----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 12:35:38.397 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node305 coordinate file : orca.xyz omp threads : 12 molecular fragmentation (1/2 indicates fragments): 111111111111111121111111111111111111111111111111111111111111111111111111 1111111111111111111111111 # atoms in fragment 1/2: 96 1 fragment masses (1/2) : 776.81 1.01 CMA distance (Bohr) : 9.955 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 ................................................... : SETUP : :.................................................: : # basis functions 259 : : # atomic orbitals 258 : : # shells 150 : : # electrons 267 : : 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 -143.8511220 -0.143851E+03 0.646E+00 1.20 0.0 T 2 -141.4367621 0.241436E+01 0.901E+00 0.27 1.0 T 3 -145.0412530 -0.360449E+01 0.387E+00 0.19 1.0 T 4 -145.6077797 -0.566527E+00 0.294E+00 0.38 1.0 T 5 -145.6375817 -0.298020E-01 0.177E+00 0.13 1.0 T 6 -145.5311159 0.106466E+00 0.163E+00 0.13 1.0 T 7 -145.6845042 -0.153388E+00 0.106E+00 0.09 1.0 T 8 -145.6768685 0.763575E-02 0.728E-01 0.34 1.0 T 9 -145.6399582 0.369103E-01 0.124E+00 0.06 1.0 T 10 -145.7065653 -0.666071E-01 0.209E-01 0.06 1.0 T 11 -145.7070381 -0.472855E-03 0.127E-01 0.08 1.0 T 12 -145.7075818 -0.543644E-03 0.795E-02 0.05 1.0 T 13 -145.7062196 0.136220E-02 0.204E-01 0.10 1.0 T 14 -145.7082419 -0.202238E-02 0.389E-02 0.06 1.0 T 15 -145.7081483 0.936028E-04 0.759E-02 0.07 1.0 T 16 -145.7082772 -0.128849E-03 0.495E-02 0.07 1.0 T 17 -145.7083824 -0.105239E-03 0.142E-02 0.06 1.0 T 18 -145.7083855 -0.303916E-05 0.985E-03 0.06 1.0 T 19 -145.7083895 -0.404075E-05 0.211E-03 0.06 4.8 T 20 -145.7083895 0.270184E-07 0.110E-03 0.06 9.3 T 21 -145.7083896 -0.117424E-06 0.913E-04 0.06 11.1 T 22 -145.7083896 0.299679E-07 0.122E-03 0.06 8.3 T 23 -145.7083896 -0.482959E-07 0.486E-04 0.06 20.9 T *** convergence criteria satisfied after 23 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6895462 -18.7635 ... ... ... ... 128 2.0000 -0.3681299 -10.0173 129 2.0000 -0.3678093 -10.0086 130 2.0000 -0.3644556 -9.9173 131 2.0000 -0.3339261 -9.0866 132 2.0000 -0.3292504 -8.9594 133 1.9999 -0.3101250 -8.4389 134 0.7225 -0.2928381 -7.9685 (HOMO) 135 0.1996 -0.2906106 -7.9079 (LUMO) 136 0.0733 -0.2895190 -7.8782 137 0.0047 -0.2868506 -7.8056 138 -0.2663026 -7.2465 139 -0.2562753 -6.9736 ... ... ... 258 1.6104849 43.8235 ------------------------------------------------------------- HL-Gap 0.0022276 Eh 0.0606 eV Fermi-level -0.2967343 Eh -8.0746 eV SCC (total) 0 d, 0 h, 0 min, 0.338 sec SCC setup ... 0 min, 0.003 sec ( 0.960%) Dispersion ... 0 min, 0.004 sec ( 1.047%) classical contributions ... 0 min, 0.000 sec ( 0.073%) integral evaluation ... 0 min, 0.012 sec ( 3.628%) iterations ... 0 min, 0.270 sec ( 79.890%) molecular gradient ... 0 min, 0.047 sec ( 13.957%) printout ... 0 min, 0.001 sec ( 0.429%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -143.736763367571 Eh :: :: total w/o Gsasa/hb -143.692528671253 Eh :: :: gradient norm 0.090427328390 Eh/a0 :: :: HOMO-LUMO gap 0.060615459590 eV :: ::.................................................:: :: SCC energy -145.708389617563 Eh :: :: -> isotropic ES 0.131500852553 Eh :: :: -> anisotropic ES 0.023023361986 Eh :: :: -> anisotropic XC 0.123701918774 Eh :: :: -> dispersion -0.144307035248 Eh :: :: -> Gsolv -0.061211988826 Eh :: :: -> Gelec -0.016977292508 Eh :: :: -> Gsasa -0.048758576190 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.964014632950 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000001 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 291 : : ANC micro-cycles 20 : : degrees of freedom 285 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9510998098705436E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010102 0.010110 0.010161 0.010243 0.010296 0.010406 0.010520 0.010588 0.010688 0.010896 0.010979 Highest eigenvalues 2.063949 2.070734 2.126319 2.127025 2.127266 2.296316 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -145.7083896 -0.145708E+03 0.724E-05 0.06 0.0 T 2 -145.7083896 0.362857E-08 0.180E-04 0.06 56.4 T 3 -145.7083896 0.852083E-10 0.379E-04 0.06 26.8 T SCC iter. ... 0 min, 0.038 sec gradient ... 0 min, 0.047 sec * total energy : -143.7367634 Eh change -0.6336506E-08 Eh gradient norm : 0.0904273 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4186644 α lambda -0.2578694E-01 maximum displ.: 0.1766098 α in ANC's #70, #68, #165, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -145.8142686 -0.145814E+03 0.346E-01 0.03 0.0 T 2 -145.7582966 0.559721E-01 0.134E+00 0.60 1.0 T 3 -145.8000455 -0.417490E-01 0.589E-01 0.29 1.0 T 4 -145.8072527 -0.720715E-02 0.681E-01 0.02 1.0 T 5 -145.8217732 -0.145205E-01 0.114E-01 0.07 1.0 T 6 -145.8185637 0.320952E-02 0.282E-01 0.04 1.0 T 7 -145.8207317 -0.216810E-02 0.171E-01 0.09 1.0 T 8 -145.8218934 -0.116165E-02 0.215E-02 0.07 1.0 T 9 -145.8218716 0.218084E-04 0.270E-02 0.06 1.0 T 10 -145.8219151 -0.435428E-04 0.110E-02 0.07 1.0 T 11 -145.8219181 -0.293086E-05 0.925E-03 0.06 1.1 T 12 -145.8219167 0.138228E-05 0.116E-02 0.06 1.0 T 13 -145.8219217 -0.499316E-05 0.263E-03 0.06 3.9 T 14 -145.8219216 0.326422E-07 0.254E-03 0.06 4.0 T 15 -145.8219219 -0.266516E-06 0.267E-04 0.06 38.1 T 16 -145.8219219 0.258208E-08 0.412E-04 0.06 24.7 T SCC iter. ... 0 min, 0.181 sec gradient ... 0 min, 0.047 sec * total energy : -143.7561724 Eh change -0.1940907E-01 Eh gradient norm : 0.0456949 Eh/α predicted -0.1515473E-01 ( -21.92%) displ. norm : 0.5391076 α lambda -0.1566521E-01 maximum displ.: 0.2499643 α in ANC's #70, #68, #30, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -145.8222274 -0.145822E+03 0.980E-01 0.04 0.0 T 2 -145.5039869 0.318241E+00 0.400E+00 1.47 1.0 T 3 -145.8070925 -0.303106E+00 0.122E+00 1.04 1.0 T 4 -145.8815048 -0.744123E-01 0.661E-01 0.25 1.0 T 5 -145.8913317 -0.982690E-02 0.372E-01 0.11 1.0 T 6 -145.8922373 -0.905613E-03 0.297E-01 0.03 1.0 T 7 -145.8929555 -0.718149E-03 0.324E-01 0.10 1.0 T 8 -145.8957664 -0.281089E-02 0.101E-01 0.08 1.0 T 9 -145.8959350 -0.168622E-03 0.485E-02 0.06 1.0 T 10 -145.8960730 -0.138025E-03 0.309E-02 0.07 1.0 T 11 -145.8961924 -0.119338E-03 0.174E-02 0.06 1.0 T 12 -145.8961976 -0.522295E-05 0.205E-02 0.06 1.0 T 13 -145.8961938 0.379049E-05 0.204E-02 0.06 1.0 T 14 -145.8962103 -0.164920E-04 0.390E-03 0.06 2.6 T 15 -145.8962105 -0.231337E-06 0.279E-03 0.06 3.6 T 16 -145.8962108 -0.272132E-06 0.897E-04 0.06 11.3 T 17 -145.8962108 -0.282744E-07 0.215E-04 0.06 47.2 T SCC iter. ... 0 min, 0.193 sec gradient ... 0 min, 0.047 sec * total energy : -143.7595301 Eh change -0.3357660E-02 Eh gradient norm : 0.0598802 Eh/α predicted -0.1010905E-01 ( 201.07%) displ. norm : 0.4071453 α lambda -0.1174540E-01 maximum displ.: 0.2324546 α in ANC's #30, #31, #34, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -145.8921854 -0.145892E+03 0.384E-01 0.10 0.0 T 2 -145.7869055 0.105280E+00 0.181E+00 0.04 1.0 T 3 -145.8940284 -0.107123E+00 0.227E-01 0.05 1.0 T 4 -145.8861816 0.784676E-02 0.492E-01 0.15 1.0 T 5 -145.8931945 -0.701286E-02 0.179E-01 0.08 1.0 T 6 -145.8940206 -0.826083E-03 0.122E-01 0.05 1.0 T 7 -145.8945927 -0.572100E-03 0.412E-02 0.07 1.0 T 8 -145.8946508 -0.581202E-04 0.373E-02 0.07 1.0 T 9 -145.8947090 -0.581782E-04 0.570E-03 0.06 1.8 T 10 -145.8947085 0.494825E-06 0.472E-03 0.06 2.2 T 11 -145.8947081 0.437163E-06 0.628E-03 0.06 1.6 T 12 -145.8947091 -0.103628E-05 0.448E-03 0.06 2.3 T 13 -145.8947098 -0.740322E-06 0.100E-03 0.06 10.2 T 14 -145.8947099 -0.352582E-07 0.550E-04 0.06 18.5 T SCC iter. ... 0 min, 0.159 sec gradient ... 0 min, 0.047 sec * total energy : -143.7599442 Eh change -0.4141099E-03 Eh gradient norm : 0.0517540 Eh/α predicted -0.6846213E-02 (1553.24%) displ. norm : 0.3289094 α lambda -0.1102354E-01 maximum displ.: 0.1526777 α in ANC's #30, #70, #31, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -145.8623001 -0.145862E+03 0.438E-01 0.07 0.0 T 2 -145.7472859 0.115014E+00 0.152E+00 0.01 1.0 T 3 -145.8633750 -0.116089E+00 0.803E-01 0.08 1.0 T 4 -145.8670567 -0.368170E-02 0.129E-01 0.05 1.0 T 5 -145.8579706 0.908610E-02 0.437E-01 0.13 1.0 T 6 -145.8665170 -0.854643E-02 0.106E-01 0.04 1.0 T 7 -145.8666657 -0.148663E-03 0.119E-01 0.05 1.0 T 8 -145.8669365 -0.270825E-03 0.109E-01 0.07 1.0 T 9 -145.8674201 -0.483638E-03 0.360E-02 0.06 1.0 T 10 -145.8674636 -0.434948E-04 0.109E-02 0.06 1.0 T 11 -145.8674575 0.611192E-05 0.191E-02 0.06 1.0 T 12 -145.8674733 -0.157494E-04 0.342E-03 0.06 3.0 T 13 -145.8674736 -0.375345E-06 0.138E-03 0.06 7.3 T 14 -145.8674737 -0.967220E-07 0.715E-04 0.06 14.2 T 15 -145.8674738 -0.925496E-08 0.496E-04 0.06 20.5 T SCC iter. ... 0 min, 0.172 sec gradient ... 0 min, 0.047 sec * total energy : -143.7625075 Eh change -0.2563287E-02 Eh gradient norm : 0.0433470 Eh/α predicted -0.6108043E-02 ( 138.29%) displ. norm : 0.2282594 α lambda -0.3891689E-02 maximum displ.: 0.0944694 α in ANC's #14, #70, #23, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -145.8666503 -0.145867E+03 0.562E-01 0.03 0.0 T 2 -145.7548820 0.111768E+00 0.232E+00 1.02 1.0 T 3 -145.8477492 -0.928672E-01 0.862E-01 0.53 1.0 T 4 -145.8786657 -0.309164E-01 0.456E-01 0.13 1.0 T 5 -145.8847915 -0.612586E-02 0.269E-01 0.03 1.0 T 6 -145.8863883 -0.159674E-02 0.136E-01 0.05 1.0 T 7 -145.8868995 -0.511202E-03 0.671E-02 0.06 1.0 T 8 -145.8872594 -0.359941E-03 0.386E-02 0.06 1.0 T 9 -145.8872980 -0.386502E-04 0.229E-02 0.06 1.0 T 10 -145.8873158 -0.177520E-04 0.168E-02 0.06 1.0 T 11 -145.8873251 -0.928508E-05 0.435E-03 0.06 2.3 T 12 -145.8873252 -0.101681E-06 0.548E-03 0.06 1.9 T 13 -145.8873235 0.171747E-05 0.795E-03 0.06 1.3 T 14 -145.8873260 -0.249343E-05 0.244E-03 0.06 4.2 T 15 -145.8873262 -0.223040E-06 0.520E-04 0.06 19.5 T 16 -145.8873262 -0.207195E-07 0.238E-04 0.06 42.7 T SCC iter. ... 0 min, 0.180 sec gradient ... 0 min, 0.047 sec * total energy : -143.7647276 Eh change -0.2220131E-02 Eh gradient norm : 0.0114732 Eh/α predicted -0.2047327E-02 ( -7.78%) displ. norm : 0.2764835 α lambda -0.1136225E-02 maximum displ.: 0.1602761 α in ANC's #14, #15, #18, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -145.8882126 -0.145888E+03 0.149E-01 0.04 0.0 T 2 -145.8612325 0.269801E-01 0.921E-01 0.29 1.0 T 3 -145.8786784 -0.174458E-01 0.472E-01 0.14 1.0 T 4 -145.8846946 -0.601628E-02 0.356E-01 0.03 1.0 T 5 -145.8895184 -0.482377E-02 0.394E-02 0.05 1.0 T 6 -145.8894705 0.479247E-04 0.444E-02 0.06 1.0 T 7 -145.8891447 0.325749E-03 0.913E-02 0.06 1.0 T 8 -145.8895751 -0.430301E-03 0.167E-02 0.06 1.0 T 9 -145.8895811 -0.601061E-05 0.712E-03 0.06 1.4 T 10 -145.8895837 -0.259187E-05 0.382E-03 0.06 2.7 T 11 -145.8895834 0.281756E-06 0.404E-03 0.06 2.5 T 12 -145.8895840 -0.606296E-06 0.176E-03 0.06 5.8 T 13 -145.8895841 -0.116265E-06 0.852E-04 0.06 11.9 T 14 -145.8895841 -0.251665E-07 0.546E-04 0.06 18.6 T SCC iter. ... 0 min, 0.160 sec gradient ... 0 min, 0.047 sec * total energy : -143.7654082 Eh change -0.6805482E-03 Eh gradient norm : 0.0148949 Eh/α predicted -0.6115370E-03 ( -10.14%) displ. norm : 0.3906194 α lambda -0.1018128E-02 maximum displ.: 0.1943788 α in ANC's #14, #15, #23, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -145.8788045 -0.145879E+03 0.485E-01 0.03 0.0 T 2 -145.8061828 0.726217E-01 0.202E+00 0.77 1.0 T 3 -145.8621373 -0.559545E-01 0.788E-01 0.35 1.0 T 4 -145.8818304 -0.196931E-01 0.439E-01 0.12 1.0 T 5 -145.8893657 -0.753534E-02 0.562E-02 0.05 1.0 T 6 -145.8893989 -0.331566E-04 0.506E-02 0.06 1.0 T 7 -145.8893569 0.419316E-04 0.429E-02 0.05 1.0 T 8 -145.8893324 0.244802E-04 0.630E-02 0.05 1.0 T 9 -145.8894457 -0.113303E-03 0.401E-02 0.06 1.0 T 10 -145.8894985 -0.527507E-04 0.161E-02 0.06 1.0 T 11 -145.8895092 -0.107187E-04 0.133E-03 0.05 7.7 T 12 -145.8895093 -0.533888E-07 0.127E-03 0.05 8.0 T 13 -145.8895093 -0.613510E-07 0.358E-04 0.05 28.4 T 14 -145.8895093 0.129540E-07 0.672E-04 0.05 15.1 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.047 sec * total energy : -143.7661285 Eh change -0.7203353E-03 Eh gradient norm : 0.0096636 Eh/α predicted -0.5867287E-03 ( -18.55%) displ. norm : 0.4850187 α lambda -0.8923670E-03 maximum displ.: 0.2411910 α in ANC's #14, #15, #12, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -145.8717235 -0.145872E+03 0.540E-01 0.04 0.0 T 2 -145.7842528 0.874707E-01 0.220E+00 0.81 1.0 T 3 -145.8525511 -0.682983E-01 0.842E-01 0.36 1.0 T 4 -145.8770214 -0.244703E-01 0.434E-01 0.12 1.0 T 5 -145.8836185 -0.659709E-02 0.160E-01 0.04 1.0 T 6 -145.8833482 0.270291E-03 0.140E-01 0.05 1.0 T 7 -145.8841651 -0.816882E-03 0.119E-01 0.06 1.0 T 8 -145.8848908 -0.725653E-03 0.213E-02 0.05 1.0 T 9 -145.8848957 -0.497736E-05 0.192E-02 0.05 1.0 T 10 -145.8849146 -0.188843E-04 0.509E-03 0.05 2.0 T 11 -145.8849165 -0.187082E-05 0.258E-03 0.05 3.9 T 12 -145.8849155 0.102100E-05 0.532E-03 0.05 1.9 T 13 -145.8849166 -0.111351E-05 0.155E-03 0.05 6.6 T 14 -145.8849164 0.138577E-06 0.234E-03 0.05 4.3 T 15 -145.8849167 -0.243466E-06 0.483E-04 0.05 21.0 T 16 -145.8849167 -0.404589E-08 0.457E-04 0.05 22.2 T SCC iter. ... 0 min, 0.184 sec gradient ... 0 min, 0.047 sec * total energy : -143.7667368 Eh change -0.6083053E-03 Eh gradient norm : 0.0158949 Eh/α predicted -0.5511346E-03 ( -9.40%) displ. norm : 0.3827628 α lambda -0.5614694E-03 maximum displ.: 0.1587687 α in ANC's #12, #13, #15, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -145.8781108 -0.145878E+03 0.466E-01 0.05 0.0 T 2 -145.8027146 0.753962E-01 0.197E+00 0.70 1.0 T 3 -145.8570694 -0.543548E-01 0.823E-01 0.30 1.0 T 4 -145.8843435 -0.272741E-01 0.299E-01 0.08 1.0 T 5 -145.8877512 -0.340768E-02 0.567E-02 0.04 1.0 T 6 -145.8874240 0.327179E-03 0.902E-02 0.05 1.0 T 7 -145.8876419 -0.217894E-03 0.918E-02 0.05 1.0 T 8 -145.8879001 -0.258159E-03 0.701E-02 0.04 1.0 T 9 -145.8880821 -0.182062E-03 0.278E-02 0.05 1.0 T 10 -145.8880946 -0.124327E-04 0.217E-02 0.05 1.0 T 11 -145.8881145 -0.198996E-04 0.263E-03 0.05 3.9 T 12 -145.8881148 -0.296836E-06 0.950E-04 0.05 10.7 T 13 -145.8881147 0.661911E-07 0.143E-03 0.05 7.1 T 14 -145.8881147 -0.412394E-07 0.960E-04 0.05 10.6 T SCC iter. ... 0 min, 0.160 sec gradient ... 0 min, 0.047 sec * total energy : -143.7671037 Eh change -0.3669212E-03 Eh gradient norm : 0.0045760 Eh/α predicted -0.3218641E-03 ( -12.28%) displ. norm : 0.3375002 α lambda -0.4011487E-03 maximum displ.: 0.1498930 α in ANC's #3, #12, #14, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -145.8829943 -0.145883E+03 0.337E-01 0.04 0.0 T 2 -145.8225517 0.604426E-01 0.161E+00 0.51 1.0 T 3 -145.8630858 -0.405341E-01 0.721E-01 0.19 1.0 T 4 -145.8875408 -0.244550E-01 0.736E-02 0.05 1.0 T 5 -145.8865665 0.974376E-03 0.112E-01 0.04 1.0 T 6 -145.8874707 -0.904213E-03 0.106E-01 0.04 1.0 T 7 -145.8875788 -0.108126E-03 0.868E-02 0.05 1.0 T 8 -145.8879535 -0.374677E-03 0.180E-02 0.04 1.0 T 9 -145.8879547 -0.119649E-05 0.182E-02 0.05 1.0 T 10 -145.8879694 -0.146999E-04 0.135E-03 0.04 7.5 T 11 -145.8879684 0.970405E-06 0.464E-03 0.04 2.2 T 12 -145.8879694 -0.992215E-06 0.972E-04 0.04 10.4 T 13 -145.8879694 -0.442399E-07 0.404E-04 0.04 25.1 T SCC iter. ... 0 min, 0.157 sec gradient ... 0 min, 0.047 sec * total energy : -143.7673815 Eh change -0.2777665E-03 Eh gradient norm : 0.0079090 Eh/α predicted -0.2234244E-03 ( -19.56%) displ. norm : 0.3090729 α lambda -0.3725734E-03 maximum displ.: 0.1565567 α in ANC's #3, #12, #13, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -145.8888768 -0.145889E+03 0.207E-01 0.03 0.0 T 2 -145.8473879 0.414889E-01 0.121E+00 0.30 1.0 T 3 -145.8827399 -0.353520E-01 0.410E-01 0.09 1.0 T 4 -145.8889701 -0.623025E-02 0.178E-01 0.03 1.0 T 5 -145.8861233 0.284681E-02 0.308E-01 0.07 1.0 T 6 -145.8904639 -0.434057E-02 0.372E-02 0.04 1.0 T 7 -145.8904739 -0.100282E-04 0.221E-02 0.04 1.0 T 8 -145.8904950 -0.210872E-04 0.183E-02 0.04 1.0 T 9 -145.8905226 -0.275812E-04 0.917E-03 0.04 1.1 T 10 -145.8905245 -0.189494E-05 0.692E-03 0.04 1.5 T 11 -145.8905263 -0.180290E-05 0.609E-04 0.04 16.7 T 12 -145.8905263 0.415700E-07 0.110E-03 0.04 9.2 T 13 -145.8905263 -0.496298E-07 0.291E-04 0.04 34.9 T 14 -145.8905263 -0.376926E-08 0.891E-05 0.04 114.0 T SCC iter. ... 0 min, 0.159 sec gradient ... 