -0.140814E+03 0.482E-02 0.03 0.0 T 2 -140.8047128 0.956096E-02 0.293E-01 0.10 1.0 T 3 -140.8137374 -0.902461E-02 0.747E-02 0.05 1.0 T 4 -140.8143310 -0.593610E-03 0.399E-02 0.03 1.0 T 5 -140.8144102 -0.791762E-04 0.308E-02 0.03 1.0 T 6 -140.8144526 -0.424495E-04 0.176E-02 0.04 1.0 T 7 -140.8144980 -0.453196E-04 0.335E-03 0.03 3.1 T 8 -140.8144986 -0.651858E-06 0.189E-03 0.03 5.5 T 9 -140.8144989 -0.271251E-06 0.135E-03 0.03 7.7 T 10 -140.8144990 -0.117420E-06 0.579E-04 0.03 18.0 T 11 -140.8144990 0.155686E-08 0.709E-04 0.03 14.7 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.038 sec * total energy : -138.7817274 Eh change -0.2936081E-04 Eh gradient norm : 0.0017529 Eh/α predicted -0.3382221E-04 ( 15.20%) displ. norm : 0.0430727 α lambda -0.1484382E-04 maximum displ.: 0.0147195 α in ANC's #11, #1, #3, ... ........................................................................ .............................. CYCLE 98 .............................. ........................................................................ 1 -140.8151656 -0.140815E+03 0.195E-02 0.03 0.0 T 2 -140.8148065 0.359095E-03 0.718E-02 0.04 1.0 T 3 -140.8151200 -0.313458E-03 0.251E-02 0.03 1.0 T 4 -140.8151028 0.171586E-04 0.230E-02 0.04 1.0 T 5 -140.8150515 0.513383E-04 0.293E-02 0.03 1.0 T 6 -140.8151740 -0.122474E-03 0.524E-03 0.03 2.0 T 7 -140.8151752 -0.124340E-05 0.986E-04 0.03 10.6 T 8 -140.8151752 0.369721E-08 0.650E-04 0.03 16.0 T 9 -140.8151752 -0.220423E-07 0.352E-04 0.03 29.6 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.038 sec * total energy : -138.7817382 Eh change -0.1073113E-04 Eh gradient norm : 0.0012398 Eh/α predicted -0.7460478E-05 ( -30.48%) displ. norm : 0.0620681 α lambda -0.1360204E-04 maximum displ.: 0.0210006 α in ANC's #11, #1, #5, ... ........................................................................ .............................. CYCLE 99 .............................. ........................................................................ 1 -140.8160445 -0.140816E+03 0.131E-02 0.03 0.0 T 2 -140.8160175 0.270198E-04 0.205E-02 0.03 1.0 T 3 -140.8160178 -0.316622E-06 0.143E-02 0.04 1.0 T 4 -140.8158848 0.132983E-03 0.412E-02 0.03 1.0 T 5 -140.8160280 -0.143156E-03 0.138E-02 0.03 1.0 T 6 -140.8160466 -0.186076E-04 0.377E-03 0.03 2.8 T 7 -140.8160481 -0.154601E-05 0.134E-03 0.03 7.8 T 8 -140.8160483 -0.158549E-06 0.458E-04 0.03 22.8 T 9 -140.8160483 -0.207643E-08 0.436E-04 0.03 23.9 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.038 sec * total energy : -138.7817514 Eh change -0.1320469E-04 Eh gradient norm : 0.0013014 Eh/α predicted -0.6813413E-05 ( -48.40%) displ. norm : 0.1447207 α lambda -0.1520053E-04 maximum displ.: 0.0517194 α in ANC's #11, #1, #5, ... ........................................................................ .............................. CYCLE 100 .............................. ........................................................................ 1 -140.8156565 -0.140816E+03 0.262E-02 0.03 0.0 T 2 -140.8153911 0.265364E-03 0.557E-02 0.04 1.0 T 3 -140.8155490 -0.157840E-03 0.392E-02 0.03 1.0 T 4 -140.8156133 -0.642955E-04 0.258E-02 0.03 1.0 T 5 -140.8153529 0.260394E-03 0.457E-02 0.03 1.0 T 6 -140.8156591 -0.306175E-03 0.695E-03 0.03 1.5 T 7 -140.8156664 -0.733411E-05 0.217E-03 0.03 4.8 T 8 -140.8156664 0.268854E-07 0.175E-03 0.03 6.0 T 9 -140.8156665 -0.178340E-06 0.897E-04 0.03 11.6 T 10 -140.8156666 -0.657431E-07 0.471E-04 0.03 22.1 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.038 sec * total energy : -138.7817633 Eh change -0.1196154E-04 Eh gradient norm : 0.0012787 Eh/α predicted -0.7673463E-05 ( -35.85%) displ. norm : 0.0605525 α lambda -0.6278187E-05 maximum displ.: 0.0236584 α in ANC's #1, #11, #4, ... ........................................................................ .............................. CYCLE 101 .............................. ........................................................................ 1 -140.8156915 -0.140816E+03 0.119E-02 0.03 0.0 T 2 -140.8156615 0.300732E-04 0.321E-02 0.03 1.0 T 3 -140.8156923 -0.308164E-04 0.769E-03 0.03 1.4 T 4 -140.8156334 0.588475E-04 0.215E-02 0.04 1.0 T 5 -140.8156581 -0.246282E-04 0.184E-02 0.03 1.0 T 6 -140.8156953 -0.372236E-04 0.397E-03 0.03 2.6 T 7 -140.8156959 -0.588021E-06 0.926E-04 0.03 11.3 T 8 -140.8156959 -0.394515E-07 0.593E-04 0.03 17.6 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.038 sec * total energy : -138.7817695 Eh change -0.6170229E-05 Eh gradient norm : 0.0007908 Eh/α predicted -0.3151257E-05 ( -48.93%) displ. norm : 0.0874797 α lambda -0.8183647E-05 maximum displ.: 0.0351177 α in ANC's #1, #11, #2, ... ........................................................................ .............................. CYCLE 102 .............................. ........................................................................ 1 -140.8159863 -0.140816E+03 0.149E-02 0.03 0.0 T 2 -140.8151642 0.822027E-03 0.748E-02 0.03 1.0 T 3 -140.8159876 -0.823353E-03 0.238E-02 0.03 1.0 T 4 -140.8159900 -0.237889E-05 0.966E-03 0.03 1.1 T 5 -140.8159911 -0.112146E-05 0.118E-02 0.03 1.0 T 6 -140.8159994 -0.830658E-05 0.473E-03 0.03 2.2 T 7 -140.8160001 -0.739988E-06 0.127E-03 0.03 8.2 T 8 -140.8160002 -0.544252E-07 0.765E-04 0.03 13.6 T 9 -140.8160002 -0.541188E-07 0.441E-04 0.03 23.7 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.038 sec * total energy : -138.7817762 Eh change -0.6710469E-05 Eh gradient norm : 0.0018570 Eh/α predicted -0.4109762E-05 ( -38.76%) displ. norm : 0.0916487 α lambda -0.6885746E-05 maximum displ.: 0.0387675 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 103 .............................. ........................................................................ 