----------------------------------------------------------- | ===================== | | 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 09:45:51.751 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 1 --ohess -- orca.xyz hostname : node309 coordinate file : orca.xyz omp threads : 8 molecular fragmentation (1/2 indicates fragments): 111111111111111111111111111111111111111111122222222221111111111111111111 11111111122222111111111111 # atoms in fragment 1/2: 83 15 fragment masses (1/2) : 739.63 129.14 CMA distance (Bohr) : 7.617 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 278 : : # atomic orbitals 277 : : # shells 157 : : # electrons 297 : : 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 -167.3005287 -0.167301E+03 0.973E-05 0.41 0.0 T 2 -167.3005287 0.136885E-08 0.185E-04 0.41 54.7 T 3 -167.3005287 -0.161432E-08 0.454E-05 0.41 222.4 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8068992 -21.9568 ... ... ... ... 143 2.0000 -0.4092765 -11.1370 144 2.0000 -0.4057064 -11.0398 145 2.0000 -0.4017861 -10.9332 146 2.0000 -0.4004642 -10.8972 147 2.0000 -0.3991625 -10.8618 148 2.0000 -0.3922902 -10.6748 149 0.9996 -0.3680064 -10.0140 (HOMO) 150 0.0004 -0.3529908 -9.6054 (LUMO) 151 -0.3439421 -9.3591 152 -0.3393206 -9.2334 153 -0.3251308 -8.8473 154 -0.3113076 -8.4711 ... ... ... 277 1.6494438 44.8837 ------------------------------------------------------------- HL-Gap 0.0150156 Eh 0.4086 eV Fermi-level -0.3703232 Eh -10.0770 eV SCC (total) 0 d, 0 h, 0 min, 0.146 sec SCC setup ... 0 min, 0.005 sec ( 3.135%) Dispersion ... 0 min, 0.004 sec ( 2.909%) classical contributions ... 0 min, 0.001 sec ( 0.446%) integral evaluation ... 0 min, 0.019 sec ( 13.185%) iterations ... 0 min, 0.050 sec ( 34.339%) molecular gradient ... 0 min, 0.065 sec ( 44.849%) printout ... 0 min, 0.002 sec ( 1.111%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -165.303481055857 Eh :: :: total w/o Gsasa/hb -165.260930967325 Eh :: :: gradient norm 0.106752986379 Eh/a0 :: :: HOMO-LUMO gap 0.408596394915 eV :: ::.................................................:: :: SCC energy -167.300528701963 Eh :: :: -> isotropic ES 0.304073688106 Eh :: :: -> anisotropic ES -0.007278889656 Eh :: :: -> anisotropic XC 0.105402321431 Eh :: :: -> dispersion -0.157840809683 Eh :: :: -> Gsolv -0.106109732261 Eh :: :: -> Gelec -0.063559643728 Eh :: :: -> Gsasa -0.047073968405 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.985065966147 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000433957 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 294 : : ANC micro-cycles 20 : : degrees of freedom 288 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0377064627069070E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010481 0.010515 0.010630 0.010664 0.010732 0.010823 0.010982 0.011095 0.011220 0.011366 0.011490 Highest eigenvalues 2.131903 2.132960 2.138322 2.160069 2.305531 2.312655 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -167.3005287 -0.167301E+03 0.462E-05 0.41 0.0 T 2 -167.3005287 0.234252E-09 0.941E-05 0.41 107.3 T 3 -167.3005287 -0.275406E-09 0.170E-05 0.41 594.7 T SCC iter. ... 0 min, 0.043 sec gradient ... 0 min, 0.065 sec * total energy : -165.3034811 Eh change -0.7230483E-10 Eh gradient norm : 0.1067520 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4332864 α lambda -0.2784456E-01 maximum displ.: 0.1402302 α in ANC's #57, #22, #69, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -167.4105225 -0.167411E+03 0.321E-01 0.43 0.0 T 2 -167.4052097 0.531280E-02 0.509E-01 0.45 1.0 T 3 -167.4122625 -0.705273E-02 0.189E-01 0.45 1.0 T 4 -167.4124152 -0.152774E-03 0.116E-01 0.44 1.0 T 5 -167.4124730 -0.577717E-04 0.241E-02 0.45 1.0 T 6 -167.4124943 -0.213189E-04 0.135E-02 0.44 1.0 T 7 -167.4124983 -0.397067E-05 0.811E-03 0.45 1.2 T 8 -167.4124998 -0.149531E-05 0.583E-03 0.45 1.7 T 9 -167.4125019 -0.209907E-05 0.228E-03 0.45 4.4 T 10 -167.4125021 -0.158353E-06 0.852E-04 0.45 11.9 T 11 -167.4125021 -0.191828E-07 0.469E-04 0.45 21.5 T SCC iter. ... 0 min, 0.147 sec gradient ... 0 min, 0.065 sec * total energy : -165.3228757 Eh change -0.1939463E-01 Eh gradient norm : 0.0467293 Eh/α predicted -0.1654012E-01 ( -14.72%) displ. norm : 0.4946940 α lambda -0.1263391E-01 maximum displ.: 0.1547461 α in ANC's #57, #40, #62, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -167.4873790 -0.167487E+03 0.267E-01 0.52 0.0 T 2 -167.4813683 0.601069E-02 0.443E-01 0.47 1.0 T 3 -167.4895228 -0.815444E-02 0.142E-01 0.51 1.0 T 4 -167.4896173 -0.945150E-04 0.725E-02 0.51 1.0 T 5 -167.4896397 -0.224276E-04 0.229E-02 0.50 1.0 T 6 -167.4896498 -0.101112E-04 0.123E-02 0.51 1.0 T 7 -167.4896565 -0.670882E-05 0.579E-03 0.51 1.7 T 8 -167.4896576 -0.108863E-05 0.288E-03 0.51 3.5 T 9 -167.4896577 -0.120063E-06 0.207E-03 0.51 4.9 T 10 -167.4896578 -0.100007E-06 0.943E-04 0.51 10.7 T 11 -167.4896579 -0.175905E-07 0.554E-04 0.51 18.2 T SCC iter. ... 0 min, 0.148 sec gradient ... 0 min, 0.065 sec * total energy : -165.3293825 Eh change -0.6506866E-02 Eh gradient norm : 0.0275675 Eh/α predicted -0.7862875E-02 ( 20.84%) displ. norm : 0.4341412 α lambda -0.5048893E-02 maximum displ.: 0.1669524 α in ANC's #22, #57, #15, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -167.4915487 -0.167492E+03 0.353E-01 0.44 0.0 T 2 -167.4843265 0.722222E-02 0.614E-01 0.56 1.0 T 3 -167.4950274 -0.107009E-01 0.119E-01 0.47 1.0 T 4 -167.4944892 0.538129E-03 0.119E-01 0.45 1.0 T 5 -167.4951454 -0.656153E-03 0.411E-02 0.46 1.0 T 6 -167.4951944 -0.489841E-04 0.184E-02 0.46 1.0 T 7 -167.4952180 -0.236562E-04 0.779E-03 0.46 1.3 T 8 -167.4952183 -0.292603E-06 0.825E-03 0.46 1.2 T 9 -167.4952201 -0.175120E-05 0.254E-03 0.46 4.0 T 10 -167.4952202 -0.145316E-06 0.983E-04 0.46 10.3 T 11 -167.4952203 -0.600938E-07 0.491E-04 0.46 20.6 T SCC iter. ... 0 min, 0.149 sec gradient ... 0 min, 0.066 sec * total energy : -165.3300838 Eh change -0.7012925E-03 Eh gradient norm : 0.0375998 Eh/α predicted -0.3000259E-02 ( 327.82%) displ. norm : 0.3154126 α lambda -0.5204505E-02 maximum displ.: 0.1180775 α in ANC's #21, #15, #39, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -167.4853196 -0.167485E+03 0.221E-01 0.55 0.0 T 2 -167.4836935 0.162615E-02 0.433E-01 0.54 1.0 T 3 -167.4859978 -0.230434E-02 0.665E-02 0.54 1.0 T 4 -167.4856885 0.309303E-03 0.710E-02 0.54 1.0 T 5 -167.4860318 -0.343282E-03 0.180E-02 0.54 1.0 T 6 -167.4860374 -0.560951E-05 0.980E-03 0.54 1.0 T 7 -167.4860378 -0.389108E-06 0.632E-03 0.54 1.6 T 8 -167.4860382 -0.443327E-06 0.225E-03 0.54 4.5 T 9 -167.4860383 -0.689808E-07 0.131E-03 0.54 7.7 T 10 -167.4860383 -0.104831E-07 0.815E-04 0.54 12.4 T 11 -167.4860383 -0.173422E-07 0.321E-04 0.54 31.4 T SCC iter. ... 0 min, 0.148 sec gradient ... 0 min, 0.065 sec * total energy : -165.3325494 Eh change -0.2465515E-02 Eh gradient norm : 0.0146416 Eh/α predicted -0.2861151E-02 ( 16.05%) displ. norm : 0.3240776 α lambda -0.1927304E-02 maximum displ.: 0.1410036 α in ANC's #11, #15, #22, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -167.4786767 -0.167479E+03 0.176E-01 0.55 0.0 T 2 -167.4783910 0.285690E-03 0.304E-01 0.55 1.0 T 3 -167.4788480 -0.456996E-03 0.481E-02 0.55 1.0 T 4 -167.4788120 0.359419E-04 0.506E-02 0.55 1.0 T 5 -167.4788545 -0.424733E-04 0.162E-02 0.56 1.0 T 6 -167.4788579 -0.340170E-05 0.425E-03 0.56 2.4 T 7 -167.4788580 -0.128811E-06 0.353E-03 0.56 2.9 T 8 -167.4788581 -0.582614E-07 0.189E-03 0.56 5.3 T 9 -167.4788582 -0.546702E-07 0.810E-04 0.56 12.5 T 10 -167.4788582 -0.753369E-08 0.419E-04 0.56 24.1 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.065 sec * total energy : -165.3333541 Eh change -0.8047772E-03 Eh gradient norm : 0.0176803 Eh/α predicted -0.1064868E-02 ( 32.32%) displ. norm : 0.4024903 α lambda -0.1886968E-02 maximum displ.: 0.2118407 α in ANC's #15, #21, #20, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -167.4871899 -0.167487E+03 0.105E-01 0.59 0.0 T 2 -167.4871745 0.153483E-04 0.966E-02 0.59 1.0 T 3 -167.4872602 -0.856408E-04 0.637E-02 0.58 1.0 T 4 -167.4872670 -0.680982E-05 0.450E-02 0.58 1.0 T 5 -167.4872816 -0.145936E-04 0.934E-03 0.58 1.1 T 6 -167.4872830 -0.142192E-05 0.369E-03 0.58 2.7 T 7 -167.4872828 0.225539E-06 0.404E-03 0.58 2.5 T 8 -167.4872833 -0.568340E-06 0.138E-03 0.58 7.3 T 9 -167.4872833 -0.213333E-07 0.857E-04 0.58 11.8 T 10 -167.4872834 -0.635663E-08 0.507E-04 0.58 19.9 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.066 sec * total energy : -165.3343589 Eh change -0.1004725E-02 Eh gradient norm : 0.0145183 Eh/α predicted -0.1096328E-02 ( 9.12%) displ. norm : 0.4186530 α lambda -0.1356679E-02 maximum displ.: 0.2209449 α in ANC's #15, #21, #11, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -167.4884248 -0.167488E+03 0.124E-01 0.58 0.0 T 2 -167.4880274 0.397380E-03 0.196E-01 0.60 1.0 T 3 -167.4886753 -0.647923E-03 0.487E-02 0.59 1.0 T 4 -167.4886379 0.373582E-04 0.469E-02 0.59 1.0 T 5 -167.4886829 -0.449152E-04 0.110E-02 0.59 1.0 T 6 -167.4886849 -0.201120E-05 0.428E-03 0.59 2.4 T 7 -167.4886852 -0.351698E-06 0.186E-03 0.59 5.4 T 8 -167.4886852 0.741414E-08 0.213E-03 0.59 4.7 T 9 -167.4886854 -0.140710E-06 0.827E-04 0.59 12.2 T 10 -167.4886854 -0.156593E-07 0.274E-04 0.59 36.9 T SCC iter. ... 0 min, 0.135 sec gradient ... 0 min, 0.066 sec * total energy : -165.3352857 Eh change -0.9268675E-03 Eh gradient norm : 0.0084661 Eh/α predicted -0.7972330E-03 ( -13.99%) displ. norm : 0.4201006 α lambda -0.7503092E-03 maximum displ.: 0.2349527 α in ANC's #15, #21, #4, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -167.4884522 -0.167488E+03 0.852E-02 0.59 0.0 T 2 -167.4883248 0.127452E-03 0.122E-01 0.60 1.0 T 3 -167.4885425 -0.217724E-03 0.371E-02 0.59 1.0 T 4 -167.4884962 0.462583E-04 0.337E-02 0.59 1.0 T 5 -167.4885448 -0.485870E-04 0.101E-02 0.59 1.0 T 6 -167.4885459 -0.109169E-05 0.319E-03 0.59 3.2 T 7 -167.4885465 -0.536197E-06 0.128E-03 0.59 7.9 T 8 -167.4885465 -0.164592E-07 0.101E-03 0.59 10.0 T 9 -167.4885465 -0.246689E-07 0.836E-04 0.59 12.1 T 10 -167.4885465 -0.588861E-08 0.242E-04 0.59 41.8 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.066 sec * total energy : -165.3358372 Eh change -0.5514471E-03 Eh gradient norm : 0.0054153 Eh/α predicted -0.4413644E-03 ( -19.96%) displ. norm : 0.3775386 α lambda -0.4917601E-03 maximum displ.: 0.2064632 α in ANC's #15, #4, #21, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -167.4902550 -0.167490E+03 0.608E-02 0.60 0.0 T 2 -167.4902438 0.111431E-04 0.645E-02 0.60 1.0 T 3 -167.4902678 -0.239188E-04 0.380E-02 0.60 1.0 T 4 -167.4902630 0.474452E-05 0.229E-02 0.60 1.0 T 5 -167.4902717 -0.869855E-05 0.502E-03 0.60 2.0 T 6 -167.4902721 -0.381095E-06 0.269E-03 0.60 3.7 T 7 -167.4902722 -0.637643E-07 0.119E-03 0.60 8.5 T 8 -167.4902722 -0.197208E-07 0.558E-04 0.60 18.1 T 9 -167.4902722 -0.906726E-08 0.370E-04 0.60 27.3 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.066 sec * total energy : -165.3362042 Eh change -0.3670714E-03 Eh gradient norm : 0.0045842 Eh/α predicted -0.2809322E-03 ( -23.47%) displ. norm : 0.3441685 α lambda -0.3690061E-03 maximum displ.: 0.1747203 α in ANC's #4, #15, #8, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -167.4913500 -0.167491E+03 0.517E-02 0.60 0.0 T 2 -167.4913424 0.764028E-05 0.371E-02 0.60 1.0 T 3 -167.4913261 0.162662E-04 0.464E-02 0.60 1.0 T 4 -167.4913561 -0.299937E-04 0.220E-02 0.60 1.0 T 5 -167.4913636 -0.747211E-05 0.389E-03 0.60 2.6 T 6 -167.4913639 -0.291264E-06 0.190E-03 0.60 5.3 T 7 -167.4913639 -0.627107E-07 0.127E-03 0.60 7.9 T 8 -167.4913640 -0.246505E-07 0.839E-04 0.60 12.0 T 9 -167.4913640 -0.693592E-08 0.271E-04 0.60 37.2 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.066 sec * total energy : -165.3364881 Eh change -0.2838454E-03 Eh gradient norm : 0.0041718 Eh/α predicted -0.2063584E-03 ( -27.30%) displ. norm : 0.3573994 α lambda -0.3274911E-03 maximum displ.: 0.1953409 α in ANC's #4, #15, #8, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -167.4917309 -0.167492E+03 0.567E-02 0.61 0.0 T 2 -167.4917042 0.267384E-04 0.478E-02 0.60 1.0 T 3 -167.4917292 -0.250140E-04 0.380E-02 0.61 1.0 T 4 -167.4917498 -0.205657E-04 0.314E-02 0.60 1.0 T 5 -167.4917555 -0.573062E-05 0.542E-03 0.60 1.9 T 6 -167.4917562 -0.673190E-06 0.220E-03 0.60 4.6 T 7 -167.4917563 -0.123470E-06 0.128E-03 0.60 7.9 T 8 -167.4917563 -0.999324E-08 0.905E-04 0.60 11.2 T 9 -167.4917563 -0.141545E-07 0.339E-04 0.60 29.8 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.066 sec * total energy : -165.3367402 Eh change -0.2520831E-03 Eh gradient norm : 0.0041774 Eh/α predicted -0.1846623E-03 ( -26.75%) displ. norm : 0.3536548 α lambda -0.2740967E-03 maximum displ.: 0.1987370 α in ANC's #4, #15, #8, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -167.4912782 -0.167491E+03 0.594E-02 0.60 0.0 T 2 -167.4912456 0.325275E-04 0.581E-02 0.60 1.0 T 3 -167.4912917 -0.460659E-04 0.336E-02 0.60 1.0 T 4 -167.4912983 -0.656740E-05 0.337E-02 0.60 1.0 T 5 -167.4913038 -0.553470E-05 0.493E-03 0.60 2.0 T 6 -167.4913044 -0.569432E-06 0.246E-03 0.60 4.1 T 7 -167.4913046 -0.184353E-06 0.124E-03 0.60 8.1 T 8 -167.4913046 -0.754324E-08 0.807E-04 0.60 12.5 T 9 -167.4913046 -0.106321E-07 0.381E-04 0.60 26.5 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.066 sec * total energy : -165.3369521 Eh change -0.2119126E-03 Eh gradient norm : 0.0041596 Eh/α predicted -0.1541921E-03 ( -27.24%) displ. norm : 0.3493195 α lambda -0.2355308E-03 maximum displ.: 0.1982924 α in ANC's #4, #13, #15, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -167.4907557 -0.167491E+03 0.585E-02 0.59 0.0 T 2 -167.4907409 0.148246E-04 0.532E-02 0.60 1.0 T 3 -167.4907612 -0.203414E-04 0.342E-02 0.60 1.0 T 4 -167.4907659 -0.467100E-05 0.325E-02 0.60 1.0 T 5 -167.4907711 -0.517017E-05 0.334E-03 0.60 3.0 T 6 -167.4907713 -0.261998E-06 0.197E-03 0.60 5.1 T 7 -167.4907714 -0.109857E-06 0.116E-03 0.60 8.7 T 8 -167.4907715 -0.107029E-07 0.638E-04 0.60 15.8 T 9 -167.4907715 -0.455179E-08 0.404E-04 0.60 25.0 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.066 sec * total energy : -165.3371365 Eh change -0.1844521E-03 Eh gradient norm : 0.0042205 Eh/α predicted -0.1321410E-03 ( -28.36%) displ. norm : 0.3598443 α lambda -0.2206975E-03 maximum displ.: 0.2055514 α in ANC's #4, #13, #1, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -167.4902804 -0.167490E+03 0.608E-02 0.59 0.0 T 2 -167.4902608 0.196287E-04 0.503E-02 0.59 1.0 T 3 -167.4902730 -0.121688E-04 0.418E-02 0.59 1.0 T 4 -167.4902909 -0.179740E-04 0.357E-02 0.59 1.0 T 5 -167.4902968 -0.587501E-05 0.242E-03 0.59 4.2 T 6 -167.4902970 -0.143433E-06 0.187E-03 0.59 5.4 T 7 -167.4902971 -0.117833E-06 0.116E-03 0.59 8.7 T 8 -167.4902971 -0.994135E-08 0.555E-04 0.59 18.2 T 9 -167.4902971 -0.700805E-08 0.319E-04 0.59 31.7 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.066 sec * total energy : -165.3373080 Eh change -0.1714766E-03 Eh gradient norm : 0.0039766 Eh/α predicted -0.1246384E-03 ( -27.31%) displ. norm : 0.3609517 α lambda -0.1938880E-03 maximum displ.: 0.2081751 α in ANC's #4, #13, #8, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -167.4902474 -0.167490E+03 0.617E-02 0.58 0.0 T 2 -167.4902339 0.134821E-04 0.475E-02 0.58 1.0 T 3 -167.4902372 -0.323971E-05 0.471E-02 0.58 1.0 T 4 -167.4902525 -0.153428E-04 0.255E-02 0.58 1.0 T 5 -167.4902648 -0.123069E-04 0.371E-03 0.58 2.7 T 6 -167.4902651 -0.302516E-06 0.191E-03 0.58 5.3 T 7 -167.4902652 -0.515007E-07 0.121E-03 0.58 8.3 T 8 -167.4902652 -0.111590E-07 0.767E-04 0.58 13.2 T 9 -167.4902652 -0.101600E-07 0.208E-04 0.58 48.6 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.066 sec * total energy : -165.3374558 Eh change -0.1478134E-03 Eh gradient norm : 0.0037590 Eh/α predicted -0.1095781E-03 ( -25.87%) displ. norm : 0.3362306 α lambda -0.1570151E-03 maximum displ.: 0.1981743 α in ANC's #4, #13, #8, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -167.4906884 -0.167491E+03 0.573E-02 0.58 0.0 T 2 -167.4906737 0.146669E-04 0.485E-02 0.58 1.0 T 3 -167.4906856 -0.118688E-04 0.457E-02 0.58 1.0 T 4 -167.4906864 -0.859151E-06 0.204E-02 0.58 1.0 T 5 -167.4907031 -0.167317E-04 0.370E-03 0.58 2.7 T 6 -167.4907034 -0.257509E-06 0.196E-03 0.58 5.2 T 7 -167.4907034 -0.429969E-07 0.126E-03 0.58 8.0 T 8 -167.4907035 -0.151068E-07 0.652E-04 0.58 15.5 T 9 -167.4907035 -0.765482E-08 0.203E-04 0.58 49.7 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.066 sec * total energy : -165.3375759 Eh change -0.1200450E-03 Eh gradient norm : 0.0035011 Eh/α predicted -0.8738501E-04 ( -27.21%) displ. norm : 0.3271635 α lambda -0.1429206E-03 maximum displ.: 0.1936150 α in ANC's #4, #13, #8, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -167.4914723 -0.167491E+03 0.549E-02 0.57 0.0 T 2 -167.4914657 0.658391E-05 0.458E-02 0.58 1.0 T 3 -167.4914760 -0.102785E-04 0.402E-02 0.57 1.0 T 4 -167.4914742 0.183763E-05 0.117E-02 0.57 1.0 T 5 -167.4914849 -0.107824E-04 0.498E-03 0.57 2.0 T 6 -167.4914852 -0.285797E-06 0.170E-03 0.57 5.9 T 7 -167.4914852 -0.266702E-07 0.106E-03 0.57 9.5 T 8 -167.4914853 -0.178989E-07 0.684E-04 0.57 14.8 T 9 -167.4914853 -0.886948E-08 0.192E-04 0.57 52.5 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.066 sec * total energy : -165.3376872 Eh change -0.1113115E-03 Eh gradient norm : 0.0033397 Eh/α predicted -0.7911199E-04 ( -28.93%) displ. norm : 0.3276421 α lambda -0.1428121E-03 maximum displ.: 0.1903962 α in ANC's #4, #8, #2, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -167.4925757 -0.167493E+03 0.511E-02 0.58 0.0 T 2 -167.4925718 0.397823E-05 0.433E-02 0.58 1.0 T 3 -167.4925763 -0.451745E-05 0.372E-02 0.58 1.0 T 4 -167.4925793 -0.305428E-05 0.876E-03 0.58 1.2 T 5 -167.4925834 -0.409154E-05 0.405E-03 0.58 2.5 T 6 -167.4925836 -0.135145E-06 0.163E-03 0.58 6.2 T 7 -167.4925836 -0.297034E-07 0.827E-04 0.58 12.2 T 8 -167.4925836 -0.948626E-08 0.590E-04 0.58 17.1 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.066 sec * total energy : -165.3377970 Eh change -0.1098552E-03 Eh gradient norm : 0.0040027 Eh/α predicted -0.7907354E-04 ( -28.02%) displ. norm : 0.3363681 α lambda -0.1425135E-03 maximum displ.: 0.1879054 α in ANC's #4, #8, #2, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -167.4927920 -0.167493E+03 0.477E-02 0.58 0.0 T 2 -167.4927925 -0.543667E-06 0.368E-02 0.58 1.0 T 3 -167.4927928 -0.251831E-06 0.352E-02 0.58 1.0 T 4 -167.4927952 -0.236625E-05 0.984E-03 0.58 1.0 T 5 -167.4927972 -0.207128E-05 0.255E-03 0.58 4.0 T 6 -167.4927972 -0.166804E-07 0.157E-03 0.58 6.4 T 7 -167.4927973 -0.467272E-07 0.122E-03 0.58 8.3 T 8 -167.4927973 -0.917967E-08 0.321E-04 0.58 31.5 T 9 -167.4927973 -0.255858E-08 0.164E-04 0.58 61.5 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.066 sec * total energy : -165.3379111 Eh change -0.1140909E-03 Eh gradient norm : 0.0042951 Eh/α predicted -0.7932180E-04 ( -30.47%) displ. norm : 0.3904561 α lambda -0.1612977E-03 maximum displ.: 0.2075048 α in ANC's #4, #8, #3, ... * RMSD in coord.: 0.5078609 α energy gain -0.3443007E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9143043787808804E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010073 0.010205 0.010252 0.010357 0.010569 0.010606 0.010830 0.010839 0.011107 0.011163 0.011434 Highest eigenvalues 2.250471 2.255084 2.257180 2.289232 2.403430 2.407278 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -167.4935388 -0.167494E+03 0.513E-02 0.59 0.0 T 2 -167.4935372 0.154008E-05 0.406E-02 0.59 1.0 T 3 -167.4935378 -0.522771E-06 0.385E-02 0.59 1.0 T 4 -167.4935424 -0.463560E-05 0.175E-02 0.59 1.0 T 5 -167.4935456 -0.321251E-05 0.311E-03 0.59 3.2 T 6 -167.4935458 -0.154553E-06 0.147E-03 0.59 6.9 T 7 -167.4935458 -0.365018E-07 0.142E-03 0.59 7.1 T 8 -167.4935458 -0.128748E-07 0.364E-04 0.59 27.8 T 9 -167.4935458 -0.452746E-08 0.157E-04 0.59 64.4 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.066 sec * total energy : -165.3380305 Eh change -0.1193982E-03 Eh gradient norm : 0.0045215 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0610773 α lambda -0.7589105E-04 maximum displ.: 0.0235642 α in ANC's #14, #9, #27, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -167.4928245 -0.167493E+03 0.251E-02 0.60 0.0 T 2 -167.4928219 0.266229E-05 0.317E-02 0.60 1.0 T 3 -167.4928314 -0.952663E-05 0.112E-02 0.60 1.0 T 4 -167.4928293 0.212178E-05 0.848E-03 0.60 1.2 T 5 -167.4928319 -0.258357E-05 0.370E-03 0.60 2.7 T 6 -167.4928320 -0.975283E-07 0.100E-03 0.60 10.1 T 7 -167.4928320 -0.225509E-08 0.694E-04 0.60 14.6 T 8 -167.4928320 -0.422233E-08 0.508E-04 0.60 19.9 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.066 sec * total energy : -165.3380888 Eh change -0.5825012E-04 Eh gradient norm : 0.0024574 Eh/α predicted -0.3960653E-04 ( -32.01%) displ. norm : 0.1383547 α lambda -0.1114092E-03 maximum displ.: 0.0483201 α in ANC's #9, #14, #2, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -167.4918250 -0.167492E+03 0.271E-02 0.61 0.0 T 2 -167.4918235 0.144960E-05 0.239E-02 0.60 1.0 T 3 -167.4918263 -0.274011E-05 0.192E-02 0.60 1.0 T 4 -167.4918272 -0.968172E-06 0.115E-02 0.60 1.0 T 5 -167.4918284 -0.116761E-05 0.195E-03 0.60 5.2 T 6 -167.4918285 -0.583642E-07 0.900E-04 0.60 11.2 T 7 -167.4918285 -0.105351E-07 0.854E-04 0.60 11.8 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.066 sec * total energy : -165.3381602 Eh change -0.7146445E-04 Eh gradient norm : 0.0030216 Eh/α predicted -0.5677924E-04 ( -20.55%) displ. norm : 0.1258179 α lambda -0.5604973E-04 maximum displ.: 0.0483599 α in ANC's #9, #2, #4, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -167.4919157 -0.167492E+03 0.210E-02 0.61 0.0 T 2 -167.4919148 0.932072E-06 0.191E-02 0.61 1.0 T 3 -167.4919171 -0.228092E-05 0.124E-02 0.61 1.0 T 4 -167.4919172 -0.158382E-06 0.969E-03 0.61 1.0 T 5 -167.4919179 -0.643820E-06 0.160E-03 0.61 6.3 T 6 -167.4919179 -0.542035E-07 0.693E-04 0.61 14.6 T 7 -167.4919179 -0.318141E-08 0.579E-04 0.61 17.4 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.066 sec * total energy : -165.3382045 Eh change -0.4424923E-04 Eh gradient norm : 0.0033462 Eh/α predicted -0.2847373E-04 ( -35.65%) displ. norm : 0.2157268 α lambda -0.8401711E-04 maximum displ.: 0.0859157 α in ANC's #9, #2, #7, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -167.4924239 -0.167492E+03 0.342E-02 0.61 0.0 T 2 -167.4924180 0.589852E-05 0.377E-02 0.61 1.0 T 3 -167.4924298 -0.117412E-04 0.189E-02 0.61 1.0 T 4 -167.4924288 0.100197E-05 0.153E-02 0.61 1.0 T 5 -167.4924309 -0.213877E-05 0.324E-03 0.61 3.1 T 6 -167.4924311 -0.222080E-06 0.106E-03 0.61 9.5 T 7 -167.4924312 -0.122639E-07 0.563E-04 0.61 17.9 T 8 -167.4924312 -0.957243E-09 0.339E-04 0.61 29.8 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.066 sec * total energy : -165.3382672 Eh change -0.6269284E-04 Eh gradient norm : 0.0029244 Eh/α predicted -0.4399348E-04 ( -29.83%) displ. norm : 0.2377343 α lambda -0.7454483E-04 maximum displ.: 0.1002281 α in ANC's #9, #2, #4, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -167.4927101 -0.167493E+03 0.368E-02 0.62 0.0 T 2 -167.4927054 0.468948E-05 0.431E-02 0.62 1.0 T 3 -167.4927156 -0.102251E-04 0.184E-02 0.62 1.0 T 4 -167.4927147 0.906033E-06 0.157E-02 0.62 1.0 T 5 -167.4927164 -0.165239E-05 0.255E-03 0.62 4.0 T 6 -167.4927165 -0.156627E-06 0.130E-03 0.62 7.8 T 7 -167.4927166 -0.202842E-07 0.701E-04 0.62 14.4 T 8 -167.4927166 -0.327447E-08 0.318E-04 0.62 31.7 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.066 sec * total energy : -165.3383209 Eh change -0.5374784E-04 Eh gradient norm : 0.0025538 Eh/α predicted -0.3939306E-04 ( -26.71%) displ. norm : 0.2589520 α lambda -0.7323306E-04 maximum displ.: 0.1123116 α in ANC's #9, #2, #4, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -167.4928542 -0.167493E+03 0.403E-02 0.62 0.0 T 2 -167.4928257 0.284559E-04 0.477E-02 0.63 1.0 T 3 -167.4928720 -0.462133E-04 0.207E-02 0.62 1.0 T 4 -167.4928700 0.191598E-05 0.191E-02 0.62 1.0 T 5 -167.4928742 -0.417137E-05 0.413E-03 0.62 2.4 T 6 -167.4928746 -0.391149E-06 0.127E-03 0.62 8.0 T 7 -167.4928746 -0.235985E-07 0.606E-04 0.62 16.7 T 8 -167.4928746 -0.333461E-08 0.330E-04 0.62 30.6 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.066 sec * total energy : -165.3383676 Eh change -0.4668356E-04 Eh gradient norm : 0.0027918 Eh/α predicted -0.3907692E-04 ( -16.29%) displ. norm : 0.2196096 α lambda -0.5926892E-04 maximum displ.: 0.0994496 α in ANC's #9, #2, #4, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -167.4925747 -0.167493E+03 0.314E-02 0.63 0.0 T 2 -167.4925702 0.449671E-05 0.360E-02 0.63 1.0 T 3 -167.4925784 -0.819763E-05 0.168E-02 0.63 1.0 T 4 -167.4925781 0.338389E-06 0.126E-02 0.63 1.0 T 5 -167.4925793 -0.122506E-05 0.215E-03 0.63 4.7 T 6 -167.4925794 -0.865340E-07 0.975E-04 0.63 10.4 T 7 -167.4925794 -0.148058E-07 0.692E-04 0.63 14.6 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.066 sec * total energy : -165.3384106 Eh change -0.4293556E-04 Eh gradient norm : 0.0023138 Eh/α predicted -0.3106417E-04 ( -27.65%) displ. norm : 0.1907204 α lambda -0.4836301E-04 maximum displ.: 0.0871364 α in ANC's #9, #4, #2, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -167.4923842 -0.167492E+03 0.263E-02 0.63 0.0 T 2 -167.4923792 0.492953E-05 0.270E-02 0.64 1.0 T 3 -167.4923870 -0.778554E-05 0.155E-02 0.63 1.0 T 4 -167.4923868 0.203292E-06 0.114E-02 0.63 1.0 T 5 -167.4923884 -0.157898E-05 0.187E-03 0.64 5.4 T 6 -167.4923885 -0.758720E-07 0.859E-04 0.64 11.8 T 7 -167.4923885 -0.104253E-07 0.600E-04 0.63 16.8 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.066 sec * total energy : -165.3384477 Eh change -0.3713866E-04 Eh gradient norm : 0.0018952 Eh/α predicted -0.2506522E-04 ( -32.51%) displ. norm : 0.2936278 α lambda -0.4580843E-04 maximum displ.: 0.1302646 α in ANC's #9, #4, #2, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -167.4920295 -0.167492E+03 0.399E-02 0.64 0.0 T 2 -167.4920191 0.103685E-04 0.362E-02 0.64 1.0 T 3 -167.4920334 -0.143101E-04 0.267E-02 0.64 1.0 T 4 -167.4920336 -0.154541E-06 0.151E-02 0.64 1.0 T 5 -167.4920395 -0.590176E-05 0.279E-03 0.64 3.6 T 6 -167.4920396 -0.156335E-06 0.124E-03 0.64 8.1 T 7 -167.4920397 -0.189811E-07 0.898E-04 0.64 11.3 T 8 -167.4920397 -0.213531E-07 0.470E-04 0.64 21.5 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.066 sec * total energy : -165.3384890 Eh change -0.4134720E-04 Eh gradient norm : 0.0022460 Eh/α predicted -0.2378218E-04 ( -42.48%) displ. norm : 0.0902633 α lambda -0.2095309E-04 maximum displ.: 0.0441769 α in ANC's #4, #9, #2, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -167.4922353 -0.167492E+03 0.121E-02 0.64 0.0 T 2 -167.4922350 0.338015E-06 0.862E-03 0.64 1.2 T 3 -167.4922344 0.558762E-06 0.944E-03 0.64 1.1 T 4 -167.4922357 -0.125971E-05 0.358E-03 0.64 2.8 T 5 -167.4922360 -0.260251E-06 0.849E-04 0.64 11.9 T 6 -167.4922360 -0.118670E-07 0.364E-04 0.64 27.7 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.066 sec * total energy : -165.3385077 Eh change -0.1861459E-04 Eh gradient norm : 0.0017003 Eh/α predicted -0.1056341E-04 ( -43.25%) displ. norm : 0.2884224 α lambda -0.5282629E-04 maximum displ.: 0.1401460 α in ANC's #4, #3, #2, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -167.4930199 -0.167493E+03 0.431E-02 0.64 0.0 T 2 -167.4930189 0.937304E-06 0.309E-02 0.65 1.0 T 3 -167.4930177 0.117814E-05 0.304E-02 0.64 1.0 T 4 -167.4930242 -0.646707E-05 0.643E-03 0.64 1.6 T 5 -167.4930257 -0.147937E-05 0.316E-03 0.64 3.2 T 6 -167.4930258 -0.871717E-07 0.125E-03 0.64 8.0 T 7 -167.4930258 -0.126381E-07 0.746E-04 0.64 13.5 T 8 -167.4930258 -0.288266E-07 0.343E-04 0.64 29.5 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.066 sec * total energy : -165.3385551 Eh change -0.4744260E-04 Eh gradient norm : 0.0019937 Eh/α predicted -0.2739420E-04 ( -42.26%) displ. norm : 0.1669128 α lambda -0.1892019E-04 maximum displ.: 0.0844395 α in ANC's #4, #3, #2, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -167.4925693 -0.167493E+03 0.232E-02 0.65 0.0 T 2 -167.4925684 0.978441E-06 0.182E-02 0.65 1.0 T 3 -167.4925692 -0.830729E-06 0.160E-02 0.64 1.0 T 4 -167.4925706 -0.136477E-05 0.613E-03 0.65 1.6 T 5 -167.4925713 -0.776470E-06 0.148E-03 0.65 6.8 T 6 -167.4925714 -0.183721E-07 0.724E-04 0.65 14.0 T 7 -167.4925714 -0.850667E-08 0.464E-04 0.65 21.8 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.066 sec * total energy : -165.3385791 Eh change -0.2398823E-04 Eh gradient norm : 0.0018161 Eh/α predicted -0.9577426E-05 ( -60.07%) displ. norm : 0.2617792 α lambda -0.3487367E-04 maximum displ.: 0.1304434 α in ANC's #4, #3, #2, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -167.4921468 -0.167492E+03 0.395E-02 0.64 0.0 T 2 -167.4921420 0.473428E-05 0.371E-02 0.65 1.0 T 3 -167.4921508 -0.872801E-05 0.236E-02 0.65 1.0 T 4 -167.4921497 0.106875E-05 0.126E-02 0.64 1.0 T 5 -167.4921531 -0.340444E-05 0.202E-03 0.65 5.0 T 6 -167.4921531 -0.506695E-07 0.120E-03 0.65 8.4 T 7 -167.4921532 -0.387799E-07 0.734E-04 0.65 13.8 T 8 -167.4921532 -0.667808E-08 0.395E-04 0.65 25.6 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.066 sec * total energy : -165.3386180 Eh change -0.3892392E-04 Eh gradient norm : 0.0012050 Eh/α predicted -0.1796851E-04 ( -53.84%) displ. norm : 0.2766949 α lambda -0.2589570E-04 maximum displ.: 0.1364892 α in ANC's #3, #4, #2, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -167.4913433 -0.167491E+03 0.418E-02 0.64 0.0 T 2 -167.4913398 0.347801E-05 0.383E-02 0.65 1.0 T 3 -167.4913463 -0.654661E-05 0.253E-02 0.65 1.0 T 4 -167.4913457 0.673593E-06 0.110E-02 0.65 1.0 T 5 -167.4913486 -0.290993E-05 0.193E-03 0.65 5.2 T 6 -167.4913486 -0.525442E-07 0.122E-03 0.65 8.3 T 7 -167.4913487 -0.273384E-07 0.766E-04 0.65 13.2 T 8 -167.4913487 -0.367712E-08 0.360E-04 0.65 28.1 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.066 sec * total energy : -165.3386450 Eh change -0.2704215E-04 Eh gradient norm : 0.0014117 Eh/α predicted -0.1338922E-04 ( -50.49%) displ. norm : 0.2192507 α lambda -0.1789345E-04 maximum displ.: 0.1110746 α in ANC's #3, #4, #2, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -167.4912102 -0.167491E+03 0.351E-02 0.64 0.0 T 2 -167.4912054 0.478389E-05 0.361E-02 0.65 1.0 T 3 -167.4912148 -0.937752E-05 0.196E-02 0.64 1.0 T 4 -167.4912121 0.266288E-05 0.112E-02 0.64 1.0 T 5 -167.4912160 -0.381480E-05 0.193E-03 0.64 5.2 T 6 -167.4912160 -0.635131E-07 0.931E-04 0.64 10.8 T 7 -167.4912160 -0.112126E-07 0.601E-04 0.64 16.8 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.066 sec * total energy : -165.3386660 Eh change -0.2091551E-04 Eh gradient norm : 0.0012961 Eh/α predicted -0.9142619E-05 ( -56.29%) displ. norm : 0.2330665 α lambda -0.2150414E-04 maximum displ.: 0.1227138 α in ANC's #3, #4, #2, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -167.4919119 -0.167492E+03 0.388E-02 0.64 0.0 T 2 -167.4919061 0.582094E-05 0.428E-02 0.64 1.0 T 3 -167.4919169 -0.107377E-04 0.202E-02 0.64 1.0 T 4 -167.4919139 0.299783E-05 0.120E-02 0.64 1.0 T 5 -167.4919178 -0.391833E-05 0.196E-03 0.64 5.1 T 6 -167.4919179 -0.723736E-07 0.886E-04 0.64 11.4 T 7 -167.4919179 -0.838583E-08 0.598E-04 0.64 16.9 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.066 sec * total energy : -165.3386906 Eh change -0.2462077E-04 Eh gradient norm : 0.0009379 Eh/α predicted -0.1101581E-04 ( -55.26%) displ. norm : 0.2369287 α lambda -0.1838194E-04 maximum displ.: 0.1259675 α in ANC's #3, #2, #9, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -167.4918188 -0.167492E+03 0.382E-02 0.64 0.0 T 2 -167.4918127 0.608428E-05 0.404E-02 0.64 1.0 T 3 -167.4918241 -0.113651E-04 0.215E-02 0.64 1.0 T 4 -167.4918207 0.338234E-05 0.121E-02 0.64 1.0 T 5 -167.4918254 -0.466753E-05 0.259E-03 0.64 3.9 T 6 -167.4918255 -0.945050E-07 0.104E-03 0.64 9.7 T 7 -167.4918255 -0.607480E-08 0.712E-04 0.64 14.2 T 8 -167.4918255 -0.409440E-08 0.394E-04 0.64 25.6 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.066 sec * total energy : -165.3387097 Eh change -0.1909078E-04 Eh gradient norm : 0.0008998 Eh/α predicted -0.9424317E-05 ( -50.63%) displ. norm : 0.1718319 α lambda -0.1138410E-04 maximum displ.: 0.0935501 α in ANC's #3, #2, #9, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -167.4920196 -0.167492E+03 0.282E-02 0.64 0.0 T 2 -167.4920160 0.366865E-05 0.344E-02 0.64 1.0 T 3 -167.4920220 -0.599383E-05 0.136E-02 0.64 1.0 T 4 -167.4920209 0.109170E-05 0.919E-03 0.64 1.1 T 5 -167.4920223 -0.146439E-05 0.145E-03 0.64 7.0 T 6 -167.4920224 -0.390725E-07 0.684E-04 0.64 14.8 T 7 -167.4920224 -0.414977E-08 0.444E-04 0.64 22.7 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.066 sec * total energy : -165.3387223 Eh change -0.1261363E-04 Eh gradient norm : 0.0008675 Eh/α predicted -0.5770597E-05 ( -54.25%) displ. norm : 0.1541081 α lambda -0.1105262E-04 maximum displ.: 0.0853268 α in ANC's #3, #2, #6, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -167.4926307 -0.167493E+03 0.225E-02 0.64 0.0 T 2 -167.4926287 0.194388E-05 0.268E-02 0.64 1.0 T 3 -167.4926320 -0.328373E-05 0.117E-02 0.64 1.0 T 4 -167.4926315 0.495749E-06 0.558E-03 0.64 1.8 T 5 -167.4926323 -0.792649E-06 0.130E-03 0.64 7.8 T 6 -167.4926324 -0.308716E-07 0.519E-04 0.64 19.5 T 7 -167.4926324 -0.335740E-08 0.404E-04 0.64 25.0 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.066 sec * total energy : -165.3387363 Eh change -0.1405043E-04 Eh gradient norm : 0.0008259 Eh/α predicted -0.5589105E-05 ( -60.22%) displ. norm : 0.2513245 α lambda -0.1871069E-04 maximum displ.: 0.1371616 α in ANC's #3, #2, #6, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -167.4921547 -0.167492E+03 0.349E-02 0.64 0.0 T 2 -167.4921497 0.503518E-05 0.440E-02 0.64 1.0 T 3 -167.4921587 -0.902381E-05 0.173E-02 0.64 1.0 T 4 -167.4921574 0.129815E-05 0.831E-03 0.64 1.2 T 5 -167.4921593 -0.193805E-05 0.240E-03 0.64 4.2 T 6 -167.4921594 -0.818943E-07 0.833E-04 0.64 12.1 T 7 -167.4921594 -0.741676E-08 0.635E-04 0.64 15.9 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.066 sec * total energy : -165.3387595 Eh change -0.2312102E-04 Eh gradient norm : 0.0008672 Eh/α predicted -0.9618979E-05 ( -58.40%) displ. norm : 0.3342233 α lambda -0.2265185E-04 maximum displ.: 0.1871470 α in ANC's #3, #2, #6, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -167.4918782 -0.167492E+03 0.464E-02 0.64 0.0 T 2 -167.4918681 0.101367E-04 0.605E-02 0.64 1.0 T 3 -167.4918846 -0.165282E-04 0.225E-02 0.64 1.0 T 4 -167.4918828 0.180525E-05 0.127E-02 0.64 1.0 T 5 -167.4918856 -0.283354E-05 0.308E-03 0.64 3.3 T 6 -167.4918858 -0.129811E-06 0.118E-03 0.64 8.6 T 7 -167.4918858 -0.108741E-07 0.840E-04 0.64 12.0 T 8 -167.4918858 -0.418041E-08 0.358E-04 0.64 28.2 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.066 sec * total energy : -165.3387874 Eh change -0.2791587E-04 Eh gradient norm : 0.0011905 Eh/α predicted -0.1189300E-04 ( -57.40%) displ. norm : 0.4033344 α lambda -0.2528738E-04 maximum displ.: 0.2311158 α in ANC's #3, #2, #6, ... * RMSD in coord.: 0.4062462 α energy gain -0.8762472E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9294748481988330E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010076 0.010214 0.010272 0.010350 0.010588 0.010664 0.010899 0.010948 0.011123 0.011210 0.011409 Highest eigenvalues 2.250488 2.254730 2.254947 2.281624 2.400101 2.403246 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -167.4912013 -0.167491E+03 0.562E-02 0.64 0.0 T 2 -167.4911840 0.173279E-04 0.763E-02 0.64 1.0 T 3 -167.4912108 -0.268242E-04 0.261E-02 0.64 1.0 T 4 -167.4912080 0.284243E-05 0.164E-02 0.64 1.0 T 5 -167.4912121 -0.414478E-05 0.323E-03 0.64 3.1 T 6 -167.4912123 -0.179032E-06 0.152E-03 0.64 6.6 T 7 -167.4912123 -0.169438E-07 0.921E-04 0.64 11.0 T 8 -167.4912123 -0.642748E-08 0.387E-04 0.64 26.1 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.066 sec * total energy : -165.3388193 Eh change -0.3192644E-04 Eh gradient norm : 0.0014685 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0363951 α lambda -0.1161391E-04 maximum displ.: 0.0176390 α in ANC's #3, #14, #30, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -167.4920633 -0.167492E+03 0.945E-03 0.64 0.0 T 2 -167.4920627 0.607631E-06 0.742E-03 0.64 1.4 T 3 -167.4920637 -0.920100E-06 0.586E-03 0.64 1.7 T 4 -167.4920643 -0.648787E-06 0.465E-03 0.64 2.2 T 5 -167.4920645 -0.167666E-06 0.972E-04 0.64 10.4 T 6 -167.4920645 -0.238444E-07 0.356E-04 0.64 28.3 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.066 sec * total energy : -165.3388327 Eh change -0.1341017E-04 Eh gradient norm : 0.0008651 Eh/α predicted -0.5898652E-05 ( -56.01%) displ. norm : 0.1138801 α lambda -0.2473382E-04 maximum displ.: 0.0568014 α in ANC's #3, #14, #1, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -167.4930109 -0.167493E+03 0.219E-02 0.64 0.0 T 2 -167.4930093 0.159067E-05 0.263E-02 0.64 1.0 T 3 -167.4930144 -0.504707E-05 0.127E-02 0.64 1.0 T 4 -167.4930128 0.159787E-05 0.622E-03 0.64 1.6 T 5 -167.4930147 -0.190942E-05 0.242E-03 0.64 4.2 T 6 -167.4930148 -0.141312E-06 0.922E-04 0.64 11.0 T 7 -167.4930148 -0.112681E-07 0.416E-04 0.64 24.3 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.066 sec * total energy : -165.3388485 Eh change -0.1581435E-04 Eh gradient norm : 0.0018424 Eh/α predicted -0.1244044E-04 ( -21.33%) displ. norm : 0.0790530 α lambda -0.1697816E-04 maximum displ.: 0.0429222 α in ANC's #3, #1, #14, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -167.4923204 -0.167492E+03 0.215E-02 0.63 0.0 T 2 -167.4923146 0.580125E-05 0.210E-02 0.64 1.0 T 3 -167.4923264 -0.117513E-04 0.120E-02 0.63 1.0 T 4 -167.4923254 0.967253E-06 0.840E-03 0.63 1.2 T 5 -167.4923278 -0.242446E-05 0.194E-03 0.63 5.2 T 6 -167.4923279 -0.121232E-06 0.870E-04 0.63 11.6 T 7 -167.4923279 -0.106109E-07 0.625E-04 0.63 16.2 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.066 sec * total energy : -165.3388559 Eh change -0.7357231E-05 Eh gradient norm : 0.0017049 Eh/α predicted -0.8515380E-05 ( 15.74%) displ. norm : 0.0308523 α lambda -0.1092868E-04 maximum displ.: 0.0158882 α in ANC's #3, #1, #6, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -167.4918119 -0.167492E+03 0.763E-03 0.63 0.0 T 2 -167.4918109 0.103121E-05 0.637E-03 0.63 1.6 T 3 -167.4918120 -0.111391E-05 0.515E-03 0.63 2.0 T 4 -167.4918125 -0.501092E-06 0.302E-03 0.63 3.3 T 5 -167.4918127 -0.194217E-06 0.598E-04 0.63 16.9 T 6 -167.4918127 -0.101034E-07 0.390E-04 0.63 25.9 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.066 sec * total energy : -165.3388665 Eh change -0.1061905E-04 Eh gradient norm : 0.0008671 Eh/α predicted -0.5467546E-05 ( -48.51%) displ. norm : 0.0670881 α lambda -0.1179556E-04 maximum displ.: 0.0369028 α in ANC's #3, #1, #6, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -167.4918241 -0.167492E+03 0.145E-02 0.64 0.0 T 2 -167.4918236 0.434713E-06 0.131E-02 0.64 1.0 T 3 -167.4918262 -0.253368E-05 0.855E-03 0.64 1.2 T 4 -167.4918259 0.285590E-06 0.502E-03 0.64 2.0 T 5 -167.4918266 -0.743137E-06 0.181E-03 0.64 5.6 T 6 -167.4918267 -0.110287E-06 0.687E-04 0.64 14.7 T 7 -167.4918267 -0.247081E-08 0.484E-04 0.64 20.9 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.066 sec * total energy : -165.3388784 Eh change -0.1185653E-04 Eh gradient norm : 0.0009031 Eh/α predicted -0.5912614E-05 ( -50.13%) displ. norm : 0.1219194 α lambda -0.1370628E-04 maximum displ.: 0.0705265 α in ANC's #3, #1, #6, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -167.4917448 -0.167492E+03 0.189E-02 0.64 0.0 T 2 -167.4917440 0.752770E-06 0.145E-02 0.64 1.0 T 3 -167.4917445 -0.449914E-06 0.121E-02 0.64 1.0 T 4 -167.4917458 -0.135643E-05 0.526E-03 0.64 1.9 T 5 -167.4917461 -0.243167E-06 0.127E-03 0.64 8.0 T 6 -167.4917461 -0.188254E-07 0.603E-04 0.64 16.8 T 7 -167.4917461 -0.135711E-08 0.296E-04 0.64 34.1 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.066 sec * total energy : -165.3388943 Eh change -0.1592623E-04 Eh gradient norm : 0.0014702 Eh/α predicted -0.6901350E-05 ( -56.67%) displ. norm : 0.2141494 α lambda -0.2070498E-04 maximum displ.: 0.1248710 α in ANC's #3, #1, #6, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -167.4912593 -0.167491E+03 0.325E-02 0.64 0.0 T 2 -167.4912592 0.146978E-06 0.262E-02 0.64 1.0 T 3 -167.4912599 -0.744654E-06 0.220E-02 0.64 1.0 T 4 -167.4912605 -0.554681E-06 0.859E-03 0.64 1.2 T 5 -167.4912612 -0.771730E-06 0.151E-03 0.64 6.7 T 6 -167.4912613 -0.445123E-07 0.695E-04 0.64 14.5 T 7 -167.4912613 -0.230338E-08 0.620E-04 0.64 16.3 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.066 sec * total energy : -165.3389224 Eh change -0.2813555E-04 Eh gradient norm : 0.0016517 Eh/α predicted -0.1056507E-04 ( -62.45%) displ. norm : 0.3804934 α lambda -0.3728810E-04 maximum displ.: 0.2222296 α in ANC's #3, #1, #6, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -167.4907570 -0.167491E+03 0.575E-02 0.64 0.0 T 2 -167.4907544 0.250919E-05 0.495E-02 0.65 1.0 T 3 -167.4907589 -0.443995E-05 0.375E-02 0.64 1.0 T 4 -167.4907602 -0.128251E-05 0.176E-02 0.64 1.0 T 5 -167.4907630 -0.286650E-05 0.219E-03 0.64 4.6 T 6 -167.4907632 -0.114756E-06 0.132E-03 0.64 7.7 T 7 -167.4907632 -0.101171E-07 0.112E-03 0.64 9.0 T 8 -167.4907632 -0.969831E-08 0.363E-04 0.64 27.8 T 9 -167.4907632 -0.230548E-08 0.203E-04 0.64 49.9 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.066 sec * total energy : -165.3389734 Eh change -0.5095047E-04 Eh gradient norm : 0.0015322 Eh/α predicted -0.1984655E-04 ( -61.05%) displ. norm : 0.5845156 α lambda -0.5711189E-04 maximum displ.: 0.3424031 α in ANC's #3, #1, #6, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -167.4896105 -0.167490E+03 0.876E-02 0.64 0.0 T 2 -167.4896007 0.980169E-05 0.811E-02 0.65 1.0 T 3 -167.4896162 -0.155165E-04 0.554E-02 0.64 1.0 T 4 -167.4896181 -0.190090E-05 0.267E-02 0.64 1.0 T 5 -167.4896248 -0.667302E-05 0.349E-03 0.64 2.9 T 6 -167.4896251 -0.277364E-06 0.219E-03 0.64 4.6 T 7 -167.4896251 -0.186458E-07 0.156E-03 0.64 6.5 T 8 -167.4896251 -0.220403E-07 0.586E-04 0.64 17.2 T 9 -167.4896251 -0.495510E-08 0.324E-04 0.64 31.1 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.066 sec * total energy : -165.3390522 Eh change -0.7878576E-04 Eh gradient norm : 0.0020195 Eh/α predicted -0.3289343E-04 ( -58.25%) displ. norm : 0.5060194 α lambda -0.7969169E-04 maximum displ.: 0.2971938 α in ANC's #3, #1, #6, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -167.4887016 -0.167489E+03 0.750E-02 0.64 0.0 T 2 -167.4886926 0.901561E-05 0.729E-02 0.65 1.0 T 3 -167.4887068 -0.142620E-04 0.459E-02 0.64 1.0 T 4 -167.4887076 -0.732963E-06 0.233E-02 0.64 1.0 T 5 -167.4887125 -0.490481E-05 0.303E-03 0.64 3.3 T 6 -167.4887127 -0.221920E-06 0.187E-03 0.64 5.4 T 7 -167.4887127 -0.120543E-07 0.132E-03 0.64 7.6 T 8 -167.4887127 -0.156054E-07 0.482E-04 0.64 20.9 T 9 -167.4887127 -0.360524E-08 0.283E-04 0.64 35.7 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.066 sec * total energy : -165.3391265 Eh change -0.7437851E-04 Eh gradient norm : 0.0027149 Eh/α predicted -0.5005056E-04 ( -32.71%) displ. norm : 0.5644124 α lambda -0.1038323E-03 maximum displ.: 0.3337390 α in ANC's #3, #1, #6, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -167.4883745 -0.167488E+03 0.829E-02 0.64 0.0 T 2 -167.4883597 0.147370E-04 0.843E-02 0.64 1.0 T 3 -167.4883822 -0.224366E-04 0.496E-02 0.64 1.0 T 4 -167.4883825 -0.365118E-06 0.253E-02 0.64 1.0 T 5 -167.4883887 -0.613800E-05 0.349E-03 0.64 2.9 T 6 -167.4883890 -0.292590E-06 0.209E-03 0.64 4.8 T 7 -167.4883890 -0.142115E-07 0.142E-03 0.64 7.1 T 8 -167.4883890 -0.184285E-07 0.561E-04 0.64 18.0 T 9 -167.4883890 -0.450351E-08 0.317E-04 0.64 31.9 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.066 sec * total energy : -165.3392204 Eh change -0.9381847E-04 Eh gradient norm : 0.0033101 Eh/α predicted -0.6845676E-04 ( -27.03%) displ. norm : 0.6159061 α lambda -0.1354970E-03 maximum displ.: 0.3675433 α in ANC's #3, #1, #6, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -167.4891600 -0.167489E+03 0.901E-02 0.64 0.0 T 2 -167.4891400 0.200775E-04 0.965E-02 0.64 1.0 T 3 -167.4891709 -0.309178E-04 0.517E-02 0.64 1.0 T 4 -167.4891704 0.512908E-06 0.266E-02 0.64 1.0 T 5 -167.4891773 -0.697490E-05 0.388E-03 0.64 2.6 T 6 -167.4891777 -0.361316E-06 0.225E-03 0.64 4.5 T 7 -167.4891777 -0.150891E-07 0.150E-03 0.64 6.7 T 8 -167.4891777 -0.198556E-07 0.590E-04 0.64 17.1 T 9 -167.4891777 -0.571018E-08 0.357E-04 0.64 28.3 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.066 sec * total energy : -165.3393444 Eh change -0.1240328E-03 Eh gradient norm : 0.0035063 Eh/α predicted -0.9344516E-04 ( -24.66%) displ. norm : 0.7087871 α lambda -0.1807212E-03 maximum displ.: 0.4264999 α in ANC's #3, #1, #6, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -167.4905807 -0.167491E+03 0.103E-01 0.64 0.0 T 2 -167.4905567 0.239754E-04 0.111E-01 0.64 1.0 T 3 -167.4905950 -0.383316E-04 0.578E-02 0.64 1.0 T 4 -167.4905941 0.951766E-06 0.291E-02 0.64 1.0 T 5 -167.4906026 -0.856670E-05 0.440E-03 0.64 2.3 T 6 -167.4906031 -0.459419E-06 0.243E-03 0.64 4.2 T 7 -167.4906031 -0.157880E-07 0.180E-03 0.64 5.6 T 8 -167.4906031 -0.250218E-07 0.637E-04 0.64 15.9 T 9 -167.4906031 -0.819392E-08 0.414E-04 0.64 24.4 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.066 sec * total energy : -165.3395009 Eh change -0.1565163E-03 Eh gradient norm : 0.0032895 Eh/α predicted -0.1357512E-03 ( -13.27%) displ. norm : 0.6401276 α lambda -0.1704564E-03 maximum displ.: 0.3897612 α in ANC's #3, #1, #6, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -167.4931960 -0.167493E+03 0.909E-02 0.64 0.0 T 2 -167.4931807 0.152705E-04 0.986E-02 0.64 1.0 T 3 -167.4932081 -0.273692E-04 0.505E-02 0.64 1.0 T 4 -167.4932061 0.194392E-05 0.247E-02 0.64 1.0 T 5 -167.4932134 -0.724568E-05 0.397E-03 0.64 2.5 T 6 -167.4932138 -0.385549E-06 0.188E-03 0.64 5.4 T 7 -167.4932138 -0.167150E-07 0.169E-03 0.64 6.0 T 8 -167.4932138 -0.151749E-07 0.515E-04 0.64 19.6 T 9 -167.4932138 -0.792937E-08 0.356E-04 0.64 28.4 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.066 sec * total energy : -165.3396456 Eh change -0.1446966E-03 Eh gradient norm : 0.0025479 Eh/α predicted -0.1201472E-03 ( -16.97%) displ. norm : 0.8104224 α lambda -0.1752704E-03 maximum displ.: 0.4994046 α in ANC's #3, #1, #6, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -167.4887636 -0.167489E+03 0.115E-01 0.64 0.0 T 2 -167.4887400 0.236755E-04 0.123E-01 0.64 1.0 T 3 -167.4887841 -0.441209E-04 0.636E-02 0.64 1.0 T 4 -167.4887792 0.484583E-05 0.326E-02 0.64 1.0 T 5 -167.4887924 -0.132087E-04 0.513E-03 0.64 2.0 T 6 -167.4887931 -0.625124E-06 0.219E-03 0.64 4.6 T 7 -167.4887931 -0.370033E-07 0.209E-03 0.64 4.8 T 8 -167.4887931 -0.240846E-07 0.634E-04 0.64 15.9 T 9 -167.4887931 -0.101263E-07 0.355E-04 0.64 28.4 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.066 sec * total energy : -165.3397686 Eh change -0.1230232E-03 Eh gradient norm : 0.0035289 Eh/α predicted -0.1451865E-03 ( 18.02%) displ. norm : 0.4304862 α lambda -0.1505021E-03 maximum displ.: 0.2589579 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -167.4953648 -0.167495E+03 0.578E-02 0.65 0.0 T 2 -167.4953553 0.946196E-05 0.581E-02 0.64 1.0 T 3 -167.4953751 -0.197814E-04 0.323E-02 0.64 1.0 T 4 -167.4953733 0.181898E-05 0.182E-02 0.64 1.0 T 5 -167.4953783 -0.500499E-05 0.384E-03 0.64 2.6 T 6 -167.4953787 -0.334858E-06 0.173E-03 0.64 5.8 T 7 -167.4953787 -0.337928E-07 0.120E-03 0.64 8.4 T 8 -167.4953787 -0.818034E-08 0.460E-04 0.64 22.0 T 9 -167.4953787 -0.371620E-08 0.272E-04 0.64 37.1 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.066 sec * total energy : -165.3398512 Eh change -0.8261398E-04 Eh gradient norm : 0.0029737 Eh/α predicted -0.8919578E-04 ( 7.97%) displ. norm : 0.4528604 α lambda -0.7677455E-04 maximum displ.: 0.2889700 α in ANC's #3, #1, #6, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -167.4920604 -0.167492E+03 0.623E-02 0.64 0.0 T 2 -167.4920524 0.797110E-05 0.678E-02 0.64 1.0 T 3 -167.4920678 -0.153284E-04 0.340E-02 0.64 1.0 T 4 -167.4920650 0.272394E-05 0.191E-02 0.64 1.0 T 5 -167.4920702 -0.515415E-05 0.285E-03 0.64 3.5 T 6 -167.4920704 -0.197872E-06 0.105E-03 0.64 9.6 T 7 -167.4920704 -0.935088E-08 0.104E-03 0.64 9.8 T 8 -167.4920704 -0.112276E-07 0.379E-04 0.64 26.7 T 9 -167.4920704 -0.193461E-08 0.147E-04 0.64 68.8 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.066 sec * total energy : -165.3399031 Eh change -0.5185420E-04 Eh gradient norm : 0.0028108 Eh/α predicted -0.4626005E-04 ( -10.79%) displ. norm : 0.2813798 α lambda -0.6859849E-04 maximum displ.: 0.1834659 α in ANC's #3, #1, #7, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -167.4916112 -0.167492E+03 0.371E-02 0.64 0.0 T 2 -167.4916084 0.284981E-05 0.379E-02 0.64 1.0 T 3 -167.4916147 -0.632803E-05 0.203E-02 0.64 1.0 T 4 -167.4916132 0.152306E-05 0.133E-02 0.64 1.0 T 5 -167.4916157 -0.250364E-05 0.183E-03 0.64 5.5 T 6 -167.4916158 -0.725159E-07 0.804E-04 0.64 12.6 T 7 -167.4916158 -0.610038E-08 0.596E-04 0.64 16.9 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.066 sec * total energy : -165.3399596 Eh change -0.5648966E-04 Eh gradient norm : 0.0023125 Eh/α predicted -0.3701637E-04 ( -34.47%) displ. norm : 0.3224111 α lambda -0.1210592E-03 maximum displ.: 0.1890798 α in ANC's #3, #1, #7, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -167.4934831 -0.167493E+03 0.440E-02 0.63 0.0 T 2 -167.4934790 0.407869E-05 0.407E-02 0.64 1.0 T 3 -167.4934894 -0.104197E-04 0.249E-02 0.63 1.0 T 4 -167.4934883 0.114265E-05 0.168E-02 0.63 1.0 T 5 -167.4934916 -0.333489E-05 0.320E-03 0.64 3.2 T 6 -167.4934917 -0.120699E-06 0.149E-03 0.64 6.8 T 7 -167.4934917 -0.576964E-08 0.924E-04 0.63 10.9 T 8 -167.4934917 -0.858179E-08 0.416E-04 0.64 24.3 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.066 sec * total energy : -165.3400387 Eh change -0.7916073E-04 Eh gradient norm : 0.0025284 Eh/α predicted -0.6682411E-04 ( -15.58%) displ. norm : 0.3732545 α lambda -0.6467057E-04 maximum displ.: 0.2509293 α in ANC's #3, #1, #7, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -167.4914650 -0.167491E+03 0.497E-02 0.63 0.0 T 2 -167.4914606 0.441627E-05 0.487E-02 0.63 1.0 T 3 -167.4914705 -0.996703E-05 0.276E-02 0.63 1.0 T 4 -167.4914683 0.229323E-05 0.177E-02 0.63 1.0 T 5 -167.4914724 -0.413228E-05 0.237E-03 0.63 4.3 T 6 -167.4914725 -0.124515E-06 0.120E-03 0.63 8.4 T 7 -167.4914725 -0.407914E-08 0.910E-04 0.63 11.1 T 8 -167.4914725 -0.103627E-07 0.326E-04 0.63 31.0 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.066 sec * total energy : -165.3400825 Eh change -0.4377747E-04 Eh gradient norm : 0.0030579 Eh/α predicted -0.3684223E-04 ( -15.84%) displ. norm : 0.3155304 α lambda -0.7026060E-04 maximum displ.: 0.2028859 α in ANC's #3, #1, #7, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -167.4918156 -0.167492E+03 0.392E-02 0.63 0.0 T 2 -167.4918136 0.198559E-05 0.366E-02 0.63 1.0 T 3 -167.4918186 -0.497252E-05 0.235E-02 0.63 1.0 T 4 -167.4918179 0.654178E-06 0.143E-02 0.63 1.0 T 5 -167.4918202 -0.223318E-05 0.203E-03 0.63 5.0 T 6 -167.4918203 -0.792154E-07 0.107E-03 0.63 9.4 T 7 -167.4918203 -0.127355E-07 0.842E-04 0.63 12.0 T 8 -167.4918203 -0.567707E-08 0.322E-04 0.63 31.4 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.066 sec * total energy : -165.3401409 Eh change -0.5834570E-04 Eh gradient norm : 0.0028184 Eh/α predicted -0.3862998E-04 ( -33.79%) displ. norm : 0.4660137 α lambda -0.1216889E-03 maximum displ.: 0.3072343 α in ANC's #3, #1, #7, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -167.4921180 -0.167492E+03 0.565E-02 0.63 0.0 T 2 -167.4921119 0.612243E-05 0.562E-02 0.63 1.0 T 3 -167.4921241 -0.122305E-04 0.368E-02 0.63 1.0 T 4 -167.4921234 0.703999E-06 0.203E-02 0.63 1.0 T 5 -167.4921282 -0.472248E-05 0.352E-03 0.63 2.9 T 6 -167.4921283 -0.181558E-06 0.191E-03 0.63 5.3 T 7 -167.4921284 -0.506261E-07 0.113E-03 0.63 8.9 T 8 -167.4921284 -0.704131E-08 0.491E-04 0.63 20.6 T 9 -167.4921284 -0.268761E-08 0.271E-04 0.63 37.2 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.066 sec * total energy : -165.3402390 Eh change -0.9817977E-04 Eh gradient norm : 0.0023033 Eh/α predicted -0.7406113E-04 ( -24.57%) displ. norm : 0.4543111 α lambda -0.1092779E-03 maximum displ.: 0.3056739 α in ANC's #3, #1, #7, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -167.4920327 -0.167492E+03 0.549E-02 0.62 0.0 T 2 -167.4920232 0.944964E-05 0.575E-02 0.62 1.0 T 3 -167.4920385 -0.152585E-04 0.365E-02 0.62 1.0 T 4 -167.4920365 0.202083E-05 0.172E-02 0.62 1.0 T 5 -167.4920425 -0.599097E-05 0.349E-03 0.62 2.9 T 6 -167.4920426 -0.132326E-06 0.194E-03 0.62 5.2 T 7 -167.4920426 -0.548611E-07 0.100E-03 0.62 10.1 T 8 -167.4920426 -0.875193E-08 0.452E-04 0.62 22.3 T 9 -167.4920426 -0.143365E-08 0.250E-04 0.62 40.4 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.066 sec * total energy : -165.3403267 Eh change -0.8763599E-04 Eh gradient norm : 0.0027444 Eh/α predicted -0.6592057E-04 ( -24.78%) displ. norm : 0.4247151 α lambda -0.9012970E-04 maximum displ.: 0.2905615 α in ANC's #3, #1, #7, ... * RMSD in coord.: 0.8226054 α energy gain -0.1539305E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9782080160783927E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010105 0.010224 0.010326 0.010397 0.010625 0.010764 0.010817 0.010949 0.011074 0.011198 0.011219 Highest eigenvalues 2.248853 2.253154 2.254366 2.285155 2.397861 2.400426 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -167.4918217 -0.167492E+03 0.509E-02 0.62 0.0 T 2 -167.4918125 0.921380E-05 0.523E-02 0.62 1.0 T 3 -167.4918257 -0.131806E-04 0.355E-02 0.62 1.0 T 4 -167.4918228 0.291418E-05 0.153E-02 0.62 1.0 T 5 -167.4918298 -0.699077E-05 0.299E-03 0.62 3.4 T 6 -167.4918299 -0.958767E-07 0.178E-03 0.62 5.7 T 7 -167.4918299 -0.388839E-07 0.905E-04 0.62 11.2 T 8 -167.4918299 -0.124837E-07 0.398E-04 0.62 25.4 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.066 sec * total energy : -165.3404019 Eh change -0.7526624E-04 Eh gradient norm : 0.0030559 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0468220 α lambda -0.4954015E-04 maximum displ.: 0.0173150 α in ANC's #5, #3, #16, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -167.4933279 -0.167493E+03 0.128E-02 0.62 0.0 T 2 -167.4933263 0.153874E-05 0.109E-02 0.62 1.0 T 3 -167.4933291 -0.277193E-05 0.873E-03 0.62 1.2 T 4 -167.4933294 -0.345255E-06 0.478E-03 0.62 2.1 T 5 -167.4933301 -0.700724E-06 0.147E-03 0.62 6.9 T 6 -167.4933302 -0.762122E-07 0.521E-04 0.62 19.4 T 7 -167.4933302 -0.640645E-08 0.307E-04 0.62 32.9 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.066 sec * total energy : -165.3404312 Eh change -0.2924166E-04 Eh gradient norm : 0.0018460 Eh/α predicted -0.2496037E-04 ( -14.64%) displ. norm : 0.1451575 α lambda -0.6046750E-04 maximum displ.: 0.0586679 α in ANC's #5, #3, #4, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -167.4962148 -0.167496E+03 0.288E-02 0.63 0.0 T 2 -167.4962039 0.108764E-04 0.276E-02 0.62 1.0 T 3 -167.4962238 -0.199061E-04 0.174E-02 0.63 1.0 T 4 -167.4962214 0.240186E-05 0.120E-02 0.63 1.0 T 5 -167.4962269 -0.544524E-05 0.266E-03 0.62 3.8 T 6 -167.4962271 -0.217710E-06 0.133E-03 0.62 7.6 T 7 -167.4962271 -0.427247E-07 0.674E-04 0.62 15.0 T 8 -167.4962271 -0.501342E-08 0.488E-04 0.62 20.7 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.065 sec * total energy : -165.3404840 Eh change -0.5285092E-04 Eh gradient norm : 0.0028641 Eh/α predicted -0.3054307E-04 ( -42.21%) displ. norm : 0.1083564 α lambda -0.4737010E-04 maximum displ.: 0.0468368 α in ANC's #3, #5, #4, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -167.4954122 -0.167495E+03 0.161E-02 0.62 0.0 T 2 -167.4954120 0.180748E-06 0.103E-02 0.62 1.0 T 3 -167.4954093 0.270784E-05 0.125E-02 0.62 1.0 T 4 -167.4954126 -0.332561E-05 0.638E-03 0.62 1.6 T 5 -167.4954130 -0.352355E-06 0.792E-04 0.62 12.7 T 6 -167.4954130 -0.155128E-07 0.370E-04 0.62 27.3 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.066 sec * total energy : -165.3405230 Eh change -0.3896623E-04 Eh gradient norm : 0.0026194 Eh/α predicted -0.2396549E-04 ( -38.50%) displ. norm : 0.2200663 α lambda -0.7742752E-04 maximum displ.: 0.0996041 α in ANC's #3, #5, #4, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -167.4929860 -0.167493E+03 0.316E-02 0.63 0.0 T 2 -167.4929849 0.102442E-05 0.216E-02 0.62 1.0 T 3 -167.4929797 0.529393E-05 0.268E-02 0.63 1.0 T 4 -167.4929872 -0.754077E-05 0.115E-02 0.63 1.0 T 5 -167.4929894 -0.218178E-05 0.160E-03 0.62 6.3 T 6 -167.4929894 -0.383272E-07 0.101E-03 0.62 10.0 T 7 -167.4929894 -0.130246E-07 0.705E-04 0.62 14.3 T 8 -167.4929894 -0.109569E-08 0.300E-04 0.62 33.7 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.066 sec * total energy : -165.3405789 Eh change -0.5593901E-04 Eh gradient norm : 0.0021223 Eh/α predicted -0.4059026E-04 ( -27.44%) displ. norm : 0.1926198 α lambda -0.4657795E-04 maximum displ.: 0.0931030 α in ANC's #3, #5, #4, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -167.4921477 -0.167492E+03 0.247E-02 0.62 0.0 T 2 -167.4921470 0.622433E-06 0.165E-02 0.62 1.0 T 3 -167.4921408 0.622561E-05 0.224E-02 0.62 1.0 T 4 -167.4921482 -0.737412E-05 0.895E-03 0.62 1.1 T 5 -167.4921494 -0.120177E-05 0.118E-03 0.62 8.5 T 6 -167.4921494 -0.249454E-07 0.617E-04 0.62 16.4 T 7 -167.4921494 -0.226117E-08 0.391E-04 0.62 25.8 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.066 sec * total energy : -165.3406162 Eh change -0.3724781E-04 Eh gradient norm : 0.0021372 Eh/α predicted -0.2415465E-04 ( -35.15%) displ. norm : 0.2018712 α lambda -0.5097733E-04 maximum displ.: 0.1028316 α in ANC's #3, #4, #5, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -167.4923051 -0.167492E+03 0.239E-02 0.62 0.0 T 2 -167.4923045 0.560063E-06 0.167E-02 0.62 1.0 T 3 -167.4923006 0.392615E-05 0.226E-02 0.62 1.0 T 4 -167.4923055 -0.489709E-05 0.728E-03 0.62 1.4 T 5 -167.4923064 -0.973523E-06 0.992E-04 0.62 10.2 T 6 -167.4923065 -0.176959E-07 0.588E-04 0.62 17.2 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.066 sec * total energy : -165.3406598 Eh change -0.4365290E-04 Eh gradient norm : 0.0019085 Eh/α predicted -0.2652803E-04 ( -39.23%) displ. norm : 0.4085640 α lambda -0.7196598E-04 maximum displ.: 0.2160695 α in ANC's #3, #4, #2, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -167.4935621 -0.167494E+03 0.450E-02 0.61 0.0 T 2 -167.4935556 0.652728E-05 0.337E-02 0.61 1.0 T 3 -167.4935478 