0 min, 0.047 sec * total energy : -143.7676539 Eh change -0.2724319E-03 Eh gradient norm : 0.0033382 Eh/α predicted -0.2040821E-03 ( -25.09%) displ. norm : 0.3644473 α lambda -0.3080883E-03 maximum displ.: 0.2016882 α in ANC's #3, #12, #8, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -145.8866317 -0.145887E+03 0.258E-01 0.03 0.0 T 2 -145.8333379 0.532938E-01 0.141E+00 0.39 1.0 T 3 -145.8707859 -0.374480E-01 0.623E-01 0.12 1.0 T 4 -145.8878404 -0.170545E-01 0.187E-01 0.03 1.0 T 5 -145.8873083 0.532132E-03 0.219E-01 0.05 1.0 T 6 -145.8892521 -0.194384E-02 0.764E-02 0.03 1.0 T 7 -145.8893662 -0.114014E-03 0.513E-02 0.04 1.0 T 8 -145.8894852 -0.119059E-03 0.156E-02 0.03 1.0 T 9 -145.8895136 -0.283608E-04 0.477E-03 0.03 2.1 T 10 -145.8895147 -0.109429E-05 0.567E-03 0.03 1.8 T 11 -145.8895158 -0.114485E-05 0.180E-03 0.03 5.6 T 12 -145.8895159 -0.621297E-07 0.103E-03 0.03 9.9 T 13 -145.8895159 -0.219119E-07 0.719E-04 0.03 14.1 T 14 -145.8895159 -0.128185E-07 0.396E-04 0.03 25.6 T SCC iter. ... 0 min, 0.160 sec gradient ... 0 min, 0.047 sec * total energy : -143.7678952 Eh change -0.2412435E-03 Eh gradient norm : 0.0043710 Eh/α predicted -0.1745079E-03 ( -27.66%) displ. norm : 0.4027136 α lambda -0.3178380E-03 maximum displ.: 0.2301117 α in ANC's #3, #8, #12, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -145.8861547 -0.145886E+03 0.275E-01 0.03 0.0 T 2 -145.8293936 0.567611E-01 0.147E+00 0.40 1.0 T 3 -145.8688431 -0.394495E-01 0.653E-01 0.12 1.0 T 4 -145.8874192 -0.185761E-01 0.192E-01 0.02 1.0 T 5 -145.8882235 -0.804286E-03 0.141E-01 0.04 1.0 T 6 -145.8890170 -0.793583E-03 0.644E-02 0.03 1.0 T 7 -145.8883760 0.641011E-03 0.143E-01 0.02 1.0 T 8 -145.8894052 -0.102913E-02 0.193E-02 0.03 1.0 T 9 -145.8894216 -0.163954E-04 0.112E-02 0.03 1.0 T 10 -145.8894220 -0.408480E-06 0.109E-02 0.03 1.0 T 11 -145.8894257 -0.371881E-05 0.485E-03 0.03 2.1 T 12 -145.8894265 -0.836355E-06 0.248E-03 0.03 4.1 T 13 -145.8894267 -0.201768E-06 0.993E-04 0.03 10.2 T 14 -145.8894268 -0.448184E-07 0.117E-04 0.03 86.9 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.047 sec * total energy : -143.7681466 Eh change -0.2514597E-03 Eh gradient norm : 0.0041728 Eh/α predicted -0.1846929E-03 ( -26.55%) displ. norm : 0.5095873 α lambda -0.3423876E-03 maximum displ.: 0.2985244 α in ANC's #3, #8, #12, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -145.8792378 -0.145879E+03 0.378E-01 0.03 0.0 T 2 -145.8006668 0.785710E-01 0.180E+00 0.55 1.0 T 3 -145.8512840 -0.506172E-01 0.825E-01 0.19 1.0 T 4 -145.8852518 -0.339678E-01 0.857E-02 0.02 1.0 T 5 -145.8804423 0.480958E-02 0.245E-01 0.02 1.0 T 6 -145.8852118 -0.476955E-02 0.795E-02 0.02 1.0 T 7 -145.8855940 -0.382208E-03 0.658E-02 0.02 1.0 T 8 -145.8858072 -0.213211E-03 0.237E-02 0.02 1.0 T 9 -145.8857906 0.166495E-04 0.338E-02 0.02 1.0 T 10 -145.8858424 -0.518391E-04 0.935E-03 0.02 1.1 T 11 -145.8858440 -0.161151E-05 0.843E-03 0.02 1.2 T 12 -145.8858473 -0.327180E-05 0.968E-04 0.02 10.5 T 13 -145.8858472 0.771264E-07 0.156E-03 0.02 6.5 T 14 -145.8858473 -0.826206E-07 0.683E-04 0.02 14.9 T 15 -145.8858473 0.210333E-07 0.971E-04 0.02 10.5 T SCC iter. ... 0 min, 0.171 sec gradient ... 0 min, 0.047 sec * total energy : -143.7684218 Eh change -0.2751555E-03 Eh gradient norm : 0.0068265 Eh/α predicted -0.2156525E-03 ( -21.63%) displ. norm : 0.5126823 α lambda -0.3838512E-03 maximum displ.: 0.3075331 α in ANC's #3, #8, #12, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -145.8805436 -0.145881E+03 0.362E-01 0.03 0.0 T 2 -145.8036037 0.769399E-01 0.175E+00 0.52 1.0 T 3 -145.8529598 -0.493561E-01 0.805E-01 0.17 1.0 T 4 -145.8854705 -0.325107E-01 0.111E-01 0.01 1.0 T 5 -145.8854675 0.300253E-05 0.896E-02 0.02 1.0 T 6 -145.8862282 -0.760623E-03 0.828E-02 0.01 1.0 T 7 -145.8847937 0.143450E-02 0.198E-01 0.02 1.0 T 8 -145.8866783 -0.188465E-02 0.446E-02 0.02 1.0 T 9 -145.8867953 -0.117036E-03 0.951E-03 0.01 1.1 T 10 -145.8867854 0.996442E-05 0.167E-02 0.01 1.0 T 11 -145.8867958 -0.104513E-04 0.614E-03 0.01 1.7 T 12 -145.8867971 -0.131284E-05 0.335E-03 0.01 3.0 T 13 -145.8867976 -0.467001E-06 0.564E-04 0.01 18.0 T 14 -145.8867976 -0.297443E-07 0.358E-04 0.01 28.3 T SCC iter. ... 0 min, 0.160 sec gradient ... 0 min, 0.047 sec * total energy : -143.7687255 Eh change -0.3036894E-03 Eh gradient norm : 0.0049025 Eh/α predicted -0.2423724E-03 ( -20.19%) displ. norm : 0.6152155 α lambda -0.3908525E-03 maximum displ.: 0.3813070 α in ANC's #3, #8, #12, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -145.8771695 -0.145877E+03 0.407E-01 0.04 0.0 T 2 -145.7872601 0.899094E-01 0.188E+00 0.58 1.0 T 3 -145.8454674 -0.582072E-01 0.841E-01 0.19 1.0 T 4 -145.8843564 -0.388891E-01 0.975E-02 0.00 1.0 T 5 -145.8771920 0.716443E-02 0.293E-01 0.01 1.0 T 6 -145.8838144 -0.662241E-02 0.126E-01 0.02 1.0 T 7 -145.8838636 -0.492376E-04 0.151E-01 0.02 1.0 T 8 -145.8850690 -0.120540E-02 0.415E-02 0.00 1.0 T 9 -145.8851305 -0.614842E-04 0.330E-02 0.01 1.0 T 10 -145.8851928 -0.622559E-04 0.470E-03 0.00 2.2 T 11 -145.8851899 0.284025E-05 0.894E-03 0.00 1.1 T 12 -145.8851938 -0.382813E-05 0.100E-03 0.00 10.1 T 13 -145.8851938 -0.434328E-07 0.483E-04 0.00 21.0 T 14 -145.8851938 -0.734937E-08 0.482E-04 0.00 21.1 T SCC iter. ... 0 min, 0.158 sec gradient ... 0 min, 0.047 sec * total energy : -143.7690503 Eh change -0.3247984E-03 Eh gradient norm : 0.0051797 Eh/α predicted -0.2693970E-03 ( -17.06%) displ. norm : 0.5574090 α lambda -0.3913139E-03 maximum displ.: 0.3524471 α in ANC's #3, #8, #6, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -145.8820620 -0.145882E+03 0.348E-01 0.04 0.0 T 2 -145.8001555 0.819064E-01 0.170E+00 0.50 1.0 T 3 -145.8523665 -0.522110E-01 0.776E-01 0.15 1.0 T 4 -145.8877876 -0.354210E-01 0.758E-02 0.01 1.0 T 5 -145.8827467 0.504081E-02 0.229E-01 0.01 1.0 T 6 -145.8875013 -0.475458E-02 0.884E-02 0.02 1.0 T 7 -145.8880529 -0.551583E-03 0.567E-02 0.01 1.0 T 8 -145.8882352 -0.182282E-03 0.171E-02 0.01 1.0 T 9 -145.8881914 0.438101E-04 0.339E-02 0.01 1.0 T 10 -145.8882589 -0.675557E-04 0.371E-03 0.00 2.7 T 11 -145.8882573 0.163662E-05 0.709E-03 0.00 1.4 T 12 -145.8882599 -0.264295E-05 0.714E-04 0.00 14.2 T 13 -145.8882599 -0.504326E-08 0.498E-04 0.00 20.4 T 14 -145.8882600 -0.847936E-08 0.303E-04 0.00 33.5 T SCC iter. ... 0 min, 0.159 sec gradient ... 0 min, 0.047 sec * total energy : -143.7693804 Eh change -0.3300912E-03 Eh gradient norm : 0.0038417 Eh/α predicted -0.2564524E-03 ( -22.31%) displ. norm : 0.6851366 α lambda -0.4397336E-03 maximum displ.: 0.4341423 α in ANC's #3, #8, #12, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -145.8816578 -0.145882E+03 0.360E-01 0.04 0.0 T 2 -145.7964328 0.852250E-01 0.170E+00 0.50 1.0 T 3 -145.8522990 -0.558662E-01 0.751E-01 0.15 1.0 T 4 -145.8880976 -0.357986E-01 0.801E-02 0.02 1.0 T 5 -145.8860379 0.205966E-02 0.177E-01 0.02 1.0 T 6 -145.8862650 -0.227054E-03 0.110E-01 0.02 1.0 T 7 -145.8878828 -0.161781E-02 0.688E-02 0.02 1.0 T 8 -145.8881567 -0.273923E-03 0.184E-02 0.02 1.0 T 9 -145.8881947 -0.380293E-04 0.551E-03 0.02 1.8 T 10 -145.8881919 0.283673E-05 0.823E-03 0.02 1.2 T 11 -145.8881938 -0.194081E-05 0.724E-03 0.02 1.4 T 12 -145.8881967 -0.281476E-05 0.178E-03 0.02 5.7 T 13 -145.8881967 0.795922E-08 0.141E-03 0.02 7.2 T 14 -145.8881968 -0.128619E-06 0.413E-04 0.02 24.6 T 15 -145.8881967 0.851502E-07 0.124E-03 0.02 8.2 T 16 -145.8881968 -0.830227E-07 0.465E-04 0.02 21.8 T SCC iter. ... 0 min, 0.181 sec gradient ... 0 min, 0.047 sec * total energy : -143.7697621 Eh change -0.3816887E-03 Eh gradient norm : 0.0049254 Eh/α predicted -0.3230761E-03 ( -15.36%) displ. norm : 0.6394855 α lambda -0.4884881E-03 maximum displ.: 0.4039127 α in ANC's #3, #8, #6, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -145.8885429 -0.145889E+03 0.277E-01 0.04 0.0 T 2 -145.8151640 0.733789E-01 0.146E+00 0.39 1.0 T 3 -145.8673276 -0.521636E-01 0.616E-01 0.11 1.0 T 4 -145.8925867 -0.252591E-01 0.841E-02 0.03 1.0 T 5 -145.8921124 0.474298E-03 0.105E-01 0.03 1.0 T 6 -145.8913474 0.765037E-03 0.895E-02 0.02 1.0 T 7 -145.8925188 -0.117135E-02 0.556E-02 0.03 1.0 T 8 -145.8927407 -0.221917E-03 0.148E-02 0.03 1.0 T 9 -145.8927429 -0.226961E-05 0.121E-02 0.03 1.0 T 10 -145.8927528 -0.983357E-05 0.207E-03 0.03 4.9 T 11 -145.8927524 0.351025E-06 0.349E-03 0.03 2.9 T 12 -145.8927530 -0.548921E-06 0.122E-03 0.03 8.3 T 13 -145.8927530 -0.557964E-07 0.714E-04 0.03 14.2 T 14 -145.8927531 -0.236058E-07 0.278E-04 0.03 36.5 T SCC iter. ... 0 min, 0.159 sec gradient ... 0 min, 0.047 sec * total energy : -143.7701585 Eh change -0.3964064E-03 Eh gradient norm : 0.0063310 Eh/α predicted -0.3441267E-03 ( -13.19%) displ. norm : 0.7314691 α lambda -0.4828722E-03 maximum displ.: 0.4635524 α in ANC's #3, #8, #9, ... * RMSD in coord.: 0.6721562 α energy gain -0.3339511E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0068249877934279E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010164 0.010212 0.010276 0.010433 0.010478 0.010637 0.010724 0.010876 0.010982 0.011240 0.011390 Highest eigenvalues 2.152198 2.152810 2.234559 2.239357 2.243630 2.429759 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -145.8864735 -0.145886E+03 0.233E-01 0.05 0.0 T 2 -145.8227966 0.636769E-01 0.127E+00 0.30 1.0 T 3 -145.8815760 -0.587795E-01 0.328E-01 0.06 1.0 T 4 -145.8880596 -0.648358E-02 0.139E-01 0.05 1.0 T 5 -145.8864545 0.160511E-02 0.167E-01 0.02 1.0 T 6 -145.8876622 -0.120768E-02 0.107E-01 0.05 1.0 T 7 -145.8885575 -0.895290E-03 0.831E-02 0.04 1.0 T 8 -145.8889997 -0.442250E-03 0.161E-02 0.04 1.0 T 9 -145.8890291 -0.293787E-04 0.633E-03 0.04 1.6 T 10 -145.8890318 -0.265257E-05 0.409E-03 0.04 2.5 T 11 -145.8890323 -0.570789E-06 0.307E-03 0.04 3.3 T 12 -145.8890325 -0.143422E-06 0.272E-03 0.04 3.7 T 13 -145.8890328 -0.355133E-06 0.124E-03 0.04 8.2 T 14 -145.8890329 -0.102902E-06 0.392E-04 0.04 25.9 T 15 -145.8890329 -0.492906E-08 0.199E-04 0.04 50.9 T SCC iter. ... 0 min, 0.169 sec gradient ... 0 min, 0.047 sec * total energy : -143.7705571 Eh change -0.3986619E-03 Eh gradient norm : 0.0057176 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0930067 α lambda -0.1811904E-03 maximum displ.: 0.0391883 α in ANC's #9, #1, #3, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -145.8898865 -0.145890E+03 0.545E-02 0.04 0.0 T 2 -145.8817071 0.817935E-02 0.420E-01 0.05 1.0 T 3 -145.8899252 -0.821804E-02 0.445E-02 0.04 1.0 T 4 -145.8899072 0.179486E-04 0.282E-02 0.04 1.0 T 5 -145.8897132 0.194020E-03 0.470E-02 0.05 1.0 T 6 -145.8899876 -0.274351E-03 0.199E-02 0.04 1.0 T 7 -145.8900032 -0.156786E-04 0.132E-02 0.04 1.0 T 8 -145.8900082 -0.500733E-05 0.101E-02 0.04 1.0 T 9 -145.8900158 -0.751554E-05 0.101E-03 0.04 10.1 T 10 -145.8900158 -0.118222E-07 0.522E-04 0.04 19.5 T 11 -145.8900158 -0.380123E-08 0.222E-04 0.04 45.6 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.047 sec * total energy : -143.7706721 Eh change -0.1149123E-03 Eh gradient norm : 0.0046112 Eh/α predicted -0.9179222E-04 ( -20.12%) displ. norm : 0.3957919 α lambda -0.6678229E-03 maximum displ.: 0.1751341 α in ANC's #9, #1, #3, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -145.8925234 -0.145893E+03 0.986E-02 0.05 0.0 T 2 -145.8813155 0.112078E-01 0.419E-01 0.07 1.0 T 3 -145.8921480 -0.108325E-01 0.140E-01 0.05 1.0 T 4 -145.8919075 0.240480E-03 0.810E-02 0.04 1.0 T 5 -145.8905806 0.132690E-02 0.125E-01 0.07 1.0 T 6 -145.8918917 -0.131101E-02 0.118E-01 0.05 1.0 T 7 -145.8927209 -0.829274E-03 0.183E-02 0.05 1.0 T 8 -145.8927414 -0.204800E-04 0.881E-03 0.05 1.2 T 9 -145.8927426 -0.118981E-05 0.891E-03 0.05 1.1 T 10 -145.8927495 -0.692456E-05 0.303E-03 0.05 3.3 T 11 -145.8927502 -0.730597E-06 0.214E-03 0.05 4.7 T 12 -145.8927502 0.449010E-07 0.238E-03 0.05 4.3 T 13 -145.8927506 -0.405514E-06 0.691E-04 0.05 14.7 T 14 -145.8927506 -0.228866E-07 0.362E-04 0.05 28.0 T SCC iter. ... 0 min, 0.160 sec gradient ... 0 min, 0.047 sec * total energy : -143.7705382 Eh change 0.1338420E-03 Eh gradient norm : 0.0159354 Eh/α predicted -0.3862268E-03 (-388.57%) displ. norm : 0.0901950 α lambda -0.6965044E-03 maximum displ.: 0.0294534 α in ANC's #36, #28, #26, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -145.8910512 -0.145891E+03 0.683E-02 0.05 0.0 T 2 -145.8760736 0.149776E-01 0.528E-01 0.03 1.0 T 3 -145.8883368 -0.122632E-01 0.198E-01 0.05 1.0 T 4 -145.8898829 -0.154612E-02 0.949E-02 0.03 1.0 T 5 -145.8899217 -0.388163E-04 0.144E-01 0.05 1.0 T 6 -145.8913603 -0.143852E-02 0.359E-02 0.05 1.0 T 7 -145.8913601 0.152169E-06 0.205E-02 0.05 1.0 T 8 -145.8913836 -0.234437E-04 0.146E-02 0.05 1.0 T 9 -145.8913964 -0.128816E-04 0.828E-03 0.05 1.2 T 10 -145.8914009 -0.447385E-05 0.143E-03 0.05 7.1 T 11 -145.8914010 -0.506768E-07 0.899E-04 0.05 11.3 T 12 -145.8914010 -0.408932E-07 0.285E-04 0.05 35.6 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.047 sec * total energy : -143.7709440 Eh change -0.4058244E-03 Eh gradient norm : 0.0043524 Eh/α predicted -0.3510921E-03 ( -13.49%) displ. norm : 0.1253213 α lambda -0.1331181E-03 maximum displ.: 0.0614697 α in ANC's #9, #1, #3, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -145.8905592 -0.145891E+03 0.275E-02 0.05 0.0 T 2 -145.8887001 0.185911E-02 0.196E-01 0.04 1.0 T 3 -145.8905561 -0.185606E-02 0.330E-02 0.05 1.0 T 4 -145.8905742 -0.180926E-04 0.106E-02 0.05 1.0 T 5 -145.8904612 0.113067E-03 0.269E-02 0.05 1.0 T 6 -145.8905703 -0.109161E-03 0.931E-03 0.05 1.1 T 7 -145.8905785 -0.817650E-05 0.343E-03 0.05 3.0 T 8 -145.8905790 -0.540740E-06 0.200E-03 0.05 5.1 T 9 -145.8905792 -0.140127E-06 0.162E-03 0.05 6.3 T 10 -145.8905793 -0.150103E-06 0.574E-04 0.05 17.7 T 11 -145.8905793 -0.877094E-09 0.498E-04 0.05 20.4 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.047 sec * total energy : -143.7710606 Eh change -0.1165192E-03 Eh gradient norm : 0.0026977 Eh/α predicted -0.6760849E-04 ( -41.98%) displ. norm : 0.4532261 α lambda -0.3671682E-03 maximum displ.: 0.2170958 α in ANC's #9, #1, #3, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -145.8885203 -0.145889E+03 0.828E-02 0.06 0.0 T 2 -145.8794119 0.910842E-02 0.450E-01 0.03 1.0 T 3 -145.8881296 -0.871769E-02 0.118E-01 0.06 1.0 T 4 -145.8886256 -0.496044E-03 0.325E-02 0.05 1.0 T 5 -145.8883001 0.325517E-03 0.566E-02 0.06 1.0 T 6 -145.8885532 -0.253090E-03 0.238E-02 0.05 1.0 T 7 -145.8886379 -0.847168E-04 0.156E-02 0.06 1.0 T 8 -145.8886519 -0.140275E-04 0.811E-03 0.05 1.3 T 9 -145.8886563 -0.432075E-05 0.123E-03 0.05 8.3 T 10 -145.8886563 0.144136E-07 0.112E-03 0.05 9.0 T 11 -145.8886561 0.115920E-06 0.164E-03 0.05 6.2 T 12 -145.8886563 -0.185838E-06 0.341E-04 0.05 29.8 T 13 -145.8886563 -0.492142E-08 0.222E-04 0.05 45.8 T SCC iter. ... 0 min, 0.147 sec gradient ... 0 min, 0.047 sec * total energy : -143.7713619 Eh change -0.3013858E-03 Eh gradient norm : 0.0047848 Eh/α predicted -0.2212974E-03 ( -26.57%) displ. norm : 0.6107123 α lambda -0.3929042E-03 maximum displ.: 0.2952765 α in ANC's #9, #1, #3, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -145.8863677 -0.145886E+03 0.982E-02 0.07 0.0 T 2 -145.8782859 0.808184E-02 0.438E-01 0.03 1.0 T 3 -145.8848405 -0.655460E-02 0.190E-01 0.07 1.0 T 4 -145.8864133 -0.157281E-02 0.445E-02 0.07 1.0 T 5 -145.8840827 0.233058E-02 0.117E-01 0.04 1.0 T 6 -145.8863724 -0.228973E-02 0.360E-02 0.07 1.0 T 7 -145.8864835 -0.111082E-03 0.147E-02 0.06 1.0 T 8 -145.8864924 -0.886444E-05 0.765E-03 0.06 1.3 T 9 -145.8864961 -0.373427E-05 0.131E-03 0.06 7.8 T 10 -145.8864961 -0.311266E-08 0.723E-04 0.06 14.0 T 11 -145.8864960 0.101908E-06 0.132E-03 0.06 7.7 T 12 -145.8864961 -0.120492E-06 0.415E-04 0.06 24.5 T SCC iter. ... 0 min, 0.135 sec gradient ... 