1 -140.8154765 -0.140815E+03 0.140E-02 0.03 0.0 T 2 -140.8154524 0.241543E-04 0.210E-02 0.03 1.0 T 3 -140.8153754 0.770022E-04 0.296E-02 0.04 1.0 T 4 -140.8154135 -0.381227E-04 0.250E-02 0.03 1.0 T 5 -140.8154484 -0.348378E-04 0.139E-02 0.03 1.0 T 6 -140.8154756 -0.272368E-04 0.394E-03 0.03 2.6 T 7 -140.8154779 -0.230834E-05 0.794E-04 0.03 13.1 T 8 -140.8154779 0.511875E-08 0.592E-04 0.03 17.6 T 9 -140.8154779 -0.871452E-08 0.263E-04 0.03 39.6 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.038 sec * total energy : -138.7817815 Eh change -0.5316109E-05 Eh gradient norm : 0.0010484 Eh/α predicted -0.3457541E-05 ( -34.96%) displ. norm : 0.0489037 α lambda -0.3792437E-05 maximum displ.: 0.0220874 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 104 .............................. ........................................................................ 1 -140.8154878 -0.140815E+03 0.809E-03 0.03 0.0 T 2 -140.8154812 0.663472E-05 0.110E-02 0.03 1.0 T 3 -140.8154634 0.177622E-04 0.169E-02 0.04 1.0 T 4 -140.8154729 -0.947219E-05 0.119E-02 0.03 1.0 T 5 -140.8154730 -0.144017E-06 0.105E-02 0.04 1.0 T 6 -140.8154877 -0.146939E-04 0.203E-03 0.03 5.1 T 7 -140.8154883 -0.615705E-06 0.763E-04 0.03 13.7 T 8 -140.8154884 -0.306958E-07 0.353E-04 0.03 29.5 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.038 sec * total energy : -138.7817854 Eh change -0.3875115E-05 Eh gradient norm : 0.0006697 Eh/α predicted -0.1900555E-05 ( -50.95%) displ. norm : 0.0566353 α lambda -0.3301512E-05 maximum displ.: 0.0265374 α in ANC's #1, #2, #4, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 104 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0466558 Eh -29.2770 kcal/mol total RMSD : 2.2053781 a0 1.1670 Å total power (kW/mol): -1.1778349 (step) -8.5160 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 14.384 sec optimizer setup ... 0 min, 0.001 sec ( 0.006%) model hessian ... 0 min, 0.528 sec ( 3.671%) ANC generation ... 0 min, 0.030 sec ( 0.211%) coordinate transformation ... 0 min, 0.007 sec ( 0.048%) single point calculation ... 0 min, 13.726 sec ( 95.423%) optimization log ... 0 min, 0.037 sec ( 0.257%) hessian update ... 0 min, 0.006 sec ( 0.042%) rational function ... 0 min, 0.027 sec ( 0.187%) ================ final structure: ================ 92 xtb: 6.5.1 (b24c23e) N -2.77547399837792 0.64783423798236 5.08959870128264 Mo -3.45025674665650 2.52203925317418 5.06032500573354 N -5.08657592738583 2.31260985022801 6.13863172224252 C -4.97967466763415 2.41443818426612 7.57302429465189 C -3.65552973049687 1.78111214616124 8.00927202479485 N -2.56416293380623 2.28061310431691 7.15763808309897 C -1.50051929864111 1.28029984381592 7.04647146849182 C -1.99179022223147 0.11187808879810 6.17835251170532 C -2.05162130362116 3.56924641968932 7.65922510012317 C -1.96305679967786 4.55245820360316 6.47265344354095 N -3.15605531041740 4.35726249691584 5.69392525396614 H -1.11465890430351 -0.43694019104408 5.80236336271085 H -2.57792511247466 -0.60220548337504 6.78013853361796 H -0.65324747465593 1.75164784663730 6.53917444910437 H -1.17952015140431 0.92469893042206 8.03524899193617 H -1.85745812748717 5.57859988098820 6.84321337628099 H -1.08802552845018 4.30949488090120 5.85706229419836 H -2.76177446343763 3.97642999633833 8.38354131585494 H -1.08214251011239 3.44817776966373 8.15183676763081 H -5.80538460153140 1.89697712543039 8.08308564524967 H -5.01427066540190 3.47095467121999 7.89080663995769 H -3.74656325077100 0.70413089028829 7.85989714393403 H -3.44892148609838 1.97379158650845 9.06875791123870 C -2.57811341595050 -0.02040046204085 3.83191172425815 C -3.52379623856495 -1.22526046164241 3.61310527382696 C -4.53754825428668 -1.00499557710214 2.52017560547945 N -4.53605270481743 0.17387254176971 1.89373682833612 C -5.40057229692350 0.34073684658339 0.88886199587096 N -6.24193885928223 -0.52487262925049 0.40989016559283 C -6.30467295403357 -1.72831906052554 1.04420687421497 C -7.22153674125248 -2.68808082333425 0.59775248661959 C -7.30567158692505 -3.90584842525907 1.23276028943949 C -6.47775006785320 -4.19670504952377 2.32019601844493 C -5.56379857293263 -3.27723605414536 2.77369506261488 C -5.44916770278190 -2.02123266479938 2.14592182369319 C -4.19263581745307 5.31765481836715 5.88491332253124 C -4.13169332386807 6.46922386186711 4.83766720486969 C -4.31852267923649 5.92105911184668 3.46359313110098 N -5.57929392497829 5.62232768090255 3.13425478287471 C -5.80707549419613 5.17164390355781 1.90924250480947 N -4.94036736901869 4.97594785028238 0.94684733896831 C -3.63835759252337 5.26172774185437 1.24284103330650 C -2.66711869507958 5.09398550122837 0.24650347953398 C -1.34975022840967 5.39516579650075 0.50871556537289 C -0.96953806997400 5.85288754555019 1.77115992162800 C -1.89961811938950 6.01649309852723 2.76970002292499 C -3.25946825275075 5.73773046022909 2.53421767955541 C -6.39152961565110 1.98342914186668 5.63639362970788 C -6.28585268699667 0.74048819202865 4.72194696371283 C -7.24197237085183 0.76627549036646 3.58063735235510 N -7.17822952841972 1.85990369079272 2.82539090300912 C -8.00559440383217 1.94346535318405 1.78419155733975 N -8.90359208897708 1.08103502624807 1.41327375654327 C -8.99830889181511 -0.05280740603114 2.14988480781490 C -9.94533608893472 -1.02275306955365 1.77963305894836 C -10.06169255366309 -2.18056227465022 2.50460298864118 C -9.23916120337288 -2.40598036475005 3.61509087685913 C -8.30895873510342 -1.47550593589021 3.99964435045633 C -8.16335854602398 -0.26981167778479 3.28412530896020 H -2.77462929944670 0.69932289581599 3.03545284375012 H -1.53290715844579 -0.36383793117183 3.73441861319525 H -4.05200506089870 -1.44195546309420 4.54711728808396 H -2.94659214166456 -2.11778076922939 3.35648086934005 H -5.36689454871810 1.30944473153603 0.39903390132022 H -7.84808233826714 -2.43546178767918 -0.24232319204610 H -8.01201568092646 -4.64368181009265 0.88708728852974 H -6.55661618881533 -5.15667305113440 2.80636195472217 H -4.92692283366120 -3.51252822427929 3.61204360654422 H -5.16223142609339 4.82242964908869 5.74423562983841 H -4.15095723135591 5.77754343564290 6.88405733586227 H -4.95247170951012 7.15385052204286 5.05557464038627 H -3.18487643961024 6.99776514445692 4.93049868272552 H -6.84394663702562 4.95292688865316 1.67354903680640 H -2.98816158025087 4.73626239119710 -0.72002637595419 H -0.60716854883502 5.27631219732759 -0.26466496523731 H 0.06761487826294 6.07884081519959 1.96298343527387 H -1.58392792086449 6.36250471775658 3.74110125265714 H -7.10945332994445 1.78934908778686 6.44772034309144 H -6.80064550356015 2.81409388093525 5.03666396462660 H -5.27199200277830 0.82047331599722 4.31595361493283 H -6.38257209686795 -0.17064410043794 5.31196292733843 H -7.91295104524551 2.84428442011154 1.18538834498900 H -10.56078650346844 -0.82003881372881 0.91793876407896 H -10.78830060330559 -2.92580859133309 2.22162200481468 H -9.34144415461492 -3.32251522131418 4.17459184104926 H -7.68668726993873 -1.66905925285435 4.86010987207267 N -4.51175912134649 2.71890232241725 3.07242701326729 H -4.46120376608578 1.82549645535372 2.57100640351139 H -4.10551855012445 3.43647420376100 2.48566234885570 H -5.51455613895692 2.90023497900213 3.13392971409982 N -1.95303407483753 2.80672589225703 4.00288100957114 N -1.11624608135960 2.93543961961091 3.24682825614676 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9922 N1-C8=1.4446 N1-C24=1.4378 Mo2-N1=1.9922 Mo2-N3=1.9708 Mo2-N6=2.2896 Mo2-N11=1.9637 Mo2-N87=2.2621 Mo2-N91=1.8550 N3-Mo2=1.9708 N3-C4=1.4420 N3-C48=1.4365 C4-N3=1.4420 C4-C5=1.5313 C4-H20=1.0999 C4-H21=1.1038 C5-C4=1.5313 C5-N6=1.4717 C5-H22=1.0911 C5-H23=1.0965 N6-Mo2=2.2896 N6-C5=1.4717 N6-C7=1.4644 N6-C9=1.4747 C7-N6=1.4644 C7-C8=1.5363 C7-H14=1.0943 C7-H15=1.0987 C8-N1=1.4446 C8-C7=1.5363 C8-H12=1.1009 C8-H13=1.1025 C9-N6=1.4747 C9-C10=1.5435 C9-H18=1.0930 C9-H19=1.0942 C10-C9=1.5435 C10-N11=1.4380 C10-H16=1.0961 C10-H17=1.0971 N11-Mo2=1.9637 N11-C10=1.4380 N11-C36=1.4259 H12-C8=1.1009 H13-C8=1.1025 H14-C7=1.0943 H15-C7=1.0987 H16-C10=1.0961 H17-C10=1.0971 H18-C9=1.0930 H19-C9=1.0942 H20-C4=1.0999 H21-C4=1.1038 H22-C5=1.0911 H23-C5=1.0965 C24-N1=1.4378 C24-C25=1.5472 C24-H60=1.0913 C24-H61=1.1045 C25-C24=1.5472 C25-C26=1.5069 C25-H62=1.0947 C25-H63=1.0934 C26-C25=1.5069 C26-N27=1.3350 C26-C35=1.4156 N27-C26=1.3350 N27-C28=1.3360 C28-N27=1.3360 C28-N29=1.2987 C28-H64=1.0860 N29-C28=1.2987 N29-C30=1.3618 C30-N29=1.3618 C30-C31=1.4004 C30-C35=1.4253 C31-C30=1.4004 C31-C32=1.3760 C31-H65=1.0780 C32-C31=1.3760 C32-C33=1.3973 C32-H66=1.0783 C33-C32=1.3973 C33-C34=1.3735 C33-H67=1.0789 C34-C33=1.3735 C34-C35=1.4088 C34-H68=1.0788 C35-C26=1.4156 C35-C30=1.4253 C35-C34=1.4088 C36-N11=1.4259 C36-C37=1.5577 C36-H69=1.0978 C36-H70=1.1007 C37-C36=1.5577 C37-C38=1.4911 C37-H71=1.0908 C37-H72=1.0883 C38-C37=1.4911 C38-N39=1.3369 C38-C47=1.4209 N39-C38=1.3369 N39-C40=1.3250 C40-N39=1.3250 C40-N41=1.3098 C40-H73=1.0856 N41-C40=1.3098 N41-C42=1.3655 C42-N41=1.3655 C42-C43=1.4015 C42-C47=1.4275 C43-C42=1.4015 C43-C44=1.3766 C43-H74=1.0795 C44-C43=1.3766 C44-C45=1.3956 C44-H75=1.0787 C45-C44=1.3956 C45-C46=1.3744 C45-H76=1.0787 C46-C45=1.3744 C46-C47=1.4080 C46-H77=1.0784 C47-C38=1.4209 C47-C42=1.4275 C47-C46=1.4080 C48-N3=1.4365 C48-C49=1.5467 C48-H78=1.1006 C48-H79=1.1032 C49-C48=1.5467 C49-C50=1.4891 C49-H80=1.0951 C49-H81=1.0898 C50-C49=1.4891 C50-N51=1.3306 C50-C59=1.4179 N51-C50=1.3306 N51-C52=1.3325 C52-N51=1.3325 C52-N53=1.2991 C52-H82=1.0856 N53-C52=1.2991 N53-C54=1.3554 C54-N53=1.3554 C54-C55=1.4053 C54-C59=1.4250 C55-C54=1.4053 C55-C56=1.3710 C55-H83=1.0781 C56-C55=1.3710 C56-C57=1.4002 C56-H84=1.0786 C57-C56=1.4002 C57-C58=1.3707 C57-H85=1.0787 C58-C57=1.3707 C58-C59=1.4096 C58-H86=1.0794 C59-C50=1.4179 C59-C54=1.4250 C59-C58=1.4096 H60-C24=1.0913 H61-C24=1.1045 H62-C25=1.0947 H63-C25=1.0934 H64-C28=1.0860 H65-C31=1.0780 H66-C32=1.0783 H67-C33=1.0789 H68-C34=1.0788 H69-C36=1.0978 H70-C36=1.1007 H71-C37=1.0908 H72-C37=1.0883 H73-C40=1.0856 H74-C43=1.0795 H75-C44=1.0787 H76-C45=1.0787 H77-C46=1.0784 H78-C48=1.1006 H79-C48=1.1032 H80-C49=1.0951 H81-C49=1.0898 H82-C52=1.0856 H83-C55=1.0781 H84-C56=1.0786 H85-C57=1.0787 H86-C58=1.0794 N87-Mo2=2.2621 N87-H88=1.0257 N87-H89=1.0120 N87-H90=1.0209 H88-N87=1.0257 H89-N87=1.0120 H90-N87=1.0209 N91-Mo2=1.8550 N91-N92=1.1351 N92-N91=1.1351 C H Rav=1.0903 sigma=0.0090 Rmin=1.0780 Rmax=1.1045 39 C C Rav=1.4384 sigma=0.0620 Rmin=1.3707 Rmax=1.5577 30 N H Rav=1.0196 sigma=0.0057 Rmin=1.0120 Rmax=1.0257 3 N C Rav=1.3820 sigma=0.0606 Rmin=1.2987 Rmax=1.4747 21 N N Rav=1.1351 sigma=0.0000 Rmin=1.1351 Rmax=1.1351 1 Mo N Rav=2.0556 sigma=0.1619 Rmin=1.8550 Rmax=2.2896 6 selected bond angles (degree) -------------------- C8-N1-Mo2=122.95 C24-N1-Mo2=118.09 C24-N1-C8=114.35 N3-Mo2-N1= 99.97 N6-Mo2-N1= 75.89 N6-Mo2-N3= 78.98 N11-Mo2-N1=145.46 N11-Mo2-N3= 92.70 N11-Mo2-N6= 75.23 N87-Mo2-N1=104.70 N87-Mo2-N3= 95.77 N87-Mo2-N6=174.72 N87-Mo2-N11=105.81 N91-Mo2-N1= 83.07 