0.781574E-05 0.416E-02 0.61 1.0 T 4 -167.4935616 -0.138697E-04 0.150E-02 0.61 1.0 T 5 -167.4935717 -0.100394E-04 0.303E-03 0.61 3.3 T 6 -167.4935720 -0.270337E-06 0.135E-03 0.61 7.5 T 7 -167.4935720 -0.939201E-08 0.975E-04 0.61 10.4 T 8 -167.4935720 -0.183376E-07 0.513E-04 0.61 19.7 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.066 sec * total energy : -165.3407406 Eh change -0.8070844E-04 Eh gradient norm : 0.0024788 Eh/α predicted -0.3865290E-04 ( -52.11%) displ. norm : 0.2414019 α lambda -0.5518505E-04 maximum displ.: 0.1345243 α in ANC's #3, #4, #2, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -167.4941715 -0.167494E+03 0.258E-02 0.61 0.0 T 2 -167.4941710 0.527441E-06 0.204E-02 0.61 1.0 T 3 -167.4941704 0.614008E-06 0.224E-02 0.61 1.0 T 4 -167.4941721 -0.169951E-05 0.586E-03 0.61 1.7 T 5 -167.4941728 -0.725546E-06 0.114E-03 0.61 8.8 T 6 -167.4941728 -0.163570E-07 0.793E-04 0.61 12.7 T 7 -167.4941728 -0.765422E-08 0.536E-04 0.61 18.8 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.066 sec * total energy : -165.3407886 Eh change -0.4808780E-04 Eh gradient norm : 0.0023964 Eh/α predicted -0.2920552E-04 ( -39.27%) displ. norm : 0.3059141 α lambda -0.7639730E-04 maximum displ.: 0.1758233 α in ANC's #3, #4, #2, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -167.4950615 -0.167495E+03 0.328E-02 0.61 0.0 T 2 -167.4950590 0.246471E-05 0.249E-02 0.61 1.0 T 3 -167.4950571 0.194461E-05 0.304E-02 0.61 1.0 T 4 -167.4950613 -0.423631E-05 0.102E-02 0.61 1.0 T 5 -167.4950662 -0.487356E-05 0.222E-03 0.61 4.5 T 6 -167.4950663 -0.123128E-06 0.110E-03 0.61 9.2 T 7 -167.4950663 -0.344320E-08 0.712E-04 0.61 14.2 T 8 -167.4950663 -0.863611E-08 0.311E-04 0.61 32.5 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.066 sec * total energy : -165.3408553 Eh change -0.6664358E-04 Eh gradient norm : 0.0020060 Eh/α predicted -0.4177972E-04 ( -37.31%) displ. norm : 0.3678841 α lambda -0.9091449E-04 maximum displ.: 0.2175242 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -167.4955050 -0.167496E+03 0.408E-02 0.60 0.0 T 2 -167.4955033 0.162357E-05 0.308E-02 0.61 1.0 T 3 -167.4955002 0.316583E-05 0.377E-02 0.60 1.0 T 4 -167.4955055 -0.536415E-05 0.110E-02 0.60 1.0 T 5 -167.4955099 -0.440124E-05 0.228E-03 0.60 4.4 T 6 -167.4955100 -0.869146E-07 0.141E-03 0.60 7.2 T 7 -167.4955100 -0.103884E-07 0.799E-04 0.60 12.6 T 8 -167.4955100 -0.848826E-08 0.307E-04 0.60 32.9 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.066 sec * total energy : -165.3409358 Eh change -0.8053522E-04 Eh gradient norm : 0.0018841 Eh/α predicted -0.5161295E-04 ( -35.91%) displ. norm : 0.6105987 α lambda -0.1026429E-03 maximum displ.: 0.3694011 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -167.4950157 -0.167495E+03 0.712E-02 0.60 0.0 T 2 -167.4950126 0.308338E-05 0.540E-02 0.60 1.0 T 3 -167.4950059 0.671622E-05 0.635E-02 0.60 1.0 T 4 -167.4950197 -0.138530E-04 0.201E-02 0.60 1.0 T 5 -167.4950290 -0.930195E-05 0.372E-03 0.60 2.7 T 6 -167.4950292 -0.159565E-06 0.250E-03 0.60 4.0 T 7 -167.4950292 -0.413284E-07 0.137E-03 0.60 7.4 T 8 -167.4950293 -0.188397E-07 0.506E-04 0.60 20.0 T 9 -167.4950293 -0.210892E-08 0.271E-04 0.60 37.3 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.066 sec * total energy : -165.3410677 Eh change -0.1318577E-03 Eh gradient norm : 0.0025297 Eh/α predicted -0.5982609E-04 ( -54.63%) displ. norm : 0.3817045 α lambda -0.1017763E-03 maximum displ.: 0.2372076 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -167.4948046 -0.167495E+03 0.462E-02 0.60 0.0 T 2 -167.4948026 0.201715E-05 0.377E-02 0.60 1.0 T 3 -167.4948026 0.109990E-07 0.395E-02 0.60 1.0 T 4 -167.4948064 -0.375901E-05 0.127E-02 0.60 1.0 T 5 -167.4948096 -0.321112E-05 0.218E-03 0.60 4.6 T 6 -167.4948096 -0.460892E-07 0.170E-03 0.60 5.9 T 7 -167.4948096 -0.259300E-07 0.838E-04 0.60 12.1 T 8 -167.4948097 -0.692293E-08 0.288E-04 0.60 35.1 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.066 sec * total energy : -165.3411634 Eh change -0.9571296E-04 Eh gradient norm : 0.0026124 Eh/α predicted -0.5830740E-04 ( -39.08%) displ. norm : 0.4343026 α lambda -0.1352187E-03 maximum displ.: 0.2724619 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -167.4946514 -0.167495E+03 0.548E-02 0.59 0.0 T 2 -167.4946480 0.339498E-05 0.475E-02 0.59 1.0 T 3 -167.4946505 -0.246734E-05 0.444E-02 0.59 1.0 T 4 -167.4946541 -0.363164E-05 0.146E-02 0.59 1.0 T 5 -167.4946578 -0.362291E-05 0.256E-03 0.59 4.0 T 6 -167.4946578 -0.603455E-07 0.206E-03 0.59 4.9 T 7 -167.4946579 -0.393272E-07 0.926E-04 0.59 10.9 T 8 -167.4946579 -0.100686E-07 0.304E-04 0.59 33.2 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.066 sec * total energy : -165.3412875 Eh change -0.1240858E-03 Eh gradient norm : 0.0024487 Eh/α predicted -0.8036693E-04 ( -35.23%) displ. norm : 0.5124869 α lambda -0.1587884E-03 maximum displ.: 0.3228025 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -167.4939519 -0.167494E+03 0.661E-02 0.59 0.0 T 2 -167.4939454 0.644335E-05 0.604E-02 0.59 1.0 T 3 -167.4939525 -0.710360E-05 0.507E-02 0.59 1.0 T 4 -167.4939556 -0.309740E-05 0.167E-02 0.59 1.0 T 5 -167.4939610 -0.533553E-05 0.316E-03 0.59 3.2 T 6 -167.4939611 -0.108015E-06 0.242E-03 0.59 4.2 T 7 -167.4939611 -0.487362E-07 0.107E-03 0.59 9.5 T 8 -167.4939611 -0.187259E-07 0.366E-04 0.59 27.6 T 9 -167.4939611 -0.291138E-08 0.216E-04 0.59 46.9 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.066 sec * total energy : -165.3414272 Eh change -0.1397646E-03 Eh gradient norm : 0.0024658 Eh/α predicted -0.1002485E-03 ( -28.27%) displ. norm : 0.5188203 α lambda -0.1500339E-03 maximum displ.: 0.3276458 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -167.4933021 -0.167493E+03 0.682E-02 0.58 0.0 T 2 -167.4932934 0.871744E-05 0.648E-02 0.58 1.0 T 3 -167.4933043 -0.109106E-04 0.503E-02 0.58 1.0 T 4 -167.4933055 -0.121015E-05 0.168E-02 0.58 1.0 T 5 -167.4933120 -0.652389E-05 0.336E-03 0.58 3.0 T 6 -167.4933122 -0.142990E-06 0.240E-03 0.58 4.2 T 7 -167.4933122 -0.372798E-07 0.110E-03 0.58 9.2 T 8 -167.4933122 -0.271490E-07 0.405E-04 0.58 24.9 T 9 -167.4933122 -0.589691E-08 0.217E-04 0.58 46.6 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.066 sec * total energy : -165.3415578 Eh change -0.1305168E-03 Eh gradient norm : 0.0027155 Eh/α predicted -0.9521056E-04 ( -27.05%) displ. norm : 0.5131625 α lambda -0.1443145E-03 maximum displ.: 0.3249950 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -167.4932424 -0.167493E+03 0.688E-02 0.58 0.0 T 2 -167.4932325 0.989870E-05 0.663E-02 0.58 1.0 T 3 -167.4932452 -0.127260E-04 0.499E-02 0.58 1.0 T 4 -167.4932452 -0.765382E-08 0.166E-02 0.58 1.0 T 5 -167.4932526 -0.738277E-05 0.343E-03 0.58 2.9 T 6 -167.4932528 -0.175957E-06 0.226E-03 0.58 4.5 T 7 -167.4932528 -0.205885E-07 0.114E-03 0.58 8.9 T 8 -167.4932528 -0.350038E-07 0.455E-04 0.58 22.2 T 9 -167.4932528 -0.947850E-08 0.213E-04 0.58 47.4 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.066 sec * total energy : -165.3416833 Eh change -0.1255193E-03 Eh gradient norm : 0.0028964 Eh/α predicted -0.9115939E-04 ( -27.37%) displ. norm : 0.5950761 α lambda -0.1762814E-03 maximum displ.: 0.3772304 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -167.4935352 -0.167494E+03 0.812E-02 0.57 0.0 T 2 -167.4935222 0.129502E-04 0.771E-02 0.57 1.0 T 3 -167.4935382 -0.160202E-04 0.592E-02 0.57 1.0 T 4 -167.4935392 -0.981651E-06 0.186E-02 0.57 1.0 T 5 -167.4935489 -0.969255E-05 0.404E-03 0.57 2.5 T 6 -167.4935492 -0.268968E-06 0.248E-03 0.57 4.1 T 7 -167.4935492 -0.136120E-07 0.136E-03 0.57 7.5 T 8 -167.4935492 -0.484627E-07 0.573E-04 0.57 17.6 T 9 -167.4935493 -0.158597E-07 0.244E-04 0.57 41.3 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.066 sec * total energy : -165.3418430 Eh change -0.1596709E-03 Eh gradient norm : 0.0030303 Eh/α predicted -0.1193533E-03 ( -25.25%) displ. norm : 0.7358941 α lambda -0.2439859E-03 maximum displ.: 0.4650312 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -167.4939270 -0.167494E+03 0.102E-01 0.56 0.0 T 2 -167.4939111 0.159184E-04 0.929E-02 0.56 1.0 T 3 -167.4939292 -0.181259E-04 0.754E-02 0.56 1.0 T 4 -167.4939351 -0.582374E-05 0.215E-02 0.56 1.0 T 5 -167.4939474 -0.123429E-04 0.501E-03 0.56 2.0 T 6 -167.4939478 -0.387123E-06 0.294E-03 0.56 3.4 T 7 -167.4939478 -0.257225E-07 0.164E-03 0.56 6.2 T 8 -167.4939479 -0.521111E-07 0.783E-04 0.56 12.9 T 9 -167.4939479 -0.237119E-07 0.287E-04 0.56 35.2 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.066 sec * total energy : -165.3420623 Eh change -0.2193944E-03 Eh gradient norm : 0.0032500 Eh/α predicted -0.1880588E-03 ( -14.28%) displ. norm : 0.6866718 α lambda -0.2599385E-03 maximum displ.: 0.4263000 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -167.4961063 -0.167496E+03 0.974E-02 0.55 0.0 T 2 -167.4960960 0.102862E-04 0.859E-02 0.55 1.0 T 3 -167.4961076 -0.116378E-04 0.716E-02 0.55 1.0 T 4 -167.4961151 -0.748293E-05 0.178E-02 0.55 1.0 T 5 -167.4961243 -0.917547E-05 0.476E-03 0.55 2.1 T 6 -167.4961246 -0.327012E-06 0.266E-03 0.55 3.8 T 7 -167.4961247 -0.450344E-07 0.154E-03 0.55 6.6 T 8 -167.4961247 -0.215459E-07 0.804E-04 0.55 12.6 T 9 -167.4961247 -0.179637E-07 0.244E-04 0.55 41.3 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.066 sec * total energy : -165.3422833 Eh change -0.2209201E-03 Eh gradient norm : 0.0031307 Eh/α predicted -0.1912528E-03 ( -13.43%) displ. norm : 0.7708819 α lambda -0.2381856E-03 maximum displ.: 0.4788186 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -167.4931522 -0.167493E+03 0.108E-01 0.54 0.0 T 2 -167.4931417 0.105439E-04 0.958E-02 0.54 1.0 T 3 -167.4931556 -0.139556E-04 0.776E-02 0.54 1.0 T 4 -167.4931636 -0.798479E-05 0.167E-02 0.54 1.0 T 5 -167.4931743 -0.107410E-04 0.486E-03 0.54 2.1 T 6 -167.4931746 -0.306691E-06 0.311E-03 0.54 3.2 T 7 -167.4931747 -0.327859E-07 0.148E-03 0.54 6.8 T 8 -167.4931747 -0.278854E-07 0.854E-04 0.54 11.8 T 9 -167.4931747 -0.213629E-07 0.268E-04 0.54 37.7 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.066 sec * total energy : -165.3424827 Eh change -0.1994030E-03 Eh gradient norm : 0.0041843 Eh/α predicted -0.1898686E-03 ( -4.78%) displ. norm : 0.6334589 α lambda -0.2649853E-03 maximum displ.: 0.3649811 α in ANC's #3, #2, #10, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -167.4989093 -0.167499E+03 0.930E-02 0.54 0.0 T 2 -167.4989051 0.420212E-05 0.786E-02 0.54 1.0 T 3 -167.4989158 -0.107831E-04 0.645E-02 0.54 1.0 T 4 -167.4989200 -0.413305E-05 0.148E-02 0.54 1.0 T 5 -167.4989295 -0.955972E-05 0.477E-03 0.54 2.1 T 6 -167.4989300 -0.511368E-06 0.210E-03 0.54 4.8 T 7 -167.4989301 -0.849874E-07 0.135E-03 0.54 7.5 T 8 -167.4989302 -0.248877E-07 0.728E-04 0.54 13.9 T 9 -167.4989302 -0.309507E-07 0.276E-04 0.54 36.7 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.066 sec * total energy : -165.3426610 Eh change -0.1783218E-03 Eh gradient norm : 0.0040075 Eh/α predicted -0.1856601E-03 ( 4.12%) displ. norm : 0.7624740 α lambda -0.2342127E-03 maximum displ.: 0.4741059 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 89 .............................. ........................................................................ 1 -167.4921679 -0.167492E+03 0.104E-01 0.52 0.0 T 2 -167.4921485 0.193468E-04 0.940E-02 0.53 1.0 T 3 -167.4921695 -0.209654E-04 0.741E-02 0.52 1.0 T 4 -167.4921797 -0.101416E-04 0.150E-02 0.52 1.0 T 5 -167.4921911 -0.113984E-04 0.444E-03 0.53 2.3 T 6 -167.4921918 -0.719039E-06 0.307E-03 0.53 3.3 T 7 -167.4921919 -0.162055E-06 0.147E-03 0.53 6.9 T 8 -167.4921919 -0.676715E-08 0.878E-04 0.53 11.5 T 9 -167.4921920 -0.518256E-07 0.301E-04 0.53 33.5 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.066 sec * total energy : -165.3428332 Eh change -0.1721897E-03 Eh gradient norm : 0.0049742 Eh/α predicted -0.1851892E-03 ( 7.55%) displ. norm : 0.4462757 α lambda -0.2001928E-03 maximum displ.: 0.2659483 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 90 .............................. ........................................................................ 1 -167.4931622 -0.167493E+03 0.591E-02 0.52 0.0 T 2 -167.4931453 0.168747E-04 0.538E-02 0.53 1.0 T 3 -167.4931610 -0.156903E-04 0.425E-02 0.52 1.0 T 4 -167.4931681 -0.712352E-05 0.111E-02 0.52 1.0 T 5 -167.4931742 -0.610002E-05 0.338E-03 0.52 3.0 T 6 -167.4931750 -0.793030E-06 0.140E-03 0.52 7.2 T 7 -167.4931751 -0.900585E-07 0.136E-03 0.52 7.4 T 8 -167.4931751 -0.319602E-07 0.561E-04 0.52 18.0 T 9 -167.4931752 -0.296819E-08 0.247E-04 0.52 40.9 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.066 sec * total energy : -165.3429904 Eh change -0.1572339E-03 Eh gradient norm : 0.0048705 Eh/α predicted -0.1200324E-03 ( -23.66%) displ. norm : 0.5058479 α lambda -0.2043602E-03 maximum displ.: 0.2981940 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 91 .............................. ........................................................................ 1 -167.4959178 -0.167496E+03 0.662E-02 0.52 0.0 T 2 -167.4959198 -0.203501E-05 0.472E-02 0.52 1.0 T 3 -167.4959141 0.572290E-05 0.544E-02 0.52 1.0 T 4 -167.4959233 -0.917694E-05 0.937E-03 0.52 1.1 T 5 -167.4959261 -0.280491E-05 0.368E-03 0.52 2.7 T 6 -167.4959262 -0.106723E-06 0.139E-03 0.52 7.3 T 7 -167.4959262 -0.273218E-07 0.107E-03 0.52 9.4 T 8 -167.4959263 -0.230027E-07 0.685E-04 0.52 14.8 T 9 -167.4959263 -0.320989E-08 0.227E-04 0.52 44.4 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.066 sec * total energy : -165.3431372 Eh change -0.1468332E-03 Eh gradient norm : 0.0044672 Eh/α predicted -0.1283276E-03 ( -12.60%) displ. norm : 0.5298325 α lambda -0.1305676E-03 maximum displ.: 0.3248239 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 92 .............................. ........................................................................ 1 -167.4959137 -0.167496E+03 0.661E-02 0.51 0.0 T 2 -167.4959161 -0.240256E-05 0.474E-02 0.51 1.0 T 3 -167.4959128 0.331825E-05 0.534E-02 0.51 1.0 T 4 -167.4959181 -0.527661E-05 0.891E-03 0.51 1.1 T 5 -167.4959208 -0.277095E-05 0.339E-03 0.51 3.0 T 6 -167.4959209 -0.877374E-07 0.129E-03 0.51 7.8 T 7 -167.4959209 -0.228344E-07 0.897E-04 0.51 11.3 T 8 -167.4959210 -0.102567E-07 0.621E-04 0.51 16.3 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.066 sec * total energy : -165.3432430 Eh change -0.1057869E-03 Eh gradient norm : 0.0042018 Eh/α predicted -0.8361391E-04 ( -20.96%) displ. norm : 0.4527602 α lambda -0.1524308E-03 maximum displ.: 0.2691655 α in ANC's #3, #2, #4, ... * RMSD in coord.: 1.0638121 α energy gain -0.2916351E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0012717442849772E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010116 0.010251 0.010412 0.010589 0.010662 0.010718 0.010800 0.010864 0.011035 0.011239 0.011320 Highest eigenvalues 2.251670 2.254506 2.256573 2.293216 2.397629 2.399408 ........................................................................ .............................. CYCLE 93 .............................. ........................................................................ 1 -167.5010091 -0.167501E+03 0.546E-02 0.50 0.0 T 2 -167.5010108 -0.165768E-05 0.359E-02 0.50 1.0 T 3 -167.5009980 0.127832E-04 0.468E-02 0.51 1.0 T 4 -167.5010128 -0.147734E-04 0.137E-02 0.50 1.0 T 5 -167.5010163 -0.354843E-05 0.372E-03 0.50 2.7 T 6 -167.5010165 -0.178452E-06 0.121E-03 0.50 8.4 T 7 -167.5010165 -0.971778E-08 0.978E-04 0.50 10.3 T 8 -167.5010165 -0.196760E-07 0.498E-04 0.50 20.3 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.066 sec * total energy : -165.3433392 Eh change -0.9621256E-04 Eh gradient norm : 0.0035369 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0423940 α lambda -0.4302880E-04 maximum displ.: 0.0152650 α in ANC's #10, #22, #28, ... ........................................................................ .............................. CYCLE 94 .............................. ........................................................................ 1 -167.5000746 -0.167500E+03 0.110E-02 0.50 0.0 T 2 -167.5000740 0.531171E-06 0.832E-03 0.50 1.2 T 3 -167.5000734 0.586269E-06 0.106E-02 0.50 1.0 T 4 -167.5000746 -0.115194E-05 0.440E-03 0.50 2.3 T 5 -167.5000752 -0.660252E-06 0.828E-04 0.50 12.2 T 6 -167.5000753 -0.127953E-07 0.397E-04 0.50 25.5 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.066 sec * total energy : -165.3433763 Eh change -0.3708171E-04 Eh gradient norm : 0.0020048 Eh/α predicted -0.2280388E-04 ( -38.50%) displ. norm : 0.1221414 α lambda -0.8033908E-04 maximum displ.: 0.0465290 α in ANC's #10, #22, #4, ... ........................................................................ .............................. CYCLE 95 .............................. ........................................................................ 1 -167.4990064 -0.167499E+03 0.281E-02 0.50 0.0 T 2 -167.4989992 0.723270E-05 0.211E-02 0.50 1.0 T 3 -167.4989964 0.277404E-05 0.218E-02 0.50 1.0 T 4 -167.4990111 -0.147408E-04 0.131E-02 0.50 1.0 T 5 -167.4990125 -0.138161E-05 0.268E-03 0.50 3.8 T 6 -167.4990126 -0.118469E-06 0.108E-03 0.50 9.4 T 7 -167.4990126 -0.995621E-08 0.661E-04 0.50 15.3 T 8 -167.4990127 -0.636220E-08 0.347E-04 0.50 29.1 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.066 sec * total energy : -165.3434236 Eh change -0.4726038E-04 Eh gradient norm : 0.0019052 Eh/α predicted -0.4076944E-04 ( -13.73%) displ. norm : 0.1061471 α lambda -0.2418458E-04 maximum displ.: 0.0412081 α in ANC's #10, #4, #1, ... ........................................................................ .............................. CYCLE 96 .............................. ........................................................................ 1 -167.4995212 -0.167500E+03 0.216E-02 0.51 0.0 T 2 -167.4995116 0.967724E-05 0.233E-02 0.50 1.0 T 3 -167.4995257 -0.141159E-04 0.142E-02 0.51 1.0 T 4 -167.4995240 0.173468E-05 0.884E-03 0.51 1.1 T 5 -167.4995274 -0.347314E-05 0.224E-03 0.50 4.5 T 6 -167.4995276 -0.146544E-06 0.915E-04 0.50 11.0 T 7 -167.4995276 -0.340440E-07 0.489E-04 0.50 20.6 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.066 sec * total energy : -165.3434391 Eh change -0.1552715E-04 Eh gradient norm : 0.0024584 Eh/α predicted -0.1215356E-04 ( -21.73%) displ. norm : 0.0676690 α lambda -0.2532755E-04 maximum displ.: 0.0265866 α in ANC's #10, #4, #1, ... ........................................................................ .............................. CYCLE 97 .............................. ........................................................................ 1 -167.5002129 -0.167500E+03 0.138E-02 0.50 0.0 T 2 -167.5002115 0.144512E-05 0.135E-02 0.50 1.0 T 3 -167.5002136 -0.210717E-05 0.750E-03 0.50 1.3 T 4 -167.5002137 -0.116450E-06 0.576E-03 0.50 1.8 T 5 -167.5002142 -0.437681E-06 0.110E-03 0.50 9.2 T 6 -167.5002142 -0.210843E-07 0.493E-04 0.50 20.5 T 7 -167.5002142 -0.334961E-08 0.253E-04 0.50 39.9 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.066 sec * total energy : -165.3434573 Eh change -0.1819399E-04 Eh gradient norm : 0.0016010 Eh/α predicted -0.1272267E-04 ( -30.07%) displ. norm : 0.1397419 α lambda -0.2796225E-04 maximum displ.: 0.0583239 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 98 .............................. ........................................................................ 