0 min, 0.047 sec * total energy : -143.7717068 Eh change -0.3448385E-03 Eh gradient norm : 0.0073772 Eh/α predicted -0.2697237E-03 ( -21.78%) displ. norm : 0.6774861 α lambda -0.4599670E-03 maximum displ.: 0.3285484 α in ANC's #9, #1, #3, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -145.8854128 -0.145885E+03 0.961E-02 0.08 0.0 T 2 -145.8792349 0.617791E-02 0.371E-01 0.03 1.0 T 3 -145.8835135 -0.427857E-02 0.204E-01 0.09 1.0 T 4 -145.8852813 -0.176783E-02 0.545E-02 0.08 1.0 T 5 -145.8834864 0.179492E-02 0.109E-01 0.04 1.0 T 6 -145.8854481 -0.196170E-02 0.313E-02 0.08 1.0 T 7 -145.8855115 -0.633867E-04 0.108E-02 0.07 1.0 T 8 -145.8855199 -0.839254E-05 0.242E-03 0.07 4.2 T 9 -145.8855203 -0.378534E-06 0.188E-03 0.07 5.4 T 10 -145.8855202 0.475064E-07 0.132E-03 0.07 7.7 T 11 -145.8855203 -0.616664E-07 0.701E-04 0.07 14.5 T 12 -145.8855203 -0.253630E-07 0.275E-04 0.07 37.0 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.047 sec * total energy : -143.7721211 Eh change -0.4143074E-03 Eh gradient norm : 0.0077700 Eh/α predicted -0.3355414E-03 ( -19.01%) displ. norm : 0.6910120 α lambda -0.5766351E-03 maximum displ.: 0.3376612 α in ANC's #9, #8, #1, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -145.8875668 -0.145888E+03 0.857E-02 0.08 0.0 T 2 -145.8832304 0.433640E-02 0.271E-01 0.03 1.0 T 3 -145.8858380 -0.260762E-02 0.190E-01 0.10 1.0 T 4 -145.8871937 -0.135573E-02 0.666E-02 0.09 1.0 T 5 -145.8869205 0.273271E-03 0.718E-02 0.06 1.0 T 6 -145.8876205 -0.699993E-03 0.310E-02 0.08 1.0 T 7 -145.8876589 -0.384669E-04 0.961E-03 0.08 1.1 T 8 -145.8876676 -0.867876E-05 0.255E-03 0.08 4.0 T 9 -145.8876674 0.182849E-06 0.261E-03 0.08 3.9 T 10 -145.8876677 -0.255175E-06 0.175E-03 0.08 5.8 T 11 -145.8876678 -0.105715E-06 0.488E-04 0.08 20.8 T 12 -145.8876678 -0.372165E-08 0.454E-04 0.08 22.4 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.047 sec * total energy : -143.7726355 Eh change -0.5143883E-03 Eh gradient norm : 0.0058755 Eh/α predicted -0.4259882E-03 ( -17.19%) displ. norm : 0.6967012 α lambda -0.6650165E-03 maximum displ.: 0.3422648 α in ANC's #9, #8, #3, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -145.8924053 -0.145892E+03 0.838E-02 0.09 0.0 T 2 -145.8882432 0.416208E-02 0.216E-01 0.03 1.0 T 3 -145.8908438 -0.260060E-02 0.174E-01 0.11 1.0 T 4 -145.8919307 -0.108686E-02 0.782E-02 0.10 1.0 T 5 -145.8923190 -0.388280E-03 0.501E-02 0.07 1.0 T 6 -145.8925070 -0.188048E-03 0.315E-02 0.09 1.0 T 7 -145.8925448 -0.378018E-04 0.917E-03 0.08 1.1 T 8 -145.8925513 -0.647109E-05 0.300E-03 0.08 3.4 T 9 -145.8925513 -0.597996E-07 0.171E-03 0.08 5.9 T 10 -145.8925514 -0.946786E-07 0.191E-03 0.08 5.3 T 11 -145.8925515 -0.293449E-07 0.128E-03 0.08 8.0 T 12 -145.8925515 -0.871090E-07 0.437E-04 0.08 23.2 T 13 -145.8925515 0.998654E-09 0.466E-04 0.08 21.8 T SCC iter. ... 0 min, 0.148 sec gradient ... 0 min, 0.047 sec * total energy : -143.7732081 Eh change -0.5725845E-03 Eh gradient norm : 0.0051244 Eh/α predicted -0.4939023E-03 ( -13.74%) displ. norm : 0.7640297 α lambda -0.6577368E-03 maximum displ.: 0.3772585 α in ANC's #9, #8, #10, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -145.8936191 -0.145894E+03 0.975E-02 0.10 0.0 T 2 -145.8869054 0.671369E-02 0.275E-01 0.03 1.0 T 3 -145.8919139 -0.500853E-02 0.196E-01 0.13 1.0 T 4 -145.8931852 -0.127128E-02 0.794E-02 0.11 1.0 T 5 -145.8936469 -0.461702E-03 0.485E-02 0.08 1.0 T 6 -145.8937926 -0.145727E-03 0.309E-02 0.09 1.0 T 7 -145.8938440 -0.513110E-04 0.866E-03 0.09 1.2 T 8 -145.8938482 -0.424823E-05 0.349E-03 0.09 2.9 T 9 -145.8938485 -0.266185E-06 0.264E-03 0.09 3.8 T 10 -145.8938487 -0.189175E-06 0.271E-03 0.09 3.8 T 11 -145.8938490 -0.315235E-06 0.951E-04 0.09 10.7 T 12 -145.8938490 -0.417882E-07 0.360E-04 0.09 28.2 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.047 sec * total energy : -143.7738130 Eh change -0.6049609E-03 Eh gradient norm : 0.0065908 Eh/α predicted -0.5208375E-03 ( -13.91%) displ. norm : 0.7409535 α lambda -0.8172281E-03 maximum displ.: 0.3359510 α in ANC's #9, #8, #10, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -145.8980757 -0.145898E+03 0.155E-01 0.11 0.0 T 2 -145.8881126 0.996316E-02 0.372E-01 0.02 1.0 T 3 -145.8953560 -0.724347E-02 0.248E-01 0.16 1.0 T 4 -145.8976914 -0.233540E-02 0.902E-02 0.13 1.0 T 5 -145.8982397 -0.548287E-03 0.547E-02 0.08 1.0 T 6 -145.8984285 -0.188751E-03 0.314E-02 0.10 1.0 T 7 -145.8985401 -0.111650E-03 0.131E-02 0.09 1.0 T 8 -145.8985485 -0.836427E-05 0.483E-03 0.09 2.1 T 9 -145.8985484 0.661059E-07 0.290E-03 0.09 3.5 T 10 -145.8985480 0.431679E-06 0.372E-03 0.09 2.7 T 11 -145.8985488 -0.827675E-06 0.107E-03 0.09 9.5 T 12 -145.8985488 -0.264222E-07 0.642E-04 0.09 15.8 T 13 -145.8985488 -0.111694E-07 0.397E-04 0.09 25.6 T SCC iter. ... 0 min, 0.147 sec gradient ... 0 min, 0.047 sec * total energy : -143.7744961 Eh change -0.6830627E-03 Eh gradient norm : 0.0084957 Eh/α predicted -0.6329463E-03 ( -7.34%) displ. norm : 0.8030661 α lambda -0.8067423E-03 maximum displ.: 0.3809853 α in ANC's #9, #8, #10, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -145.8914693 -0.145891E+03 0.147E-01 0.12 0.0 T 2 -145.8755086 0.159607E-01 0.458E-01 0.02 1.0 T 3 -145.8893741 -0.138655E-01 0.244E-01 0.16 1.0 T 4 -145.8912798 -0.190576E-02 0.793E-02 0.13 1.0 T 5 -145.8916175 -0.337663E-03 0.568E-02 0.08 1.0 T 6 -145.8918860 -0.268486E-03 0.236E-02 0.10 1.0 T 7 -145.8919491 -0.631122E-04 0.118E-02 0.10 1.0 T 8 -145.8919576 -0.854131E-05 0.428E-03 0.09 2.4 T 9 -145.8919575 0.176516E-06 0.279E-03 0.09 3.6 T 10 -145.8919574 0.751095E-07 0.300E-03 0.10 3.4 T 11 -145.8919578 -0.424979E-06 0.966E-04 0.09 10.5 T 12 -145.8919579 -0.451291E-07 0.402E-04 0.09 25.2 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.047 sec * total energy : -143.7751626 Eh change -0.6665680E-03 Eh gradient norm : 0.0086829 Eh/α predicted -0.6635118E-03 ( -0.46%) displ. norm : 0.5900484 α lambda -0.8060605E-03 maximum displ.: 0.3013074 α in ANC's #13, #8, #10, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -145.8893854 -0.145889E+03 0.212E-01 0.12 0.0 T 2 -145.8722986 0.170868E-01 0.580E-01 0.02 1.0 T 3 -145.8864911 -0.141925E-01 0.284E-01 0.20 1.0 T 4 -145.8891753 -0.268417E-02 0.861E-02 0.15 1.0 T 5 -145.8892913 -0.116008E-03 0.770E-02 0.07 1.0 T 6 -145.8899139 -0.622603E-03 0.379E-02 0.10 1.0 T 7 -145.8900071 -0.931660E-04 0.182E-02 0.11 1.0 T 8 -145.8900447 -0.376426E-04 0.643E-03 0.10 1.6 T 9 -145.8900447 0.509552E-07 0.336E-03 0.10 3.0 T 10 -145.8900453 -0.598105E-06 0.224E-03 0.10 4.5 T 11 -145.8900453 0.102770E-07 0.146E-03 0.10 6.9 T 12 -145.8900454 -0.137768E-06 0.413E-04 0.10 24.6 T 13 -145.8900454 -0.982510E-09 0.309E-04 0.10 32.9 T SCC iter. ... 0 min, 0.147 sec gradient ... 0 min, 0.047 sec * total energy : -143.7757268 Eh change -0.5641649E-03 Eh gradient norm : 0.0105769 Eh/α predicted -0.5433487E-03 ( -3.69%) displ. norm : 0.5678965 α lambda -0.5671041E-03 maximum displ.: 0.2264129 α in ANC's #13, #8, #10, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -145.8868637 -0.145887E+03 0.176E-01 0.13 0.0 T 2 -145.8686004 0.182633E-01 0.562E-01 0.02 1.0 T 3 -145.8849497 -0.163493E-01 0.248E-01 0.19 1.0 T 4 -145.8868369 -0.188726E-02 0.694E-02 0.14 1.0 T 5 -145.8870356 -0.198658E-03 0.539E-02 0.08 1.0 T 6 -145.8873576 -0.322037E-03 0.322E-02 0.10 1.0 T 7 -145.8873904 -0.327220E-04 0.123E-02 0.11 1.0 T 8 -145.8874032 -0.128222E-04 0.493E-03 0.10 2.1 T 9 -145.8874034 -0.269457E-06 0.293E-03 0.10 3.5 T 10 -145.8874039 -0.447100E-06 0.216E-03 0.10 4.7 T 11 -145.8874039 0.148586E-07 0.160E-03 0.10 6.3 T 12 -145.8874041 -0.217649E-06 0.481E-04 0.10 21.1 T 13 -145.8874041 -0.403008E-08 0.273E-04 0.10 37.1 T SCC iter. ... 0 min, 0.147 sec gradient ... 0 min, 0.047 sec * total energy : -143.7761422 Eh change -0.4154122E-03 Eh gradient norm : 0.0081259 Eh/α predicted -0.3749993E-03 ( -9.73%) displ. norm : 0.4531921 α lambda -0.5924098E-03 maximum displ.: 0.2290511 α in ANC's #13, #8, #4, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -145.8900855 -0.145890E+03 0.187E-01 0.13 0.0 T 2 -145.8708017 0.192838E-01 0.620E-01 0.02 1.0 T 3 -145.8884624 -0.176607E-01 0.238E-01 0.20 1.0 T 4 -145.8901334 -0.167096E-02 0.727E-02 0.14 1.0 T 5 -145.8900260 0.107326E-03 0.661E-02 0.08 1.0 T 6 -145.8906021 -0.576027E-03 0.388E-02 0.11 1.0 T 7 -145.8906609 -0.587833E-04 0.145E-02 0.11 1.0 T 8 -145.8906767 -0.158825E-04 0.529E-03 0.10 1.9 T 9 -145.8906764 0.344758E-06 0.363E-03 0.10 2.8 T 10 -145.8906772 -0.819393E-06 0.197E-03 0.10 5.2 T 11 -145.8906772 0.410946E-07 0.156E-03 0.10 6.5 T 12 -145.8906774 -0.184476E-06 0.552E-04 0.10 18.4 T 13 -145.8906774 -0.132328E-07 0.332E-04 0.10 30.6 T SCC iter. ... 0 min, 0.148 sec gradient ... 0 min, 0.047 sec * total energy : -143.7765650 Eh change -0.4227740E-03 Eh gradient norm : 0.0097935 Eh/α predicted -0.3570414E-03 ( -15.55%) displ. norm : 0.4826393 α lambda -0.4821823E-03 maximum displ.: 0.2068478 α in ANC's #13, #8, #4, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -145.8890082 -0.145889E+03 0.157E-01 0.14 0.0 T 2 -145.8664015 0.226067E-01 0.557E-01 0.01 1.0 T 3 -145.8879983 -0.215967E-01 0.194E-01 0.19 1.0 T 4 -145.8890863 -0.108807E-02 0.706E-02 0.15 1.0 T 5 -145.8890407 0.456397E-04 0.607E-02 0.08 1.0 T 6 -145.8895285 -0.487834E-03 0.216E-02 0.11 1.0 T 7 -145.8895393 -0.108098E-04 0.114E-02 0.11 1.0 T 8 -145.8895543 -0.149515E-04 0.338E-03 0.11 3.0 T 9 -145.8895525 0.179841E-05 0.528E-03 0.11 1.9 T 10 -145.8895546 -0.215072E-05 0.158E-03 0.11 6.4 T 11 -145.8895547 -0.926455E-07 0.889E-04 0.11 11.4 T 12 -145.8895548 -0.425075E-07 0.428E-04 0.11 23.7 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.047 sec * total energy : -143.7769317 Eh change -0.3667038E-03 Eh gradient norm : 0.0071842 Eh/α predicted -0.2972528E-03 ( -18.94%) displ. norm : 0.4328309 α lambda -0.5122815E-03 maximum displ.: 0.1856885 α in ANC's #4, #6, #8, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -145.8928769 -0.145893E+03 0.131E-01 0.14 0.0 T 2 -145.8776271 0.152498E-01 0.489E-01 0.02 1.0 T 3 -145.8924983 -0.148713E-01 0.138E-01 0.17 1.0 T 4 -145.8931594 -0.661064E-03 0.571E-02 0.14 1.0 T 5 -145.8931600 -0.587154E-06 0.380E-02 0.10 1.0 T 6 -145.8932852 -0.125222E-03 0.189E-02 0.12 1.0 T 7 -145.8933189 -0.336568E-04 0.106E-02 0.11 1.0 T 8 -145.8933283 -0.948524E-05 0.321E-03 0.11 3.2 T 9 -145.8933274 0.959598E-06 0.396E-03 0.11 2.6 T 10 -145.8933285 -0.109715E-05 0.123E-03 0.11 8.3 T 11 -145.8933285 -0.391026E-07 0.717E-04 0.11 14.2 T 12 -145.8933285 -0.222430E-07 0.382E-04 0.11 26.6 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.047 sec * total energy : -143.7772987 Eh change -0.3669629E-03 Eh gradient norm : 0.0097986 Eh/α predicted -0.3041280E-03 ( -17.12%) displ. norm : 0.4292732 α lambda -0.4229516E-03 maximum displ.: 0.1948850 α in ANC's #4, #6, #5, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -145.8915579 -0.145892E+03 0.116E-01 0.15 0.0 T 2 -145.8823782 0.917972E-02 0.368E-01 0.04 1.0 T 3 -145.8911019 -0.872370E-02 0.132E-01 0.17 1.0 T 4 -145.8916727 -0.570831E-03 0.523E-02 0.14 1.0 T 5 -145.8916339 0.388393E-04 0.437E-02 0.10 1.0 T 6 -145.8918640 -0.230132E-03 0.128E-02 0.12 1.0 T 7 -145.8918635 0.491643E-06 0.698E-03 0.12 1.5 T 8 -145.8918687 -0.519427E-05 0.244E-03 0.12 4.2 T 9 -145.8918680 0.746048E-06 0.325E-03 0.12 3.1 T 10 -145.8918689 -0.974274E-06 0.123E-03 0.12 8.3 T 11 -145.8918690 -0.412651E-07 0.464E-04 0.12 21.9 T 12 -145.8918690 -0.523369E-08 0.248E-04 0.12 40.9 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.047 sec * total energy : -143.7776265 Eh change -0.3278168E-03 Eh gradient norm : 0.0072861 Eh/α predicted -0.2504468E-03 ( -23.60%) displ. norm : 0.4501808 α lambda -0.5389198E-03 maximum displ.: 0.2003079 α in ANC's #4, #6, #9, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -145.8919188 -0.145892E+03 0.930E-02 0.14 0.0 T 2 -145.8896815 0.223724E-02 0.219E-01 0.07 1.0 T 3 -145.8918185 -0.213694E-02 0.797E-02 0.15 1.0 T 4 -145.8920269 -0.208416E-03 0.573E-02 0.12 1.0 T 5 -145.8920589 -0.319975E-04 0.239E-02 0.12 1.0 T 6 -145.8920661 -0.719645E-05 0.672E-03 0.12 1.5 T 7 -145.8920669 -0.784627E-06 0.251E-03 0.12 4.1 T 8 -145.8920655 0.137573E-05 0.364E-03 0.12 2.8 T 9 -145.8920671 -0.157493E-05 0.146E-03 0.12 6.9 T 10 -145.8920672 -0.184689E-06 0.600E-04 0.12 16.9 T 11 -145.8920672 -0.940727E-08 0.434E-04 0.12 23.4 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.047 sec * total energy : -143.7780023 Eh change -0.3758079E-03 Eh gradient norm : 0.0076100 Eh/α predicted -0.3240726E-03 ( -13.77%) displ. norm : 0.4654237 α lambda -0.4026469E-03 maximum displ.: 0.2181928 α in ANC's #6, #4, #9, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -145.8897694 -0.145890E+03 0.108E-01 0.15 0.0 T 2 -145.8865795 0.318990E-02 0.284E-01 0.07 1.0 T 3 -145.8894993 -0.291975E-02 0.102E-01 0.17 1.0 T 4 -145.8899074 -0.408116E-03 0.330E-02 0.14 1.0 T 5 -145.8893472 0.560189E-03 0.623E-02 0.09 1.0 T 6 -145.8899307 -0.583461E-03 0.105E-02 0.13 1.0 T 7 -145.8899329 -0.224915E-05 0.515E-03 0.13 2.0 T 8 -145.8899351 -0.215197E-05 0.233E-03 0.13 4.4 T 9 -145.8899349 0.171131E-06 0.197E-03 0.13 5.2 T 10 -145.8899352 -0.325260E-06 0.719E-04 0.13 14.1 T 11 -145.8899352 -0.165427E-07 0.264E-04 0.13 38.4 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.047 sec * total energy : -143.7783016 Eh change -0.2993514E-03 Eh gradient norm : 0.0071470 Eh/α predicted -0.2449357E-03 ( -18.18%) displ. norm : 0.4247032 α lambda -0.3557914E-03 maximum displ.: 0.2128158 α in ANC's #6, #4, #3, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -145.8870100 -0.145887E+03 0.774E-02 0.15 0.0 T 2 -145.8855764 0.143358E-02 0.187E-01 0.09 1.0 T 3 -145.8869943 -0.141794E-02 0.548E-02 0.15 1.0 T 4 -145.8870887 -0.943797E-04 0.461E-02 0.13 1.0 T 5 -145.8870948 -0.611717E-05 0.114E-02 0.13 1.0 T 6 -145.8870951 -0.313171E-06 0.961E-03 0.14 1.1 T 7 -145.8871055 -0.103956E-04 0.281E-03 0.13 3.6 T 8 -145.8871057 -0.145262E-06 0.157E-03 0.13 6.5 T 9 -145.8871057 0.112086E-07 0.955E-04 0.13 10.6 T 10 -145.8871057 -0.339089E-07 0.474E-04 0.13 21.4 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.047 sec * total energy : -143.7785491 Eh change -0.2474911E-03 Eh gradient norm : 0.0074649 Eh/α predicted -0.2099864E-03 ( -15.15%) displ. norm : 0.4044552 α lambda -0.3317053E-03 maximum displ.: 0.2058826 α in ANC's #6, #4, #3, ... * RMSD in coord.: 0.7662252 α energy gain -0.8390657E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0080437697058846E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010147 0.010246 0.010277 0.010397 0.010580 0.010601 0.010795 0.010887 0.010974 0.011214 0.011547 Highest eigenvalues 2.158145 2.159271 2.236873 2.243333 2.245973 2.445192 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -145.8904397 -0.145890E+03 0.801E-02 0.13 0.0 T 2 -145.8902293 0.210372E-03 0.186E-01 0.12 1.0 T 3 -145.8904783 -0.248965E-03 0.331E-02 0.14 1.0 T 4 -145.8904040 0.742700E-04 0.554E-02 0.12 1.0 T 5 -145.8904499 -0.459315E-04 0.300E-02 0.14 1.0 T 6 -145.8904905 -0.405588E-04 0.588E-03 0.13 1.7 T 7 -145.8904911 -0.635911E-06 0.311E-03 0.13 3.3 T 8 -145.8904910 0.611081E-07 0.179E-03 0.13 5.7 T 9 -145.8904912 -0.129629E-06 0.469E-04 0.13 21.6 T 10 -145.8904912 -0.588923E-08 0.265E-04 0.13 38.3 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.047 sec * total energy : -143.7787495 Eh change -0.2003524E-03 Eh gradient norm : 0.0072803 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0746934 α lambda -0.1479820E-03 maximum displ.: 0.0366896 α in ANC's #5, #3, #7, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -145.8910722 -0.145891E+03 0.202E-02 0.13 0.0 T 2 -145.8910659 0.632023E-05 0.232E-02 0.13 1.0 T 3 -145.8910751 -0.917497E-05 0.144E-02 0.13 1.0 T 4 -145.8910741 0.100500E-05 0.945E-03 0.13 1.1 T 5 -145.8910745 -0.388144E-06 0.957E-03 0.13 1.1 T 6 -145.8910768 -0.234860E-05 0.226E-03 0.13 4.5 T 7 -145.8910771 -0.276608E-06 0.763E-04 0.13 13.3 T 8 -145.8910771 0.927631E-08 0.892E-04 0.13 11.4 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.047 sec * total energy : -143.7788615 Eh change -0.1120569E-03 Eh gradient norm : 0.0032207 Eh/α predicted -0.7445004E-04 ( -33.56%) displ. norm : 0.2175342 α lambda -0.2601916E-03 maximum displ.: 0.1061233 α in ANC's #5, #3, #7, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -145.8915326 -0.145892E+03 0.547E-02 0.12 0.0 T 2 -145.8914697 0.628172E-04 0.817E-02 0.14 1.0 T 3 -145.8915518 -0.821040E-04 0.280E-02 0.12 1.0 T 4 -145.8915056 0.462498E-04 0.417E-02 0.14 1.0 T 5 -145.8915511 -0.455454E-04 0.200E-02 0.12 1.0 T 6 -145.8915604 -0.929910E-05 0.460E-03 0.13 2.2 T 7 -145.8915611 -0.687718E-06 0.265E-03 0.13 3.8 T 8 -145.8915613 -0.194786E-06 0.230E-03 0.13 4.4 T 9 -145.8915615 -0.226846E-06 0.848E-04 0.13 12.0 T 10 -145.8915615 0.202800E-08 0.499E-04 0.13 20.3 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.047 sec * total energy : -143.7787542 Eh change 0.1073654E-03 Eh gradient norm : 0.0125111 Eh/α predicted -0.1362523E-03 (-226.91%) displ. norm : 0.1045786 α lambda -0.5107287E-03 maximum displ.: 0.0486555 α in ANC's #5, #3, #36, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -145.8914818 -0.145891E+03 0.463E-02 0.13 0.0 T 2 -145.8914786 0.321079E-05 0.370E-02 0.13 1.0 T 3 -145.8914843 -0.564296E-05 0.292E-02 0.12 1.0 T 4 -145.8914816 0.262385E-05 0.226E-02 0.13 1.0 T 5 -145.8914935 -0.119078E-04 0.114E-02 0.13 1.0 T 6 -145.8914977 -0.414975E-05 0.616E-03 0.13 1.6 T 7 -145.8914987 -0.100398E-05 0.993E-04 0.13 10.2 T 8 -145.8914987 0.107181E-07 0.936E-04 0.13 10.9 T 9 -145.8914987 -0.122220E-07 0.636E-04 0.13 16.0 