N91-Mo2-N3=176.71 N91-Mo2-N6=103.06 N91-Mo2-N11= 85.39 N91-Mo2-N87= 82.21 C4-N3-Mo2=118.37 C48-N3-Mo2=125.97 C48-N3-C4=115.55 C5-C4-N3=108.56 H20-C4-N3=111.87 H20-C4-C5=108.81 H21-C4-N3=110.59 H21-C4-C5=109.94 H21-C4-H20=107.05 N6-C5-C4=109.64 H22-C5-C4=107.28 H22-C5-N6=108.52 H23-C5-C4=111.44 H23-C5-N6=111.09 H23-C5-H22=108.75 C5-N6-Mo2=106.19 C7-N6-Mo2=106.48 C7-N6-C5=110.53 C9-N6-Mo2=110.73 C9-N6-C5=110.95 C9-N6-C7=111.73 C8-C7-N6=109.28 H14-C7-N6=107.66 H14-C7-C8=108.25 H15-C7-N6=111.41 H15-C7-C8=110.84 H15-C7-H14=109.29 C7-C8-N1=108.49 H12-C8-N1=111.09 H12-C8-C7=108.50 H13-C8-N1=111.30 H13-C8-C7=110.74 H13-C8-H12=106.68 C10-C9-N6=108.37 H18-C9-N6=108.97 H18-C9-C10=108.02 H19-C9-N6=111.37 H19-C9-C10=111.45 H19-C9-H18=108.57 N11-C10-C9=106.39 H16-C10-C9=110.00 H16-C10-N11=112.96 H17-C10-C9=109.64 H17-C10-N11=109.13 H17-C10-H16=108.67 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=276.64 N3-Mo2-N1-C24=122.09 N6-Mo2-N1-C8=352.50 N6-Mo2-N1-C24=197.96 N11-Mo2-N1-C8= 26.52 N11-Mo2-N1-C24=231.97 N87-Mo2-N1-C8=177.92 N87-Mo2-N1-C24= 23.37 N91-Mo2-N1-C8= 97.89 N91-Mo2-N1-C24=303.34 C4-N3-Mo2-N1= 86.32 C4-N3-Mo2-N6= 12.96 C4-N3-Mo2-N11=298.58 C4-N3-Mo2-N87=192.38 C4-N3-Mo2-N91=244.18 C48-N3-Mo2-N1=270.32 C48-N3-Mo2-N6=196.96 C48-N3-Mo2-N11=122.58 C48-N3-Mo2-N87= 16.38 C48-N3-Mo2-N91= 68.18 C5-C4-N3-Mo2=323.37 C5-C4-N3-C48=139.78 H20-C4-N3-Mo2=203.29 H20-C4-N3-C48= 19.70 H21-C4-N3-Mo2= 84.06 H21-C4-N3-C48=260.47 N6-C5-C4-N3= 47.46 N6-C5-C4-H20=169.43 N6-C5-C4-H21=286.37 H22-C5-C4-N3=289.80 H22-C5-C4-H20= 51.77 H22-C5-C4-H21=168.71 H23-C5-C4-N3=170.86 H23-C5-C4-H20=292.83 H23-C5-C4-H21= 49.77 C5-N6-Mo2-N1=270.53 C5-N6-Mo2-N3= 13.88 C5-N6-Mo2-N11=109.68 C5-N6-Mo2-N87= 7.62 C5-N6-Mo2-N91=191.25 C7-N6-Mo2-N1= 28.35 C7-N6-Mo2-N3=131.70 C7-N6-Mo2-N11=227.50 C7-N6-Mo2-N87=125.44 C7-N6-Mo2-N91=309.07 C9-N6-Mo2-N1=150.01 C9-N6-Mo2-N3=253.36 C9-N6-Mo2-N11=349.15 C9-N6-Mo2-N87=247.09 C9-N6-Mo2-N91= 70.73 Mo2-N6-C5-C4=324.13 Mo2-N6-C5-H22= 81.02 Mo2-N6-C5-H23=200.52 C7-N6-C5-C4=209.04 C7-N6-C5-H22=325.92 C7-N6-C5-H23= 85.43 C9-N6-C5-C4= 84.51 C9-N6-C5-H22=201.40 C9-N6-C5-H23=320.90 C8-C7-N6-Mo2=316.34 C8-C7-N6-C5= 71.25 C8-C7-N6-C9=195.33 H14-C7-N6-Mo2= 73.70 H14-C7-N6-C5=188.62 H14-C7-N6-C9=312.69 H15-C7-N6-Mo2=193.52 H15-C7-N6-C5=308.43 H15-C7-N6-C9= 72.51 C7-C8-N1-Mo2=345.76 C7-C8-N1-C24=141.17 H12-C8-N1-Mo2=226.58 H12-C8-N1-C24= 21.99 H13-C8-N1-Mo2=107.85 H13-C8-N1-C24=263.26 N1-C8-C7-N6= 39.07 N1-C8-C7-H14=282.08 N1-C8-C7-H15=162.22 H12-C8-C7-N6=159.87 H12-C8-C7-H14= 42.88 H12-C8-C7-H15=283.02 H13-C8-C7-N6=276.64 H13-C8-C7-H14=159.65 H13-C8-C7-H15= 39.80 C10-C9-N6-Mo2=345.84 C10-C9-N6-C5=228.18 C10-C9-N6-C7=104.35 H18-C9-N6-Mo2=103.15 H18-C9-N6-C5=345.50 H18-C9-N6-C7=221.66 H19-C9-N6-Mo2=222.90 H19-C9-N6-C5=105.25 H19-C9-N6-C7=341.41 N11-C10-C9-N6= 41.67 N11-C10-C9-H18=283.76 N11-C10-C9-H19=164.56 H16-C10-C9-N6=164.34 H16-C10-C9-H18= 46.42 H16-C10-C9-H19=287.23 H17-C10-C9-N6=283.79 H17-C10-C9-H18=165.87 H17-C10-C9-H19= 46.67 CMA Distance (Angstroems) --------------------------- R(CMA): 3.5603 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 248 : : # atomic orbitals 247 : : # shells 143 : : # electrons 257 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -140.8154884 -0.140815E+03 0.276E-04 0.03 0.0 T 2 -140.8154880 0.358264E-06 0.185E-03 0.03 5.6 T 3 -140.8154884 -0.351084E-06 0.385E-04 0.03 27.1 T 4 -140.8154884 -0.133059E-07 0.819E-05 0.03 127.3 T *** convergence criteria satisfied after 4 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7321069 -19.9216 ... ... ... ... 123 2.0000 -0.4131812 -11.2432 124 2.0000 -0.4110458 -11.1851 125 2.0000 -0.4073064 -11.0834 126 2.0000 -0.4002344 -10.8909 127 2.0000 -0.3809637 -10.3665 128 2.0000 -0.3571959 -9.7198 129 0.6573 -0.3314671 -9.0197 (HOMO) 130 0.3383 -0.3302111 -8.9855 (LUMO) 131 0.0043 -0.3256659 -8.8618 132 0.0001 -0.3220923 -8.7646 133 -0.2988239 -8.1314 134 -0.2918175 -7.9408 ... ... ... 247 2.2433676 61.0451 ------------------------------------------------------------- HL-Gap 0.0012560 Eh 0.0342 eV Fermi-level -0.3376465 Eh -9.1878 eV SCC (total) 0 d, 0 h, 0 min, 0.086 sec SCC setup ... 0 min, 0.002 sec ( 2.135%) Dispersion ... 0 min, 0.001 sec ( 1.435%) classical contributions ... 0 min, 0.000 sec ( 0.193%) integral evaluation ... 0 min, 0.009 sec ( 10.805%) iterations ... 0 min, 0.034 sec ( 39.182%) molecular gradient ... 0 min, 0.039 sec ( 44.901%) printout ... 0 min, 0.001 sec ( 1.316%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -138.781785418185 Eh :: :: total w/o Gsasa/hb -138.743733957647 Eh :: :: gradient norm 0.000673904941 Eh/a0 :: :: HOMO-LUMO gap 0.034177170629 eV :: ::.................................................:: :: SCC energy -140.815488375277 Eh :: :: -> isotropic ES 0.192409799914 Eh :: :: -> anisotropic ES 0.009676921829 Eh :: :: -> anisotropic XC 0.109282450714 Eh :: :: -> dispersion -0.156263790908 Eh :: :: -> Gsolv -0.112120087663 Eh :: :: -> Gelec -0.074068627125 Eh :: :: -> Gsasa -0.042575340410 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.024784999811 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00067 estimated CPU time 28.93 min estimated wall time 3.62 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 15.82 17.15 26.87 31.85 35.94 44.24 eigval : 51.39 57.37 61.36 68.64 69.76 74.65 eigval : 77.11 87.39 90.63 94.74 108.99 119.94 eigval : 126.20 130.14 138.70 143.13 155.13 169.34 eigval : 175.02 179.54 187.19 190.29 197.62 209.07 eigval : 217.60 224.75 230.09 238.59 256.50 266.02 eigval : 272.74 280.91 285.29 287.88 307.58 317.35 