1 -167.5011890 -0.167501E+03 0.229E-02 0.50 0.0 T 2 -167.5011886 0.376873E-06 0.208E-02 0.50 1.0 T 3 -167.5011900 -0.143166E-05 0.131E-02 0.50 1.0 T 4 -167.5011899 0.107704E-06 0.887E-03 0.50 1.1 T 5 -167.5011907 -0.786267E-06 0.136E-03 0.50 7.4 T 6 -167.5011907 -0.351707E-07 0.829E-04 0.50 12.2 T 7 -167.5011907 -0.140254E-07 0.512E-04 0.50 19.7 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.066 sec * total energy : -165.3434837 Eh change -0.2635741E-04 Eh gradient norm : 0.0018956 Eh/α predicted -0.1410722E-04 ( -46.48%) displ. norm : 0.1446553 α lambda -0.2091612E-04 maximum displ.: 0.0640881 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 99 .............................. ........................................................................ 1 -167.5007901 -0.167501E+03 0.202E-02 0.50 0.0 T 2 -167.5007885 0.165174E-05 0.186E-02 0.50 1.0 T 3 -167.5007913 -0.285135E-05 0.129E-02 0.50 1.0 T 4 -167.5007917 -0.410537E-06 0.834E-03 0.50 1.2 T 5 -167.5007926 -0.822137E-06 0.208E-03 0.50 4.8 T 6 -167.5007926 -0.545265E-07 0.685E-04 0.50 14.7 T 7 -167.5007926 -0.230747E-08 0.439E-04 0.50 23.0 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.066 sec * total energy : -165.3435095 Eh change -0.2581087E-04 Eh gradient norm : 0.0018432 Eh/α predicted -0.1055738E-04 ( -59.10%) displ. norm : 0.2878219 α lambda -0.3598119E-04 maximum displ.: 0.1327117 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 100 .............................. ........................................................................ 1 -167.4995582 -0.167500E+03 0.373E-02 0.51 0.0 T 2 -167.4995541 0.405099E-05 0.301E-02 0.50 1.0 T 3 -167.4995579 -0.374503E-05 0.242E-02 0.51 1.0 T 4 -167.4995622 -0.429909E-05 0.167E-02 0.51 1.0 T 5 -167.4995643 -0.210725E-05 0.299E-03 0.50 3.4 T 6 -167.4995644 -0.948091E-07 0.126E-03 0.50 8.0 T 7 -167.4995644 -0.116647E-07 0.680E-04 0.50 14.8 T 8 -167.4995644 -0.862144E-09 0.569E-04 0.50 17.8 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.066 sec * total energy : -165.3435451 Eh change -0.3566048E-04 Eh gradient norm : 0.0015339 Eh/α predicted -0.1866677E-04 ( -47.65%) displ. norm : 0.2255371 α lambda -0.2134912E-04 maximum displ.: 0.1120630 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 101 .............................. ........................................................................ 1 -167.4994756 -0.167499E+03 0.312E-02 0.52 0.0 T 2 -167.4994682 0.746026E-05 0.329E-02 0.51 1.0 T 3 -167.4994837 -0.155953E-04 0.190E-02 0.51 1.0 T 4 -167.4994810 0.278269E-05 0.139E-02 0.51 1.0 T 5 -167.4994854 -0.446563E-05 0.341E-03 0.51 3.0 T 6 -167.4994856 -0.145817E-06 0.122E-03 0.51 8.3 T 7 -167.4994856 -0.105296E-07 0.750E-04 0.51 13.5 T 8 -167.4994856 -0.734636E-08 0.446E-04 0.51 22.7 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.066 sec * total energy : -165.3435650 Eh change -0.1987217E-04 Eh gradient norm : 0.0017121 Eh/α predicted -0.1091762E-04 ( -45.06%) displ. norm : 0.1641352 α lambda -0.1831586E-04 maximum displ.: 0.0893007 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 102 .............................. ........................................................................ 1 -167.5001061 -0.167500E+03 0.184E-02 0.51 0.0 T 2 -167.5001049 0.125912E-05 0.157E-02 0.51 1.0 T 3 -167.5001068 -0.190385E-05 0.126E-02 0.51 1.0 T 4 -167.5001076 -0.796379E-06 0.865E-03 0.51 1.2 T 5 -167.5001081 -0.535280E-06 0.149E-03 0.51 6.8 T 6 -167.5001081 -0.300479E-07 0.655E-04 0.51 15.4 T 7 -167.5001082 -0.561258E-08 0.438E-04 0.51 23.1 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.066 sec * total energy : -165.3435866 Eh change -0.2157829E-04 Eh gradient norm : 0.0012106 Eh/α predicted -0.9269001E-05 ( -57.04%) displ. norm : 0.2170195 α lambda -0.2743409E-04 maximum displ.: 0.1242805 α in ANC's #1, #2, #9, ... ........................................................................ .............................. CYCLE 103 .............................. ........................................................................ 1 -167.5008849 -0.167501E+03 0.223E-02 0.51 0.0 T 2 -167.5008823 0.266992E-05 0.212E-02 0.51 1.0 T 3 -167.5008876 -0.534840E-05 0.157E-02 0.51 1.0 T 4 -167.5008869 0.738632E-06 0.988E-03 0.51 1.0 T 5 -167.5008890 -0.209911E-05 0.200E-03 0.51 5.0 T 6 -167.5008890 -0.747797E-07 0.991E-04 0.51 10.2 T 7 -167.5008891 -0.300871E-07 0.623E-04 0.51 16.2 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.066 sec * total energy : -165.3436178 Eh change -0.3120894E-04 Eh gradient norm : 0.0014066 Eh/α predicted -0.1400668E-04 ( -55.12%) displ. norm : 0.2501257 α lambda -0.2608544E-04 maximum displ.: 0.1465951 α in ANC's #1, #2, #9, ... ........................................................................ .............................. CYCLE 104 .............................. ........................................................................ 1 -167.5009922 -0.167501E+03 0.247E-02 0.51 0.0 T 2 -167.5009876 0.456958E-05 0.235E-02 0.50 1.0 T 3 -167.5009948 -0.720781E-05 0.158E-02 0.51 1.0 T 4 -167.5009954 -0.595864E-06 0.905E-03 0.51 1.1 T 5 -167.5009970 -0.159968E-05 0.185E-03 0.51 5.5 T 6 -167.5009971 -0.116854E-06 0.782E-04 0.51 12.9 T 7 -167.5009971 -0.133044E-07 0.610E-04 0.51 16.6 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.066 sec * total energy : -165.3436487 Eh change -0.3086654E-04 Eh gradient norm : 0.0015919 Eh/α predicted -0.1340958E-04 ( -56.56%) displ. norm : 0.2612904 α lambda -0.2509889E-04 maximum displ.: 0.1562680 α in ANC's #1, #2, #9, ... ........................................................................ .............................. CYCLE 105 .............................. ........................................................................ 1 -167.5009847 -0.167501E+03 0.258E-02 0.51 0.0 T 2 -167.5009781 0.659217E-05 0.279E-02 0.50 1.0 T 3 -167.5009896 -0.114929E-04 0.151E-02 0.51 1.0 T 4 -167.5009886 0.101918E-05 0.100E-02 0.51 1.0 T 5 -167.5009908 -0.220767E-05 0.221E-03 0.51 4.6 T 6 -167.5009909 -0.101827E-06 0.118E-03 0.51 8.6 T 7 -167.5009909 -0.302968E-07 0.609E-04 0.51 16.6 T 8 -167.5009909 -0.223267E-08 0.270E-04 0.51 37.4 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.066 sec * total energy : -165.3436818 Eh change -0.3313514E-04 Eh gradient norm : 0.0015186 Eh/α predicted -0.1293073E-04 ( -60.98%) displ. norm : 0.3279169 α lambda -0.3483891E-04 maximum displ.: 0.1975574 α in ANC's #1, #2, #9, ... ........................................................................ .............................. CYCLE 106 .............................. ........................................................................ 1 -167.5006110 -0.167501E+03 0.330E-02 0.51 0.0 T 2 -167.5005956 0.154269E-04 0.358E-02 0.50 1.0 T 3 -167.5006191 -0.235349E-04 0.184E-02 0.51 1.0 T 4 -167.5006190 0.127391E-06 0.121E-02 0.51 1.0 T 5 -167.5006217 -0.268841E-05 0.265E-03 0.51 3.8 T 6 -167.5006218 -0.114091E-06 0.149E-03 0.51 6.8 T 7 -167.5006218 -0.386822E-07 0.657E-04 0.51 15.4 T 8 -167.5006218 -0.399694E-09 0.371E-04 0.51 27.2 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.066 sec * total energy : -165.3437283 Eh change -0.4650421E-04 Eh gradient norm : 0.0012651 Eh/α predicted -0.1825524E-04 ( -60.74%) displ. norm : 0.4290748 α lambda -0.4743952E-04 maximum displ.: 0.2604179 α in ANC's #1, #2, #9, ... ........................................................................ .............................. CYCLE 107 .............................. ........................................................................ 1 -167.5002228 -0.167500E+03 0.444E-02 0.51 0.0 T 2 -167.5001932 0.295868E-04 0.490E-02 0.50 1.0 T 3 -167.5002373 -0.440667E-04 0.243E-02 0.51 1.0 T 4 -167.5002372 0.413673E-07 0.160E-02 0.51 1.0 T 5 -167.5002417 -0.442691E-05 0.372E-03 0.50 2.7 T 6 -167.5002419 -0.182396E-06 0.199E-03 0.50 5.1 T 7 -167.5002419 -0.599262E-07 0.762E-04 0.50 13.3 T 8 -167.5002419 0.142091E-08 0.498E-04 0.50 20.3 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.066 sec * total energy : -165.3437892 Eh change -0.6089090E-04 Eh gradient norm : 0.0014566 Eh/α predicted -0.2566649E-04 ( -57.85%) displ. norm : 0.4870738 α lambda -0.5043914E-04 maximum displ.: 0.2994397 α in ANC's #1, #2, #9, ... ........................................................................ .............................. CYCLE 108 .............................. ........................................................................ 1 -167.4997902 -0.167500E+03 0.489E-02 0.51 0.0 T 2 -167.4997600 0.302337E-04 0.487E-02 0.50 1.0 T 3 -167.4998005 -0.405262E-04 0.293E-02 0.50 1.0 T 4 -167.4998051 -0.455111E-05 0.174E-02 0.50 1.0 T 5 -167.4998101 -0.499464E-05 0.378E-03 0.50 2.7 T 6 -167.4998102 -0.177343E-06 0.219E-03 0.50 4.6 T 7 -167.4998103 -0.671613E-07 0.829E-04 0.50 12.2 T 8 -167.4998103 0.356627E-08 0.524E-04 0.50 19.3 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.066 sec * total energy : -165.3438519 Eh change -0.6266030E-04 Eh gradient norm : 0.0018195 Eh/α predicted -0.2788203E-04 ( -55.50%) displ. norm : 0.4769444 α lambda -0.4640029E-04 maximum displ.: 0.2985873 α in ANC's #1, #2, #9, ... ........................................................................ .............................. CYCLE 109 .............................. ........................................................................ 1 -167.4997381 -0.167500E+03 0.464E-02 0.50 0.0 T 2 -167.4997107 0.273256E-04 0.446E-02 0.49 1.0 T 3 -167.4997440 -0.332959E-04 0.283E-02 0.50 1.0 T 4 -167.4997518 -0.778773E-05 0.156E-02 0.50 1.0 T 5 -167.4997554 -0.359322E-05 0.372E-03 0.50 2.7 T 6 -167.4997556 -0.148160E-06 0.194E-03 0.50 5.2 T 7 -167.4997556 -0.530971E-07 0.754E-04 0.50 13.4 T 8 -167.4997556 0.237020E-08 0.503E-04 0.50 20.1 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.066 sec * total energy : -165.3439076 Eh change -0.5571591E-04 Eh gradient norm : 0.0019473 Eh/α predicted -0.2554937E-04 ( -54.14%) displ. norm : 0.3830533 α lambda -0.3664440E-04 maximum displ.: 0.2464393 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 110 .............................. ........................................................................ 1 -167.5008259 -0.167501E+03 0.348E-02 0.50 0.0 T 2 -167.5008196 0.627705E-05 0.265E-02 0.50 1.0 T 3 -167.5008143 0.528747E-05 0.267E-02 0.50 1.0 T 4 -167.5008302 -0.158783E-04 0.107E-02 0.50 1.0 T 5 -167.5008319 -0.172673E-05 0.236E-03 0.50 4.3 T 6 -167.5008320 -0.688591E-07 0.138E-03 0.50 7.3 T 7 -167.5008320 -0.266604E-07 0.694E-04 0.50 14.5 T 8 -167.5008320 -0.557748E-09 0.324E-04 0.50 31.2 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.066 sec * total energy : -165.3439532 Eh change -0.4567934E-04 Eh gradient norm : 0.0014007 Eh/α predicted -0.1951925E-04 ( -57.27%) displ. norm : 0.3922563 α lambda -0.3714859E-04 maximum displ.: 0.2536583 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 111 .............................. ........................................................................ 1 -167.5008316 -0.167501E+03 0.351E-02 0.50 0.0 T 2 -167.5008317 -0.175938E-06 0.219E-02 0.49 1.0 T 3 -167.5008118 0.198914E-04 0.263E-02 0.50 1.0 T 4 -167.5008342 -0.223948E-04 0.838E-03 0.49 1.2 T 5 -167.5008352 -0.923579E-06 0.209E-03 0.49 4.8 T 6 -167.5008352 -0.429903E-07 0.987E-04 0.49 10.2 T 7 -167.5008352 -0.500114E-08 0.101E-03 0.49 10.0 T 8 -167.5008352 -0.140584E-07 0.320E-04 0.49 31.5 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.066 sec * total energy : -165.3440007 Eh change -0.4747187E-04 Eh gradient norm : 0.0012175 Eh/α predicted -0.1984654E-04 ( -58.19%) displ. norm : 0.4180188 α lambda -0.4286407E-04 maximum displ.: 0.2764817 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 112 .............................. ........................................................................ 1 -167.5021273 -0.167502E+03 0.376E-02 0.49 0.0 T 2 -167.5021296 -0.226367E-05 0.232E-02 0.49 1.0 T 3 -167.5021266 0.299430E-05 0.271E-02 0.49 1.0 T 4 -167.5021301 -0.351660E-05 0.744E-03 0.49 1.4 T 5 -167.5021312 -0.107486E-05 0.277E-03 0.49 3.7 T 6 -167.5021312 -0.500298E-07 0.108E-03 0.49 9.4 T 7 -167.5021312 -0.635760E-08 0.688E-04 0.49 14.7 T 8 -167.5021312 -0.386578E-08 0.363E-04 0.49 27.9 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.066 sec * total energy : -165.3440543 Eh change -0.5353468E-04 Eh gradient norm : 0.0014702 Eh/α predicted -0.2309846E-04 ( -56.85%) displ. norm : 0.5319034 α lambda -0.4732618E-04 maximum displ.: 0.3442645 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 113 .............................. ........................................................................ 1 -167.5005712 -0.167501E+03 0.496E-02 0.49 0.0 T 2 -167.5005733 -0.206364E-05 0.326E-02 0.49 1.0 T 3 -167.5005653 0.798234E-05 0.399E-02 0.49 1.0 T 4 -167.5005752 -0.989005E-05 0.108E-02 0.49 1.0 T 5 -167.5005780 -0.274508E-05 0.389E-03 0.49 2.6 T 6 -167.5005782 -0.196772E-06 0.140E-03 0.49 7.2 T 7 -167.5005782 -0.104861E-07 0.961E-04 0.49 10.5 T 8 -167.5005782 -0.136876E-07 0.461E-04 0.49 21.9 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.066 sec * total energy : -165.3441095 Eh change -0.5528416E-04 Eh gradient norm : 0.0020323 Eh/α predicted -0.2664013E-04 ( -51.81%) displ. norm : 0.3043475 α lambda -0.4367429E-04 maximum displ.: 0.2028016 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 114 .............................. ........................................................................ 1 -167.5013322 -0.167501E+03 0.278E-02 0.48 0.0 T 2 -167.5013299 0.230874E-05 0.197E-02 0.49 1.0 T 3 -167.5013242 0.571657E-05 0.206E-02 0.48 1.0 T 4 -167.5013341 -0.984159E-05 0.936E-03 0.49 1.1 T 5 -167.5013360 -0.194084E-05 0.282E-03 0.49 3.6 T 6 -167.5013363 -0.343630E-06 0.763E-04 0.49 13.2 T 7 -167.5013364 -0.620912E-08 0.557E-04 0.49 18.2 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.066 sec * total energy : -165.3441480 Eh change -0.3846691E-04 Eh gradient norm : 0.0016185 Eh/α predicted -0.2386260E-04 ( -37.97%) displ. norm : 0.5695948 α lambda -0.5138606E-04 maximum displ.: 0.3803173 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 115 .............................. ........................................................................ 1 -167.5020863 -0.167502E+03 0.516E-02 0.48 0.0 T 2 -167.5020866 -0.395055E-06 0.364E-02 0.48 1.0 T 3 -167.5020798 0.686439E-05 0.428E-02 0.48 1.0 T 4 -167.5020910 -0.112588E-04 0.153E-02 0.48 1.0 T 5 -167.5020960 -0.499584E-05 0.394E-03 0.48 2.6 T 6 -167.5020967 -0.650483E-06 0.137E-03 0.48 7.4 T 7 -167.5020967 -0.174404E-07 0.104E-03 0.48 9.7 T 8 -167.5020967 -0.215641E-07 0.462E-04 0.48 21.9 T 9 -167.5020967 -0.109318E-07 0.296E-04 0.48 34.2 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.066 sec * total energy : -165.3442140 Eh change -0.6597051E-04 Eh gradient norm : 0.0015802 Eh/α predicted -0.2940326E-04 ( -55.43%) displ. norm : 0.6055672 α lambda -0.5152632E-04 maximum displ.: 0.4041545 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 116 .............................. ........................................................................ 1 -167.5016229 -0.167502E+03 0.553E-02 0.47 0.0 T 2 -167.5016229 0.355120E-07 0.432E-02 0.48 1.0 T 3 -167.5016244 -0.150665E-05 0.440E-02 0.47 1.0 T 4 -167.5016276 -0.324411E-05 0.165E-02 0.47 1.0 T 5 -167.5016338 -0.620864E-05 0.431E-03 0.48 2.3 T 6 -167.5016343 -0.434933E-06 0.150E-03 0.47 6.8 T 7 -167.5016343 -0.129835E-07 0.109E-03 0.47 9.3 T 8 -167.5016343 -0.678588E-08 0.527E-04 0.47 19.2 T 9 -167.5016343 -0.669471E-08 0.254E-04 0.47 39.8 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.066 sec * total energy : -165.3442838 Eh change -0.6977632E-04 Eh gradient norm : 0.0017091 Eh/α predicted -0.2996789E-04 ( -57.05%) displ. norm : 0.6174292 α lambda -0.5733723E-04 maximum displ.: 0.4145633 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 117 .............................. ........................................................................ 1 -167.5015947 -0.167502E+03 0.570E-02 0.47 0.0 T 2 -167.5015930 0.175735E-05 0.450E-02 0.47 1.0 T 3 -167.5015940 -0.106232E-05 0.436E-02 0.47 1.0 T 4 -167.5016004 -0.635165E-05 0.211E-02 0.47 1.0 T 5 -167.5016056 -0.521636E-05 0.411E-03 0.47 2.5 T 6 -167.5016061 -0.467854E-06 0.159E-03 0.47 6.4 T 7 -167.5016061 -0.277319E-07 0.106E-03 0.47 9.5 T 8 -167.5016061 -0.113673E-07 0.449E-04 0.47 22.5 T 9 -167.5016061 -0.712330E-08 0.226E-04 0.47 44.8 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.066 sec * total energy : -165.3443579 Eh change -0.7412133E-04 Eh gradient norm : 0.0018642 Eh/α predicted -0.3352850E-04 ( -54.77%) displ. norm : 0.6441058 α lambda -0.6213528E-04 maximum displ.: 0.4366595 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 118 .............................. ........................................................................ 1 -167.5022205 -0.167502E+03 0.612E-02 0.47 0.0 T 2 -167.5022118 0.865347E-05 0.522E-02 0.46 1.0 T 3 -167.5022183 -0.647673E-05 0.458E-02 0.47 1.0 T 4 -167.5022283 -0.998055E-05 0.218E-02 0.47 1.0 T 5 -167.5022337 -0.537638E-05 0.428E-03 0.47 2.4 T 6 -167.5022342 -0.576485E-06 0.176E-03 0.47 5.8 T 7 -167.5022343 -0.425164E-07 0.108E-03 0.47 9.3 T 8 -167.5022343 -0.100196E-07 0.450E-04 0.47 22.4 T 9 -167.5022343 -0.531656E-08 0.258E-04 0.47 39.2 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.066 sec * total energy : -165.3444304 Eh change -0.7255476E-04 Eh gradient norm : 0.0022860 Eh/α predicted -0.3680160E-04 ( -49.28%) displ. norm : 0.3383843 α lambda -0.4506230E-04 maximum displ.: 0.2316062 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 119 .............................. ........................................................................ 1 -167.5024176 -0.167502E+03 0.331E-02 0.47 0.0 T 2 -167.5024127 0.493782E-05 0.265E-02 0.46 1.0 T 3 -167.5024111 0.155404E-05 0.247E-02 0.47 1.0 T 4 -167.5024204 -0.926015E-05 0.114E-02 0.47 1.0 T 5 -167.5024220 -0.162369E-05 0.215E-03 0.47 4.7 T 6 -167.5024222 -0.155877E-06 0.883E-04 0.47 11.4 T 7 -167.5024222 -0.158751E-07 0.559E-04 0.47 18.1 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.066 sec * total energy : -165.3444662 Eh change -0.3578704E-04 Eh gradient norm : 0.0019434 Eh/α predicted -0.2511278E-04 ( -29.83%) displ. norm : 0.4598944 α lambda -0.4369272E-04 maximum displ.: 0.3185832 α in ANC's #1, #2, #7, ... ........................................................................ .............................. CYCLE 120 .............................. ........................................................................ 1 -167.5038822 -0.167504E+03 0.483E-02 0.47 0.0 T 2 -167.5038524 0.297921E-04 0.407E-02 0.46 1.0 T 3 -167.5038594 -0.702092E-05 0.339E-02 0.47 1.0 T 4 -167.5038915 -0.321433E-04 0.181E-02 0.47 1.0 T 5 -167.5038979 -0.635198E-05 0.309E-03 0.47 3.3 T 6 -167.5038983 -0.363359E-06 0.138E-03 0.47 7.3 T 7 -167.5038983 -0.424919E-07 0.861E-04 0.47 11.7 T 8 -167.5038983 -0.154293E-07 0.474E-04 0.47 21.3 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.066 sec * total energy : -165.3445132 Eh change -0.4694356E-04 Eh gradient norm : 0.0014888 Eh/α predicted -0.2390372E-04 ( -49.08%) displ. norm : 0.3581387 α lambda -0.3037468E-04 maximum displ.: 0.2461623 α in ANC's #1, #2, #7, ... * RMSD in coord.: 0.8804800 α energy gain -0.1270127E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0071813645672488E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010159 0.010332 0.010473 0.010589 0.010729 0.010767 0.010875 0.010984 0.011205 0.011431 0.011572 Highest eigenvalues 2.250693 2.252725 2.256169 2.299248 2.380861 2.400579 ........................................................................ .............................. CYCLE 121 .............................. ........................................................................ 1 -167.5022449 -0.167502E+03 0.395E-02 0.47 0.0 T 2 -167.5022391 0.575303E-05 0.320E-02 0.47 1.0 T 3 -167.5022422 -0.308549E-05 0.274E-02 0.47 1.0 T 4 -167.5022485 -0.627615E-05 0.848E-03 0.47 1.2 T 5 -167.5022522 -0.370938E-05 0.441E-03 0.47 2.3 T 6 -167.5022526 -0.329347E-06 0.119E-03 0.47 8.5 T 7 -167.5022526 -0.251703E-07 0.773E-04 0.47 13.1 T 8 -167.5022526 -0.172460E-07 0.344E-04 0.47 29.3 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.066 sec * total energy : -165.3445470 Eh change -0.3387307E-04 Eh gradient norm : 0.0015583 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0409267 α lambda -0.1411827E-04 maximum displ.: 0.0162716 α in ANC's #3, #5, #24, ... ........................................................................ .............................. CYCLE 122 .............................. ........................................................................ 1 -167.5034719 -0.167503E+03 0.790E-03 0.47 0.0 T 2 -167.5034687 0.319764E-05 0.732E-03 0.47 1.4 T 3 -167.5034710 -0.227458E-05 0.512E-03 0.47 2.0 T 4 -167.5034730 -0.200976E-05 0.462E-03 0.47 2.2 T 5 -167.5034732 -0.177504E-06 0.812E-04 0.47 12.4 T 6 -167.5034732 -0.120044E-07 0.364E-04 0.47 27.8 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.066 sec * total energy : -165.3445629 Eh change -0.1581689E-04 Eh gradient norm : 0.0007311 Eh/α predicted -0.7107210E-05 ( -55.07%) displ. norm : 0.1199798 α lambda -0.2532751E-04 maximum displ.: 0.0492512 α in ANC's #3, #5, #24, ... ........................................................................ .............................. CYCLE 123 .............................. ........................................................................ 1 -167.5043947 -0.167504E+03 0.208E-02 0.47 0.0 T 2 -167.5043785 0.161872E-04 0.214E-02 0.48 1.0 T 3 -167.5043959 -0.174111E-04 0.103E-02 0.47 1.0 T 4 -167.5043944 0.154423E-05 0.122E-02 0.47 1.0 T 5 -167.5044013 -0.689863E-05 0.180E-03 0.47 5.6 T 6 -167.5044013 -0.650145E-07 0.978E-04 0.47 10.3 T 7 -167.5044014 -0.262080E-07 0.366E-04 0.47 27.6 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.066 sec * total energy : -165.3445903 Eh change -0.2748029E-04 Eh gradient norm : 0.0019473 Eh/α predicted -0.1274829E-04 ( -53.61%) displ. norm : 0.1803816 α lambda -0.2757705E-04 maximum displ.: 0.0768909 α in ANC's #3, #5, #1, ... ........................................................................ .............................. CYCLE 124 .............................. ........................................................................ 1 -167.5037475 -0.167504E+03 0.277E-02 0.48 0.0 T 2 -167.5037026 0.448693E-04 0.297E-02 0.48 1.0 T 3 -167.5037522 -0.495960E-04 0.153E-02 0.47 1.0 T 4 -167.5037600 -0.776642E-05 0.160E-02 0.48 1.0 T 5 -167.5037634 -0.343096E-05 0.278E-03 0.48 3.6 T 6 -167.5037635 -0.369581E-07 0.117E-03 0.48 8.6 T 7 -167.5037635 -0.988374E-07 0.399E-04 0.48 25.3 T 8 -167.5037635 0.476774E-09 0.326E-04 0.48 31.0 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.066 sec * total energy : -165.3446173 Eh change -0.2693555E-04 Eh gradient norm : 0.0016697 Eh/α predicted -0.1398836E-04 ( -48.07%) displ. norm : 0.1798516 α lambda -0.2290507E-04 maximum displ.: 0.0789176 α in ANC's #3, #5, #1, ... ........................................................................ .............................. CYCLE 125 .............................. ........................................................................ 1 -167.5030771 -0.167503E+03 0.294E-02 0.49 0.0 T 2 -167.5030756 0.152481E-05 0.259E-02 0.48 1.0 T 3 -167.5030801 -0.448538E-05 0.172E-02 0.48 1.0 T 4 -167.5030802 -0.166503E-06 0.832E-03 0.48 1.2 T 5 -167.5030821 -0.180930E-05 0.261E-03 0.48 3.9 T 6 -167.5030822 -0.139676E-06 0.112E-03 0.48 9.0 T 7 -167.5030822 0.966054E-10 0.867E-04 0.48 11.6 T 8 -167.5030822 -0.662777E-08 0.356E-04 0.48 28.3 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.066 sec * total energy : -165.3446331 Eh change -0.1582240E-04 Eh gradient norm : 0.0015918 Eh/α predicted -0.1162428E-04 ( -26.53%) displ. norm : 0.1572496 α lambda -0.2484206E-04 maximum displ.: 0.0718545 α in ANC's #3, #5, #1, ... ........................................................................ .............................. CYCLE 126 .............................. ........................................................................ 1 -167.5030301 -0.167503E+03 0.257E-02 0.48 0.0 T 2 -167.5029802 0.498518E-04 0.378E-02 0.49 1.0 T 3 -167.5030467 -0.664538E-04 0.114E-02 0.48 1.0 T 4 -167.5030462 0.536330E-06 0.118E-02 0.48 1.0 T 5 -167.5030477 -0.156598E-05 0.299E-03 0.48 3.4 T 6 -167.5030479 -0.197197E-06 0.938E-04 0.48 10.8 T 7 -167.5030480 -0.344108E-07 0.384E-04 0.48 26.3 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.066 sec * total energy : -165.3446539 Eh change -0.2076231E-04 Eh gradient norm : 0.0013187 Eh/α predicted -0.1256079E-04 ( -39.50%) displ. norm : 0.1169549 α lambda -0.1877142E-04 maximum displ.: 0.0522109 α in ANC's #3, #5, #1, ... ........................................................................ .............................. CYCLE 127 .............................. ........................................................................ 1 -167.5029563 -0.167503E+03 0.152E-02 0.48 0.0 T 2 -167.5029545 0.178040E-05 0.209E-02 0.49 1.0 T 3 -167.5029573 -0.279420E-05 0.778E-03 0.48 1.3 T 4 -167.5029567 0.584731E-06 0.614E-03 0.48 1.6 T 5 -167.5029574 -0.671562E-06 0.869E-04 0.48 11.6 T 6 -167.5029574 -0.162894E-07 0.633E-04 0.48 16.0 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.066 sec * total energy : -165.3446770 Eh change -0.2313710E-04 Eh gradient norm : 0.0012051 Eh/α predicted -0.9443201E-05 ( -59.19%) displ. norm : 0.2925536 α lambda -0.3681855E-04 maximum displ.: 0.1324066 α in ANC's #3, #5, #1, ... ........................................................................ .............................. CYCLE 128 .............................. ........................................................................ 1 -167.5025056 -0.167503E+03 0.351E-02 0.49 0.0 T 2 -167.5024913 0.142393E-04 0.441E-02 0.49 1.0 T 3 -167.5025130 -0.216900E-04 0.199E-02 0.49 1.0 T 4 -167.5025095 0.352609E-05 0.983E-03 0.49 1.0 T 5 -167.5025141 -0.464957E-05 0.449E-03 0.49 2.2 T 6 -167.5025145 -0.376899E-06 0.114E-03 0.49 8.9 T 7 -167.5025146 -0.309800E-07 0.105E-03 0.49 9.6 T 8 -167.5025146 -0.108217E-07 0.454E-04 0.49 22.3 T 9 -167.5025146 -0.215167E-08 0.252E-04 0.49 40.1 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.066 sec * total energy : -165.3447130 Eh change -0.3599926E-04 Eh gradient norm : 0.0013301 Eh/α predicted -0.1911482E-04 ( -46.90%) displ. norm : 0.2104781 α lambda -0.1731563E-04 maximum displ.: 0.1003602 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 129 .............................. ........................................................................ 1 -167.5028045 -0.167503E+03 0.278E-02 0.49 0.0 T 2 -167.5027997 0.479126E-05 0.454E-02 0.49 1.0 T 3 -167.5028070 -0.729434E-05 0.104E-02 0.49 1.0 T 4 -167.5028063 0.665773E-06 0.790E-03 0.49 1.3 T 5 -167.5028071 -0.795934E-06 0.201E-03 0.49 5.0 T 6 -167.5028071 -0.603536E-07 0.800E-04 0.49 12.6 T 7 -167.5028072 -0.961583E-08 0.379E-04 0.49 26.6 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.066 sec * total energy : -165.3447301 Eh change -0.1709793E-04 Eh gradient norm : 0.0009824 Eh/α predicted -0.8828484E-05 ( -48.37%) displ. norm : 0.1819748 α lambda -0.1697786E-04 maximum displ.: 0.0897911 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 130 .............................. ........................................................................ 1 -167.5033815 -0.167503E+03 0.271E-02 0.50 0.0 T 2 -167.5033725 0.899916E-05 0.345E-02 0.50 1.0 T 3 -167.5033885 -0.160123E-04 0.127E-02 0.50 1.0 T 4 -167.5033878 0.727967E-06 0.822E-03 0.50 1.2 T 5 -167.5033894 -0.162850E-05 0.298E-03 0.50 3.4 T 6 -167.5033896 -0.199263E-06 0.126E-03 0.50 8.0 T 7 -167.5033896 -0.103978E-07 0.705E-04 0.50 14.3 T 8 -167.5033896 -0.282162E-08 0.408E-04 0.50 24.8 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.066 sec * total energy : -165.3447494 Eh change -0.1932745E-04 Eh gradient norm : 0.0010134 Eh/α predicted -0.8614200E-05 ( -55.43%) displ. norm : 0.2384324 α lambda -0.2375003E-04 maximum displ.: 0.1184695 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 131 .............................. ........................................................................ 1 -167.5036775 -0.167504E+03 0.344E-02 0.50 0.0 T 2 -167.5036731 0.441318E-05 0.486E-02 0.50 1.0 T 3 -167.5036826 -0.950570E-05 0.138E-02 0.50 1.0 T 4 -167.5036814 0.119012E-05 0.117E-02 0.50 1.0 T 5 -167.5036829 -0.148831E-05 0.270E-03 0.50 3.7 T 6 -167.5036830 -0.141572E-06 0.118E-03 0.50 8.6 T 7 -167.5036831 -0.247846E-07 0.590E-04 0.50 17.1 T 8 -167.5036831 -0.258333E-08 0.291E-04 0.50 34.7 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.066 sec * total energy : -165.3447756 Eh change -0.2623096E-04 Eh gradient norm : 0.0011469 Eh/α predicted -0.1217863E-04 ( -53.57%) displ. norm : 0.2462280 α lambda -0.2109338E-04 maximum displ.: 0.1234071 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 132 .............................. ........................................................................ 1 -167.5032955 -0.167503E+03 0.388E-02 0.51 0.0 T 2 -167.5032908 0.470523E-05 0.544E-02 0.51 1.0 T 3 -167.5033030 -0.122116E-04 0.157E-02 0.51 1.0 T 4 -167.5033019 0.112163E-05 0.136E-02 0.51 1.0 T 5 -167.5033036 -0.166511E-05 0.333E-03 0.51 3.0 T 6 -167.5033038 -0.179550E-06 0.178E-03 0.51 5.7 T 7 -167.5033038 -0.215549E-07 0.762E-04 0.51 13.3 T 8 -167.5033038 -0.352432E-08 0.398E-04 0.51 25.4 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.066 sec * total energy : -165.3447966 Eh change -0.2096845E-04 Eh gradient norm : 0.0011098 Eh/α predicted -0.1083257E-04 ( -48.34%) displ. norm : 0.1560041 α lambda -0.1348989E-04 maximum displ.: 0.0716706 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 133 .............................. ........................................................................ 1 -167.5035511 -0.167504E+03 0.217E-02 0.51 0.0 T 2 -167.5035490 0.207835E-05 0.297E-02 0.51 1.0 T 3 -167.5035528 -0.381691E-05 0.103E-02 0.51 1.0 T 4 -167.5035524 0.397918E-06 0.770E-03 0.51 1.3 T 5 -167.5035530 -0.565242E-06 0.151E-03 0.51 6.7 T 6 -167.5035530 -0.480707E-07 0.754E-04 0.51 13.4 T 7 -167.5035530 -0.548533E-08 0.425E-04 0.51 23.8 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.066 sec * total energy : -165.3448113 Eh change -0.1464494E-04 Eh gradient norm : 0.0009164 Eh/α predicted -0.6819817E-05 ( -53.43%) displ. norm : 0.1644655 α lambda -0.1372735E-04 maximum displ.: 0.0798936 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 134 .............................. ........................................................................ 1 -167.5030215 -0.167503E+03 0.235E-02 0.52 0.0 T 2 -167.5030183 0.317701E-05 0.326E-02 0.52 1.0 T 3 -167.5030236 -0.530177E-05 0.115E-02 0.52 1.0 T 4 -167.5030231 0.494275E-06 0.890E-03 0.52 1.1 T 5 -167.5030238 -0.718569E-06 0.175E-03 0.52 5.8 T 6 -167.5030239 -0.455310E-07 0.908E-04 0.52 11.1 T 7 -167.5030239 -0.598294E-08 0.472E-04 0.52 21.4 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.066 sec * total energy : -165.3448260 Eh change -0.1478039E-04 Eh gradient norm : 0.0007386 Eh/α predicted -0.6947323E-05 ( -53.00%) displ. norm : 0.1317800 α lambda -0.1010283E-04 maximum displ.: 0.0652484 α in ANC's #2, #12, #3, ... ........................................................................ .............................. CYCLE 135 .............................. ........................................................................ 1 -167.5031002 -0.167503E+03 0.201E-02 0.52 0.0 T 2 -167.5030965 0.367970E-05 0.219E-02 0.52 1.0 T 3 -167.5031014 -0.486419E-05 0.127E-02 0.52 1.0 T 4 -167.5031010 0.341621E-06 0.840E-03 0.52 1.2 T 5 -167.5031021 -0.110715E-05 0.118E-03 0.52 8.5 T 6 -167.5031022 -0.374726E-07 0.645E-04 0.52 15.7 T 7 -167.5031022 -0.486426E-08 0.431E-04 0.52 23.4 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.066 sec * total energy : -165.3448358 Eh change -0.9770863E-05 Eh gradient norm : 0.0007752 Eh/α predicted -0.5095036E-05 ( -47.85%) displ. norm : 0.0741823 α lambda -0.4891684E-05 maximum displ.: 0.0406653 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 136 .............................. ........................................................................ 1 -167.5027832 -0.167503E+03 0.115E-02 0.52 0.0 T 2 -167.5027825 0.708407E-06 0.949E-03 0.52 1.1 T 3 -167.5027827 -0.201808E-06 0.841E-03 0.52 1.2 T 4 -167.5027835 -0.828531E-06 0.478E-03 0.52 2.1 T 5 -167.5027837 -0.122481E-06 0.616E-04 0.52 16.4 T 6 -167.5027837 -0.112916E-07 0.312E-04 0.52 32.4 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.066 sec * total energy : -165.3448411 Eh change -0.5252508E-05 Eh gradient norm : 0.0005506 Eh/α predicted -0.2454937E-05 ( -53.26%) displ. norm : 0.0640896 α lambda -0.4467854E-05 maximum displ.: 0.0351958 α in ANC's #2, #4, #3, ... ........................................................................ .............................. CYCLE 137 .............................. ........................................................................ 1 -167.5028519 -0.167503E+03 0.117E-02 0.52 0.0 T 2 -167.5028506 0.128308E-05 0.111E-02 0.52 1.0 T 3 -167.5028522 -0.154280E-05 0.647E-03 0.52 1.6 T 4 -167.5028525 -0.302268E-06 0.518E-03 0.52 1.9 T 5 -167.5028527 -0.182863E-06 0.708E-04 0.52 14.3 T 6 -167.5028527 -0.673202E-08 0.349E-04 0.52 28.9 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.066 sec * total energy : -165.3448461 Eh change -0.5005143E-05 Eh gradient norm : 0.0004011 Eh/α predicted -0.2242532E-05 ( -55.20%) displ. norm : 0.0764343 α lambda -0.4608672E-05 maximum displ.: 0.0417221 α in ANC's #2, #4, #3, ... ........................................................................ .............................. CYCLE 138 .............................. ........................................................................ 1 -167.5028650 -0.167503E+03 0.129E-02 0.52 0.0 T 2 -167.5028634 0.163099E-05 0.134E-02 0.52 1.0 T 3 -167.5028658 -0.237920E-05 0.785E-03 0.52 1.3 T 4 -167.5028656 0.194536E-06 0.616E-03 0.52 1.6 T 5 -167.5028661 -0.510772E-06 0.773E-04 0.52 13.1 T 6 -167.5028661 -0.925837E-08 0.534E-04 0.52 18.9 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.066 sec * total energy : -165.3448510 Eh change -0.4962814E-05 Eh gradient norm : 0.0004943 Eh/α predicted -0.2313694E-05 ( -53.38%) displ. norm : 0.0769104 α lambda -0.3883869E-05 maximum displ.: 0.0431803 α in ANC's #2, #3, #4, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 138 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0413700 Eh -25.9601 kcal/mol total RMSD : 2.6259072 a0 1.3896 Å total power (kW/mol): -0.7870786 (step) -3.8035 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 28.557 sec optimizer setup ... 0 min, 0.001 sec ( 0.005%) model hessian ... 0 min, 1.070 sec ( 3.746%) ANC generation ... 0 min, 0.059 sec ( 0.205%) coordinate transformation ... 0 min, 0.010 sec ( 0.034%) single point calculation ... 0 min, 27.245 sec ( 95.406%) optimization log ... 0 min, 0.068 sec ( 0.237%) hessian update ... 0 min, 0.011 sec ( 0.040%) rational function ... 0 min, 0.054 sec ( 0.188%) ================ final structure: ================ 98 xtb: 6.5.1 (b24c23e) N -2.31377201983276 3.48305735803984 6.14902390287646 Mo -2.61752759248775 1.70460689298653 5.39961076120498 N -2.72012596052905 0.82467188279354 7.11200290597664 C -1.55702972257914 0.71753359874700 7.97683368299509 C -0.51649062145717 1.76197495348144 7.59295724862842 N -0.46481569168795 1.86786448071703 6.11883263823340 C 0.03757063611421 3.19779638432445 5.73897006757350 C -1.06527360395906 4.21323677912924 6.06100978105102 C 0.41825068736968 0.82046760718653 5.56646783227139 C -0.24067265818554 0.33377939356791 4.27297019092169 N -1.62521831056063 0.17889436883994 4.61920753427418 H -1.11388656120625 4.98343434038263 5.27902564739847 H -0.85343546704148 4.71733509797403 7.01440576542344 H 0.26301216814788 3.19590779370563 4.67017386861358 H 0.95766422336621 3.42858853823436 6.28816979031534 H 0.21232666554903 -0.60161921321169 3.93555188903592 H -0.11240144793554 1.07893127313681 3.47311974703366 H 0.45824616793205 -0.01972195728498 6.26257965953559 H 1.42848310603245 1.20375623411076 5.40407609972196 H -1.82937775215626 0.85588335385847 9.03068632540802 H -1.13917361737874 -0.29728903333662 7.87602082063750 H -0.80428383095010 2.72722370349962 8.01341786113727 H 0.47026783436513 1.49825612949601 7.98713546243441 C -3.27411290865599 4.07302797673801 7.04464491727592 C -3.54669271539386 5.57897521763108 6.84134046835921 O -4.37859706525622 5.85468332176614 5.71471025709310 C -3.83166101232400 6.21902690882812 4.56716577563221 O -2.64125123372560 6.27861210201290 4.35285773472582 C -4.88166382666970 6.61924675242785 3.57539243304788 N -5.90918338621996 7.26434322436691 4.08082675617831 C -6.84304038519502 7.69775931008415 3.22579587854048 N -6.83417105424719 7.56936668414235 1.93242863759135 C -5.79799589713556 6.90700058172407 1.38031253567051 C -5.75246300275074 6.73303378419710 -0.01826216908698 C -4.71271472731176 6.04889883333200 -0.58365078794283 C -3.68847087013059 5.50874341440867 0.21400577684491 C -3.69975164147996 5.66361860809874 1.57312678653465 C -4.74702462311166 6.37762622382567 2.18661876115939 C -2.19455119661228 -1.13461404220914 4.51662235436579 C -3.19991277362392 -1.21017777835941 3.33063831353851 O -3.63112128136880 0.07690230013480 2.86721953073223 C -4.11390531715107 0.93094979300982 3.76976280373904 O -4.22056783727262 0.59844051118418 4.99221191777412 C -4.92510792090049 2.06961462357530 3.34161027627003 N -5.11414804857575 2.90917059144481 4.36277407002939 C -5.98358110434078 3.90485770274100 4.18389283735580 N -6.64543832031485 4.16732657074251 3.09375144042289 C -6.42044602784848 3.38803806079031 2.01374189827212 C -7.09572746205488 3.67139810852622 0.81294675297519 C -6.88628697256932 2.88630491995483 -0.28911940652111 C -6.00188339296959 1.79839880361533 -0.23375966791048 C -5.33428160377167 1.49118541032949 0.92286988057022 C -5.52753005348638 2.27608770944112 2.07433145088461 C -3.80805201001498 0.04804999403500 7.67152772266938 C -4.90792445363054 0.92939980548955 8.27879784286198 O -5.67236083432941 1.60261812609070 7.26716255129076 C -6.54773841068365 0.86267228938340 6.60776355896786 O -6.68562936711807 -0.33216240532652 6.75021441871960 C -7.45017010344016 1.66533193184341 5.72009340764339 N -7.94721646946899 2.76184659743809 6.24655969708491 C -8.86934740844182 3.42046387329419 5.53060451971331 N -9.33130265754613 3.09102482539669 4.36218809751618 C -8.81597034493348 1.99032654919615 3.77710156172902 C -9.25690793862850 1.61238278187574 2.49232009467888 C -8.74040791463772 0.49367424661300 1.89959088907301 C -7.77738691079025 -0.29281628940063 2.55664835867280 C -7.32843167881872 0.04665789564109 3.80353477943185 C -7.83805214453591 1.19465380577919 4.44206083028494 H -2.92303926330993 3.97303934178276 8.08825078845826 H -4.22498683360524 3.54055877795643 6.93307851713729 H -2.61583888352805 6.14367537808730 6.73915052124509 H -4.11546405064598 5.94813495154331 7.69806115453715 H -7.68011375385907 8.22130064923295 3.66966361877626 H -6.55426164954730 7.14910314099818 -0.60709870714568 H -4.67283879234146 5.91349022012477 -1.65366783550615 H -2.88496439859197 4.96656788519393 -0.26019988784238 H -2.91827228558348 5.24556826021065 2.18860554393227 H -2.71474298262321 -1.38692583798006 5.44839647612358 H -1.41560767785069 -1.88478522788845 4.34653392214936 H -4.07930185587933 -1.79775561514326 3.61542892960944 H -2.73477671991771 -1.64797977758456 2.44555358204383 H -6.16877441610165 4.54711566005700 5.03279521409522 H -7.76817546040366 4.51385187587839 0.80099220229997 H -7.40376800111457 3.10323008232448 -1.21072955475994 H -5.84919077039525 1.19733534228106 -1.11677520646639 H -4.65148216781591 0.65867655633868 0.96386312659498 H -4.28118584215857 -0.56229181721841 6.89618686691872 H -3.45043582270331 -0.62405780798747 8.45976352712049 H -5.58609208079032 0.30588225039985 8.87053875902899 H -4.48879484304776 1.72812796160782 8.89301785385499 H -9.27412400617665 4.31152721749310 5.99286418254792 H -9.99825513805977 2.22896916093974 2.01025054095791 H -9.07570257475209 0.20023494054790 0.91674985564725 H -7.39786403671225 -1.17570852597280 2.06556098828340 H -6.60059666078391 -0.55757499896502 4.32333204403484 N -2.26853534062128 2.52813878785127 3.80799317476179 N -2.06623017653398 3.10110211599285 2.77598102921443 H -1.17270983589966 2.98806083566653 2.27767174506392 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9537 N1-C8=1.4490 N1-C24=1.4396 Mo2-N1=1.9537 Mo2-N3=1.9280 Mo2-N6=2.2755 Mo2-N11=1.9803 Mo2-C42=2.3439 Mo2-O43=1.9898 Mo2-N96=1.8257 N3-Mo2=1.9280 N3-C4=1.4533 N3-C54=1.4491 C4-N3=1.4533 C4-C5=1.5235 C4-H20=1.0972 C4-H21=1.1021 C5-C4=1.5235 C5-N6=1.4788 C5-H22=1.0915 C5-H23=1.0948 N6-Mo2=2.2755 N6-C5=1.4788 N6-C7=1.4715 N6-C9=1.4771 C7-N6=1.4715 C7-C8=1.5333 C7-H14=1.0923 C7-H15=1.0961 C8-N1=1.4490 C8-C7=1.5333 C8-H12=1.0987 C8-H13=1.0991 C9-N6=1.4771 C9-C10=1.5311 C9-H18=1.0918 C9-H19=1.0926 C10-C9=1.5311 C10-N11=1.4356 C10-H16=1.0927 C10-H17=1.1007 N11-Mo2=1.9803 N11-C10=1.4356 N11-C39=1.4353 H12-C8=1.0987 H13-C8=1.0991 H14-C7=1.0923 H15-C7=1.0961 H16-C10=1.0927 H17-C10=1.1007 H18-C9=1.0918 H19-C9=1.0926 H20-C4=1.0972 H21-C4=1.1021 H22-C5=1.0915 H23-C5=1.0948 C24-N1=1.4396 C24-C25=1.5439 C24-H69=1.1056 C24-H70=1.0955 C25-C24=1.5439 C25-O26=1.4274 C25-H71=1.0935 C25-H72=1.0926 O26-C25=1.4274 O26-C27=1.3224 C27-O26=1.3224 C27-O28=1.2110 C27-C29=1.4988 O28-C27=1.2110 C29-C27=1.4988 C29-N30=1.3143 C29-C38=1.4161 N30-C29=1.3143 N30-C31=1.3383 C31-N30=1.3383 C31-N32=1.2998 C31-H73=1.0825 N32-C31=1.2998 N32-C33=1.3480 C33-N32=1.3480 C33-C34=1.4101 C33-C38=1.4265 C34-C33=1.4101 C34-C35=1.3670 C34-H74=1.0783 C35-C34=1.3670 C35-C36=1.4061 C35-H75=1.0793 C36-C35=1.4061 C36-C37=1.3680 C36-H76=1.0791 C37-C36=1.3680 C37-C38=1.4082 C37-H77=1.0790 C38-C29=1.4161 C38-C33=1.4265 C38-C37=1.4082 C39-N11=1.4353 C39-C40=1.5566 C39-H78=1.0966 C39-H79=1.0947 C40-C39=1.5566 C40-O41=1.4343 C40-H80=1.0953 C40-H81=1.0915 O41-C40=1.4343 O41-C42=1.3331 C42-Mo2=2.3439 C42-O41=1.3331 C42-O43=1.2713 C42-C44=1.4622 O43-Mo2=1.9898 O43-C42=1.2713 C44-C42=1.4622 C44-N45=1.3354 C44-C53=1.4183 N45-C44=1.3354 N45-C46=1.3339 C46-N45=1.3339 C46-N47=1.3021 C46-H82=1.0805 N47-C46=1.3021 N47-C48=1.3507 C48-N47=1.3507 C48-C49=1.4065 C48-C53=1.4274 C49-C48=1.4065 C49-C50=1.3692 C49-H83=1.0780 C50-C49=1.3692 C50-C51=1.4031 C50-H84=1.0790 C51-C50=1.4031 C51-C52=1.3704 C51-H85=1.0790 C52-C51=1.3704 C52-C53=1.4069 C52-H86=1.0775 C53-C44=1.4183 C53-C48=1.4274 C53-C52=1.4069 C54-N3=1.4491 C54-C55=1.5347 C54-H87=1.0943 C54-H88=1.0959 C55-C54=1.5347 C55-O56=1.4356 C55-H89=1.0949 C55-H90=1.0913 O56-C55=1.4356 O56-C57=1.3224 C57-O56=1.3224 C57-O58=1.2112 C57-C59=1.4989 O58-C57=1.2112 C59-C57=1.4989 C59-N60=1.3140 C59-C68=1.4161 N60-C59=1.3140 N60-C61=1.3404 C61-N60=1.3404 C61-N62=1.2989 C61-H91=1.0824 N62-C61=1.2989 N62-C63=1.3489 C63-N62=1.3489 C63-C64=1.4099 C63-C68=1.4253 C64-C63=1.4099 C64-C65=1.3673 C64-H92=1.0780 C65-C64=1.3673 C65-C66=1.4063 C65-H93=1.0791 C66-C65=1.4063 C66-C67=1.3680 C66-H94=1.0792 C67-C66=1.3680 C67-C68=1.4090 C67-H95=1.0794 C68-C59=1.4161 C68-C63=1.4253 C68-C67=1.4090 H69-C24=1.1056 H70-C24=1.0955 H71-C25=1.0935 H72-C25=1.0926 H73-C31=1.0825 H74-C34=1.0783 H75-C35=1.0793 H76-C36=1.0791 H77-C37=1.0790 H78-C39=1.0966 H79-C39=1.0947 H80-C40=1.0953 H81-C40=1.0915 H82-C46=1.0805 H83-C49=1.0780 H84-C50=1.0790 H85-C51=1.0790 H86-C52=1.0775 H87-C54=1.0943 H88-C54=1.0959 H89-C55=1.0949 H90-C55=1.0913 H91-C61=1.0824 H92-C64=1.0780 H93-C65=1.0791 H94-C66=1.0792 H95-C67=1.0794 N96-Mo2=1.8257 N96-N97=1.1976 N97-N96=1.1976 N97-H98=1.0293 H98-N97=1.0293 C H Rav=1.0893 sigma=0.0084 Rmin=1.0775 Rmax=1.1056 39 C C Rav=1.4363 sigma=0.0597 Rmin=1.3670 Rmax=1.5566 30 N H Rav=1.0293 sigma=0.0000 Rmin=1.0293 Rmax=1.0293 1 N C Rav=1.3816 sigma=0.0655 Rmin=1.2989 Rmax=1.4788 21 N N Rav=1.1976 sigma=0.0000 Rmin=1.1976 Rmax=1.1976 1 O C Rav=1.3299 sigma=0.0839 Rmin=1.2110 Rmax=1.4356 9 Mo C Rav=2.3439 sigma=0.0000 Rmin=2.3439 Rmax=2.3439 1 Mo N Rav=1.9926 sigma=0.1508 Rmin=1.8257 Rmax=2.2755 5 Mo O Rav=1.9898 sigma=0.0000 Rmin=1.9898 Rmax=1.9898 1 selected bond angles (degree) -------------------- C8-N1-Mo2=124.71 C24-N1-Mo2=120.53 C24-N1-C8=113.96 N3-Mo2-N1= 94.76 N6-Mo2-N1= 70.51 N6-Mo2-N3= 78.60 N11-Mo2-N1=140.77 N11-Mo2-N3= 91.44 N11-Mo2-N6= 72.89 C42-Mo2-N1=131.79 C42-Mo2-N3=115.66 C42-Mo2-N6=147.93 C42-Mo2-N11= 77.97 O43-Mo2-N1=135.22 O43-Mo2-N3= 83.41 O43-Mo2-N6=150.08 O43-Mo2-N11= 83.96 O43-Mo2-C42= 32.84 N96-Mo2-N1= 83.92 N96-Mo2-N3=172.03 N96-Mo2-N6= 93.57 N96-Mo2-N11= 84.73 N96-Mo2-C42= 70.41 N96-Mo2-O43=103.08 C4-N3-Mo2=121.30 C54-N3-Mo2=128.87 C54-N3-C4=109.36 C5-C4-N3=110.25 H20-C4-N3=111.32 H20-C4-C5=108.97 H21-C4-N3=108.47 H21-C4-C5=110.44 H21-C4-H20=107.34 N6-C5-C4=108.91 H22-C5-C4=109.22 H22-C5-N6=109.26 H23-C5-C4=111.08 H23-C5-N6=110.16 H23-C5-H22=108.18 C5-N6-Mo2=106.07 C7-N6-Mo2=107.83 C7-N6-C5=109.51 C9-N6-Mo2=113.36 C9-N6-C5=110.05 C9-N6-C7=109.89 C8-C7-N6=107.38 H14-C7-N6=108.75 H14-C7-C8=110.80 H15-C7-N6=110.34 H15-C7-C8=111.04 H15-C7-H14=108.50 C7-C8-N1=107.38 H12-C8-N1=111.00 H12-C8-C7=110.28 H13-C8-N1=110.15 H13-C8-C7=110.32 H13-C8-H12=107.72 C10-C9-N6=106.50 H18-C9-N6=109.22 H18-C9-C10=108.05 H19-C9-N6=111.07 H19-C9-C10=112.57 H19-C9-H18=109.32 N11-C10-C9=104.22 H16-C10-C9=110.77 H16-C10-N11=112.45 H17-C10-C9=110.40 H17-C10-N11=111.14 H17-C10-H16=107.87 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=110.17 N3-Mo2-N1-C24=301.09 N6-Mo2-N1-C8= 34.05 N6-Mo2-N1-C24=224.96 N11-Mo2-N1-C8= 12.02 N11-Mo2-N1-C24=202.93 C42-Mo2-N1-C8=241.26 C42-Mo2-N1-C24= 72.18 O43-Mo2-N1-C8=195.61 O43-Mo2-N1-C24= 26.53 N96-Mo2-N1-C8=298.07 N96-Mo2-N1-C24=128.98 C4-N3-Mo2-N1=292.71 C4-N3-Mo2-N6= 1.71 C4-N3-Mo2-N11= 73.94 C4-N3-Mo2-C42=151.27 C4-N3-Mo2-O43=157.68 C4-N3-Mo2-N96= 12.84 C54-N3-Mo2-N1=121.41 C54-N3-Mo2-N6=190.41 C54-N3-Mo2-N11=262.64 C54-N3-Mo2-C42=339.97 C54-N3-Mo2-O43=346.38 C54-N3-Mo2-N96=201.54 C5-C4-N3-Mo2= 20.08 C5-C4-N3-C54=192.91 H20-C4-N3-Mo2=141.14 H20-C4-N3-C54=313.97 H21-C4-N3-Mo2=259.03 H21-C4-N3-C54= 71.86 N6-C5-C4-N3=320.28 N6-C5-C4-H20=197.82 N6-C5-C4-H21= 80.15 H22-C5-C4-N3= 79.54 H22-C5-C4-H20=317.08 H22-C5-C4-H21=199.40 H23-C5-C4-N3=198.78 H23-C5-C4-H20= 76.32 H23-C5-C4-H21=318.64 C5-N6-Mo2-N1= 75.98 C5-N6-Mo2-N3=336.71 C5-N6-Mo2-N11=241.61 C5-N6-Mo2-C42=216.04 C5-N6-Mo2-O43=282.51 C5-N6-Mo2-N96=158.24 C7-N6-Mo2-N1=318.74 C7-N6-Mo2-N3=219.46 C7-N6-Mo2-N11=124.37 C7-N6-Mo2-C42= 98.79 C7-N6-Mo2-O43=165.27 C7-N6-Mo2-N96= 41.00 C9-N6-Mo2-N1=196.86 C9-N6-Mo2-N3= 97.58 C9-N6-Mo2-N11= 2.48 C9-N6-Mo2-C42=336.91 C9-N6-Mo2-O43= 43.38 C9-N6-Mo2-N96=279.11 Mo2-N6-C5-C4= 39.10 Mo2-N6-C5-H22=279.88 Mo2-N6-C5-H23=161.17 C7-N6-C5-C4=155.22 C7-N6-C5-H22= 35.99 C7-N6-C5-H23=277.28 C9-N6-C5-C4=276.12 C9-N6-C5-H22=156.89 C9-N6-C5-H23= 38.18 C8-C7-N6-Mo2= 43.59 C8-C7-N6-C5=288.60 C8-C7-N6-C9=167.60 H14-C7-N6-Mo2=283.64 H14-C7-N6-C5=168.65 H14-C7-N6-C9= 47.65 H15-C7-N6-Mo2=164.74 H15-C7-N6-C5= 49.75 H15-C7-N6-C9=288.75 C7-C8-N1-Mo2=340.98 C7-C8-N1-C24=150.70 H12-C8-N1-Mo2=101.59 H12-C8-N1-C24=271.31 H13-C8-N1-Mo2=220.81 H13-C8-N1-C24= 30.53 N1-C8-C7-N6=339.76 N1-C8-C7-H14= 98.40 N1-C8-C7-H15=219.06 H12-C8-C7-N6=218.70 H12-C8-C7-H14=337.33 H12-C8-C7-H15= 97.99 H13-C8-C7-N6= 99.82 H13-C8-C7-H14=218.46 H13-C8-C7-H15=339.12 C10-C9-N6-Mo2= 23.11 C10-C9-N6-C5=141.71 C10-C9-N6-C7=262.38 H18-C9-N6-Mo2=266.66 H18-C9-N6-C5= 25.26 H18-C9-N6-C7=145.93 H19-C9-N6-Mo2=146.01 H19-C9-N6-C5=264.61 H19-C9-N6-C7= 25.28 N11-C10-C9-N6=315.25 N11-C10-C9-H18= 72.47 N11-C10-C9-H19=193.29 H16-C10-C9-N6=194.08 H16-C10-C9-H18=311.31 H16-C10-C9-H19= 72.13 H17-C10-C9-N6= 74.67 H17-C10-C9-H18=191.90 H17-C10-C9-H19=312.71 CMA Distance (Angstroems) --------------------------- R(CMA): 3.1812 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 278 : : # atomic orbitals 277 : : # shells 157 : : # electrons 297 : : 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 -167.5028661 -0.167503E+03 0.167E-04 0.52 0.0 T 2 -167.5028661 -0.227374E-10 0.200E-04 0.52 50.5 T 3 -167.5028661 -0.524693E-09 0.832E-05 0.52 121.4 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8032499 -21.8575 ... ... ... ... 143 2.0000 -0.4160918 -11.3224 144 2.0000 -0.4150033 -11.2928 145 2.0000 -0.4070065 -11.0752 146 2.0000 -0.4003282 -10.8935 147 2.0000 -0.3962046 -10.7813 148 2.0000 -0.3895199 -10.5994 149 1.0000 -0.3673562 -9.9963 (HOMO) 150 0.0000 -0.3483668 -9.4795 (LUMO) 151 -0.3408007 -9.2737 152 -0.3376151 -9.1870 153 -0.3113561 -8.4724 154 -0.3004187 -8.1748 ... ... ... 277 1.9665476 53.5125 ------------------------------------------------------------- HL-Gap 0.0189893 Eh 0.5167 eV Fermi-level -0.3681496 Eh -10.0179 eV SCC (total) 0 d, 0 h, 0 min, 0.132 sec SCC setup ... 0 min, 0.003 sec ( 2.119%) Dispersion ... 0 min, 0.003 sec ( 2.227%) classical contributions ... 0 min, 0.000 sec ( 0.225%) integral evaluation ... 0 min, 0.015 sec ( 11.112%) iterations ... 0 min, 0.044 sec ( 33.209%) molecular gradient ... 0 min, 0.066 sec ( 49.933%) printout ... 0 min, 0.002 sec ( 1.147%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -165.344851033238 Eh :: :: total w/o Gsasa/hb -165.306203772073 Eh :: :: gradient norm 0.000499934420 Eh/a0 :: :: HOMO-LUMO gap 0.516725794213 eV :: ::.................................................:: :: SCC energy -167.502866117439 Eh :: :: -> isotropic ES 0.308391914798 Eh :: :: -> anisotropic ES -0.012699005229 Eh :: :: -> anisotropic XC 0.097013851172 Eh :: :: -> dispersion -0.175095915442 Eh :: :: -> Gsolv -0.102780305516 Eh :: :: -> Gelec -0.064133044351 Eh :: :: -> Gsasa -0.043171141037 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.144971876321 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00050 estimated CPU time 42.55 min estimated wall time 5.32 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 14.25 17.29 20.27 25.79 28.40 37.10 eigval : 40.86 43.34 46.98 54.06 56.91 61.96 eigval : 74.92 78.97 81.67 87.57 94.48 96.89 eigval : 99.03 106.28 108.18 121.81 123.70 128.98 eigval : 138.26 144.13 155.56 162.16 165.40 169.30 eigval : 171.17 188.69 192.45 200.61 204.31 209.35 eigval : 216.10 228.27 239.03 242.44 246.42 262.37 eigval : 273.81 280.82 286.02 289.06 301.45 304.17 eigval : 322.66 327.01 338.67 340.30 345.11 354.05 eigval : 364.16 376.26 384.68 388.82 391.87 401.37 eigval : 416.84 417.22 418.46 422.56 426.18 432.26 eigval : 435.24 436.50 442.40 444.86 455.57 467.26 eigval : 492.30 497.98 499.00 504.00 511.37 514.04 eigval : 516.37 517.34 527.70 543.29 550.93 559.10 eigval : 564.48 571.64 575.22 586.82 589.89 606.73 eigval : 622.24 626.04 631.57 643.22 650.08 653.28 eigval : 662.94 706.89 709.18 745.90 764.86 766.31 eigval : 767.39 770.13 776.83 777.30 779.25 782.92 eigval : 802.77 805.37 805.49 805.76 833.63 852.30 eigval : 855.88 866.30 874.73 875.70 878.75 879.86 eigval : 880.45 889.32 890.12 895.62 898.38 904.86 eigval : 913.25 917.24 918.98 921.12 927.99 928.89 eigval : 930.77 933.08 934.15 949.40 970.49 972.65 eigval : 983.20 986.23 989.36 1013.70 1018.28 1027.90 eigval : 1033.96 1035.08 1041.01 1043.26 1053.62 1060.82 eigval : 1062.96 1064.36 1066.88 1068.21 1077.41 1085.31 eigval : 1088.16 1111.32 1119.53 1121.84 1130.71 1135.91 eigval : 1138.58 1138.92 1144.90 1146.93 1149.32 1158.58 eigval : 1169.10 1175.62 1178.31 1181.01 1193.97 1195.64 eigval : 1198.47 1202.03 1205.05 1213.86 1215.54 1216.10 eigval : 1220.92 1222.61 1226.61 1228.37 1229.37 1231.05 eigval : 1232.93 1241.45 1242.26 1243.99 1256.61 1258.24 eigval : 1259.29 1283.34 1296.79 1301.48 1301.90 1302.30 eigval : 1304.14 1306.19 1306.95 1312.05 1316.29 1318.09 eigval : 1320.40 1325.09 1327.55 1334.03 1337.25 1337.77 eigval : 1338.51 1338.62 1349.00 1349.99 1381.93 1390.67 eigval : 1391.47 1405.67 1408.31 1410.22 1420.64 1428.12 eigval : 1431.56 1437.19 1437.44 1439.08 1452.56 1456.42 eigval : 1463.78 1464.12 1469.04 1471.80 1477.23 1479.18 eigval : 1480.12 1490.55 1516.68 1531.27 1535.28 1536.22 eigval : 1554.08 1555.23 1591.14 1599.85 1600.20 1710.43 eigval : 1720.49 1778.07 2793.54 2838.90 2848.92 2873.77 eigval : 2899.09 2905.15 2908.41 2924.29 2927.65 2930.06 eigval : 2934.10 2938.39 2940.88 2944.79 2946.17 2958.57 eigval : 2962.86 2964.04 2972.55 2973.25 2983.02 2983.46 eigval : 2986.83 2991.21 3050.12 3056.19 3057.99 3088.49 eigval : 3090.64 3090.66 3094.80 3095.50 3096.37 3102.64 eigval : 3103.82 3104.03 3112.71 3115.45 3116.84 3122.59 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8032496 -21.8575 ... ... ... ... 137 2.0000 -0.4477529 -12.1840 138 2.0000 -0.4440076 -12.0821 139 2.0000 -0.4435135 -12.0686 140 2.0000 -0.4426149 -12.0442 141 2.0000 -0.4382015 -11.9241 142 2.0000 -0.4353079 -11.8453 143 2.0000 -0.4160917 -11.3224 144 2.0000 -0.4150032 -11.2928 145 2.0000 -0.4070063 -11.0752 146 2.0000 -0.4003283 -10.8935 147 2.0000 -0.3962045 -10.7813 148 2.0000 -0.3895199 -10.5994 149 1.0000 -0.3673561 -9.9963 (HOMO) 150 0.0000 -0.3483667 -9.4795 (LUMO) 151 -0.3408005 -9.2737 152 -0.3376153 -9.1870 153 -0.3113560 -8.4724 154 -0.3004187 -8.1748 155 -0.2950032 -8.0274 156 -0.2933534 -7.9826 157 -0.2869849 -7.8093 158 -0.2802165 -7.6251 159 -0.2774678 -7.5503 160 -0.2742647 -7.4631 ... ... ... 277 1.9665480 53.5125 ------------------------------------------------------------- HL-Gap 0.0189894 Eh 0.5167 eV Fermi-level -0.3681496 Eh -10.0179 eV # Z covCN q C6AA α(0) 1 7 N 2.676 -0.256 26.644 7.666 2 42 Mo 6.556 0.616 356.807 38.851 3 7 N 2.674 -0.277 27.148 7.738 4 6 C 3.861 -0.005 20.620 6.458 5 6 C 3.817 -0.032 21.134 6.543 6 7 N 3.509 -0.098 23.154 7.147 7 6 C 3.809 -0.024 21.002 6.524 8 6 C 3.810 -0.010 20.753 6.485 9 6 C 3.788 -0.029 21.113 6.544 10 6 C 3.840 0.003 20.501 6.441 11 7 N 2.685 -0.259 26.725 7.678 12 1 H 0.923 0.094 1.842 2.122 13 1 H 0.923 0.076 2.022 2.223 14 1 H 0.924 0.087 1.911 2.162 15 1 H 0.924 0.106 1.732 2.058 16 1 H 0.924 0.093 1.849 2.126 17 1 H 0.923 0.056 2.243 2.342 18 1 H 0.924 0.109 1.706 2.043 19 1 H 0.924 0.105 1.739 2.062 20 1 H 0.924 0.077 2.007 2.216 21 1 H 0.923 0.076 2.025 2.225 22 1 H 0.924 0.098 1.805 2.101 23 1 H 0.924 0.107 1.721 2.052 24 6 C 3.843 0.003 20.496 6.440 25 6 C 3.692 0.058 19.774 6.363 26 8 O 1.705 -0.243 18.019 5.731 27 6 C 2.719 0.354 20.994 7.501 28 8 O 0.856 -0.431 22.303 6.332 29 6 C 2.969 0.095 25.886 8.346 30 7 N 1.840 -0.259 27.593 7.785 31 6 C 2.904 0.157 24.598 8.132 32 7 N 1.838 -0.243 27.195 7.728 33 6 C 2.992 0.108 25.616 8.302 34 6 C 2.917 -0.040 28.989 8.829 35 6 C 2.916 -0.019 28.487 8.752 36 6 C 2.917 -0.025 28.627 8.774 37 6 C 2.912 -0.040 28.987 8.828 38 6 C 2.978 -0.004 28.122 8.699 39 6 C 3.810 0.010 20.397 6.429 40 6 C 3.694 0.065 19.651 6.342 41 8 O 1.703 -0.244 18.041 5.735 42 6 C 3.568 0.312 16.591 5.929 43 8 O 1.649 -0.389 20.644 6.133 44 6 C 2.990 0.075 26.309 8.414 45 7 N 1.918 -0.245 27.241 7.739 46 6 C 2.886 0.166 24.420 8.102 47 7 N 1.838 -0.290 28.374 7.894 48 6 C 2.985 0.109 25.592 8.298 49 6 C 2.918 -0.044 29.096 8.845 50 6 C 2.916 -0.018 28.465 8.749 51 6 C 2.917 -0.022 28.551 8.762 52 6 C 2.912 -0.041 29.007 8.832 53 6 C 2.974 -0.013 28.327 8.730 54 6 C 3.805 0.012 20.377 6.426 55 6 C 3.705 0.064 19.654 6.338 56 8 O 1.703 -0.227 17.765 5.691 57 6 C 2.731 0.363 20.836 7.473 58 8 O 0.857 -0.432 22.334 6.336 59 6 C 2.968 0.103 25.720 8.319 60 7 N 1.839 -0.268 27.808 7.815 61 6 C 2.904 0.161 24.526 8.120 62 7 N 1.837 -0.252 27.407 7.758 63 6 C 2.991 0.110 25.557 8.293 64 6 C 2.917 -0.042 29.047 8.838 65 6 C 2.917 -0.020 28.514 8.756 66 6 C 2.916 -0.025 28.634 8.775 67 6 C 2.912 -0.036 28.906 8.816 68 6 C 2.978 -0.008 28.202 8.711 69 1 H 0.922 0.079 1.990 2.206 70 1 H 0.924 0.096 1.820 2.110 71 1 H 0.924 0.084 1.940 2.178 72 1 H 0.924 0.093 1.847 2.126 73 1 H 0.925 0.052 2.291 2.367 74 1 H 0.926 0.077 2.014 2.219 75 1 H 0.926 0.074 2.039 2.233 76 1 H 0.926 0.066 2.127 2.281 77 1 H 0.926 0.058 2.219 2.330 78 1 H 0.924 0.081 1.970 2.195 79 1 H 0.924 0.083 1.950 2.184 80 1 H 0.924 0.072 2.066 2.248 81 1 H 0.924 0.098 1.801 2.099 82 1 H 0.926 0.060 2.197 2.318 83 1 H 0.926 0.065 2.144 2.290 84 1 H 0.926 0.078 2.003 2.213 85 1 H 0.926 0.077 2.007 2.215 86 1 H 0.926 0.070 2.081 2.256 87 1 H 0.924 0.083 1.952 2.185 88 1 H 0.924 0.064 2.155 2.296 89 1 H 0.924 0.072 2.065 2.247 90 1 H 0.924 0.094 1.845 2.124 91 1 H 0.925 0.052 2.293 2.368 92 1 H 0.926 0.075 2.033 2.230 93 1 H 0.926 0.075 2.029 2.227 94 1 H 0.926 0.069 2.092 2.262 95 1 H 0.926 0.050 2.319 2.381 96 7 N 1.841 -0.182 25.764 7.522 97 7 N 1.876 -0.112 24.213 7.294 98 1 H 0.859 0.179 1.221 1.731 Mol. C6AA /au·bohr⁶ : 126545.350807 Mol. C8AA /au·bohr⁸ : 3387001.730518 Mol. α(0) /au : 558.680624 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 3.277 -- 24 C 1.016 8 C 1.003 2 Mo 0.975 2 42 Mo 7.074 -- 96 N 1.119 3 N 0.986 11 N 0.983 1 N 0.975 43 O 0.605 6 N 0.556 97 N 0.298 42 C 0.228 45 N 0.184 3 7 N 3.290 -- 54 C 1.015 4 C 1.006 2 Mo 0.986 4 6 C 3.977 -- 3 N 1.006 5 C 0.991 20 H 0.954 21 H 0.940 5 6 C 3.949 -- 4 C 0.991 23 H 0.958 6 N 0.951 22 H 0.945 6 7 N 3.566 -- 7 C 0.962 9 C 0.957 5 C 0.951 2 Mo 0.556 7 6 C 3.954 -- 8 C 0.981 6 N 0.962 15 H 0.958 14 H 0.951 8 6 C 3.973 -- 1 N 1.003 7 C 0.981 13 H 0.952 12 H 0.933 9 6 C 3.942 -- 10 C 0.973 6 N 0.957 19 H 0.957 18 H 0.953 10 6 C 3.977 -- 11 N 1.011 9 C 0.973 16 H 0.955 17 H 0.935 11 7 N 3.255 -- 39 C 1.016 10 C 1.011 2 Mo 0.983 12 1 H 0.985 -- 8 C 0.933 13 1 H 0.989 -- 8 C 0.952 14 1 H 0.992 -- 7 C 0.951 15 1 H 0.987 -- 7 C 0.958 16 1 H 0.990 -- 10 C 0.955 17 1 H 0.993 -- 10 C 0.935 18 1 H 0.987 -- 9 C 0.953 19 1 H 0.987 -- 9 C 0.957 20 1 H 0.990 -- 4 C 0.954 21 1 H 0.990 -- 4 C 0.940 22 1 H 0.990 -- 5 C 0.945 23 1 H 0.988 -- 5 C 0.958 24 6 C 3.977 -- 1 N 1.016 25 C 0.972 69 H 0.932 70 H 0.922 25 6 C 3.901 -- 24 C 0.972 72 H 0.963 71 H 0.960 26 O 0.928 26 8 O 2.353 -- 27 C 1.172 25 C 0.928 28 O 0.182 27 6 C 3.918 -- 28 O 1.695 26 O 1.172 29 C 0.960 28 8 O 2.015 -- 27 C 1.695 26 O 0.182 29 6 C 3.974 -- 30 N 1.489 38 C 1.255 27 C 0.960 30 7 N 3.055 -- 29 C 1.489 31 C 1.318 31 6 C 3.965 -- 32 N 1.539 30 N 1.318 73 H 0.955 32 7 N 3.067 -- 31 C 1.539 33 C 1.288 33 6 C 3.976 -- 32 N 1.288 34 C 1.267 38 C 1.222 34 