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.047 sec * total energy : -143.7790053 Eh change -0.2511387E-03 Eh gradient norm : 0.0061304 Eh/α predicted -0.2581585E-03 ( 2.80%) displ. norm : 0.0464690 α lambda -0.7706626E-04 maximum displ.: 0.0235415 α in ANC's #5, #3, #4, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -145.8913347 -0.145891E+03 0.147E-02 0.13 0.0 T 2 -145.8913222 0.124768E-04 0.281E-02 0.13 1.0 T 3 -145.8913339 -0.116950E-04 0.103E-02 0.13 1.0 T 4 -145.8913356 -0.169146E-05 0.723E-03 0.13 1.4 T 5 -145.8913358 -0.176668E-06 0.303E-03 0.13 3.4 T 6 -145.8913364 -0.572733E-06 0.155E-03 0.13 6.6 T 7 -145.8913365 -0.162030E-06 0.457E-04 0.13 22.2 T 8 -145.8913365 -0.283148E-08 0.336E-04 0.13 30.2 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.047 sec * total energy : -143.7790654 Eh change -0.6004118E-04 Eh gradient norm : 0.0027565 Eh/α predicted -0.3861757E-04 ( -35.68%) displ. norm : 0.2079501 α lambda -0.1376592E-03 maximum displ.: 0.1100491 α in ANC's #5, #3, #4, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -145.8910241 -0.145891E+03 0.307E-02 0.12 0.0 T 2 -145.8909871 0.370058E-04 0.543E-02 0.14 1.0 T 3 -145.8910262 -0.391039E-04 0.155E-02 0.12 1.0 T 4 -145.8910060 0.201793E-04 0.290E-02 0.13 1.0 T 5 -145.8910308 -0.247257E-04 0.815E-03 0.13 1.2 T 6 -145.8910314 -0.611437E-06 0.197E-03 0.13 5.1 T 7 -145.8910314 -0.786206E-07 0.982E-04 0.13 10.3 T 8 -145.8910315 -0.217840E-07 0.484E-04 0.13 21.0 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.047 sec * total energy : -143.7791725 Eh change -0.1071840E-03 Eh gradient norm : 0.0022141 Eh/α predicted -0.7180622E-04 ( -33.01%) displ. norm : 0.3454872 α lambda -0.1486191E-03 maximum displ.: 0.1801354 α in ANC's #5, #3, #4, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -145.8902210 -0.145890E+03 0.504E-02 0.12 0.0 T 2 -145.8901466 0.744379E-04 0.834E-02 0.14 1.0 T 3 -145.8902256 -0.790246E-04 0.255E-02 0.12 1.0 T 4 -145.8901650 0.605829E-04 0.462E-02 0.14 1.0 T 5 -145.8902370 -0.719471E-04 0.157E-02 0.12 1.0 T 6 -145.8902383 -0.131087E-05 0.331E-03 0.13 3.1 T 7 -145.8902387 -0.381994E-06 0.167E-03 0.13 6.1 T 8 -145.8902387 -0.298318E-07 0.104E-03 0.13 9.8 T 9 -145.8902387 -0.138940E-07 0.370E-04 0.13 27.4 T 10 -145.8902387 -0.188638E-08 0.152E-04 0.13 67.0 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.047 sec * total energy : -143.7792961 Eh change -0.1236028E-03 Eh gradient norm : 0.0044501 Eh/α predicted -0.8318198E-04 ( -32.70%) displ. norm : 0.4445042 α lambda -0.1713512E-03 maximum displ.: 0.2302536 α in ANC's #5, #3, #4, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -145.8895661 -0.145890E+03 0.607E-02 0.12 0.0 T 2 -145.8895051 0.610204E-04 0.964E-02 0.13 1.0 T 3 -145.8895861 -0.809306E-04 0.309E-02 0.12 1.0 T 4 -145.8895810 0.506967E-05 0.285E-02 0.12 1.0 T 5 -145.8895878 -0.677406E-05 0.573E-03 0.12 1.8 T 6 -145.8895880 -0.211719E-06 0.427E-03 0.13 2.4 T 7 -145.8895884 -0.405628E-06 0.188E-03 0.12 5.4 T 8 -145.8895884 -0.688355E-07 0.172E-03 0.13 5.9 T 9 -145.8895885 -0.966754E-07 0.367E-04 0.12 27.6 T 10 -145.8895885 0.346779E-08 0.261E-04 0.12 38.9 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.047 sec * total energy : -143.7794442 Eh change -0.1480183E-03 Eh gradient norm : 0.0047741 Eh/α predicted -0.1026042E-03 ( -30.68%) displ. norm : 0.5327670 α lambda -0.2019221E-03 maximum displ.: 0.2760249 α in ANC's #5, #3, #4, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -145.8890921 -0.145889E+03 0.731E-02 0.12 0.0 T 2 -145.8889944 0.977226E-04 0.117E-01 0.12 1.0 T 3 -145.8890954 -0.101015E-03 0.436E-02 0.13 1.0 T 4 -145.8890008 0.945787E-04 0.586E-02 0.11 1.0 T 5 -145.8890645 -0.637169E-04 0.323E-02 0.14 1.0 T 6 -145.8891171 -0.525410E-04 0.419E-03 0.13 2.4 T 7 -145.8891178 -0.736086E-06 0.231E-03 0.12 4.4 T 8 -145.8891178 0.589148E-08 0.180E-03 0.13 5.6 T 9 -145.8891179 -0.116357E-06 0.874E-04 0.12 11.6 T 10 -145.8891179 -0.211191E-07 0.596E-04 0.12 17.0 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.047 sec * total energy : -143.7796171 Eh change -0.1729312E-03 Eh gradient norm : 0.0037059 Eh/α predicted -0.1296219E-03 ( -25.04%) displ. norm : 0.5727824 α lambda -0.2120087E-03 maximum displ.: 0.2953491 α in ANC's #5, #3, #4, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -145.8894797 -0.145889E+03 0.830E-02 0.13 0.0 T 2 -145.8889458 0.533968E-03 0.162E-01 0.10 1.0 T 3 -145.8894128 -0.467072E-03 0.603E-02 0.14 1.0 T 4 -145.8894286 -0.157607E-04 0.587E-02 0.11 1.0 T 5 -145.8895181 -0.894883E-04 0.236E-02 0.13 1.0 T 6 -145.8895281 -0.999056E-05 0.345E-03 0.13 2.9 T 7 -145.8895283 -0.232060E-06 0.179E-03 0.13 5.7 T 8 -145.8895283 0.510453E-07 0.196E-03 0.13 5.2 T 9 -145.8895284 -0.890355E-07 0.531E-04 0.13 19.1 T 10 -145.8895284 -0.858415E-08 0.207E-04 0.13 49.1 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.047 sec * total energy : -143.7797968 Eh change -0.1797326E-03 Eh gradient norm : 0.0024532 Eh/α predicted -0.1407833E-03 ( -21.67%) displ. norm : 0.5900512 α lambda -0.2030162E-03 maximum displ.: 0.3002614 α in ANC's #5, #3, #4, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -145.8896568 -0.145890E+03 0.939E-02 0.14 0.0 T 2 -145.8884987 0.115816E-02 0.200E-01 0.09 1.0 T 3 -145.8895202 -0.102149E-02 0.732E-02 0.15 1.0 T 4 -145.8896923 -0.172089E-03 0.534E-02 0.12 1.0 T 5 -145.8896885 0.372771E-05 0.202E-02 0.12 1.0 T 6 -145.8897278 -0.393195E-04 0.770E-03 0.13 1.3 T 7 -145.8897342 -0.639382E-05 0.282E-03 0.13 3.6 T 8 -145.8897342 0.359898E-07 0.173E-03 0.13 5.9 T 9 -145.8897343 -0.726952E-07 0.107E-03 0.13 9.5 T 10 -145.8897343 -0.106558E-07 0.595E-04 0.13 17.1 T 11 -145.8897343 -0.272712E-07 0.173E-04 0.13 58.6 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.047 sec * total energy : -143.7799672 Eh change -0.1703612E-03 Eh gradient norm : 0.0034569 Eh/α predicted -0.1368510E-03 ( -19.67%) displ. norm : 0.5647545 α lambda -0.1898858E-03 maximum displ.: 0.2791557 α in ANC's #5, #3, #4, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -145.8903976 -0.145890E+03 0.105E-01 0.15 0.0 T 2 -145.8882012 0.219636E-02 0.259E-01 0.08 1.0 T 3 -145.8902596 -0.205838E-02 0.793E-02 0.16 1.0 T 4 -145.8905159 -0.256349E-03 0.433E-02 0.13 1.0 T 5 -145.8903504 0.165570E-03 0.326E-02 0.11 1.0 T 6 -145.8905131 -0.162718E-03 0.115E-02 0.14 1.0 T 7 -145.8905256 -0.125154E-04 0.323E-03 0.13 3.1 T 8 -145.8905258 -0.213432E-06 0.229E-03 0.13 4.4 T 9 -145.8905258 -0.385457E-07 0.167E-03 0.13 6.1 T 10 -145.8905260 -0.114338E-06 0.430E-04 0.13 23.6 T 11 -145.8905260 -0.542190E-08 0.185E-04 0.13 54.9 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.047 sec * total energy : -143.7801284 Eh change -0.1612381E-03 Eh gradient norm : 0.0035616 Eh/α predicted -0.1252305E-03 ( -22.33%) displ. norm : 0.5707456 α lambda -0.1930473E-03 maximum displ.: 0.2818807 α in ANC's #3, #5, #4, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -145.8900148 -0.145890E+03 0.116E-01 0.16 0.0 T 2 -145.8877501 0.226467E-02 0.270E-01 0.08 1.0 T 3 -145.8898627 -0.211260E-02 0.861E-02 0.17 1.0 T 4 -145.8901550 -0.292268E-03 0.440E-02 0.14 1.0 T 5 -145.8897968 0.358125E-03 0.474E-02 0.11 1.0 T 6 -145.8901612 -0.364344E-03 0.102E-02 0.14 1.0 T 7 -145.8901631 -0.192263E-05 0.466E-03 0.14 2.2 T 8 -145.8901648 -0.168074E-05 0.249E-03 0.14 4.1 T 9 -145.8901648 -0.524582E-07 0.180E-03 0.14 5.7 T 10 -145.8901650 -0.168183E-06 0.532E-04 0.14 19.1 T 11 -145.8901650 -0.102942E-07 0.208E-04 0.14 48.9 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.047 sec * total energy : -143.7802914 Eh change -0.1629496E-03 Eh gradient norm : 0.0047386 Eh/α predicted -0.1279670E-03 ( -21.47%) displ. norm : 0.5550787 α lambda -0.1949847E-03 maximum displ.: 0.2745281 α in ANC's #3, #4, #5, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -145.8906763 -0.145891E+03 0.130E-01 0.17 0.0 T 2 -145.8881442 0.253213E-02 0.325E-01 0.08 1.0 T 3 -145.8906516 -0.250739E-02 0.809E-02 0.18 1.0 T 4 -145.8908684 -0.216781E-03 0.383E-02 0.14 1.0 T 5 -145.8906676 0.200777E-03 0.354E-02 0.12 1.0 T 6 -145.8908588 -0.191218E-03 0.146E-02 0.15 1.0 T 7 -145.8908746 -0.157588E-04 0.409E-03 0.14 2.5 T 8 -145.8908747 -0.176280E-06 0.253E-03 0.14 4.0 T 9 -145.8908745 0.199971E-06 0.231E-03 0.14 4.4 T 10 -145.8908748 -0.293644E-06 0.589E-04 0.14 17.2 T 11 -145.8908749 -0.150196E-07 0.210E-04 0.14 48.3 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.047 sec * total energy : -143.7804405 Eh change -0.1491255E-03 Eh gradient norm : 0.0034269 Eh/α predicted -0.1275332E-03 ( -14.48%) displ. norm : 0.5020373 α lambda -0.1497663E-03 maximum displ.: 0.2498318 α in ANC's #3, #4, #5, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -145.8879372 -0.145888E+03 0.100E-01 0.16 0.0 T 2 -145.8874222 0.515011E-03 0.179E-01 0.11 1.0 T 3 -145.8879212 -0.499025E-03 0.588E-02 0.17 1.0 T 4 -145.8879682 -0.470676E-04 0.569E-02 0.14 1.0 T 5 -145.8879786 -0.103548E-04 0.192E-02 0.14 1.0 T 6 -145.8880136 -0.349786E-04 0.710E-03 0.15 1.4 T 7 -145.8880158 -0.219385E-05 0.391E-03 0.15 2.6 T 8 -145.8880162 -0.442718E-06 0.157E-03 0.15 6.5 T 9 -145.8880162 -0.216968E-07 0.953E-04 0.15 10.7 T 10 -145.8880163 -0.120029E-07 0.438E-04 0.15 23.2 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.047 sec * total energy : -143.7805422 Eh change -0.1017283E-03 Eh gradient norm : 0.0064859 Eh/α predicted -0.9376302E-04 ( -7.83%) displ. norm : 0.3319768 α lambda -0.1222383E-03 maximum displ.: 0.1712302 α in ANC's #4, #3, #5, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -145.8902117 -0.145890E+03 0.733E-02 0.15 0.0 T 2 -145.8899244 0.287291E-03 0.175E-01 0.13 1.0 T 3 -145.8902573 -0.332913E-03 0.303E-02 0.15 1.0 T 4 -145.8902565 0.815224E-06 0.275E-02 0.14 1.0 T 5 -145.8902560 0.534250E-06 0.199E-02 0.15 1.0 T 6 -145.8902668 -0.108800E-04 0.509E-03 0.15 2.0 T 7 -145.8902670 -0.180185E-06 0.193E-03 0.15 5.3 T 8 -145.8902671 -0.758392E-07 0.144E-03 0.15 7.0 T 9 -145.8902672 -0.750759E-07 0.830E-04 0.15 12.2 T 10 -145.8902672 -0.191054E-07 0.349E-04 0.15 29.1 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.047 sec * total energy : -143.7806233 Eh change -0.8109589E-04 Eh gradient norm : 0.0038708 Eh/α predicted -0.6785632E-04 ( -16.33%) displ. norm : 0.3049900 α lambda -0.7814742E-04 maximum displ.: 0.1612619 α in ANC's #4, #3, #5, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -145.8891658 -0.145889E+03 0.536E-02 0.14 0.0 T 2 -145.8891397 0.260899E-04 0.808E-02 0.15 1.0 T 3 -145.8891787 -0.390227E-04 0.229E-02 0.15 1.0 T 4 -145.8891756 0.307794E-05 0.260E-02 0.15 1.0 T 5 -145.8891796 -0.398015E-05 0.885E-03 0.15 1.1 T 6 -145.8891804 -0.834717E-06 0.367E-03 0.15 2.8 T 7 -145.8891807 -0.241320E-06 0.132E-03 0.15 7.7 T 8 -145.8891807 -0.729307E-08 0.133E-03 0.15 7.7 T 9 -145.8891807 -0.414762E-07 0.493E-04 0.15 20.6 T 10 -145.8891807 -0.523355E-08 0.157E-04 0.15 64.5 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.047 sec * total energy : -143.7806827 Eh change -0.5938740E-04 Eh gradient norm : 0.0033758 Eh/α predicted -0.4270920E-04 ( -28.08%) displ. norm : 0.2311746 α lambda -0.7575953E-04 maximum displ.: 0.1276113 α in ANC's #4, #3, #5, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -145.8907148 -0.145891E+03 0.438E-02 0.13 0.0 T 2 -145.8905271 0.187732E-03 0.723E-02 0.18 1.0 T 3 -145.8907551 -0.228033E-03 0.278E-02 0.14 1.0 T 4 -145.8907557 -0.625487E-06 0.264E-02 0.14 1.0 T 5 -145.8907616 -0.589597E-05 0.116E-02 0.14 1.0 T 6 -145.8907643 -0.265321E-05 0.368E-03 0.14 2.8 T 7 -145.8907647 -0.430191E-06 0.163E-03 0.14 6.2 T 8 -145.8907648 -0.111134E-06 0.145E-03 0.14 7.0 T 9 -145.8907649 -0.107034E-06 0.686E-04 0.14 14.8 T 10 -145.8907649 -0.541303E-08 0.295E-04 0.14 34.5 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.047 sec * total energy : -143.7807350 Eh change -0.5233168E-04 Eh gradient norm : 0.0023573 Eh/α predicted -0.3990809E-04 ( -23.74%) displ. norm : 0.2516647 α lambda -0.4565186E-04 maximum displ.: 0.1385885 α in ANC's #4, #3, #5, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -145.8890874 -0.145889E+03 0.394E-02 0.14 0.0 T 2 -145.8890291 0.583237E-04 0.605E-02 0.16 1.0 T 3 -145.8890956 -0.665441E-04 0.213E-02 0.14 1.0 T 4 -145.8890884 0.719794E-05 0.314E-02 0.15 1.0 T 5 -145.8891016 -0.132159E-04 0.972E-03 0.14 1.0 T 6 -145.8891027 -0.104000E-05 0.324E-03 0.14 3.1 T 7 -145.8891032 -0.467664E-06 0.101E-03 0.14 10.0 T 8 -145.8891032 -0.325710E-08 0.103E-03 0.14 9.8 T 9 -145.8891032 -0.531217E-07 0.338E-04 0.14 30.1 T 10 -145.8891032 -0.387087E-08 0.194E-04 0.14 52.3 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.047 sec * total energy : -143.7807674 Eh change -0.3238577E-04 Eh gradient norm : 0.0021195 Eh/α predicted -0.2427332E-04 ( -25.05%) displ. norm : 0.1800231 α lambda -0.4011634E-04 maximum displ.: 0.1049645 α in ANC's #4, #3, #5, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -145.8907562 -0.145891E+03 0.256E-02 0.14 0.0 T 2 -145.8907030 0.531684E-04 0.339E-02 0.16 1.0 T 3 -145.8907500 -0.469927E-04 0.239E-02 0.14 1.0 T 4 -145.8907616 -0.115886E-04 0.177E-02 0.14 1.0 T 5 -145.8907654 -0.382265E-05 0.625E-03 0.14 1.6 T 6 -145.8907656 -0.245948E-06 0.198E-03 0.14 5.1 T 7 -145.8907658 -0.164916E-06 0.597E-04 0.14 17.0 T 8 -145.8907658 0.213609E-07 0.736E-04 0.14 13.8 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.047 sec * total energy : -143.7807963 Eh change -0.2884570E-04 Eh gradient norm : 0.0024519 Eh/α predicted -0.2070966E-04 ( -28.21%) displ. norm : 0.2114128 α lambda -0.3931950E-04 maximum displ.: 0.1218692 α in ANC's #4, #3, #5, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -145.8907166 -0.145891E+03 0.291E-02 0.14 0.0 T 2 -145.8907111 0.553577E-05 0.424E-02 0.14 1.0 T 3 -145.8907188 -0.768680E-05 0.152E-02 0.14 1.0 T 4 -145.8907151 0.370001E-05 0.149E-02 0.14 1.0 T 5 -145.8907176 -0.248653E-05 0.716E-03 0.14 1.4 T 6 -145.8907194 -0.184612E-05 0.164E-03 0.14 6.2 T 7 -145.8907194 -0.854823E-08 0.820E-04 0.14 12.4 T 8 -145.8907194 -0.838958E-08 0.526E-04 0.14 19.3 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.047 sec * total energy : -143.7808255 Eh change -0.2918297E-04 Eh gradient norm : 0.0025813 Eh/α predicted -0.2054352E-04 ( -29.60%) displ. norm : 0.2032113 α lambda -0.3644602E-04 maximum displ.: 0.1214018 α in ANC's #4, #3, #9, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -145.8910107 -0.145891E+03 0.294E-02 0.15 0.0 T 2 -145.8909766 0.340839E-04 0.405E-02 0.13 1.0 T 3 -145.8910037 -0.270522E-04 0.223E-02 0.15 1.0 T 4 -145.8910079 -0.425889E-05 0.232E-02 0.14 1.0 T 5 -145.8910150 -0.703656E-05 0.358E-03 0.14 2.8 T 6 -145.8910158 -0.830175E-06 0.214E-03 0.14 4.7 T 7 -145.8910160 -0.254404E-06 0.867E-04 0.14 11.7 T 8 -145.8910160 -0.470007E-08 0.547E-04 0.14 18.6 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.047 sec * total energy : -143.7808530 Eh change -0.2756400E-04 Eh gradient norm : 0.0023611 Eh/α predicted -0.1897814E-04 ( -31.15%) displ. norm : 0.2083620 α lambda -0.3551748E-04 maximum displ.: 0.1253704 α in ANC's #4, #3, #9, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -145.8913689 -0.145891E+03 0.324E-02 0.15 0.0 T 2 -145.8913191 0.498258E-04 0.535E-02 0.13 1.0 T 3 -145.8913688 -0.497548E-04 0.209E-02 0.15 1.0 T 4 -145.8913696 -0.743825E-06 0.239E-02 0.14 1.0 T 5 -145.8913753 -0.568876E-05 0.500E-03 0.14 2.0 T 6 -145.8913758 -0.481905E-06 0.165E-03 0.14 6.1 T 7 -145.8913758 -0.194677E-07 0.864E-04 0.14 11.8 T 8 -145.8913758 -0.201063E-07 0.576E-04 0.14 17.6 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.047 sec * total energy : -143.7808813 Eh change -0.2824818E-04 Eh gradient norm : 0.0020218 Eh/α predicted -0.1853283E-04 ( -34.39%) displ. norm : 0.2439810 α lambda -0.4171095E-04 maximum displ.: 0.1497397 α in ANC's #4, #3, #9, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -145.8912189 -0.145891E+03 0.389E-02 0.15 0.0 T 2 -145.8911667 0.522304E-04 0.540E-02 0.13 1.0 T 3 -145.8912097 -0.429995E-04 0.289E-02 0.15 1.0 T 4 -145.8912166 -0.697949E-05 0.287E-02 0.14 1.0 T 5 -145.8912261 -0.948825E-05 0.409E-03 0.14 2.5 T 6 -145.8912263 -0.142999E-06 0.201E-03 0.14 5.1 T 7 -145.8912264 -0.138485E-06 0.831E-04 0.14 12.2 T 8 -145.8912264 -0.506171E-08 0.640E-04 0.14 15.9 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.047 sec * total energy : -143.7809151 Eh change -0.3381096E-04 Eh gradient norm : 0.0022778 Eh/α predicted -0.2210064E-04 ( -34.63%) displ. norm : 0.2718895 α lambda -0.4757551E-04 maximum displ.: 0.1679371 