eigval : 324.41 357.80 360.22 364.22 370.15 380.00 eigval : 382.94 387.68 398.89 413.07 420.23 426.92 eigval : 429.43 432.49 436.36 443.43 461.90 466.98 eigval : 476.81 480.72 483.39 490.20 494.94 496.35 eigval : 503.22 506.32 508.07 519.78 521.73 528.36 eigval : 533.02 540.91 549.36 564.22 568.51 576.27 eigval : 582.82 592.91 602.78 613.28 624.80 631.10 eigval : 635.23 645.58 721.48 728.28 737.10 740.49 eigval : 740.55 752.16 753.12 758.89 762.64 783.61 eigval : 801.88 806.45 807.34 824.96 838.18 845.47 eigval : 849.44 856.49 858.55 872.95 874.94 885.20 eigval : 887.65 892.81 893.78 894.61 896.13 900.15 eigval : 904.03 905.45 915.77 916.28 918.62 921.96 eigval : 941.49 947.59 952.67 984.71 991.98 996.20 eigval : 1001.04 1004.34 1017.32 1028.56 1041.40 1045.46 eigval : 1047.49 1050.08 1058.98 1068.19 1071.23 1073.23 eigval : 1075.56 1077.04 1079.62 1098.97 1112.98 1128.57 eigval : 1137.61 1141.50 1143.55 1146.86 1151.29 1164.76 eigval : 1172.88 1175.50 1179.72 1180.23 1183.10 1196.52 eigval : 1199.12 1202.74 1206.48 1207.49 1211.56 1219.66 eigval : 1224.96 1230.69 1235.75 1236.13 1240.52 1244.33 eigval : 1246.10 1246.80 1252.24 1253.49 1258.21 1273.35 eigval : 1274.64 1282.37 1289.88 1296.66 1300.71 1304.75 eigval : 1307.89 1315.15 1318.52 1325.59 1326.65 1329.05 eigval : 1330.12 1334.67 1339.18 1341.15 1346.82 1347.44 eigval : 1350.26 1353.20 1356.64 1363.39 1373.98 1380.34 eigval : 1409.75 1415.72 1421.92 1422.48 1427.21 1429.84 eigval : 1435.43 1443.69 1445.42 1451.52 1452.38 1453.14 eigval : 1457.78 1457.87 1459.34 1464.61 1473.56 1481.64 eigval : 1483.19 1495.68 1498.16 1503.28 1519.62 1527.12 eigval : 1531.51 1542.63 1571.82 1577.39 1589.44 2095.44 eigval : 2801.67 2805.06 2808.82 2812.64 2852.12 2865.69 eigval : 2867.64 2875.06 2892.08 2894.30 2896.89 2915.37 eigval : 2920.52 2924.97 2932.34 2943.48 2951.56 2957.87 eigval : 2964.23 2977.74 2987.39 2990.72 2991.99 2994.90 eigval : 3003.27 3007.19 3018.28 3080.52 3090.26 3090.99 eigval : 3093.36 3098.14 3099.18 3100.00 3105.39 3106.81 eigval : 3108.46 3113.70 3115.55 3189.09 3330.70 3463.04 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7321071 -19.9216 ... ... ... ... 117 2.0000 -0.4420484 -12.0287 118 2.0000 -0.4405616 -11.9883 119 2.0000 -0.4392834 -11.9535 120 2.0000 -0.4371805 -11.8963 121 2.0000 -0.4358677 -11.8606 122 2.0000 -0.4191384 -11.4053 123 2.0000 -0.4131814 -11.2432 124 2.0000 -0.4110453 -11.1851 125 2.0000 -0.4073067 -11.0834 126 2.0000 -0.4002346 -10.8909 127 2.0000 -0.3809638 -10.3666 128 2.0000 -0.3571961 -9.7198 129 0.6573 -0.3314674 -9.0197 (HOMO) 130 0.3383 -0.3302112 -8.9855 (LUMO) 131 0.0043 -0.3256656 -8.8618 132 0.0001 -0.3220926 -8.7646 133 -0.2988241 -8.1314 134 -0.2918174 -7.9408 135 -0.2886215 -7.8538 136 -0.2879910 -7.8366 137 -0.2524445 -6.8694 138 -0.2500211 -6.8034 139 -0.2494637 -6.7883 140 -0.2466174 -6.7108 ... ... ... 247 2.2433674 61.0451 ------------------------------------------------------------- HL-Gap 0.0012561 Eh 0.0342 eV Fermi-level -0.3376467 Eh -9.1878 eV # Z covCN q C6AA α(0) 1 7 N 2.673 -0.281 27.249 7.753 2 42 Mo 5.724 0.475 365.594 39.326 3 7 N 2.677 -0.333 28.556 7.937 4 6 C 3.855 0.019 20.221 6.396 5 6 C 3.812 -0.022 20.964 6.517 6 7 N 3.496 -0.085 22.894 7.107 7 6 C 3.810 -0.022 20.955 6.516 8 6 C 3.804 0.008 20.435 6.436 9 6 C 3.783 -0.029 21.118 6.546 10 6 C 3.906 -0.004 20.592 6.450 11 7 N 2.678 -0.251 26.520 7.648 12 1 H 0.923 0.048 2.341 2.393 13 1 H 0.923 0.045 2.384 2.415 14 1 H 0.924 0.078 2.000 2.212 15 1 H 0.923 0.079 1.988 2.205 16 1 H 0.924 0.065 2.140 2.288 17 1 H 0.924 0.059 2.213 2.326 18 1 H 0.924 0.083 1.953 2.186 19 1 H 0.924 0.085 1.928 2.171 20 1 H 0.923 0.035 2.518 2.482 21 1 H 0.923 0.036 2.509 2.477 22 1 H 0.924 0.076 2.017 2.221 23 1 H 0.924 0.074 2.044 2.236 24 6 C 3.847 -0.014 20.797 6.487 25 6 C 3.804 -0.090 22.206 6.709 26 6 C 2.950 0.100 25.786 8.329 27 7 N 1.835 -0.368 30.454 8.178 28 6 C 2.890 0.192 23.920 8.019 29 7 N 1.836 -0.341 29.693 8.075 30 6 C 2.989 0.110 25.572 8.295 31 6 C 2.918 -0.057 29.423 8.895 32 6 C 2.917 -0.030 28.743 8.792 33 6 C 2.915 -0.032 28.801 8.800 34 6 C 2.915 -0.056 29.388 8.890 35 6 C 2.976 -0.033 28.826 8.807 36 6 C 3.814 0.015 20.316 6.415 37 6 C 3.808 -0.090 22.213 6.709 38 6 C 2.956 0.122 25.310 8.252 39 7 N 1.837 -0.344 29.797 8.089 40 6 C 2.888 0.179 24.163 8.059 41 7 N 1.836 -0.375 30.630 8.202 42 6 C 2.983 0.104 25.692 8.314 43 6 C 2.918 -0.069 29.727 8.941 44 6 C 2.916 -0.034 28.838 8.806 45 6 C 2.915 -0.033 28.818 8.803 46 6 C 2.915 -0.055 29.367 8.886 47 6 C 2.973 -0.017 28.435 8.747 48 6 C 3.794 0.029 20.087 6.382 49 6 C 3.815 -0.118 22.746 6.788 50 6 C 2.955 0.129 25.183 8.231 51 7 N 1.840 -0.352 29.999 8.117 52 6 C 2.896 0.177 24.201 8.066 53 7 N 1.838 -0.310 28.875 7.963 54 6 C 2.994 0.113 25.508 8.285 55 6 C 2.919 -0.052 29.302 8.877 56 6 C 2.917 -0.027 28.669 8.780 57 6 C 2.916 -0.033 28.819 8.803 58 6 C 2.914 -0.053 29.305 8.877 59 6 C 2.974 -0.031 28.767 8.798 60 1 H 0.924 0.131 1.526 1.932 61 1 H 0.923 0.018 2.764 2.600 62 1 H 0.924 0.057 2.232 2.337 63 1 H 0.924 0.061 2.188 2.313 64 1 H 0.925 -0.002 3.099 2.753 65 1 H 0.926 0.053 2.284 2.363 66 1 H 0.926 0.071 2.071 2.251 67 1 H 0.926 0.070 2.088 2.260 68 1 H 0.926 0.044 2.401 2.423 69 1 H 0.924 0.064 2.159 2.298 70 1 H 0.923 0.049 2.335 2.390 71 1 H 0.924 0.068 2.104 2.268 72 1 H 0.925 0.060 2.200 2.320 73 1 H 0.925 -0.002 3.090 2.749 74 1 H 0.926 0.036 2.501 2.473 75 1 H 0.926 0.059 2.216 2.328 76 1 H 0.926 0.063 2.168 2.302 77 1 H 0.926 0.045 2.389 2.417 78 1 H 0.923 0.013 2.841 2.636 79 1 H 0.923 