6 C 3.986 -- 35 C 1.560 33 C 1.267 74 H 0.964 37 C 0.118 35 6 C 3.985 -- 34 C 1.560 36 C 1.315 75 H 0.966 36 6 C 3.987 -- 37 C 1.558 35 C 1.315 76 H 0.967 37 6 C 3.986 -- 36 C 1.558 38 C 1.279 77 H 0.957 34 C 0.118 38 6 C 3.987 -- 37 C 1.279 29 C 1.255 33 C 1.222 39 6 C 3.973 -- 11 N 1.016 79 H 0.956 40 C 0.955 78 H 0.936 40 6 C 3.889 -- 81 H 0.968 80 H 0.964 39 C 0.955 41 O 0.922 41 8 O 2.278 -- 42 C 1.100 40 C 0.922 42 6 C 3.874 -- 43 O 1.284 41 O 1.100 44 C 1.022 2 Mo 0.228 43 8 O 2.189 -- 42 C 1.284 2 Mo 0.605 44 6 C 3.941 -- 45 N 1.372 53 C 1.236 42 C 1.022 45 7 N 3.171 -- 44 C 1.372 46 C 1.341 2 Mo 0.184 46 6 C 3.960 -- 47 N 1.510 45 N 1.341 82 H 0.948 47 7 N 3.023 -- 46 C 1.510 48 C 1.268 48 6 C 3.963 -- 49 C 1.281 47 N 1.268 53 C 1.219 49 6 C 3.974 -- 50 C 1.540 48 C 1.281 83 H 0.965 52 C 0.112 50 6 C 3.970 -- 49 C 1.540 51 C 1.327 84 H 0.966 51 6 C 3.969 -- 52 C 1.540 50 C 1.327 85 H 0.966 52 6 C 3.977 -- 51 C 1.540 53 C 1.289 86 H 0.959 49 C 0.112 53 6 C 3.976 -- 52 C 1.289 44 C 1.236 48 C 1.219 54 6 C 3.979 -- 3 N 1.015 55 C 0.973 88 H 0.962 87 H 0.930 55 6 C 3.896 -- 54 C 0.973 89 H 0.966 90 H 0.961 56 O 0.917 56 8 O 2.373 -- 57 C 1.173 55 C 0.917 58 O 0.179 57 6 C 3.921 -- 58 O 1.704 56 O 1.173 59 C 0.954 58 8 O 2.010 -- 57 C 1.704 56 O 0.179 59 6 C 3.973 -- 60 N 1.489 68 C 1.254 57 C 0.954 60 7 N 3.050 -- 59 C 1.489 61 C 1.313 61 6 C 3.965 -- 62 N 1.543 60 N 1.313 91 H 0.955 62 7 N 3.066 -- 61 C 1.543 63 C 1.282 63 6 C 3.977 -- 62 N 1.282 64 C 1.267 68 C 1.227 64 6 C 3.985 -- 65 C 1.559 63 C 1.267 92 H 0.964 67 C 0.117 65 6 C 3.986 -- 64 C 1.559 66 C 1.315 93 H 0.966 66 6 C 3.987 -- 67 C 1.557 65 C 1.315 94 H 0.967 67 6 C 3.990 -- 66 C 1.557 68 C 1.276 95 H 0.962 64 C 0.117 68 6 C 3.988 -- 67 C 1.276 59 C 1.254 63 C 1.227 69 1 H 0.979 -- 24 C 0.932 70 1 H 0.989 -- 24 C 0.922 71 1 H 0.992 -- 25 C 0.960 72 1 H 0.990 -- 25 C 0.963 73 1 H 0.996 -- 31 C 0.955 74 1 H 0.993 -- 34 C 0.964 75 1 H 0.994 -- 35 C 0.966 76 1 H 0.995 -- 36 C 0.967 77 1 H 0.996 -- 37 C 0.957 78 1 H 0.990 -- 39 C 0.936 79 1 H 0.990 -- 39 C 0.956 80 1 H 0.990 -- 40 C 0.964 81 1 H 0.989 -- 40 C 0.968 82 1 H 0.995 -- 46 C 0.948 83 1 H 0.995 -- 49 C 0.965 84 1 H 0.993 -- 50 C 0.966 85 1 H 0.993 -- 51 C 0.966 86 1 H 0.995 -- 52 C 0.959 87 1 H 0.990 -- 54 C 0.930 88 1 H 0.994 -- 54 C 0.962 89 1 H 0.993 -- 55 C 0.966 90 1 H 0.990 -- 55 C 0.961 91 1 H 0.996 -- 61 C 0.955 92 1 H 0.994 -- 64 C 0.964 93 1 H 0.994 -- 65 C 0.966 94 1 H 0.995 -- 66 C 0.967 95 1 H 0.997 -- 67 C 0.962 96 7 N 3.206 -- 97 N 1.793 2 Mo 1.119 97 7 N 3.132 -- 96 N 1.793 98 H 0.873 2 Mo 0.298 98 1 H 0.934 -- 97 N 0.873 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -0.943 1.315 8.720 full: -1.127 0.898 8.639 22.262 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -70.569 12.563 -68.009 39.755 25.421 138.578 q+dip: -70.457 19.569 -72.192 31.884 24.670 142.648 full: -67.841 27.758 -69.037 28.341 22.384 136.878 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 868.7729867 center of mass at/Å : -4.4812447 2.7207039 4.2705988 moments of inertia/u·Å² : 0.6975515E+04 0.9997476E+04 0.1168435E+05 rotational constants/cm⁻¹ : 0.2416686E-02 0.1686189E-02 0.1442753E-02 * 102 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9536566 2 42 Mo 3 7 N 1.9279781 3 7 N 4 6 C 1.4533424 4 6 C 5 6 C 1.5234635 5 6 C 6 7 N 1.4788261 6 7 N 7 6 C 1.4715321 1 7 N 8 6 C 1.4490194 7 6 C 8 6 C 1.5333280 6 7 N 9 6 C 1.4771438 9 6 C 10 6 C 1.5310722 2 42 Mo 11 7 N 1.9802794 10 6 C 11 7 N 1.4355615 8 6 C 12 1 H 1.0986660 8 6 C 13 1 H 1.0990699 7 6 C 14 1 H 1.0923154 7 6 C 15 1 H 1.0961103 10 6 C 16 1 H 1.0927169 10 6 C 17 1 H 1.1006661 9 6 C 18 1 H 1.0918288 9 6 C 19 1 H 1.0926349 4 6 C 20 1 H 1.0972328 4 6 C 21 1 H 1.1021035 5 6 C 22 1 H 1.0914749 5 6 C 23 1 H 1.0948135 1 7 N 24 6 C 1.4396032 24 6 C 25 6 C 1.5438620 25 6 C 26 8 O 1.4273667 26 8 O 27 6 C 1.3224008 27 6 C 28 8 O 1.2110136 29 6 C 30 7 N 1.3143097 30 7 N 31 6 C 1.3382887 31 6 C 32 7 N 1.2997548 32 7 N 33 6 C 1.3480432 33 6 C 34 6 C 1.4100884 34 6 C 35 6 C 1.3670339 35 6 C 36 6 C 1.4060938 36 6 C 37 6 C 1.3679634 29 6 C 38 6 C 1.4160512 33 6 C 38 6 C 1.4265020 37 6 C 38 6 C 1.4081762 11 7 N 39 6 C 1.4352590 40 6 C 41 8 O 1.4343198 41 8 O 42 6 C 1.3330650 2 42 Mo 43 8 O 1.9898032 (max) 42 6 C 43 8 O 1.2713463 42 6 C 44 6 C 1.4621635 44 6 C 45 7 N 1.3354274 45 7 N 46 6 C 1.3339061 46 6 C 47 7 N 1.3020574 47 7 N 48 6 C 1.3506787 48 6 C 49 6 C 1.4064876 49 6 C 50 6 C 1.3692285 50 6 C 51 6 C 1.4031302 51 6 C 52 6 C 1.3703520 44 6 C 53 6 C 1.4182875 48 6 C 53 6 C 1.4273766 52 6 C 53 6 C 1.4068691 3 7 N 54 6 C 1.4490663 54 6 C 55 6 C 1.5346903 55 6 C 56 8 O 1.4356156 56 8 O 57 6 C 1.3223514 57 6 C 58 8 O 1.2111715 59 6 C 60 7 N 1.3139888 60 7 N 61 6 C 1.3404083 61 6 C 62 7 N 1.2988957 62 7 N 63 6 C 1.3488627 63 6 C 64 6 C 1.4099402 64 6 C 65 6 C 1.3673366 65 6 C 66 6 C 1.4063078 66 6 C 67 6 C 1.3680386 59 6 C 68 6 C 1.4161066 63 6 C 68 6 C 1.4253387 67 6 C 68 6 C 1.4090151 24 6 C 69 1 H 1.1056057 24 6 C 70 1 H 1.0955053 25 6 C 71 1 H 1.0935347 25 6 C 72 1 H 1.0925888 31 6 C 73 1 H 1.0825000 34 6 C 74 1 H 1.0782966 35 6 C 75 1 H 1.0792879 36 6 C 76 1 H 1.0790960 37 6 C 77 1 H 1.0790229 39 6 C 78 1 H 1.0965692 39 6 C 79 1 H 1.0947329 40 6 C 80 1 H 1.0952985 40 6 C 81 1 H 1.0915115 46 6 C 82 1 H 1.0804755 49 6 C 83 1 H 1.0779878 50 6 C 84 1 H 1.0789850 51 6 C 85 1 H 1.0790315 52 6 C 86 1 H 1.0774817 (min) 54 6 C 87 1 H 1.0943155 54 6 C 88 1 H 1.0958714 55 6 C 89 1 H 1.0949169 55 6 C 90 1 H 1.0912849 61 6 C 91 1 H 1.0823688 64 6 C 92 1 H 1.0780379 65 6 C 93 1 H 1.0791227 66 6 C 94 1 H 1.0792142 67 6 C 95 1 H 1.0793658 2 42 Mo 96 7 N 1.8257184 96 7 N 97 7 N 1.1976075 * 7 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 39 1.0892729 1.1056057 1.0774817 6 C 6 C 27 1.4271964 1.5438620 1.3670339 6 C 7 N 21 1.3816179 1.4788261 1.2988957 7 N 7 N 1 1.1976075 1.1976075 1.1976075 6 C 8 O 9 1.3298501 1.4356156 1.2110136 7 N 42 Mo 4 1.9219081 1.9802794 1.8257184 8 O 42 Mo 1 1.9898032 1.9898032 1.9898032 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 14.25 17.29 20.27 25.79 28.40 37.10 eigval : 40.86 43.34 46.98 54.06 56.91 61.96 eigval : 74.92 78.97 81.67 87.57 94.48 96.89 eigval : 99.03 106.28 108.18 121.81 123.70 128.98 eigval : 138.26 144.13 155.56 162.16 165.40 169.30 eigval : 171.17 188.69 192.45 200.61 204.31 209.35 eigval : 216.10 228.27 239.03 242.44 246.42 262.37 eigval : 273.81 280.82 286.02 289.06 301.45 304.17 eigval : 322.66 327.01 338.67 340.30 345.11 354.05 eigval : 364.16 376.26 384.68 388.82 391.87 401.37 eigval : 416.84 417.22 418.46 422.56 426.18 432.26 eigval : 435.24 436.50 442.40 444.86 455.57 467.26 eigval : 492.30 497.98 499.00 504.00 511.37 514.04 eigval : 516.37 517.34 527.70 543.29 550.93 559.10 eigval : 564.48 571.64 575.22 586.82 589.89 606.73 eigval : 622.24 626.04 631.57 643.22 650.08 653.28 eigval : 662.94 706.89 709.18 745.90 764.86 766.31 eigval : 767.39 770.13 776.83 777.30 779.25 782.92 eigval : 802.77 805.37 805.49 805.76 833.63 852.30 eigval : 855.88 866.30 874.73 875.70 878.75 879.86 eigval : 880.45 889.32 890.12 895.62 898.38 904.86 eigval : 913.25 917.24 918.98 921.12 927.99 928.89 eigval : 930.77 933.08 934.15 949.40 970.49 972.65 eigval : 983.20 986.23 989.36 1013.70 1018.28 1027.90 eigval : 1033.96 1035.08 1041.01 1043.26 1053.62 1060.82 eigval : 1062.96 1064.36 1066.88 1068.21 1077.41 1085.31 eigval : 1088.16 1111.32 1119.53 1121.84 1130.71 1135.91 eigval : 1138.58 1138.92 1144.90 1146.93 1149.32 1158.58 eigval : 1169.10 1175.62 1178.31 1181.01 1193.97 1195.64 eigval : 1198.47 1202.03 1205.05 1213.86 1215.54 1216.10 eigval : 1220.92 1222.61 1226.61 1228.37 1229.37 1231.05 eigval : 1232.93 1241.45 1242.26 1243.99 1256.61 1258.24 eigval : 1259.29 1283.34 1296.79 1301.48 1301.90 1302.30 eigval : 1304.14 1306.19 1306.95 1312.05 1316.29 1318.09 eigval : 1320.40 1325.09 1327.55 1334.03 1337.25 1337.77 eigval : 1338.51 1338.62 1349.00 1349.99 1381.93 1390.67 eigval : 1391.47 1405.67 1408.31 1410.22 1420.64 1428.12 eigval : 1431.56 1437.19 1437.44 1439.08 1452.56 1456.42 eigval : 1463.78 1464.12 1469.04 1471.80 1477.23 1479.18 eigval : 1480.12 1490.55 1516.68 1531.27 1535.28 1536.22 eigval : 1554.08 1555.23 1591.14 1599.85 1600.20 1710.43 eigval : 1720.49 1778.07 2793.54 2838.90 2848.92 2873.77 eigval : 2899.09 2905.15 2908.41 2924.29 2927.65 2930.06 eigval : 2934.10 2938.39 2940.88 2944.79 2946.17 2958.57 eigval : 2962.86 2964.04 2972.55 2973.25 2983.02 2983.46 eigval : 2986.83 2991.21 3050.12 3056.19 3057.99 3088.49 eigval : 3090.64 3090.66 3094.80 3095.50 3096.37 3102.64 eigval : 3103.82 3104.03 3112.71 3115.45 3116.84 3122.59 reduced masses (amu) 1: 22.79 2: 17.30 3: 20.37 4: 16.90 5: 18.38 6: 13.38 7: 11.92 8: 12.35 9: 13.55 10: 13.00 11: 12.77 12: 12.12 13: 14.01 14: 13.93 15: 13.01 16: 12.21 17: 12.63 18: 13.21 19: 19.43 20: 13.12 21: 16.84 22: 14.99 23: 12.18 24: 16.56 25: 14.87 26: 14.12 27: 12.68 28: 16.47 29: 15.95 30: 13.93 31: 14.07 32: 15.40 33: 15.56 34: 17.27 35: 12.94 36: 11.59 37: 11.61 38: 19.05 39: 13.47 40: 14.04 41: 14.72 42: 14.60 43: 12.88 44: 20.15 45: 14.61 46: 12.11 47: 16.91 48: 12.57 49: 13.70 50: 13.96 51: 11.86 52: 19.19 53: 12.41 54: 13.62 55: 15.17 56: 19.39 57: 14.12 58: 15.90 59: 12.45 60: 12.47 61: 13.38 62: 15.20 63: 11.14 64: 11.62 65: 12.79 66: 11.38 67: 10.18 68: 10.18 69: 11.33 70: 12.27 71: 19.18 72: 10.85 73: 11.24 74: 11.82 75: 10.24 76: 14.25 77: 14.76 78: 13.09 79: 12.59 80: 14.24 81: 11.93 82: 14.82 83: 11.47 84: 12.23 85: 11.52 86: 12.91 87: 12.08 88: 17.65 89: 12.00 90: 16.23 91: 12.07 92: 11.09 93: 11.73 94: 11.35 95: 9.82 96: 12.30 97: 11.20 98: 11.29 99: 10.19 100: 11.70 101: 12.23 102: 12.06 103: 11.65 104: 11.15 105: 11.11 106: 12.03 107: 10.16 108: 9.88 109: 11.19 110: 6.72 111: 8.02 112: 9.17 113: 7.28 114: 11.58 115: 6.70 116: 11.19 117: 11.40 118: 11.41 119: 5.17 120: 7.45 121: 10.22 122: 7.27 123: 6.79 124: 4.68 125: 6.96 126: 4.80 127: 6.75 128: 10.94 129: 10.36 130: 4.33 131: 4.38 132: 10.39 133: 3.86 134: 3.93 135: 3.96 136: 8.48 137: 3.63 138: 3.55 139: 3.72 140: 9.18 141: 3.48 142: 8.35 143: 9.26 144: 8.66 145: 10.18 146: 10.43 147: 10.27 148: 7.88 149: 8.37 150: 8.03 151: 10.83 152: 9.55 153: 10.25 154: 11.26 155: 7.83 156: 7.37 157: 4.71 158: 6.28 159: 6.27 160: 6.34 161: 8.34 162: 8.05 163: 8.69 164: 10.97 165: 8.39 166: 7.08 167: 9.05 168: 6.30 169: 6.64 170: 6.05 171: 8.50 172: 9.75 173: 9.71 174: 5.75 175: 10.01 176: 3.13 177: 3.38 178: 3.31 179: 5.51 180: 7.53 181: 5.23 182: 4.89 183: 5.63 184: 5.34 185: 7.87 186: 5.19 187: 5.08 188: 5.67 189: 5.40 190: 5.01 191: 4.87 192: 5.25 193: 4.61 194: 5.54 195: 6.09 196: 5.21 197: 4.33 198: 3.77 199: 6.32 200: 4.11 201: 9.02 202: 9.73 203: 10.92 204: 6.83 205: 4.55 206: 3.99 207: 3.37 208: 3.92 209: 3.52 210: 3.40 211: 3.90 212: 9.63 213: 4.25 214: 7.78 215: 5.93 216: 8.52 217: 9.08 218: 9.44 219: 4.41 220: 9.56 221: 10.73 222: 11.22 223: 11.17 224: 11.43 225: 2.18 226: 2.13 227: 9.83 228: 1.94 229: 3.14 230: 10.44 231: 10.41 232: 1.91 233: 1.89 234: 2.23 235: 10.21 236: 2.44 237: 2.15 238: 1.95 239: 1.91 240: 11.15 241: 11.16 242: 1.89 243: 12.01 244: 11.75 245: 11.87 246: 11.85 247: 12.37 248: 12.37 249: 11.47 250: 11.48 251: 11.47 252: 13.43 253: 13.39 254: 13.91 255: 1.71 256: 1.81 257: 1.74 258: 1.95 259: 1.50 260: 1.63 261: 1.81 262: 1.80 263: 1.73 264: 1.78 265: 1.64 266: 1.72 267: 1.73 268: 1.76 269: 1.61 270: 1.69 271: 1.74 272: 1.67 273: 1.80 274: 1.73 275: 1.77 276: 1.79 277: 1.80 278: 1.72 279: 1.76 280: 1.79 281: 1.79 282: 1.80 283: 1.77 284: 1.77 285: 1.78 286: 1.82 287: 1.82 288: 1.85 289: 1.89 290: 1.89 291: 1.88 292: 1.88 293: 1.87 294: 1.86 IR intensities (km·mol⁻¹) 1: 2.63 2: 0.91 3: 3.15 4: 1.63 5: 0.31 6: 0.54 7: 0.22 8: 1.19 9: 0.60 10: 2.61 11: 1.37 12: 3.46 13: 1.08 14: 2.55 15: 2.71 16: 1.44 17: 3.45 18: 1.54 19: 1.53 20: 9.39 21: 2.04 22: 2.40 23: 3.63 24: 1.18 25: 7.49 26: 7.29 27: 11.13 28: 1.48 29: 7.01 30: 5.96 31: 3.84 32: 2.06 33: 18.61 34: 1.40 35: 0.54 36: 1.89 37: 8.10 38: 0.14 39: 7.94 40: 0.74 41: 7.79 42: 2.53 43: 3.60 44: 40.05 45: 3.93 46: 7.66 47: 9.29 48: 7.02 49: 17.41 50: 6.31 51: 1.40 52: 2.34 53: 14.36 54: 18.91 55: 3.45 56: 59.83 57: 3.20 58: 27.17 59: 13.61 60: 11.81 61: 30.13 62: 5.55 63: 1.68 64: 14.23 65: 30.25 66: 34.44 67: 0.63 68: 5.14 69: 2.81 70: 6.95 71: 35.51 72: 13.97 73: 9.81 74: 2.22 75: 1.95 76: 4.75 77: 14.23 78: 7.91 79: 2.12 80: 10.17 81: 15.02 82: 25.52 83: 10.47 84: 8.08 85: 9.79 86: 5.16 87: 12.15 88: 73.20 89: 4.18 90: 22.90 91: 12.97 92: 4.27 93: 8.44 94: 15.78 95: 5.07 96: 37.93 97: 32.24 98: 45.16 99: 1.28 100: 6.74 101: 19.37 102: 19.90 103: 52.36 104: 12.28 105: 30.18 106: 5.66 107: 62.45 108: 73.46 109: 10.78 110: 21.58 111: 0.55 112: 4.28 113: 24.90 114: 28.18 115: 37.79 116: 3.15 117: 3.20 118: 13.01 119: 7.66 120: 7.61 121: 9.78 122: 7.20 123: 6.98 124: 3.08 125: 31.82 126: 6.03 127: 15.82 128: 36.56 129: 2.83 130: 0.99 131: 1.10 132: 71.04 133: 1.63 134: 1.82 135: 3.66 136: 42.29 137: 5.18 138: 9.30 139: 0.85 140: 53.11 141: 0.12 142: 39.26 143: 25.22 144: 15.36 145: 3.03 146: 39.91 147: 23.66 148: 19.93 149: 1.49 150: 20.44 151: 4.17 152: 69.74 153: 5.68 154: 31.86 155: 13.45 156: 45.38 157:167.07 158: 4.95 159: 7.02 160: 15.36 161: 20.75 162: 10.89 163: 37.31 164: 70.06 165: 65.67 166: 4.53 167: 43.22 168: 9.50 169: 55.15 170: 15.13 171: 93.91 172: 85.77 173:227.56 174: 32.28 175: 8.12 176: 23.18 177: 1.28 178: 1.99 179: 18.45 180: 47.43 181: 38.65 182: 32.87 183: 41.80 184: 7.97 185: 58.94 186: 41.68 187: 45.57 188: 12.01 189: 52.24 190: 76.98 191: 40.64 192: 46.37 193: 10.01 194: 19.26 195:126.25 196: 30.48 197: 60.63 198: 77.49 199:120.54 200: 2.41 201: 80.68 202: 14.88 203: 5.70 204: 11.27 205: 34.34 206: 10.50 207: 12.24 208: 8.33 209: 4.34 210: 3.29 211: 4.20 212:236.17 213: 13.41 214: 14.76 215: 30.81 216: 20.08 217: 12.82 218: 23.55 219: 15.22 220:145.43 221: 44.43 222: 31.86 223: 32.27 224:338.28 225: 9.42 226: 12.92 227: 38.74 228: 2.38 229: 19.15 230: 2.96 231: 9.23 232: 12.04 233: 4.99 234: 24.77 235:213.56 236: 13.73 237: 1.85 238: 2.45 239: 32.46 240: 53.79 241: 96.69 242: 20.35 243: 53.96 244:215.34 245: 54.55 246: 50.92 247:145.18 248:181.31 249: 5.79 250: 0.54 251: 2.04 252:597.44 253:233.92 254:533.83 255: 94.40 256: 25.08 257: 23.60 258: 31.12 259: 17.22 260: 39.18 261: 3.28 262: 53.25 263: 29.62 264: 13.42 265: 28.80 266: 5.21 267: 43.74 268: 40.88 269: 10.00 270: 13.68 271: 35.26 272: 36.09 273: 6.83 274: 22.40 275: 10.20 276: 1.21 277: 5.44 278: 11.02 279: 63.49 280: 24.27 281: 41.99 282: 4.96 283: 3.06 284: 1.51 285: 2.80 286: 7.34 287: 15.71 288: 15.31 289: 10.40 290: 22.48 291: 14.70 292: 7.83 293: 59.87 294: 14.08 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 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0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 280: 0.00 281: 0.00 282: 0.00 283: 0.00 284: 0.00 285: 0.00 286: 0.00 287: 0.00 288: 0.00 289: 0.00 290: 0.00 291: 0.00 292: 0.00 293: 0.00 294: 0.00 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 288 : : # imaginary freq. 0 : : linear? false : : only rotor calc. false : : symmetry c1 : : rotational number 1 : : scaling factor 1.0000000 : : rotor cutoff 50.0000000 cm⁻¹ : : imag. cutoff -20.0000000 cm⁻¹ : :.................................................: mode ω/cm⁻¹ T·S(HO)/kcal·mol⁻¹ T·S(FR)/kcal·mol⁻¹ T·S(vib) ------------------------------------------------------------------------ 1 14.25 -2.17856 ( 0.66%) -1.42830 ( 99.34%) -1.43322 2 17.29 -2.06421 ( 1.41%) -1.37111 ( 98.59%) -1.38088 3 20.27 -1.97005 ( 2.63%) -1.32400 ( 97.37%) -1.34099 4 25.79 -1.82760 ( 6.61%) -1.25271 ( 93.39%) -1.29068 5 28.40 -1.77055 ( 9.42%) -1.22414 ( 90.58%) -1.27563 6 37.10 -1.61239 ( 23.27%) -1.14490 ( 76.73%) -1.25368 7 40.86 -1.55538 ( 30.85%) -1.11632 ( 69.15%) -1.25177 8 43.34 -1.52065 ( 36.08%) -1.09889 ( 63.92%) -1.25106 9 46.98 -1.47307 ( 43.80%) -1.07501 ( 56.20%) -1.24935 10 54.06 -1.39032 ( 57.74%) -1.03343 ( 42.26%) -1.23949 11 56.91 -1.36007 ( 62.66%) -1.01821 ( 37.34%) -1.23241 12 61.96 -1.31000 ( 70.22%) -0.99301 ( 29.78%) -1.21560 13 74.92 -1.19850 ( 83.44%) -0.93675 ( 16.56%) -1.15517 14 78.97 -1.16768 ( 86.15%) -0.92117 ( 13.85%) -1.13354 15 81.67 -1.14795 ( 87.68%) -0.91118 ( 12.32%) -1.11879 16 87.57 -1.10721 ( 90.39%) -0.89052 ( 9.61%) -1.08639 17 94.48 -1.06293 ( 92.73%) -0.86802 ( 7.27%) -1.04875 18 96.89 -1.04827 ( 93.38%) -0.86056 ( 6.62%) -1.03584 19 99.03 -1.03555 ( 93.90%) -0.85408 ( 6.10%) -1.02447 20 106.28 -0.99454 ( 95.33%) -0.83316 ( 4.67%) -0.98701 21 108.18 -0.98426 ( 95.64%) -0.82790 ( 4.36%) -0.97744 22 121.81 -0.91575 ( 97.24%) -0.79276 ( 2.76%) -0.91235 23 123.70 -0.90691 ( 97.40%) -0.78821 ( 2.60%) -0.90382 24 128.98 -0.88287 ( 97.79%) -0.77581 ( 2.21%) -0.88050 25 138.26 -0.84312 ( 98.32%) -0.75524 ( 1.68%) -0.84165 26 144.13 -0.81939 ( 98.57%) -0.74291 ( 1.43%) -0.81830 27 155.56 -0.77611 ( 98.94%) -0.72031 ( 1.06%) -0.77552 28 162.16 -0.75267 ( 99.10%) -0.70801 ( 0.90%) -0.75227 29 165.40 -0.74154 ( 99.17%) -0.70215 ( 0.83%) -0.74122 30 169.30 -0.72843 ( 99.25%) -0.69523 ( 0.75%) -0.72818 31 171.17 -0.72230 ( 99.28%) -0.69198 ( 0.72%) -0.72208 32 188.69 -0.66804 ( 99.51%) -0.66311 ( 0.49%) -0.66802 33 192.45 -0.65715 ( 99.55%) -0.65727 ( 0.45%) -0.65715 34 200.61 -0.63432 ( 99.62%) -0.64497 ( 0.38%) -0.63436 35 204.31 -0.62432 ( 99.64%) -0.63956 ( 0.36%) -0.62437 36 209.35 -0.61101 ( 99.68%) -0.63234 ( 0.32%) -0.61108 37 216.10 -0.59377 ( 99.71%) -0.62293 ( 0.29%) -0.59385 38 228.27 -0.56426 ( 99.77%) -0.60671 ( 0.23%) -0.56436 39 239.03 -0.53967 ( 99.81%) -0.59305 ( 0.19%) -0.53977 40 242.44 -0.53217 ( 99.82%) -0.58886 ( 0.18%) -0.53227 41 246.42 -0.52356 ( 99.83%) -0.58403 ( 0.17%) -0.52366 42 262.37 -0.49073 ( 99.87%) -0.56545 ( 0.13%) -0.49083 43 273.81 -0.46870 ( 99.89%) -0.55281 ( 0.11%) -0.46879 44 280.82 -0.45577 ( 99.90%) -0.54533 ( 0.10%) -0.45586 45 286.02 -0.44645 ( 99.91%) -0.53989 ( 0.09%) -0.44654 46 289.06 -0.44110 ( 99.91%) -0.53676 ( 0.09%) -0.44118 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.387E+23 30363.924 186.934 189.069 ROT 0.690E+08 888.752 2.981 38.849 INT 0.267E+31 31252.676 189.915 227.918 TR 0.248E+29 1481.254 4.968 46.141 TOT 32733.9301 194.8831 274.0596 1146.6652 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.521648E-01 0.796980E+00 0.130215E+00 0.666766E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -164.678085121840 Eh :: ::.................................................:: :: total energy -165.344851031047 Eh :: :: zero point energy 0.744815611285 Eh :: :: G(RRHO) w/o ZPVE -0.078049702079 Eh :: :: G(RRHO) contrib. 0.666765909207 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -165.344851031047 Eh | | TOTAL ENTHALPY -164.547870581714 Eh | | TOTAL FREE ENERGY -164.678085121840 Eh | | GRADIENT NORM 0.000499878445 Eh/α | | HOMO-LUMO GAP 0.516728569244 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:47:00.339 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 1 min, 8.588 sec * cpu-time: 0 d, 0 h, 9 min, 1.166 sec * ratio c/w: 7.890 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.147 sec * cpu-time: 0 d, 0 h, 0 min, 1.137 sec * ratio c/w: 7.713 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 28.702 sec * cpu-time: 0 d, 0 h, 3 min, 49.512 sec * ratio c/w: 7.996 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 39.497 sec * cpu-time: 0 d, 0 h, 5 min, 8.773 sec * ratio c/w: 7.818 speedup