α in ANC's #4, #3, #9, ... * RMSD in coord.: 0.7149239 α energy gain -0.2365948E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0048076400184855E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010110 0.010194 0.010246 0.010426 0.010465 0.010564 0.010656 0.010877 0.010985 0.011173 0.011330 Highest eigenvalues 2.157675 2.161871 2.235259 2.241272 2.245480 2.448531 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -145.8910801 -0.145891E+03 0.437E-02 0.14 0.0 T 2 -145.8910686 0.115262E-04 0.483E-02 0.14 1.0 T 3 -145.8910749 -0.635112E-05 0.318E-02 0.15 1.0 T 4 -145.8910657 0.925523E-05 0.298E-02 0.14 1.0 T 5 -145.8910820 -0.163278E-04 0.808E-03 0.15 1.3 T 6 -145.8910840 -0.202055E-05 0.192E-03 0.14 5.3 T 7 -145.8910841 -0.175133E-07 0.946E-04 0.14 10.7 T 8 -145.8910841 -0.509306E-08 0.714E-04 0.14 14.2 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.047 sec * total energy : -143.7809530 Eh change -0.3787772E-04 Eh gradient norm : 0.0026956 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0316406 α lambda -0.1926952E-04 maximum displ.: 0.0142021 α in ANC's #5, #20, #8, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -145.8913488 -0.145891E+03 0.761E-03 0.14 0.0 T 2 -145.8913384 0.103854E-04 0.165E-02 0.15 1.0 T 3 -145.8913501 -0.117036E-04 0.469E-03 0.14 2.2 T 4 -145.8913498 0.342072E-06 0.400E-03 0.14 2.5 T 5 -145.8913502 -0.405589E-06 0.143E-03 0.14 7.1 T 6 -145.8913502 -0.142584E-07 0.804E-04 0.14 12.6 T 7 -145.8913502 -0.267821E-07 0.204E-04 0.14 49.8 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.047 sec * total energy : -143.7809713 Eh change -0.1830309E-04 Eh gradient norm : 0.0013435 Eh/α predicted -0.1098484E-04 ( -39.98%) displ. norm : 0.1720979 α lambda -0.5200116E-04 maximum displ.: 0.0791818 α in ANC's #5, #20, #3, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -145.8917173 -0.145892E+03 0.392E-02 0.13 0.0 T 2 -145.8915243 0.193025E-03 0.756E-02 0.17 1.0 T 3 -145.8917463 -0.222007E-03 0.224E-02 0.14 1.0 T 4 -145.8916898 0.564115E-04 0.247E-02 0.13 1.0 T 5 -145.8917358 -0.459546E-04 0.140E-02 0.15 1.0 T 6 -145.8917493 -0.134896E-04 0.221E-03 0.14 4.6 T 7 -145.8917495 -0.245942E-06 0.103E-03 0.14 9.8 T 8 -145.8917495 0.188786E-08 0.991E-04 0.14 10.2 T 9 -145.8917495 -0.119703E-07 0.366E-04 0.14 27.7 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.047 sec * total energy : -143.7809837 Eh change -0.1242327E-04 Eh gradient norm : 0.0053004 Eh/α predicted -0.2634375E-04 ( 112.05%) displ. norm : 0.1811002 α lambda -0.1108618E-03 maximum displ.: 0.0839416 α in ANC's #5, #20, #3, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -145.8915936 -0.145892E+03 0.424E-02 0.13 0.0 T 2 -145.8914080 0.185677E-03 0.667E-02 0.17 1.0 T 3 -145.8916076 -0.199628E-03 0.344E-02 0.13 1.0 T 4 -145.8915966 0.109482E-04 0.252E-02 0.13 1.0 T 5 -145.8916205 -0.238842E-04 0.968E-03 0.14 1.0 T 6 -145.8916245 -0.394748E-05 0.304E-03 0.14 3.3 T 7 -145.8916246 -0.765959E-07 0.130E-03 0.14 7.8 T 8 -145.8916246 -0.766985E-08 0.119E-03 0.14 8.5 T 9 -145.8916246 0.269864E-09 0.409E-04 0.14 24.8 T 10 -145.8916246 -0.107798E-07 0.275E-04 0.14 36.9 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.047 sec * total energy : -143.7809686 Eh change 0.1504122E-04 Eh gradient norm : 0.0077897 Eh/α predicted -0.5724952E-04 (-480.62%) displ. norm : 0.0794605 α lambda -0.1152037E-03 maximum displ.: 0.0310215 α in ANC's #5, #20, #8, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -145.8916731 -0.145892E+03 0.243E-02 0.15 0.0 T 2 -145.8915022 0.170920E-03 0.572E-02 0.12 1.0 T 3 -145.8916845 -0.182333E-03 0.183E-02 0.14 1.0 T 4 -145.8916872 -0.274154E-05 0.118E-02 0.14 1.0 T 5 -145.8916883 -0.108189E-05 0.501E-03 0.14 2.0 T 6 -145.8916890 -0.645326E-06 0.222E-03 0.14 4.6 T 7 -145.8916892 -0.226515E-06 0.724E-04 0.14 14.0 T 8 -145.8916892 -0.434773E-08 0.589E-04 0.14 17.2 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.047 sec * total energy : -143.7810399 Eh change -0.7125814E-04 Eh gradient norm : 0.0032286 Eh/α predicted -0.5796605E-04 ( -18.65%) displ. norm : 0.0568979 α lambda -0.3464751E-04 maximum displ.: 0.0240592 α in ANC's #5, #20, #3, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -145.8914420 -0.145891E+03 0.106E-02 0.14 0.0 T 2 -145.8914154 0.265891E-04 0.223E-02 0.13 1.0 T 3 -145.8914442 -0.287236E-04 0.772E-03 0.14 1.3 T 4 -145.8914434 0.750963E-06 0.666E-03 0.14 1.5 T 5 -145.8914447 -0.128576E-05 0.181E-03 0.14 5.6 T 6 -145.8914448 -0.105701E-06 0.676E-04 0.14 15.0 T 7 -145.8914448 -0.127906E-07 0.229E-04 0.14 44.3 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.047 sec * total energy : -143.7810697 Eh change -0.2976460E-04 Eh gradient norm : 0.0015917 Eh/α predicted -0.1738078E-04 ( -41.61%) displ. norm : 0.4813629 α lambda -0.1206004E-03 maximum displ.: 0.2114658 α in ANC's #5, #20, #3, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -145.8888136 -0.145889E+03 0.726E-02 0.15 0.0 T 2 -145.8884483 0.365364E-03 0.997E-02 0.11 1.0 T 3 -145.8887324 -0.284079E-03 0.648E-02 0.16 1.0 T 4 -145.8888313 -0.989272E-04 0.550E-02 0.15 1.0 T 5 -145.8888488 -0.174704E-04 0.880E-03 0.14 1.2 T 6 -145.8888510 -0.225240E-05 0.431E-03 0.14 2.4 T 7 -145.8888520 -0.961488E-06 0.130E-03 0.14 7.8 T 8 -145.8888519 0.708011E-07 0.129E-03 0.14 7.8 T 9 -145.8888520 -0.996419E-07 0.437E-04 0.14 23.2 T 10 -145.8888520 -0.941878E-08 0.141E-04 0.14 72.1 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.047 sec * total energy : -143.7811786 Eh change -0.1089195E-03 Eh gradient norm : 0.0073105 Eh/α predicted -0.6651228E-04 ( -38.93%) displ. norm : 0.2393757 α lambda -0.8741664E-04 maximum displ.: 0.1091410 α in ANC's #5, #20, #3, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -145.8881975 -0.145888E+03 0.337E-02 0.14 0.0 T 2 -145.8881888 0.872568E-05 0.308E-02 0.14 1.0 T 3 -145.8881837 0.510555E-05 0.281E-02 0.15 1.0 T 4 -145.8881794 0.430431E-05 0.301E-02 0.14 1.0 T 5 -145.8881993 -0.199469E-04 0.396E-03 0.14 2.6 T 6 -145.8881999 -0.571828E-06 0.102E-03 0.14 10.0 T 7 -145.8881999 0.173249E-07 0.831E-04 0.14 12.2 T 8 -145.8881999 -0.134648E-07 0.485E-04 0.14 20.9 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.047 sec * total energy : -143.7812592 Eh change -0.8057455E-04 Eh gradient norm : 0.0082795 Eh/α predicted -0.4621724E-04 ( -42.64%) displ. norm : 0.6129030 α lambda -0.3558746E-03 maximum displ.: 0.2821164 α in ANC's #5, #20, #3, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -145.8871542 -0.145887E+03 0.879E-02 0.15 0.0 T 2 -145.8871381 0.161532E-04 0.792E-02 0.14 1.0 T 3 -145.8871409 -0.285290E-05 0.624E-02 0.15 1.0 T 4 -145.8871000 0.409237E-04 0.374E-02 0.13 1.0 T 5 -145.8871656 -0.656048E-04 0.129E-02 0.14 1.0 T 6 -145.8871673 -0.170195E-05 0.306E-03 0.14 3.3 T 7 -145.8871673 -0.400035E-07 0.195E-03 0.14 5.2 T 8 -145.8871674 -0.255952E-07 0.138E-03 0.14 7.4 T 9 -145.8871674 -0.320915E-07 0.580E-04 0.14 17.5 T 10 -145.8871674 -0.683744E-08 0.183E-04 0.14 55.4 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.047 sec * total energy : -143.7815595 Eh change -0.3003042E-03 Eh gradient norm : 0.0076875 Eh/α predicted -0.2447896E-03 ( -18.49%) displ. norm : 0.5285361 α lambda -0.4686948E-03 maximum displ.: 0.2406706 α in ANC's #5, #20, #3, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -145.8892881 -0.145889E+03 0.801E-02 0.15 0.0 T 2 -145.8892796 0.847478E-05 0.759E-02 0.14 1.0 T 3 -145.8892923 -0.126788E-04 0.540E-02 0.15 1.0 T 4 -145.8892916 0.722156E-06 0.187E-02 0.14 1.0 T 5 -145.8892966 -0.505960E-05 0.111E-02 0.15 1.0 T 6 -145.8893015 -0.486836E-05 0.538E-03 0.14 1.9 T 7 -145.8893020 -0.526946E-06 0.223E-03 0.14 4.6 T 8 -145.8893021 -0.770250E-07 0.146E-03 0.14 6.9 T 9 -145.8893021 -0.985960E-08 0.814E-04 0.14 12.5 T 10 -145.8893021 -0.152886E-07 0.150E-04 0.14 67.5 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.047 sec * total energy : -143.7819169 Eh change -0.3574170E-03 Eh gradient norm : 0.0051255 Eh/α predicted -0.2998219E-03 ( -16.11%) displ. norm : 0.8208227 α lambda -0.5309404E-03 maximum displ.: 0.3492575 α in ANC's #5, #20, #3, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -145.8826159 -0.145883E+03 0.124E-01 0.15 0.0 T 2 -145.8825935 0.224083E-04 0.117E-01 0.14 1.0 T 3 -145.8826168 -0.233818E-04 0.852E-02 0.14 1.0 T 4 -145.8826242 -0.739173E-05 0.446E-02 0.15 1.0 T 5 -145.8826391 -0.148940E-04 0.971E-03 0.14 1.0 T 6 -145.8826396 -0.479554E-06 0.627E-03 0.15 1.6 T 7 -145.8826409 -0.133358E-05 0.388E-03 0.14 2.6 T 8 -145.8826413 -0.353183E-06 0.164E-03 0.15 6.2 T 9 -145.8826414 -0.674009E-07 0.853E-04 0.15 11.9 T 10 -145.8826414 -0.131646E-07 0.196E-04 0.15 51.7 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.047 sec * total energy : -143.7822368 Eh change -0.3199082E-03 Eh gradient norm : 0.0134186 Eh/α predicted -0.4443428E-03 ( 38.90%) displ. norm : 0.3450257 α lambda -0.7981916E-03 maximum displ.: 0.1705018 α in ANC's #14, #9, #20, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -145.8905102 -0.145891E+03 0.634E-02 0.15 0.0 T 2 -145.8904801 0.301273E-04 0.673E-02 0.14 1.0 T 3 -145.8905051 -0.249793E-04 0.415E-02 0.16 1.0 T 4 -145.8904456 0.594595E-04 0.547E-02 0.14 1.0 T 5 -145.8905287 -0.830574E-04 0.120E-02 0.15 1.0 T 6 -145.8905331 -0.441661E-05 0.337E-03 0.15 3.0 T 7 -145.8905327 0.378612E-06 0.310E-03 0.15 3.3 T 8 -145.8905331 -0.383538E-06 0.135E-03 0.15 7.5 T 9 -145.8905332 -0.860560E-07 0.109E-03 0.15 9.3 T 10 -145.8905332 -0.700544E-08 0.167E-04 0.15 60.7 T 11 -145.8905332 -0.339071E-09 0.983E-05 0.15 103.3 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.047 sec * total energy : -143.7828044 Eh change -0.5676147E-03 Eh gradient norm : 0.0085615 Eh/α predicted -0.4466137E-03 ( -21.32%) displ. norm : 0.6303704 α lambda -0.7559856E-03 maximum displ.: 0.2585756 α in ANC's #14, #9, #20, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -145.8904714 -0.145890E+03 0.939E-02 0.15 0.0 T 2 -145.8904454 0.259394E-04 0.947E-02 0.14 1.0 T 3 -145.8904692 -0.237438E-04 0.629E-02 0.16 1.0 T 4 -145.8904292 0.399686E-04 0.501E-02 0.14 1.0 T 5 -145.8904914 -0.622062E-04 0.121E-02 0.15 1.0 T 6 -145.8904945 -0.308055E-05 0.355E-03 0.15 2.9 T 7 -145.8904943 0.187442E-06 0.305E-03 0.15 3.3 T 8 -145.8904945 -0.194664E-06 0.155E-03 0.15 6.6 T 9 -145.8904946 -0.566194E-07 0.890E-04 0.15 11.4 T 10 -145.8904946 -0.587625E-08 0.159E-04 0.15 63.8 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.047 sec * total energy : -143.7834482 Eh change -0.6437696E-03 Eh gradient norm : 0.0075094 Eh/α predicted -0.5282000E-03 ( -17.95%) displ. norm : 0.6697085 α lambda -0.9167736E-03 maximum displ.: 0.2873788 α in ANC's #14, #9, #3, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -145.8917869 -0.145892E+03 0.104E-01 0.15 0.0 T 2 -145.8916938 0.931166E-04 0.127E-01 0.14 1.0 T 3 -145.8917940 -0.100136E-03 0.666E-02 0.16 1.0 T 4 -145.8917569 0.370829E-04 0.723E-02 0.14 1.0 T 5 -145.8918208 -0.639529E-04 0.166E-02 0.15 1.0 T 6 -145.8918263 -0.551273E-05 0.456E-03 0.15 2.2 T 7 -145.8918266 -0.238782E-06 0.270E-03 0.15 3.8 T 8 -145.8918267 -0.155055E-06 0.143E-03 0.15 7.1 T 9 -145.8918267 0.114329E-07 0.113E-03 0.15 9.0 T 10 -145.8918268 -0.461202E-07 0.293E-04 0.15 34.7 T 11 -145.8918268 0.123759E-08 0.231E-04 0.15 44.0 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.047 sec * total energy : -143.7841910 Eh change -0.7428176E-03 Eh gradient norm : 0.0081320 Eh/α predicted -0.6639915E-03 ( -10.61%) displ. norm : 0.8042306 α lambda -0.9457919E-03 maximum displ.: 0.3160954 α in ANC's #14, #9, #20, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -145.8848697 -0.145885E+03 0.135E-01 0.16 0.0 T 2 -145.8847468 0.122895E-03 0.176E-01 0.15 1.0 T 3 -145.8849007 -0.153893E-03 0.736E-02 0.16 1.0 T 4 -145.8848123 0.883670E-04 0.821E-02 0.14 1.0 T 5 -145.8849194 -0.107067E-03 0.193E-02 0.16 1.0 T 6 -145.8849264 -0.695851E-05 0.576E-03 0.15 1.8 T 7 -145.8849266 -0.280891E-06 0.326E-03 0.16 3.1 T 8 -145.8849268 -0.164635E-06 0.141E-03 0.15 7.2 T 9 -145.8849268 -0.428088E-08 0.117E-03 0.15 8.7 T 10 -145.8849268 -0.374325E-07 0.342E-04 0.15 29.7 T 11 -145.8849268 0.126855E-08 0.297E-04 0.15 34.2 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.047 sec * total energy : -143.7848400 Eh change -0.6489602E-03 Eh gradient norm : 0.0144072 Eh/α predicted -0.7787729E-03 ( 20.00%) displ. norm : 0.6302828 α lambda -0.1735504E-02 maximum displ.: 0.2406422 α in ANC's #9, #7, #2, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -145.8961719 -0.145896E+03 0.120E-01 0.17 0.0 T 2 -145.8956942 0.477690E-03 0.182E-01 0.13 1.0 T 3 -145.8962173 -0.523094E-03 0.800E-02 0.17 1.0 T 4 -145.8962714 -0.541334E-04 0.685E-02 0.15 1.0 T 5 -145.8962877 -0.163009E-04 0.233E-02 0.16 1.0 T 6 -145.8962974 -0.967892E-05 0.525E-03 0.16 1.9 T 7 -145.8962984 -0.101741E-05 0.301E-03 0.16 3.4 T 8 -145.8962985 -0.300192E-07 0.190E-03 0.16 5.3 T 9 -145.8962985 -0.244295E-07 0.124E-03 0.16 8.2 T 10 -145.8962985 -0.523584E-07 0.452E-04 0.16 22.5 T 11 -145.8962985 0.157749E-08 0.384E-04 0.16 26.4 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.047 sec * total energy : -143.7855495 Eh change -0.7095555E-03 Eh gradient norm : 0.0186973 Eh/α predicted -0.1212486E-02 ( 70.88%) displ. norm : 0.5356040 α lambda -0.1447053E-02 maximum displ.: 0.2356030 α in ANC's #9, #14, #7, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -145.8920925 -0.145892E+03 0.102E-01 0.18 0.0 T 2 -145.8919139 0.178614E-03 0.148E-01 0.15 1.0 T 3 -145.8921255 -0.211576E-03 0.558E-02 0.17 1.0 T 4 -145.8921024 0.230695E-04 0.734E-02 0.16 1.0 T 5 -145.8921494 -0.469977E-04 0.136E-02 0.16 1.0 T 6 -145.8921552 -0.581217E-05 0.494E-03 0.16 2.1 T 7 -145.8921553 -0.765756E-07 0.249E-03 0.16 4.1 T 8 -145.8921554 -0.959450E-07 0.125E-03 0.16 8.1 T 9 -145.8921554 -0.164948E-07 0.122E-03 0.16 8.4 T 10 -145.8921554 -0.119992E-07 0.286E-04 0.16 35.5 T 11 -145.8921554 -0.154955E-09 0.242E-04 0.16 42.0 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.047 sec * total energy : -143.7865305 Eh change -0.9810033E-03 Eh gradient norm : 0.0112732 Eh/α predicted -0.9310924E-03 ( -5.09%) displ. norm : 0.6993402 α lambda -0.1064807E-02 maximum displ.: 0.3165034 α in ANC's #9, #14, #7, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -145.8826727 -0.145883E+03 0.132E-01 0.19 0.0 T 2 -145.8825005 0.172142E-03 0.189E-01 0.16 1.0 T 3 -145.8827332 -0.232631E-03 0.637E-02 0.18 1.0 T 4 -145.8826742 0.589820E-04 0.836E-02 0.17 1.0 T 5 -145.8827483 -0.741495E-04 0.163E-02 0.17 1.0 T 6 -145.8827566 -0.826317E-05 0.527E-03 0.17 1.9 T 7 -145.8827567 -0.505464E-07 0.301E-03 0.17 3.4 T 8 -145.8827568 -0.120512E-06 0.143E-03 0.17 7.1 T 9 -145.8827568 -0.257171E-07 0.140E-03 0.17 7.3 T 10 -145.8827568 -0.109675E-07 0.297E-04 0.17 34.2 T 11 -145.8827568 -0.648697E-09 0.232E-04 0.17 43.8 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.047 sec * total energy : -143.7872026 Eh change -0.6720474E-03 Eh gradient norm : 0.0149382 Eh/α predicted -0.7927958E-03 ( 17.97%) displ. norm : 0.4537521 α lambda -0.1521491E-02 maximum displ.: 0.1846561 α in ANC's #9, #6, #7, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -145.8915418 -0.145892E+03 0.116E-01 0.21 0.0 T 2 -145.8915085 0.333053E-04 0.167E-01 0.17 1.0 T 3 -145.8916347 -0.126191E-03 0.504E-02 0.19 1.0 T 4 -145.8916179 0.168362E-04 0.288E-02 0.19 1.0 T 5 -145.8916406 -0.227742E-04 0.219E-02 0.19 1.0 T 6 -145.8916431 -0.250530E-05 0.576E-03 0.19 1.8 T 7 -145.8916433 -0.219970E-06 0.356E-03 0.19 2.9 T 8 -145.8916434 -0.327911E-07 0.230E-03 0.19 4.4 T 9 -145.8916435 -0.999972E-07 0.135E-03 0.19 7.5 T 10 -145.8916435 -0.234244E-07 0.284E-04 0.19 35.8 T 11 -145.8916435 -0.853589E-09 0.182E-04 0.19 55.8 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.047 sec * total energy : -143.7874549 Eh change -0.2523793E-03 Eh gradient norm : 0.0280095 Eh/α predicted -0.9173792E-03 ( 263.49%) displ. norm : 0.4118026 α lambda -0.1695247E-02 maximum displ.: 0.1612526 α in ANC's #9, #7, #4, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -145.8907258 -0.145891E+03 0.827E-02 0.20 0.0 T 2 -145.8905067 0.219152E-03 0.144E-01 0.17 1.0 T 3 -145.8908002 -0.293498E-03 0.421E-02 0.19 1.0 T 4 -145.8907873 0.128401E-04 0.432E-02 0.20 1.0 T 5 -145.8908008 -0.134463E-04 0.149E-02 0.19 1.0 T 6 -145.8908049 -0.417559E-05 0.719E-03 0.19 1.4 T 7 -145.8908055 -0.551511E-06 0.168E-03 0.19 6.0 T 8 -145.8908055 -0.190916E-07 0.125E-03 0.19 8.1 T 9 -145.8908055 -0.873243E-08 0.105E-03 0.19 9.6 T 10 -145.8908055 -0.920065E-08 0.337E-04 0.19 30.1 T 11 -145.8908055 -0.259763E-08 0.165E-04 0.19 61.4 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.047 sec * total energy : -143.7885922 Eh change -0.1137281E-02 Eh gradient norm : 0.0111957 Eh/α predicted -0.9913675E-03 ( -12.83%) displ. norm : 0.6093682 α lambda -0.9981091E-03 maximum displ.: 0.2639737 α in ANC's #9, #7, #4, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -145.8887882 -0.145889E+03 0.105E-01 0.21 0.0 T 2 -145.8886779 0.110284E-03 0.155E-01 0.19 1.0 T 3 -145.8888408 -0.162837E-03 0.489E-02 0.20 1.0 T 4 -145.8888276 0.131652E-04 0.562E-02 0.20 1.0 T 5 -145.8888464 -0.188237E-04 0.105E-02 0.20 1.0 T 6 -145.8888495 -0.308161E-05 0.552E-03 0.20 1.8 T 7 -145.8888498 -0.300659E-06 0.195E-03 0.20 5.2 T 8 -145.8888498 -0.582060E-08 0.124E-03 0.20 8.2 T 9 -145.8888498 -0.207082E-07 0.975E-04 0.20 10.4 T 10 -145.8888499 -0.310317E-08 0.296E-04 0.20 34.4 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.047 sec * total energy : -143.7893133 Eh change -0.7210891E-03 Eh gradient norm : 0.0110248 Eh/α predicted -0.6843730E-03 ( -5.09%) displ. norm : 0.5576578 α lambda -0.8865367E-03 maximum displ.: 0.2299977 α in ANC's #9, #4, #7, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -145.8933984 -0.145893E+03 0.873E-02 0.22 0.0 T 2 -145.8933442 0.541657E-04 0.107E-01 0.20 1.0 T 3 -145.8934270 -0.827905E-04 0.490E-02 0.21 1.0 T 4 -145.8934246 0.243429E-05 0.493E-02 0.21 1.0 T 5 -145.8934370 -0.123752E-04 0.842E-03 0.21 1.2 T 6 -145.8934385 -0.158060E-05 0.490E-03 0.21 2.1 T 7 -145.8934388 -0.273506E-06 0.193E-03 0.21 5.3 T 8 -145.8934388 -0.311834E-08 0.913E-04 0.21 11.1 T 9 -145.8934388 -0.164360E-07 0.707E-04 0.21 14.4 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.047 sec * total energy : -143.7899874 Eh change -0.6740596E-03 Eh gradient norm : 0.0107782 Eh/α predicted -0.5811180E-03 ( -13.79%) displ. norm : 0.6170248 α lambda -0.8492389E-03 maximum displ.: 0.2629120 α in ANC's #9, #4, #7, ... ........................................................................ .............................. CYCLE 89 .............................. ........................................................................ 1 -145.8947723 -0.145895E+03 0.102E-01 0.22 0.0 T 2 -145.8947468 0.254292E-04 0.122E-01 0.21 1.0 T 3 -145.8947995 -0.527104E-04 0.506E-02 0.21 1.0 T 4 -145.8947904 0.913673E-05 0.361E-02 0.22 1.0 T 5 -145.8948048 -0.143853E-04 0.585E-03 0.21 1.7 T 6 -145.8948058 -0.991869E-06 0.265E-03 0.21 3.8 T 7 -145.8948058 -0.625726E-07 0.353E-03 0.21 2.9 T 8 -145.8948059 -0.951669E-07 0.769E-04 0.21 13.2 T 9 -145.8948060 -0.941895E-08 0.516E-04 0.21 19.7 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.047 sec * total energy : -143.7906448 Eh change -0.6574638E-03 Eh gradient norm : 0.0074725 Eh/α predicted -0.5862837E-03 ( -10.83%) displ. norm : 0.5907055 α lambda -0.6458020E-03 maximum displ.: 0.2378300 α in ANC's #9, #4, #7, ... ........................................................................ .............................. CYCLE 90 .............................. ........................................................................ 1 -145.8968923 -0.145897E+03 0.929E-02 0.21 0.0 T 2 -145.8968700 0.222376E-04 0.979E-02 0.22 1.0 T 3 -145.8969115 -0.414990E-04 0.541E-02 0.21 1.0 T 4 -145.8969079 0.356586E-05 0.395E-02 0.21 1.0 T 5 -145.8969207 -0.127750E-04 0.592E-03 0.21 1.7 T 6 -145.8969215 -0.814801E-06 0.308E-03 0.21 3.3 T 7 -145.8969216 -0.724277E-07 0.288E-03 0.21 3.5 T 8 -145.8969217 -0.404686E-07 0.801E-04 0.21 12.7 T 9 -145.8969217 -0.128063E-07 0.537E-04 0.21 18.9 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.047 sec * total energy : -143.7911084 Eh change -0.4635656E-03 Eh gradient norm : 0.0067581 Eh/α predicted -0.4355777E-03 ( -6.04%) displ. norm : 0.5114918 α lambda -0.4699195E-03 maximum displ.: 0.1879664 α in ANC's #9, #4, #7, ... ........................................................................ .............................. CYCLE 91 .............................. ........................................................................ 1 -145.9006832 -0.145901E+03 0.755E-02 0.20 0.0 T 2 -145.9006668 0.164198E-04 0.829E-02 0.21 1.0 T 3 -145.9007042 -0.373907E-04 0.473E-02 0.21 1.0 T 4 -145.9006963 0.793133E-05 0.334E-02 0.20 1.0 T 5 -145.9007100 -0.137167E-04 0.103E-02 0.21 1.0 T 6 -145.9007119 -0.189731E-05 0.326E-03 0.21 3.1 T 7 -145.9007121 -0.185526E-06 0.187E-03 0.21 5.4 T 8 -145.9007121 -0.417069E-08 0.112E-03 0.21 9.1 T 9 -145.9007121 -0.147365E-07 0.310E-04 0.21 32.8 T 10 -145.9007121 -0.195308E-08 0.160E-04 0.21 63.5 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.047 sec * total energy : -143.7913706 Eh change -0.2622404E-03 Eh gradient norm : 0.0092516 Eh/α predicted -0.2964363E-03 ( 13.04%) displ. norm : 0.6035272 α lambda -0.4846876E-03 maximum displ.: 0.2575043 α in ANC's #9, #4, #14, ... ........................................................................ .............................. CYCLE 92 .............................. ........................................................................ 1 -145.8886365 -0.145889E+03 0.998E-02 0.21 0.0 T 2 -145.8886147 0.217202E-04 0.109E-01 0.21 1.0 T 3 -145.8886552 -0.405038E-04 0.562E-02 0.21 1.0 T 4 -145.8886504 0.485508E-05 0.414E-02 0.21 1.0 T 5 -145.8886631 -0.126705E-04 0.476E-03 0.21 2.1 T 6 -145.8886637 -0.614689E-06 0.305E-03 0.21 3.3 T 7 -145.8886638 -0.146854E-06 0.274E-03 0.21 3.7 T 8 -145.8886639 -0.272309E-07 0.790E-04 0.21 12.8 T 9 -145.8886639 -0.113857E-07 0.504E-04 0.21 20.1 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.047 sec * total energy : -143.7913485 Eh change 0.2217003E-04 Eh gradient norm : 0.0125722 Eh/α predicted -0.3306212E-03 (*******%) displ. norm : 0.2100764 α lambda -0.7053861E-03 maximum displ.: 0.0880963 α in ANC's #8, #12, #9, ... * RMSD in coord.: 0.9771334 α energy gain -0.1043339E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9539556671092329E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010051 0.010146 0.010193 0.010274 0.010381 0.010498 0.010583 0.010782 0.010944 0.011219 0.011520 Highest eigenvalues 2.158611 2.159855 2.239820 2.247495 2.247658 2.440621 ........................................................................ .............................. CYCLE 93 .............................. ........................................................................ 1 -145.9018366 -0.145902E+03 0.503E-02 0.19 0.0 T 2 -145.9018118 0.248143E-04 0.510E-02 0.21 1.0 T 3 -145.9018465 -0.347402E-04 0.340E-02 0.20 1.0 T 4 -145.9018565 -0.996332E-05 0.284E-02 0.20 1.0 T 5 -145.9018596 -0.313673E-05 0.668E-03 0.20 1.5 T 6 -145.9018603 -0.708510E-06 0.371E-03 0.20 2.7 T 7 -145.9018604 -0.119084E-06 0.120E-03 0.20 8.5 T 8 -145.9018604 -0.366154E-08 0.742E-04 0.20 13.7 T 9 -145.9018604 0.477371E-08 0.706E-04 0.20 14.4 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.047 sec * total energy : -143.7915112 Eh change -0.1627548E-03 Eh gradient norm : 0.0122033 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0825978 α lambda -0.3509349E-03 maximum displ.: 0.0274056 α in ANC's #43, #8, #34, ... ........................................................................ .............................. CYCLE 94 .............................. ........................................................................ 1 -145.9004100 -0.145900E+03 0.296E-02 0.20 0.0 T 2 -145.9003904 0.196469E-04 0.385E-02 0.19 1.0 T 3 -145.9004175 -0.271048E-04 0.200E-02 0.20 1.0 T 4 -145.9004037 0.138307E-04 0.161E-02 0.21 1.0 T 5 -145.9004193 -0.156620E-04 0.347E-03 0.20 2.9 T 6 -145.9004196 -0.296398E-06 0.197E-03 0.20 5.2 T 7 -145.9004196 -0.164108E-07 0.902E-04 0.20 11.3 T 8 -145.9004196 -0.252061E-08 0.531E-04 0.20 19.1 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.047 sec * total energy : -143.7917381 Eh change -0.2268751E-03 Eh gradient norm : 0.0047337 Eh/α predicted -0.1766650E-03 ( -22.13%) displ. norm : 0.1677023 α lambda -0.3405190E-03 maximum displ.: 0.0725865 α in ANC's #37, #43, #8, ... ........................................................................ .............................. CYCLE 95 .............................. ........................................................................ 1 -145.8980061 -0.145898E+03 0.671E-02 0.21 0.0 T 2 -145.8979764 0.297192E-04 0.726E-02 0.20 1.0 T 3 -145.8980155 -0.390810E-04 0.503E-02 0.21 1.0 T 4 -145.8980179 -0.240152E-05 0.287E-02 0.21 1.0 T 5 -145.8980309 -0.130337E-04 0.708E-03 0.21 1.4 T 6 -145.8980315 -0.623173E-06 0.306E-03 0.21 3.3 T 7 -145.8980317 -0.142884E-06 0.161E-03 0.21 6.3 T 8 -145.8980317 -0.324121E-07 0.670E-04 0.21 15.2 T 9 -145.8980317 -0.137561E-07 0.478E-04 0.21 21.2 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.047 sec * total energy : -143.7915295 Eh change 0.2085511E-03 Eh gradient norm : 0.0149547 Eh/α predicted -0.1750557E-03 (-183.94%) displ. norm : 0.0825681 α lambda -0.7178681E-03 maximum displ.: 0.0506327 α in ANC's #37, #35, #34, ... ........................................................................ .............................. CYCLE 96 .............................. ........................................................................ 1 -145.8989145 -0.145899E+03 0.526E-02 0.20 0.0 T 2 -145.8989133 0.124013E-05 0.466E-02 0.21 1.0 T 3 -145.8989169 -0.366728E-05 0.448E-02 0.20 1.0 T 4 -145.8989249 -0.791960E-05 0.150E-02 0.20 1.0 T 5 -145.8989277 -0.283038E-05 0.499E-03 0.20 2.0 T 6 -145.8989280 -0.282082E-06 0.134E-03 0.20 7.6 T 7 -145.8989280 -0.195510E-08 0.112E-03 0.20 9.1 T 8 -145.8989280 -0.105160E-07 0.642E-04 0.20 15.8 T 9 -145.8989280 -0.599542E-08 0.290E-04 0.20 35.0 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.047 sec * total energy : -143.7919081 Eh change -0.3785937E-03 Eh gradient norm : 0.0064787 Eh/α predicted -0.3613870E-03 ( -4.54%) displ. norm : 0.0604096 α lambda -0.9029476E-04 maximum displ.: 0.0212511 α in ANC's #8, #1, #35, ... ........................................................................ .............................. CYCLE 97 .............................. ........................................................................ 1 -145.8995341 -0.145900E+03 0.159E-02 0.20 0.0 T 2 -145.8995322 0.183628E-05 0.265E-02 0.21 1.0 T 3 -145.8995359 -0.362689E-05 0.683E-03 0.20 1.5 T 4 -145.8995355 0.355091E-06 0.732E-03 0.20 1.4 T 5 -145.8995359 -0.359455E-06 0.274E-03 0.20 3.7 T 6 -145.8995360 -0.147848E-06 0.726E-04 0.20 14.0 T 7 -145.8995360 -0.902790E-08 0.571E-04 0.20 17.8 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.047 sec * total energy : -143.7919821 Eh change -0.7392765E-04 Eh gradient norm : 0.0030271 Eh/α predicted -0.4532707E-04 ( -38.69%) displ. norm : 0.3028778 α lambda -0.2449990E-03 maximum displ.: 0.1077328 α in ANC's #8, #1, #34, ... ........................................................................ .............................. CYCLE 98 .............................. ........................................................................ 1 -145.8997220 -0.145900E+03 0.495E-02 0.21 0.0 T 2 -145.8997223 -0.318382E-06 0.399E-02 0.21 1.0 T 3 -145.8997213 0.991231E-06 0.437E-02 0.21 1.0 T 4 -145.8997243 -0.303024E-05 0.113E-02 0.21 1.0 T 5 -145.8997262 -0.187386E-05 0.455E-03 0.21 2.2 T 6 -145.8997264 -0.232934E-06 0.140E-03 0.21 7.2 T 7 -145.8997264 -0.218423E-07 0.141E-03 0.21 7.2 T 8 -145.8997265 -0.100308E-07 0.402E-04 0.21 25.3 T 9 -145.8997265 -0.225381E-08 0.144E-04 0.21 70.4 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.047 sec * total energy : -143.7921604 Eh change -0.1783519E-03 Eh gradient norm : 0.0031562 Eh/α predicted -0.1337512E-03 ( -25.01%) displ. norm : 0.3200333 α lambda -0.1514369E-03 maximum displ.: 0.1138582 α in ANC's #8, #1, #13, ... ........................................................................ .............................. CYCLE 99 .............................. ........................................................................ 1 -145.8989717 -0.145899E+03 0.516E-02 0.21 0.0 T 2 -145.8989711 0.556035E-06 0.325E-02 0.21 1.0 T 3 -145.8989307 0.404390E-04 0.568E-02 0.21 1.0 T 4 -145.8989731 -0.424476E-04 0.106E-02 0.21 1.0 T 5 -145.8989747 -0.156050E-05 0.210E-03 0.21 4.8 T 6 -145.8989747 -0.547330E-07 0.145E-03 0.21 7.0 T 7 -145.8989748 -0.227735E-07 0.105E-03 0.21 9.7 T 8 -145.8989748 -0.159735E-07 0.314E-04 0.21 32.4 T 9 -145.8989748 -0.193941E-08 0.149E-04 0.21 68.2 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.047 sec * total energy : -143.7922619 Eh change -0.1014938E-03 Eh gradient norm : 0.0034914 Eh/α predicted -0.8347604E-04 ( -17.75%) displ. norm : 0.2158888 α lambda -0.8425310E-04 maximum displ.: 0.0863966 α in ANC's #1, #13, #8, ... ........................................................................ .............................. CYCLE 100 .............................. ........................................................................ 1 -145.8996342 -0.145900E+03 0.374E-02 0.21 0.0 T 2 -145.8996339 0.354360E-06 0.264E-02 0.21 1.0 T 3 -145.8996268 0.712501E-05 0.386E-02 0.21 1.0 T 4 -145.8996353 -0.855965E-05 0.886E-03 0.21 1.1 T 5 -145.8996363 -0.930246E-06 0.176E-03 0.21 5.8 T 6 -145.8996363 -0.542538E-07 0.106E-03 0.21 9.6 T 7 -145.8996363 -0.771109E-08 0.954E-04 0.21 10.6 T 8 -145.8996363 -0.650954E-08 0.245E-04 0.21 41.4 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.047 sec * total energy : -143.7923290 Eh change -0.6707534E-04 Eh gradient norm : 0.0026682 Eh/α predicted -0.4409356E-04 ( -34.26%) displ. norm : 0.3083599 α lambda -0.1251420E-03 maximum displ.: 0.1315155 α in ANC's #1, #6, #13, ... ........................................................................ .............................. CYCLE 101 .............................. ........................................................................ 1 -145.9004372 -0.145900E+03 0.524E-02 0.21 0.0 T 2 -145.9004385 -0.124465E-05 0.332E-02 0.21 1.0 T 3 -145.9004292 0.925641E-05 0.458E-02 0.21 1.0 T 4 -145.9004394 -0.102077E-04 0.106E-02 0.21 1.0 T 5 -145.9004405 -0.106786E-05 0.200E-03 0.21 5.1 T 6 -145.9004405 -0.380766E-07 0.113E-03 0.21 9.0 T 7 -145.9004405 -0.119529E-07 0.110E-03 0.21 9.2 T 8 -145.9004406 -0.188033E-07 0.403E-04 0.21 25.2 T 9 -145.9004406 -0.118570E-08 0.128E-04 0.21 79.0 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.047 sec * total energy : -143.7924325 Eh change -0.1035184E-03 Eh gradient norm : 0.0022603 Eh/α predicted -0.6852524E-04 ( -33.80%) displ. norm : 0.4095382 α lambda -0.1574737E-03 maximum displ.: 0.1817883 α in ANC's #1, #6, #13, ... ........................................................................ .............................. CYCLE 102 .............................. ........................................................................ 1 -145.9005944 -0.145901E+03 0.671E-02 0.20 0.0 T 2 -145.9005949 -0.517990E-06 0.438E-02 0.21 1.0 T 3 -145.9005737 0.211522E-04 0.571E-02 0.20 1.0 T 4 -145.9005980 -0.242808E-04 0.145E-02 0.21 1.0 T 5 -145.9006002 -0.216185E-05 0.278E-03 0.21 3.7 T 6 -145.9006003 -0.670695E-07 0.174E-03 0.21 5.8 T 7 -145.9006003 -0.540105E-07 0.152E-03 0.21 6.7 T 8 -145.9006003 -0.589637E-08 0.537E-04 0.21 18.9 T 9 -145.9006003 -0.594829E-08 0.214E-04 0.21 47.5 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.047 sec * total energy : -143.7925642 Eh change -0.1317107E-03 Eh gradient norm : 0.0033051 Eh/α predicted -0.9195259E-04 ( -30.19%) displ. norm : 0.4547371 α lambda -0.1619891E-03 maximum displ.: 0.2105298 α in ANC's #1, #6, #10, ... ........................................................................ .............................. CYCLE 103 .............................. ........................................................................ 1 -145.9001324 -0.145900E+03 0.701E-02 0.20 0.0 T 2 -145.9001312 0.121495E-05 0.471E-02 0.21 1.0 T 3 -145.9001060 0.251341E-04 0.597E-02 0.20 1.0 T 4 -145.9001360 -0.299670E-04 0.187E-02 0.21 1.0 T 5 -145.9001388 -0.281325E-05 0.269E-03 0.20 3.8 T 6 -145.9001389 -0.831973E-07 0.187E-03 0.20 5.4 T 7 -145.9001390 -0.589943E-07 0.144E-03 0.20 7.1 T 8 -145.9001390 -0.507683E-08 0.603E-04 0.20 16.8 T 9 -145.9001390 -0.611385E-08 0.239E-04 0.20 42.5 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.047 sec * total energy : -143.7926968 Eh change -0.1326161E-03 Eh gradient norm : 0.0037112 Eh/α predicted -0.9774700E-04 ( -26.29%) displ. norm : 0.4308232 α lambda -0.1429889E-03 maximum displ.: 0.2116065 α in ANC's #1, #6, #10, ... ........................................................................ .............................. CYCLE 104 .............................. ........................................................................ 1 -145.9002662 -0.145900E+03 0.618E-02 0.20 0.0 T 2 -145.9002640 0.216385E-05 0.445E-02 0.21 1.0 T 3 -145.9002534 0.106589E-04 0.509E-02 0.20 1.0 T 4 -145.9002692 -0.157919E-04 0.172E-02 0.21 1.0 T 5 -145.9002713 -0.210940E-05 0.208E-03 0.20 4.9 T 6 -145.9002713 -0.614963E-07 0.169E-03 0.20 6.0 T 7 -145.9002714 -0.368588E-07 0.115E-03 0.20 8.8 T 8 -145.9002714 -0.457277E-08 0.510E-04 0.20 19.9 T 9 -145.9002714 -0.517198E-08 0.220E-04 0.20 46.2 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.047 sec * total energy : -143.7928102 Eh change -0.1133613E-03 Eh gradient norm : 0.0031682 Eh/α predicted -0.8476833E-04 ( -25.22%) displ. norm : 0.4040287 α lambda -0.1153181E-03 maximum displ.: 0.2112192 α in ANC's #1, #6, #10, ... ........................................................................ .............................. CYCLE 105 .............................. ........................................................................ 1 -145.8993023 -0.145899E+03 0.561E-02 0.21 0.0 T 2 -145.8993007 0.156890E-05 0.429E-02 0.21 1.0 T 3 -145.8992978 0.288640E-05 0.445E-02 0.21 1.0 T 4 -145.8993047 -0.690599E-05 0.133E-02 0.21 1.0 T 5 -145.8993060 -0.127211E-05 0.180E-03 0.21 5.6 T 6 -145.8993060 -0.340787E-07 0.133E-03 0.21 7.7 T 7 -145.8993061 -0.251297E-07 0.872E-04 0.21 11.6 T 8 -145.8993061 -0.356653E-08 0.350E-04 0.21 29.0 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.047 sec * total energy : -143.7929001 Eh change -0.8994972E-04 Eh gradient norm : 0.0032011 Eh/α predicted -0.6707629E-04 ( -25.43%) displ. norm : 0.3703234 α lambda -0.1423256E-03 maximum displ.: 0.2100139 α in ANC's #1, #6, #10, ... ........................................................................ .............................. CYCLE 106 .............................. ........................................................................ 1 -145.9027854 -0.145903E+03 0.524E-02 0.21 0.0 T 2 -145.9027828 0.266531E-05 0.468E-02 0.21 1.0 T 3 -145.9027870 -0.425459E-05 0.369E-02 0.21 1.0 T 4 -145.9027896 -0.260218E-05 0.199E-02 0.21 1.0 T 5 -145.9027923 -0.271469E-05 0.328E-03 0.21 3.1 T 6 -145.9027925 -0.151136E-06 0.203E-03 0.21 5.0 T 7 -145.9027926 -0.728725E-07 0.150E-03 0.21 6.8 T 8 -145.9027926 -0.601017E-08 0.486E-04 0.21 20.9 T 9 -145.9027926 -0.601577E-08 0.280E-04 0.21 36.3 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.047 sec * total energy : -143.7929679 Eh change -0.6779334E-04 Eh gradient norm : 0.0038613 Eh/α predicted -0.8093061E-04 ( 19.38%) displ. norm : 0.2820182 α lambda -0.1145479E-03 maximum displ.: 0.1628786 α in ANC's #1, #10, #6, ... ........................................................................ .............................. CYCLE 107 .............................. ........................................................................ 1 -145.9003979 -0.145900E+03 0.424E-02 0.21 0.0 T 2 -145.9003942 0.371497E-05 0.383E-02 0.21 1.0 T 3 -145.9003971 -0.284707E-05 0.305E-02 0.21 1.0 T 4 -145.9003996 -0.247311E-05 0.185E-02 0.21 1.0 T 5 -145.9004015 -0.190911E-05 0.223E-03 0.21 4.5 T 6 -145.9004015 -0.800479E-07 0.185E-03 0.21 5.5 T 7 -145.9004016 -0.441474E-07 0.694E-04 0.21 14.6 T 8 -145.9004016 -0.508902E-08 0.347E-04 0.21 29.2 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.047 sec * total energy : -143.7930569 Eh change -0.8896734E-04 Eh gradient norm : 0.0032301 Eh/α predicted -0.6183099E-04 ( -30.50%) displ. norm : 0.2231758 α lambda -0.9496051E-04 maximum displ.: 0.1466642 α in ANC's #1, #7, #10, ... ........................................................................ .............................. CYCLE 108 .............................. ........................................................................ 1 -145.8999440 -0.145900E+03 0.361E-02 0.21 0.0 T 2 -145.8999366 0.746501E-05 0.389E-02 0.21 1.0 T 3 -145.8999463 -0.977017E-05 0.228E-02 0.21 1.0 T 4 -145.8999470 -0.705259E-06 0.198E-02 0.21 1.0 T 5 -145.8999490 -0.190534E-05 0.283E-03 0.21 3.6 T 6 -145.8999491 -0.115587E-06 0.211E-03 0.21 4.8 T 7 -145.8999491 -0.715361E-07 0.686E-04 0.21 14.8 T 8 -145.8999491 -0.584254E-08 0.353E-04 0.21 28.8 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.047 sec * total energy : -143.7931341 Eh change -0.7716779E-04 Eh gradient norm : 0.0038378 Eh/α predicted -0.4984644E-04 ( -35.41%) displ. norm : 0.2326104 α lambda -0.1039223E-03 maximum displ.: 0.1633817 α in ANC's #1, #7, #5, ... ........................................................................ .............................. CYCLE 109 .............................. ........................................................................ 1 -145.9000153 -0.145900E+03 0.397E-02 0.22 0.0 T 2 -145.9000054 0.990280E-05 0.465E-02 0.21 1.0 T 3 -145.9000204 -0.150855E-04 0.226E-02 0.22 1.0 T 4 -145.9000202 0.208045E-06 0.215E-02 0.22 1.0 T 5 -145.9000227 -0.244085E-05 0.313E-03 0.22 3.2 T 6 -145.9000228 -0.127718E-06 0.232E-03 0.22 4.4 T 7 -145.9000229 -0.105099E-06 0.850E-04 0.22 11.9 T 8 -145.9000229 -0.331900E-08 0.427E-04 0.22 23.8 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.047 sec * total energy : -143.7932198 Eh change -0.8576359E-04 Eh gradient norm : 0.0033778 Eh/α predicted -0.5477565E-04 ( -36.13%) displ. norm : 0.2572887 α lambda -0.1001485E-03 maximum displ.: 0.1862253 α in ANC's #1, #7, #5, ... ........................................................................ .............................. CYCLE 110 .............................. ........................................................................ 1 -145.9007639 -0.145901E+03 0.431E-02 0.22 0.0 T 2 -145.9007542 0.976994E-05 0.527E-02 0.22 1.0 T 3 -145.9007710 -0.168375E-04 0.225E-02 0.22 1.0 T 4 -145.9007699 0.106005E-05 0.220E-02 0.22 1.0 T 5 -145.9007729 -0.296509E-05 0.330E-03 0.22 3.1 T 6 -145.9007731 -0.157389E-06 0.214E-03 0.22 4.7 T 7 -145.9007732 -0.979896E-07 0.116E-03 0.22 8.7 T 8 -145.9007732 -0.272377E-08 0.479E-04 0.22 21.2 T 9 -145.9007732 -0.526580E-08 0.251E-04 0.22 40.4 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.047 sec * total energy : -143.7933035 Eh change -0.8365411E-04 Eh gradient norm : 0.0026042 Eh/α predicted -0.5339194E-04 ( -36.18%) displ. norm : 0.2746379 α lambda -0.9262622E-04 maximum displ.: 0.1987064 α in ANC's #1, #7, #5, ... ........................................................................ .............................. CYCLE 111 .............................. ........................................................................ 1 -145.9008205 -0.145901E+03 0.443E-02 0.22 0.0 T 2 -145.9008124 0.809938E-05 0.530E-02 0.22 1.0 T 3 -145.9008271 -0.147151E-04 0.233E-02 0.22 1.0 T 4 -145.9008256 0.145561E-05 0.214E-02 0.22 1.0 T 5 -145.9008289 -0.326939E-05 0.309E-03 0.22 3.3 T 6 -145.9008291 -0.164447E-06 0.177E-03 0.22 5.8 T 7 -145.9008291 -0.645973E-07 0.147E-03 0.22 6.9 T 8 -145.9008292 -0.962177E-08 0.490E-04 0.22 20.7 T 9 -145.9008292 -0.566951E-08 0.229E-04 0.22 44.4 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.047 sec * total energy : -143.7933866 Eh change -0.8313474E-04 Eh gradient norm : 0.0027433 Eh/α predicted -0.4980762E-04 ( -40.09%) displ. norm : 0.2966395 α lambda -0.1021396E-03 maximum displ.: 0.2132622 α in ANC's #1, #7, #5, ... ........................................................................ .............................. CYCLE 112 .............................. ........................................................................ 1 -145.9015226 -0.145902E+03 0.458E-02 0.22 0.0 T 2 -145.9015162 0.641573E-05 0.530E-02 0.22 1.0 T 3 -145.9015290 -0.128455E-04 0.246E-02 0.22 1.0 T 4 -145.9015276 0.148295E-05 0.202E-02 0.22 1.0 T 5 -145.9015309 -0.336759E-05 0.311E-03 0.22 3.3 T 6 -145.9015311 -0.165461E-06 0.148E-03 0.22 6.9 T 7 -145.9015311 -0.291941E-07 0.179E-03 0.22 5.7 T 8 -145.9015312 -0.285287E-07 0.500E-04 0.22 20.3 T 9 -145.9015312 -0.515107E-08 0.229E-04 0.22 44.4 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.047 sec * total energy : -143.7934802 Eh change -0.9358891E-04 Eh gradient norm : 0.0025048 Eh/α predicted -0.5556493E-04 ( -40.63%) displ. norm : 0.3609486 α lambda -0.1212010E-03 maximum displ.: 0.2550870 α in ANC's #1, #7, #5, ... ........................................................................ .............................. CYCLE 113 .............................. ........................................................................ 1 -145.9011004 -0.145901E+03 0.543E-02 0.22 0.0 T 2 -145.9010942 0.617990E-05 0.567E-02 0.22 1.0 T 3 -145.9011064 -0.122276E-04 0.325E-02 0.22 1.0 T 4 -145.9011058 0.598231E-06 0.215E-02 0.22 1.0 T 5 -145.9011099 -0.402488E-05 0.322E-03 0.22 3.2 T 6 -145.9011100 -0.162474E-06 0.158E-03 0.22 6.4 T 7 -145.9011100 -0.267811E-07 0.209E-03 0.22 4.9 T 8 -145.9011101 -0.481930E-07 0.571E-04 0.22 17.8 T 9 -145.9011101 -0.483021E-08 0.253E-04 0.22 40.1 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.047 sec * total energy : -143.7935910 Eh change -0.1108240E-03 Eh gradient norm : 0.0025475 Eh/α predicted -0.6849767E-04 ( -38.19%) displ. norm : 0.3745361 α lambda -0.1224769E-03 maximum displ.: 0.2677060 α in ANC's #1, #7, #5, ... ........................................................................ .............................. CYCLE 114 .............................. ........................................................................ 1 -145.9015409 -0.145902E+03 0.517E-02 0.23 0.0 T 2 -145.9015369 0.407339E-05 0.507E-02 0.23 1.0 T 3 -145.9015449 -0.801133E-05 0.333E-02 0.23 1.0 T 4 -145.9015457 -0.874350E-06 0.185E-02 0.23 1.0 T 5 -145.9015487 -0.299463E-05 0.298E-03 0.23 3.4 T 6 -145.9015488 -0.102443E-06 0.148E-03 0.23 6.9 T 7 -145.9015489 -0.251082E-07 0.186E-03 0.23 5.5 T 8 -145.9015489 -0.409358E-07 0.490E-04 0.23 20.7 T 9 -145.9015489 -0.341581E-08 0.243E-04 0.23 41.8 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.047 sec * total energy : -143.7937037 Eh change -0.1126605E-03 Eh gradient norm : 0.0021809 Eh/α predicted -0.6983114E-04 ( -38.02%) displ. norm : 0.3881318 α lambda -0.1223317E-03 maximum displ.: 0.2786477 α in ANC's #1, #7, #5, ... ........................................................................ .............................. CYCLE 115 .............................. ........................................................................ 1 -145.9013644 -0.145901E+03 0.509E-02 0.23 0.0 T 2 -145.9013618 0.256010E-05 0.444E-02 0.23 1.0 T 3 -145.9013645 -0.270829E-05 0.381E-02 0.23 1.0 T 4 -145.9013686 -0.406115E-05 0.166E-02 0.23 1.0 T 5 -145.9013709 -0.227830E-05 0.309E-03 0.23 3.3 T 6 -145.9013710 -0.821053E-07 0.173E-03 0.23 5.9 T 7 -145.9013710 -0.573643E-07 0.168E-03 0.23 6.0 T 8 -145.9013710 -0.234254E-07 0.427E-04 0.23 23.8 T 9 -145.9013710 -0.323570E-08 0.219E-04 0.23 46.3 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.047 sec * total energy : -143.7938184 Eh change -0.1147178E-03 Eh gradient norm : 0.0021170 Eh/α predicted -0.7038293E-04 ( -38.65%) displ. norm : 0.3633548 α lambda -0.1196981E-03 maximum displ.: 0.2656975 α in ANC's #1, #7, #5, ... ........................................................................ .............................. CYCLE 116 .............................. ........................................................................ 1 -145.9021261 -0.145902E+03 0.431E-02 0.23 0.0 T 2 -145.9021252 0.891718E-06 0.344E-02 0.23 1.0 T 3 -145.9021234 0.182692E-05 0.366E-02 0.23 1.0 T 4 -145.9021291 -0.567368E-05 0.125E-02 0.23 1.0 T 5 -145.9021304 -0.131316E-05 0.303E-03 0.23 3.3 T 6 -145.9021305 -0.781943E-07 0.135E-03 0.23 7.5 T 7 -145.9021305 -0.164005E-07 0.132E-03 0.23 7.7 T 8 -145.9021305 -0.177224E-07 0.331E-04 0.23 30.7 T 9 -145.9021305 -0.169362E-08 0.169E-04 0.23 60.0 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.047 sec * total energy : -143.7939322 Eh change -0.1137915E-03 Eh gradient norm : 0.0018869 Eh/α predicted -0.6775416E-04 ( -40.46%) displ. norm : 0.5821753 α lambda -0.1317599E-03 maximum displ.: 0.4282558 α in ANC's #1, #7, #5, ... ........................................................................ .............................. CYCLE 117 .............................. ........................................................................ 1 -145.9018825 -0.145902E+03 0.665E-02 0.23 0.0 T 2 -145.9018821 0.446787E-06 0.500E-02 0.24 1.0 T 3 -145.9018719 0.101705E-04 0.604E-02 0.23 1.0 T 4 -145.9018885 -0.166491E-04 0.169E-02 0.23 1.0 T 5 -145.9018916 -0.303042E-05 0.507E-03 0.23 2.0 T 6 -145.9018918 -0.207244E-06 0.165E-03 0.23 6.1 T 7 -145.9018918 -0.130225E-08 0.174E-03 0.23 5.8 T 8 -145.9018918 -0.374318E-07 0.534E-04 0.23 19.0 T 9 -145.9018918 -0.263262E-08 0.174E-04 0.23 58.3 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.047 sec * total energy : -143.7941129 Eh change -0.1807152E-03 Eh gradient norm : 0.0020348 Eh/α predicted -0.7580545E-04 ( -58.05%) displ. norm : 0.3523870 α lambda -0.1230397E-03 maximum displ.: 0.2658085 α in ANC's #1, #7, #2, ... ........................................................................ .............................. CYCLE 118 .............................. ........................................................................ 1 -145.9030394 -0.145903E+03 0.375E-02 0.24 0.0 T 2 -145.9030395 -0.903251E-07 0.288E-02 0.24 1.0 T 3 -145.9030383 0.118806E-05 0.306E-02 0.24 1.0 T 4 -145.9030411 -0.278368E-05 0.986E-03 0.24 1.0 T 5 -145.9030422 -0.115806E-05 0.314E-03 0.24 3.2 T 6 -145.9030423 -0.831413E-07 0.756E-04 0.24 13.4 T 7 -145.9030423 -0.977053E-09 0.553E-04 0.24 18.4 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.047 sec * total energy : -143.7942268 Eh change -0.1138843E-03 Eh gradient norm : 0.0023601 Eh/α predicted -0.6916039E-04 ( -39.27%) displ. norm : 0.4032342 α lambda -0.1404860E-03 maximum displ.: 0.3049783 α in ANC's #1, #7, #2, ... ........................................................................ .............................. CYCLE 119 .............................. ........................................................................ 1 -145.9032785 -0.145903E+03 0.431E-02 0.24 0.0 T 2 -145.9032783 0.173799E-06 0.337E-02 0.24 1.0 T 3 -145.9032779 0.429595E-06 0.334E-02 0.24 1.0 T 4 -145.9032802 -0.227313E-05 0.964E-03 0.24 1.1 T 5 -145.9032818 -0.161513E-05 0.322E-03 0.24 3.2 T 6 -145.9032819 -0.985688E-07 0.820E-04 0.24 12.4 T 7 -145.9032819 -0.396508E-08 0.530E-04 0.24 19.2 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.047 sec * total energy : -143.7943599 Eh change -0.1330817E-03 Eh gradient norm : 0.0021943 Eh/α predicted -0.8166593E-04 ( -38.63%) displ. norm : 0.3963507 α lambda -0.1388678E-03 maximum displ.: 0.3017308 α in ANC's #1, #7, #2, ... ........................................................................ .............................. CYCLE 120 .............................. ........................................................................ 1 -145.9028502 -0.145903E+03 0.428E-02 0.24 0.0 T 2 -145.9028496 0.526135E-06 0.355E-02 0.24 1.0 T 3 -145.9028507 -0.102059E-05 0.311E-02 0.24 1.0 T 4 -145.9028514 -0.789602E-06 0.771E-03 0.24 1.3 T 5 -145.9028533 -0.183053E-05 0.320E-03 0.24 3.2 T 6 -145.9028534 -0.125974E-06 0.883E-04 0.24 11.5 T 7 -145.9028534 -0.116163E-07 0.103E-03 0.24 9.9 T 8 -145.9028534 -0.428204E-08 0.347E-04 0.24 29.2 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.047 sec * total energy : -143.7944918 Eh change -0.1319510E-03 Eh gradient norm : 0.0021858 Eh/α predicted -0.8034537E-04 ( -39.11%) displ. norm : 0.4054245 α lambda -0.1473965E-03 maximum displ.: 0.3131959 α in ANC's #1, #7, #2, ... * RMSD in coord.: 0.7667490 α energy gain -0.3143373E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9554459074902638E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010078 0.010110 0.010216 0.010266 0.010469 0.010514 0.010620 0.010819 0.010947 0.011146 0.011571 Highest eigenvalues 2.156880 2.160175 2.235705 2.247139 2.247770 2.450723 ........................................................................ .............................. CYCLE 121 .............................. ........................................................................ 