0.019 2.744 2.590 80 1 H 0.928 0.173 1.245 1.745 81 1 H 0.925 0.024 2.677 2.559 82 1 H 0.925 0.001 3.040 2.727 83 1 H 0.926 0.066 2.131 2.283 84 1 H 0.926 0.076 2.016 2.221 85 1 H 0.926 0.068 2.104 2.269 86 1 H 0.926 0.031 2.575 2.509 87 7 N 3.364 -0.503 33.374 8.580 88 1 H 0.860 0.300 0.712 1.322 89 1 H 0.860 0.272 0.803 1.404 90 1 H 0.860 0.294 0.731 1.339 91 7 N 1.837 -0.013 22.210 6.984 92 7 N 1.031 -0.259 26.048 7.316 Mol. C6AA /au·bohr⁶ : 108570.266258 Mol. C8AA /au·bohr⁸ : 2922099.752456 Mol. α(0) /au : 521.965686 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 3.269 -- 24 C 1.024 8 C 1.014 2 Mo 0.970 2 42 Mo 6.513 -- 11 N 1.043 91 N 1.040 1 N 0.970 3 N 0.890 87 N 0.572 92 N 0.468 6 N 0.440 3 7 N 3.202 -- 48 C 1.032 4 C 1.019 2 Mo 0.890 4 6 C 3.988 -- 3 N 1.019 5 C 0.984 20 H 0.960 21 H 0.941 5 6 C 3.965 -- 4 C 0.984 6 N 0.966 23 H 0.963 22 H 0.951 6 7 N 3.497 -- 7 C 0.976 9 C 0.970 5 C 0.966 2 Mo 0.440 7 6 C 3.968 -- 8 C 0.980 6 N 0.976 15 H 0.961 14 H 0.953 8 6 C 3.988 -- 1 N 1.014 7 C 0.980 12 H 0.956 13 H 0.947 9 6 C 3.959 -- 6 N 0.970 10 C 0.966 19 H 0.962 18 H 0.960 10 6 C 3.986 -- 11 N 1.020 9 C 0.966 16 H 0.961 17 H 0.943 11 7 N 3.313 -- 2 Mo 1.043 36 C 1.039 10 C 1.020 12 1 H 0.996 -- 8 C 0.956 13 1 H 0.996 -- 8 C 0.947 14 1 H 0.993 -- 7 C 0.953 15 1 H 0.993 -- 7 C 0.961 16 1 H 0.995 -- 10 C 0.961 17 1 H 0.995 -- 10 C 0.943 18 1 H 0.992 -- 9 C 0.960 19 1 H 0.992 -- 9 C 0.962 20 1 H 0.997 -- 4 C 0.960 21 1 H 0.995 -- 4 C 0.941 22 1 H 0.994 -- 5 C 0.951 23 1 H 0.993 -- 5 C 0.963 24 6 C 3.977 -- 1 N 1.024 25 C 0.974 61 H 0.955 60 H 0.902 25 6 C 3.992 -- 26 C 1.011 24 C 0.974 63 H 0.957 62 H 0.949 26 6 C 3.837 -- 27 N 1.381 35 C 1.264 25 C 1.011 27 7 N 3.034 -- 26 C 1.381 28 C 1.327 28 6 C 3.956 -- 29 N 1.524 27 N 1.327 64 H 0.955 29 7 N 2.965 -- 28 C 1.524 30 C 1.229 30 6 C 3.957 -- 31 C 1.311 29 N 1.229 35 C 1.229 31 6 C 3.946 -- 32 C 1.494 30 C 1.311 65 H 0.967 32 6 C 3.942 -- 31 C 1.494 33 C 1.354 66 H 0.967 33 6 C 3.972 -- 34 C 1.517 32 C 1.354 67 H 0.967 34 6 C 3.928 -- 33 C 1.517 35 C 1.283 68 H 0.966 35 6 C 3.987 -- 34 C 1.283 26 C 1.264 30 C 1.229 36 6 C 3.980 -- 11 N 1.039 70 H 0.955 37 C 0.933 69 H 0.928 37 6 C 3.991 -- 38 C 1.027 72 H 0.967 71 H 0.962 36 C 0.933 38 6 C 3.841 -- 39 N 1.375 47 C 1.241 37 C 1.027 39 7 N 2.986 -- 38 C 1.375 40 C 1.374 40 6 C 3.951 -- 41 N 1.477 39 N 1.374 73 H 0.954 41 7 N 2.933 -- 40 C 1.477 42 C 1.227 42 6 C 3.960 -- 43 C 1.312 41 N 1.227 47 C 1.225 43 6 C 3.945 -- 44 C 1.489 42 C 1.312 74 H 0.969 44 6 C 3.939 -- 43 C 1.489 45 C 1.360 75 H 0.969 45 6 C 3.972 -- 46 C 1.508 44 C 1.360 76 H 0.968 46 6 C 3.934 -- 45 C 1.508 47 C 1.286 77 H 0.961 47 6 C 3.989 -- 46 C 1.286 38 C 1.241 42 C 1.225 48 6 C 3.985 -- 3 N 1.032 78 H 0.966 49 C 0.954 79 H 0.945 49 6 C 3.981 -- 50 C 1.033 81 H 0.971 48 C 0.954 80 H 0.867 50 6 C 3.902 -- 51 N 1.410 59 C 1.257 49 C 1.033 51 7 N 3.034 -- 50 C 1.410 52 C 1.337 52 6 C 3.963 -- 53 N 1.525 51 N 1.337 82 H 0.954 53 7 N 3.009 -- 52 C 1.525 54 C 1.253 54 6 C 3.967 -- 55 C 1.289 53 N 1.253 59 C 1.233 55 6 C 3.963 -- 56 C 1.526 54 C 1.289 83 H 0.965 58 C 0.107 56 6 C 3.961 -- 55 C 1.526 57 C 1.337 84 H 0.966 57 6 C 3.977 -- 58 C 1.534 56 C 1.337 85 H 0.967 58 6 C 3.956 -- 57 C 1.534 59 C 1.281 86 H 0.962 55 C 0.107 59 6 C 3.986 -- 58 C 1.281 50 C 1.257 54 C 1.233 60 1 H 0.982 -- 24 C 0.902 61 1 H 0.996 -- 24 C 0.955 62 1 H 0.991 -- 25 C 0.949 63 1 H 0.991 -- 25 C 0.957 64 1 H 0.999 -- 28 C 0.955 65 1 H 0.997 -- 31 C 0.967 66 1 H 0.994 -- 32 C 0.967 67 1 H 0.995 -- 33 C 0.967 68 1 H 0.998 -- 34 C 0.966 69 1 H 0.994 -- 36 C 0.928 70 1 H 0.993 -- 36 C 0.955 71 1 H 0.992 -- 37 C 0.962 72 1 H 0.995 -- 37 C 0.967 73 1 H 0.999 -- 40 C 0.954 74 1 H 0.998 -- 43 C 0.969 75 1 H 0.996 -- 44 C 0.969 76 1 H 0.995 -- 45 C 0.968 77 1 H 0.998 -- 46 C 0.961 78 1 H 0.998 -- 48 C 0.966 79 1 H 0.997 -- 48 C 0.945 80 1 H 0.966 -- 49 C 0.867 81 1 H 0.999 -- 49 C 0.971 82 1 H 0.999 -- 52 C 0.954 83 1 H 0.995 -- 55 C 0.965 84 1 H 0.993 -- 56 C 0.966 85 1 H 0.995 -- 57 C 0.967 86 1 H 0.999 -- 58 C 0.962 87 7 N 3.324 -- 89 H 0.883 90 H 0.858 88 H 0.826 2 Mo 0.572 88 1 H 0.908 -- 87 N 0.826 89 1 H 0.925 -- 87 N 0.883 90 1 H 0.912 -- 87 N 0.858 91 7 N 3.484 -- 92 N 2.315 2 Mo 1.040 92 7 N 2.882 -- 91 N 2.315 2 Mo 0.468 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 2.640 -1.782 6.037 full: 2.309 -2.069 6.411 18.100 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -92.341 65.023 -21.171 -37.279 27.977 113.511 q+dip: -92.423 67.302 -25.228 -48.501 23.988 117.651 full: -93.431 62.879 -23.058 -51.862 25.286 116.488 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 752.7669342 center of mass at/Å : -4.7409238 1.7651467 3.6767127 moments of inertia/u·Å² : 0.5007971E+04 0.1008601E+05 0.1149471E+05 rotational constants/cm⁻¹ : 0.3366160E-02 0.1671388E-02 0.1466556E-02 * 93 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9921932 (max) 2 42 Mo 3 7 N 1.9708240 3 7 N 4 6 C 1.4419706 4 6 C 5 6 C 1.5312656 5 6 C 6 7 N 1.4716873 6 7 N 7 6 C 1.4643506 1 7 N 8 6 C 1.4445742 7 6 C 8 6 C 1.5362902 6 7 N 9 6 C 1.4747422 9 6 C 10 6 C 1.5435355 2 42 Mo 11 7 N 1.9636825 10 6 C 11 7 N 1.4379725 8 6 C 12 1 H 1.1008764 8 6 C 13 1 H 1.1025498 7 6 C 14 1 H 1.0942527 7 6 C 15 1 H 1.0987146 10 6 C 16 1 H 1.0960989 10 6 C 17 1 H 1.0971160 9 6 C 18 1 H 1.0930463 9 6 C 19 1 H 1.0941724 4 6 C 20 1 H 1.0998753 4 6 C 21 1 H 1.1038160 5 6 C 22 1 H 1.0910952 5 6 C 23 1 H 1.0965049 1 7 N 24 6 C 1.4377989 26 6 C 27 7 N 1.3349750 27 7 N 28 6 C 1.3360433 28 6 C 29 7 N 1.2986885 29 7 N 30 6 C 1.3618285 30 6 C 31 6 C 1.4003941 31 6 C 32 6 C 1.3759622 32 6 C 33 6 C 1.3973434 33 6 C 34 6 C 1.3734600 26 6 C 35 6 C 1.4155755 30 6 C 35 6 C 1.4252943 34 6 C 35 6 C 1.4088237 11 7 N 36 6 C 1.4259486 38 6 C 39 7 N 1.3368802 39 7 N 40 6 C 1.3250116 40 6 C 41 7 N 1.3098415 41 7 N 42 6 C 1.3654714 42 6 C 43 6 C 1.4014747 43 6 C 44 6 C 1.3765627 44 6 C 45 6 C 1.3956492 45 6 C 46 6 C 1.3743720 38 6 C 47 6 C 1.4208958 42 6 C 47 6 C 1.4275117 46 6 C 47 6 C 1.4079607 3 7 N 48 6 C 1.4364914 49 6 C 50 6 C 1.4890997 50 6 C 51 7 N 1.3305951 51 7 N 52 6 C 1.3325208 52 6 C 53 7 N 1.2991406 53 7 N 54 6 C 1.3554210 54 6 C 55 6 C 1.4052551 55 6 C 56 6 C 1.3710006 56 6 C 57 6 C 1.4001981 57 6 C 58 6 C 1.3707447 50 6 C 59 6 C 1.4178677 54 6 C 59 6 C 1.4250385 58 6 C 59 6 C 1.4095623 24 6 C 60 1 H 1.0913144 24 6 C 61 1 H 1.1044956 25 6 C 62 1 H 1.0946871 25 6 C 63 1 H 1.0934411 28 6 C 64 1 H 1.0860299 31 6 C 65 1 H 1.0780089 32 6 C 66 1 H 1.0783367 33 6 C 67 1 H 1.0789421 34 6 C 68 1 H 1.0787964 36 6 C 69 1 H 1.0977951 36 6 C 70 1 H 1.1006923 37 6 C 71 1 H 1.0908138 37 6 C 72 1 H 1.0883180 40 6 C 73 1 H 1.0855830 43 6 C 74 1 H 1.0794510 44 6 C 75 1 H 1.0787360 45 6 C 76 1 H 1.0786740 46 6 C 77 1 H 1.0784271 48 6 C 78 1 H 1.1006056 48 6 C 79 1 H 1.1032024 49 6 C 80 1 H 1.0950534 49 6 C 81 1 H 1.0897870 52 6 C 82 1 H 1.0856442 55 6 C 83 1 H 1.0781417 56 6 C 84 1 H 1.0786240 57 6 C 85 1 H 1.0786749 58 6 C 86 1 H 1.0793914 87 7 N 88 1 H 1.0257450 87 7 N 89 1 H 1.0120444 (min) 87 7 N 90 1 H 1.0209144 2 42 Mo 91 7 N 1.8549692 91 7 N 92 7 N 1.1350759 * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 39 1.0902509 1.1044956 1.0780089 6 C 6 C 25 1.4200455 1.5435355 1.3707447 1 H 7 N 3 1.0195679 1.0257450 1.0120444 6 C 7 N 21 1.3819978 1.4747422 1.2986885 7 N 7 N 1 1.1350759 1.1350759 1.1350759 7 N 42 Mo 4 1.9454172 1.9921932 1.8549692 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 15.82 17.15 26.87 31.85 35.94 44.24 eigval : 51.39 57.37 61.36 68.64 69.76 74.65 eigval : 77.11 87.39 90.63 94.74 108.99 119.94 eigval : 126.20 130.14 138.70 143.13 155.13 169.34 eigval : 175.02 179.54 187.19 190.29 197.62 209.07 eigval : 217.60 224.75 230.09 238.59 256.50 266.02 eigval : 272.74 280.91 285.29 287.88 307.58 317.35 eigval : 324.41 357.80 360.22 364.22 370.15 380.00 eigval : 382.94 387.68 398.89 413.07 420.23 426.92 eigval : 429.43 432.49 436.36 443.43 461.90 466.98 eigval : 476.81 480.72 483.39 490.20 494.94 496.35 eigval : 503.22 506.32 508.07 519.78 521.73 528.36 eigval : 533.02 540.91 549.36 564.22 568.51 576.27 eigval : 582.82 592.91 602.78 613.28 624.80 631.10 eigval : 635.23 645.58 721.48 728.28 737.10 740.49 eigval : 740.55 752.16 753.12 758.89 762.64 783.61 eigval : 801.88 806.45 807.34 824.96 838.18 845.47 eigval : 849.44 856.49 858.55 872.95 874.94 885.20 eigval : 887.65 892.81 893.78 894.61 896.13 900.15 eigval : 904.03 905.45 915.77 916.28 918.62 921.96 eigval : 941.49 947.59 952.67 984.71 991.98 996.20 eigval : 1001.04 1004.34 1017.32 1028.56 1041.40 1045.46 eigval : 1047.49 1050.08 1058.98 1068.19 1071.23 1073.23 eigval : 1075.56 1077.04 1079.62 1098.97 1112.98 1128.57 eigval : 1137.61 1141.50 1143.55 1146.86 1151.29 1164.76 eigval : 1172.88 1175.50 1179.72 1180.23 1183.10 1196.52 eigval : 1199.12 1202.74 1206.48 1207.49 1211.56 1219.66 eigval : 1224.96 1230.69 1235.75 1236.13 1240.52 1244.33 eigval : 1246.10 1246.80 1252.24 1253.49 1258.21 1273.35 eigval : 1274.64 1282.37 1289.88 1296.66 1300.71 1304.75 eigval : 1307.89 1315.15 1318.52 1325.59 1326.65 1329.05 eigval : 1330.12 1334.67 1339.18 1341.15 1346.82 1347.44 eigval : 1350.26 1353.20 1356.64 1363.39 1373.98 1380.34 eigval : 1409.75 1415.72 1421.92 1422.48 1427.21 1429.84 eigval : 1435.43 1443.69 1445.42 1451.52 1452.38 1453.14 eigval : 1457.78 1457.87 1459.34 1464.61 1473.56 1481.64 eigval : 1483.19 1495.68 1498.16 1503.28 1519.62 1527.12 eigval : 1531.51 1542.63 1571.82 1577.39 1589.44 2095.44 eigval : 2801.67 2805.06 2808.82 2812.64 2852.12 2865.69 eigval : 2867.64 2875.06 2892.08 2894.30 2896.89 2915.37 eigval : 2920.52 2924.97 2932.34 2943.48 2951.56 2957.87 eigval : 2964.23 2977.74 2987.39 2990.72 2991.99 2994.90 eigval : 3003.27 3007.19 3018.28 3080.52 3090.26 3090.99 eigval : 3093.36 3098.14 3099.18 3100.00 3105.39 3106.81 eigval : 3108.46 3113.70 3115.55 3189.09 3330.70 3463.04 reduced masses (amu) 1: 19.81 2: 17.87 3: 14.54 4: 16.21 5: 19.37 6: 21.42 7: 12.85 8: 12.91 9: 11.72 10: 11.45 11: 11.25 12: 18.63 13: 12.44 14: 13.74 15: 14.28 16: 11.16 17: 11.56 18: 13.26 19: 13.71 20: 15.14 21: 17.12 22: 15.21 23: 14.24 24: 11.90 25: 19.61 26: 16.44 27: 15.79 28: 16.55 29: 18.53 30: 15.31 31: 12.60 32: 13.25 33: 13.44 34: 11.40 35: 11.34 36: 18.48 37: 10.20 38: 10.48 39: 12.26 40: 12.27 41: 20.52 42: 16.48 43: 13.61 44: 14.96 45: 11.93 46: 11.98 47: 16.61 48: 15.54 49: 15.47 50: 9.00 51: 12.90 52: 11.59 53: 8.91 54: 10.87 55: 17.33 56: 9.92 57: 10.26 58: 13.83 59: 9.93 60: 10.90 61: 10.56 62: 10.38 63: 10.09 64: 10.18 65: 11.05 66: 10.70 67: 10.75 68: 10.86 69: 11.15 70: 14.39 71: 11.29 72: 12.16 73: 12.42 74: 12.56 75: 16.00 76: 22.76 77: 12.86 78: 16.60 79: 12.13 80: 14.20 81: 13.97 82: 10.51 83: 11.43 84: 12.09 85: 10.21 86: 11.23 87: 10.69 88: 9.79 89: 5.62 90: 10.23 91: 9.87 92: 4.02 93: 10.69 94: 10.47 95: 10.38 96: 10.50 97: 11.11 98: 4.35 99: 5.99 100: 7.52 101: 7.26 102: 6.26 103: 11.33 104: 11.37 105: 11.35 106: 5.10 107: 6.27 108: 3.65 109: 3.82 110: 6.21 111: 3.63 112: 8.70 113: 9.18 114: 6.71 115: 6.05 116: 8.31 117: 3.99 118: 5.48 119: 3.98 120: 9.16 121: 4.44 122: 7.09 123: 3.50 124: 3.53 125: 8.72 126: 3.42 127: 9.54 128: 8.03 129: 8.50 130: 9.55 131: 7.77 132: 8.80 133: 9.81 134: 7.55 135: 8.21 136: 7.94 137: 8.47 138: 9.32 139: 9.05 140: 7.50 141: 8.66 142: 8.89 143: 8.08 144: 6.25 145: 7.71 146: 6.34 147: 8.05 148: 5.80 149: 6.88 150: 6.19 151: 5.42 152: 5.56 153: 5.26 154: 5.33 155: 5.67 156: 4.84 157: 3.07 158: 4.82 159: 3.09 160: 3.61 161: 5.47 162: 8.46 163: 7.77 164: 6.76 165: 8.42 166: 9.35 167: 4.78 168: 5.13 169: 5.18 170: 5.04 171: 4.54 172: 4.81 173: 5.04 174: 5.20 175: 5.41 176: 5.73 177: 5.37 178: 4.81 179: 5.36 180: 6.31 181: 5.60 182: 3.97 183: 3.99 184: 4.02 185: 9.37 186: 5.47 187: 4.84 188: 4.00 189: 7.02 190: 4.46 191: 9.35 192: 7.48 193: 7.76 194: 4.04 195: 4.76 196: 5.84 197: 8.26 198: 6.45 199: 7.06 200: 9.12 201: 9.27 202: 10.91 203: 10.23 204: 10.09 205: 4.56 206: 6.75 207: 7.75 208: 9.00 209: 4.31 210: 5.69 211: 8.57 212: 3.10 213: 6.16 214: 5.67 215: 3.04 216: 2.35 217: 1.97 218: 5.01 219: 6.36 220: 2.20 221: 2.00 222: 3.59 223: 2.38 224: 2.61 225: 10.00 226: 10.78 227: 10.99 228: 11.32 229: 11.59 230: 11.69 231: 11.44 232: 11.52 233: 11.53 234: 13.99 235: 1.82 236: 1.80 237: 1.71 238: 1.86 239: 1.69 240: 1.58 241: 1.54 242: 1.58 243: 1.73 244: 1.73 245: 1.81 246: 1.74 247: 1.63 248: 1.68 249: 1.92 250: 1.76 251: 1.72 252: 1.55 253: 1.74 254: 1.72 255: 1.72 256: 1.74 257: 1.76 258: 1.78 259: 1.76 260: 1.76 261: 1.75 262: 1.79 263: 1.77 264: 1.77 265: 1.78 266: 1.79 267: 1.81 268: 1.86 269: 1.86 270: 1.85 271: 1.91 272: 1.90 273: 1.90 274: 1.92 275: 1.74 276: 1.75 IR intensities (km·mol⁻¹) 1: 0.57 2: 24.20 3: 43.29 4:104.25 5: 5.32 6: 48.46 7: 17.48 8: 63.51 9: 5.92 10: 60.76 11: 75.47 12: 7.56 13:491.55 14: 9.57 15: 36.37 16: 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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 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 270 : : # 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 15.82 -2.11673 ( 0.99%) -1.39738 ( 99.01%) -1.40452 2 17.15 -2.06913 ( 1.36%) -1.37356 ( 98.64%) -1.38305 3 26.87 -1.80317 ( 7.70%) -1.24048 ( 92.30%) -1.28381 4 31.85 -1.70274 ( 14.13%) -1.19018 ( 85.87%) -1.26260 5 35.94 -1.63126 ( 21.07%) -1.15436 ( 78.93%) -1.25483 6 44.24 -1.50852 ( 38.00%) -1.09280 ( 62.00%) -1.25076 7 51.39 -1.42018 ( 52.73%) -1.04844 ( 47.27%) -1.24447 8 57.37 -1.35530 ( 63.41%) -1.01581 ( 36.59%) -1.23109 9 61.36 -1.31575 ( 69.40%) -0.99590 ( 30.60%) -1.21787 10 68.64 -1.24981 ( 78.03%) -0.96266 ( 21.97%) -1.18673 11 69.76 -1.24037 ( 79.12%) -0.95790 ( 20.88%) -1.18138 12 74.65 -1.20061 ( 83.24%) -0.93782 ( 16.76%) -1.15658 13 77.11 -1.18157 ( 84.98%) -0.92819 ( 15.02%) -1.14352 14 87.39 -1.10839 ( 90.32%) -0.89112 ( 9.68%) -1.08737 15 90.63 -1.08715 ( 91.52%) -0.88034 ( 8.48%) -1.06962 16 94.74 -1.06133 ( 92.80%) -0.86721 ( 7.20%) -1.04735 17 108.99 -0.97995 ( 95.76%) -0.82570 ( 4.24%) -0.97341 18 119.94 -0.92466 ( 97.07%) -0.79734 ( 2.93%) -0.92092 19 126.20 -0.89537 ( 97.60%) -0.78226 ( 2.40%) -0.89265 20 130.14 -0.87774 ( 97.87%) -0.77316 ( 2.13%) -0.87551 21 138.70 -0.84130 ( 98.34%) -0.75430 ( 1.66%) -0.83986 22 143.13 -0.82337 ( 98.53%) -0.74498 ( 1.47%) -0.82222 23 155.13 -0.77768 ( 98.93%) -0.72113 ( 1.07%) -0.77707 24 169.34 -0.72832 ( 99.25%) -0.69517 ( 0.75%) -0.72807 25 175.02 -0.70987 ( 99.34%) -0.68540 ( 0.66%) -0.70970 26 179.54 -0.69564 ( 99.40%) -0.67784 ( 0.60%) -0.69553 27 187.19 -0.67247 ( 99.49%) -0.66548 ( 0.51%) -0.67243 28 190.29 -0.66339 ( 99.53%) -0.66062 ( 0.47%) -0.66338 29 197.62 -0.64255 ( 99.59%) -0.64941 ( 0.41%) -0.64258 30 209.07 -0.61173 ( 99.67%) -0.63272 ( 0.33%) -0.61179 31 217.60 -0.59002 ( 99.72%) -0.62088 ( 0.28%) -0.59010 32 224.75 -0.57259 ( 99.76%) -0.61130 ( 0.24%) -0.57268 33 230.09 -0.56000 ( 99.78%) -0.60435 ( 0.22%) -0.56010 34 238.59 -0.54066 ( 99.81%) -0.59360 ( 0.19%) -0.54076 35 256.50 -0.50252 ( 99.86%) -0.57216 ( 0.14%) -0.50262 36 266.02 -0.48358 ( 99.88%) -0.56137 ( 0.12%) -0.48368 37 272.74 -0.47072 ( 99.89%) -0.55398 ( 0.11%) -0.47081 38 280.91 -0.45561 ( 99.90%) -0.54523 ( 0.10%) -0.45570 39 285.29 -0.44774 ( 99.91%) -0.54065 ( 0.09%) -0.44783 40 287.88 -0.44317 ( 99.91%) -0.53797 ( 0.09%) -0.44326 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.952E+19 26480.771 167.722 163.373 ROT 0.582E+08 888.752 2.981 38.512 INT 0.554E+27 27369.523 170.703 201.885 TR 0.200E+29 1481.254 4.968 45.714 TOT 28850.7769 175.6712 247.5996 1035.9567 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.459766E-01 0.775492E+00 0.117643E+00 0.657849E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -138.123936134703 Eh :: ::.................................................:: :: total energy -138.781785418263 Eh :: :: zero point energy 0.729515198565 Eh :: :: G(RRHO) w/o ZPVE -0.071665915005 Eh :: :: G(RRHO) contrib. 0.657849283560 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -138.781785418263 Eh | | TOTAL ENTHALPY -138.006293580180 Eh | | TOTAL FREE ENERGY -138.123936134703 Eh | | GRADIENT NORM 0.000672777845 Eh/α | | HOMO-LUMO GAP 0.034181440845 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:46:32.668 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 40.299 sec * cpu-time: 0 d, 0 h, 5 min, 16.218 sec * ratio c/w: 7.847 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.079 sec * cpu-time: 0 d, 0 h, 0 min, 0.608 sec * ratio c/w: 7.688 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 14.480 sec * cpu-time: 0 d, 0 h, 1 min, 55.732 sec * ratio c/w: 7.992 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 25.588 sec * cpu-time: 0 d, 0 h, 3 min, 18.796 sec * ratio c/w: 7.769 speedup