1 -145.9035093 -0.145904E+03 0.439E-02 0.24 0.0 T 2 -145.9035082 0.103065E-05 0.382E-02 0.24 1.0 T 3 -145.9035101 -0.190711E-05 0.303E-02 0.24 1.0 T 4 -145.9035104 -0.272648E-06 0.899E-03 0.24 1.1 T 5 -145.9035124 -0.193940E-05 0.290E-03 0.24 3.5 T 6 -145.9035125 -0.145381E-06 0.936E-04 0.24 10.9 T 7 -145.9035125 -0.133220E-07 0.103E-03 0.24 9.8 T 8 -145.9035125 -0.463868E-08 0.346E-04 0.24 29.3 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.047 sec * total energy : -143.7946317 Eh change -0.1398158E-03 Eh gradient norm : 0.0020907 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0548780 α lambda -0.4450414E-04 maximum displ.: 0.0353575 α in ANC's #1, #2, #7, ... ........................................................................ .............................. CYCLE 122 .............................. ........................................................................ 1 -145.9036482 -0.145904E+03 0.990E-03 0.24 0.0 T 2 -145.9036475 0.666652E-06 0.120E-02 0.24 1.0 T 3 -145.9036484 -0.890065E-06 0.622E-03 0.24 1.6 T 4 -145.9036484 0.666326E-07 0.455E-03 0.24 2.2 T 5 -145.9036485 -0.177644E-06 0.112E-03 0.24 9.1 T 6 -145.9036486 -0.196241E-07 0.238E-04 0.24 42.7 T 7 -145.9036486 -0.267391E-09 0.183E-04 0.24 55.5 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.047 sec * total energy : -143.7946714 Eh change -0.3976550E-04 Eh gradient norm : 0.0011479 Eh/α predicted -0.2232453E-04 ( -43.86%) displ. norm : 0.3536092 α lambda -0.1593521E-03 maximum displ.: 0.2037461 α in ANC's #1, #2, #7, ... ........................................................................ .............................. CYCLE 123 .............................. ........................................................................ 1 -145.9033538 -0.145903E+03 0.650E-02 0.24 0.0 T 2 -145.9033401 0.136615E-04 0.623E-02 0.24 1.0 T 3 -145.9033524 -0.122216E-04 0.503E-02 0.24 1.0 T 4 -145.9033615 -0.913308E-05 0.222E-02 0.24 1.0 T 5 -145.9033668 -0.533136E-05 0.530E-03 0.24 1.9 T 6 -145.9033671 -0.275330E-06 0.258E-03 0.24 3.9 T 7 -145.9033672 -0.727724E-07 0.190E-03 0.24 5.3 T 8 -145.9033672 -0.437107E-07 0.847E-04 0.24 12.0 T 9 -145.9033672 -0.548934E-08 0.367E-04 0.24 27.7 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.047 sec * total energy : -143.7946693 Eh change 0.2133408E-05 Eh gradient norm : 0.0094355 Eh/α predicted -0.8410406E-04 (*******%) displ. norm : 0.2447130 α lambda -0.3361555E-03 maximum displ.: 0.1411012 α in ANC's #1, #2, #7, ... ........................................................................ .............................. CYCLE 124 .............................. ........................................................................ 1 -145.9031698 -0.145903E+03 0.506E-02 0.24 0.0 T 2 -145.9031710 -0.126937E-05 0.399E-02 0.24 1.0 T 3 -145.9031716 -0.529769E-06 0.401E-02 0.24 1.0 T 4 -145.9031772 -0.558782E-05 0.176E-02 0.24 1.0 T 5 -145.9031799 -0.275720E-05 0.521E-03 0.24 2.0 T 6 -145.9031801 -0.196290E-06 0.169E-03 0.24 6.0 T 7 -145.9031801 -0.281691E-07 0.851E-04 0.24 11.9 T 8 -145.9031802 -0.839486E-08 0.800E-04 0.24 12.7 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.047 sec * total energy : -143.7948386 Eh change -0.1692975E-03 Eh gradient norm : 0.0058047 Eh/α predicted -0.1781473E-03 ( 5.23%) displ. norm : 0.0633650 α lambda -0.1079176E-03 maximum displ.: 0.0316150 α in ANC's #1, #2, #11, ... ........................................................................ .............................. CYCLE 125 .............................. ........................................................................ 1 -145.9040888 -0.145904E+03 0.150E-02 0.24 0.0 T 2 -145.9040887 0.885725E-07 0.138E-02 0.24 1.0 T 3 -145.9040892 -0.424802E-06 0.110E-02 0.24 1.0 T 4 -145.9040892 -0.522104E-07 0.477E-03 0.24 2.1 T 5 -145.9040896 -0.335406E-06 0.132E-03 0.24 7.7 T 6 -145.9040896 -0.161309E-07 0.527E-04 0.24 19.3 T 7 -145.9040896 -0.173924E-08 0.459E-04 0.24 22.1 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.047 sec * total energy : -143.7949276 Eh change -0.8897575E-04 Eh gradient norm : 0.0036483 Eh/α predicted -0.5417899E-04 ( -39.11%) displ. norm : 0.2393036 α lambda -0.2064941E-03 maximum displ.: 0.1389602 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 126 .............................. ........................................................................ 1 -145.9045378 -0.145905E+03 0.417E-02 0.24 0.0 T 2 -145.9045364 0.144543E-05 0.412E-02 0.24 1.0 T 3 -145.9045410 -0.462400E-05 0.266E-02 0.24 1.0 T 4 -145.9045397 0.128395E-05 0.121E-02 0.24 1.0 T 5 -145.9045427 -0.295958E-05 0.307E-03 0.24 3.3 T 6 -145.9045428 -0.100203E-06 0.111E-03 0.24 9.2 T 7 -145.9045428 0.222084E-08 0.118E-03 0.24 8.6 T 8 -145.9045428 -0.190052E-07 0.360E-04 0.24 28.2 T 9 -145.9045428 -0.505651E-09 0.194E-04 0.24 52.4 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.047 sec * total energy : -143.7950765 Eh change -0.1489043E-03 Eh gradient norm : 0.0025105 Eh/α predicted -0.1091610E-03 ( -26.69%) displ. norm : 0.3400986 α lambda -0.1523055E-03 maximum displ.: 0.2033899 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 127 .............................. ........................................................................ 1 -145.9037774 -0.145904E+03 0.506E-02 0.24 0.0 T 2 -145.9037726 0.478520E-05 0.485E-02 0.24 1.0 T 3 -145.9037794 -0.683598E-05 0.332E-02 0.24 1.0 T 4 -145.9037792 0.251420E-06 0.183E-02 0.24 1.0 T 5 -145.9037832 -0.403371E-05 0.345E-03 0.24 2.9 T 6 -145.9037835 -0.246548E-06 0.118E-03 0.24 8.6 T 7 -145.9037835 -0.227527E-08 0.147E-03 0.24 6.9 T 8 -145.9037835 -0.208427E-07 0.344E-04 0.24 29.5 T 9 -145.9037835 -0.172500E-08 0.323E-04 0.24 31.4 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.047 sec * total energy : -143.7952084 Eh change -0.1318868E-03 Eh gradient norm : 0.0037028 Eh/α predicted -0.8496331E-04 ( -35.58%) displ. norm : 0.4613049 α lambda -0.1931522E-03 maximum displ.: 0.2750013 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 128 .............................. ........................................................................ 1 -145.9024760 -0.145902E+03 0.652E-02 0.23 0.0 T 2 -145.9024661 0.994118E-05 0.602E-02 0.24 1.0 T 3 -145.9024756 -0.952584E-05 0.456E-02 0.23 1.0 T 4 -145.9024790 -0.342008E-05 0.272E-02 0.24 1.0 T 5 -145.9024853 -0.625051E-05 0.427E-03 0.24 2.4 T 6 -145.9024856 -0.368041E-06 0.166E-03 0.24 6.1 T 7 -145.9024857 -0.342760E-07 0.169E-03 0.24 6.0 T 8 -145.9024857 -0.264022E-07 0.482E-04 0.24 21.1 T 9 -145.9024857 -0.282594E-08 0.432E-04 0.24 23.5 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.047 sec * total energy : -143.7953821 Eh change -0.1737357E-03 Eh gradient norm : 0.0034853 Eh/α predicted -0.1171336E-03 ( -32.58%) displ. norm : 0.5616921 α lambda -0.2278270E-03 maximum displ.: 0.3372105 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 129 .............................. ........................................................................ 1 -145.9014479 -0.145901E+03 0.766E-02 0.23 0.0 T 2 -145.9014345 0.134671E-04 0.660E-02 0.24 1.0 T 3 -145.9014385 -0.405739E-05 0.593E-02 0.23 1.0 T 4 -145.9014520 -0.135150E-04 0.323E-02 0.23 1.0 T 5 -145.9014597 -0.761527E-05 0.494E-03 0.23 2.1 T 6 -145.9014601 -0.418231E-06 0.194E-03 0.23 5.2 T 7 -145.9014601 -0.637861E-07 0.183E-03 0.23 5.5 T 8 -145.9014602 -0.338608E-07 0.596E-04 0.23 17.0 T 9 -145.9014602 -0.398148E-08 0.475E-04 0.23 21.4 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.047 sec * total energy : -143.7955890 Eh change -0.2068988E-03 Eh gradient norm : 0.0028959 Eh/α predicted -0.1498552E-03 ( -27.57%) displ. norm : 0.6314051 α lambda -0.2487151E-03 maximum displ.: 0.3839142 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 130 .............................. ........................................................................ 1 -145.9012708 -0.145901E+03 0.838E-02 0.23 0.0 T 2 -145.9012611 0.971863E-05 0.648E-02 0.24 1.0 T 3 -145.9012442 0.168803E-04 0.729E-02 0.23 1.0 T 4 -145.9012749 -0.307198E-04 0.299E-02 0.23 1.0 T 5 -145.9012819 -0.698487E-05 0.511E-03 0.23 2.0 T 6 -145.9012823 -0.367214E-06 0.189E-03 0.23 5.4 T 7 -145.9012823 -0.542398E-07 0.186E-03 0.23 5.5 T 8 -145.9012824 -0.461841E-07 0.643E-04 0.23 15.8 T 9 -145.9012824 -0.383190E-08 0.391E-04 0.23 26.0 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.047 sec * total energy : -143.7958094 Eh change -0.2204339E-03 Eh gradient norm : 0.0032391 Eh/α predicted -0.1739373E-03 ( -21.09%) displ. norm : 0.6088806 α lambda -0.2423001E-03 maximum displ.: 0.3770505 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 131 .............................. ........................................................................ 1 -145.9026269 -0.145903E+03 0.787E-02 0.23 0.0 T 2 -145.9026249 0.201708E-05 0.535E-02 0.23 1.0 T 3 -145.9025905 0.344599E-04 0.756E-02 0.23 1.0 T 4 -145.9026301 -0.396291E-04 0.193E-02 0.23 1.0 T 5 -145.9026336 -0.349281E-05 0.408E-03 0.23 2.5 T 6 -145.9026338 -0.176683E-06 0.161E-03 0.23 6.3 T 7 -145.9026338 -0.355463E-07 0.136E-03 0.23 7.5 T 8 -145.9026338 -0.224751E-07 0.611E-04 0.23 16.6 T 9 -145.9026338 -0.275099E-08 0.195E-04 0.23 52.0 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.047 sec * total energy : -143.7960303 Eh change -0.2208807E-03 Eh gradient norm : 0.0032929 Eh/α predicted -0.1660674E-03 ( -24.82%) displ. norm : 0.6358373 α lambda -0.2723260E-03 maximum displ.: 0.3984946 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 132 .............................. ........................................................................ 1 -145.9050497 -0.145905E+03 0.812E-02 0.23 0.0 T 2 -145.9050507 -0.996402E-06 0.520E-02 0.23 1.0 T 3 -145.9050256 0.251301E-04 0.743E-02 0.23 1.0 T 4 -145.9050530 -0.274121E-04 0.126E-02 0.23 1.0 T 5 -145.9050547 -0.171189E-05 0.305E-03 0.23 3.3 T 6 -145.9050548 -0.687377E-07 0.208E-03 0.23 4.9 T 7 -145.9050548 -0.371458E-07 0.123E-03 0.23 8.2 T 8 -145.9050548 -0.917700E-08 0.432E-04 0.23 23.5 T 9 -145.9050548 -0.349462E-08 0.209E-04 0.23 48.7 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.047 sec * total energy : -143.7962846 Eh change -0.2543368E-03 Eh gradient norm : 0.0030174 Eh/α predicted -0.1912126E-03 ( -24.82%) displ. norm : 0.7231462 α lambda -0.3281275E-03 maximum displ.: 0.4539858 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 133 .............................. ........................................................................ 1 -145.9068165 -0.145907E+03 0.925E-02 0.23 0.0 T 2 -145.9068166 -0.143707E-06 0.620E-02 0.23 1.0 T 3 -145.9067965 0.201168E-04 0.800E-02 0.23 1.0 T 4 -145.9068208 -0.243400E-04 0.171E-02 0.23 1.0 T 5 -145.9068230 -0.220123E-05 0.268E-03 0.23 3.8 T 6 -145.9068231 -0.569210E-07 0.201E-03 0.23 5.1 T 7 -145.9068231 -0.261221E-07 0.130E-03 0.23 7.8 T 8 -145.9068231 -0.110264E-07 0.457E-04 0.23 22.2 T 9 -145.9068231 -0.508226E-08 0.238E-04 0.23 42.8 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.047 sec * total energy : -143.7965968 Eh change -0.3121910E-03 Eh gradient norm : 0.0030033 Eh/α predicted -0.2498608E-03 ( -19.97%) displ. norm : 0.7539473 α lambda -0.3685083E-03 maximum displ.: 0.4720061 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 134 .............................. ........................................................................ 1 -145.9084821 -0.145908E+03 0.971E-02 0.24 0.0 T 2 -145.9084773 0.470872E-05 0.735E-02 0.23 1.0 T 3 -145.9084702 0.717934E-05 0.750E-02 0.23 1.0 T 4 -145.9084870 -0.168180E-04 0.283E-02 0.24 1.0 T 5 -145.9084921 -0.509421E-05 0.290E-03 0.23 3.5 T 6 -145.9084922 -0.102527E-06 0.183E-03 0.23 5.5 T 7 -145.9084923 -0.715708E-07 0.153E-03 0.23 6.6 T 8 -145.9084923 -0.244374E-07 0.580E-04 0.23 17.5 T 9 -145.9084923 -0.260874E-08 0.199E-04 0.23 51.1 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.047 sec * total energy : -143.7969457 Eh change -0.3488284E-03 Eh gradient norm : 0.0033978 Eh/α predicted -0.2889930E-03 ( -17.15%) displ. norm : 0.7917582 α lambda -0.3918644E-03 maximum displ.: 0.4919961 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 135 .............................. ........................................................................ 1 -145.9084022 -0.145908E+03 0.104E-01 0.24 0.0 T 2 -145.9083922 0.995060E-05 0.872E-02 0.24 1.0 T 3 -145.9084001 -0.782382E-05 0.722E-02 0.24 1.0 T 4 -145.9084085 -0.843589E-05 0.346E-02 0.24 1.0 T 5 -145.9084167 -0.818344E-05 0.363E-03 0.24 2.8 T 6 -145.9084169 -0.240632E-06 0.217E-03 0.24 4.7 T 7 -145.9084170 -0.972158E-07 0.203E-03 0.24 5.0 T 8 -145.9084171 -0.316582E-07 0.609E-04 0.24 16.7 T 9 -145.9084171 -0.350167E-08 0.230E-04 0.24 44.1 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.047 sec * total energy : -143.7973034 Eh change -0.3576972E-03 Eh gradient norm : 0.0035765 Eh/α predicted -0.3187598E-03 ( -10.89%) displ. norm : 0.7677709 α lambda -0.3641905E-03 maximum displ.: 0.4691224 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 136 .............................. ........................................................................ 1 -145.9091703 -0.145909E+03 0.103E-01 0.24 0.0 T 2 -145.9091513 0.190066E-04 0.101E-01 0.24 1.0 T 3 -145.9091801 -0.288262E-04 0.629E-02 0.24 1.0 T 4 -145.9091786 0.153230E-05 0.421E-02 0.24 1.0 T 5 -145.9091905 -0.119326E-04 0.418E-03 0.24 2.4 T 6 -145.9091909 -0.446634E-06 0.243E-03 0.24 4.2 T 7 -145.9091911 -0.127707E-06 0.258E-03 0.24 3.9 T 8 -145.9091911 -0.463749E-07 0.667E-04 0.24 15.2 T 9 -145.9091911 -0.620923E-08 0.331E-04 0.24 30.6 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.047 sec * total energy : -143.7976202 Eh change -0.3168276E-03 Eh gradient norm : 0.0037680 Eh/α predicted -0.2894406E-03 ( -8.64%) displ. norm : 0.7428729 α lambda -0.2983017E-03 maximum displ.: 0.4568400 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 137 .............................. ........................................................................ 1 -145.9061970 -0.145906E+03 0.101E-01 0.24 0.0 T 2 -145.9061810 0.160647E-04 0.974E-02 0.24 1.0 T 3 -145.9062057 -0.247665E-04 0.627E-02 0.24 1.0 T 4 -145.9062049 0.853751E-06 0.389E-02 0.24 1.0 T 5 -145.9062158 -0.109621E-04 0.410E-03 0.24 2.5 T 6 -145.9062163 -0.437779E-06 0.222E-03 0.24 4.6 T 7 -145.9062164 -0.902142E-07 0.233E-03 0.24 4.4 T 8 -145.9062164 -0.407021E-07 0.675E-04 0.24 15.0 T 9 -145.9062164 -0.420690E-08 0.280E-04 0.24 36.3 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.047 sec * total energy : -143.7978717 Eh change -0.2515491E-03 Eh gradient norm : 0.0036450 Eh/α predicted -0.2314630E-03 ( -7.98%) displ. norm : 0.7032293 α lambda -0.2847174E-03 maximum displ.: 0.4100856 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 138 .............................. ........................................................................ 1 -145.9091697 -0.145909E+03 0.102E-01 0.25 0.0 T 2 -145.9091356 0.341434E-04 0.122E-01 0.25 1.0 T 3 -145.9091945 -0.589361E-04 0.522E-02 0.25 1.0 T 4 -145.9091848 0.966470E-05 0.474E-02 0.25 1.0 T 5 -145.9092003 -0.154452E-04 0.466E-03 0.25 2.2 T 6 -145.9092010 -0.690128E-06 0.273E-03 0.25 3.7 T 7 -145.9092011 -0.172673E-06 0.306E-03 0.25 3.3 T 8 -145.9092012 -0.606234E-07 0.814E-04 0.25 12.5 T 9 -145.9092012 -0.115943E-07 0.477E-04 0.25 21.3 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.047 sec * total energy : -143.7980805 Eh change -0.2087226E-03 Eh gradient norm : 0.0039437 Eh/α predicted -0.2127668E-03 ( 1.94%) displ. norm : 0.6988690 α lambda -0.2210543E-03 maximum displ.: 0.4337169 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 139 .............................. ........................................................................ 1 -145.9040880 -0.145904E+03 0.999E-02 0.25 0.0 T 2 -145.9040714 0.165711E-04 0.936E-02 0.25 1.0 T 3 -145.9040945 -0.230283E-04 0.638E-02 0.25 1.0 T 4 -145.9040953 -0.802118E-06 0.414E-02 0.25 1.0 T 5 -145.9041070 -0.117316E-04 0.398E-03 0.25 2.6 T 6 -145.9041075 -0.472189E-06 0.224E-03 0.25 4.5 T 7 -145.9041076 -0.706733E-07 0.280E-03 0.25 3.6 T 8 -145.9041076 -0.701993E-07 0.737E-04 0.25 13.8 T 9 -145.9041076 -0.103419E-07 0.384E-04 0.25 26.5 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.047 sec * total energy : -143.7982450 Eh change -0.1645150E-03 Eh gradient norm : 0.0045125 Eh/α predicted -0.1645117E-03 ( -0.00%) displ. norm : 0.5549342 α lambda -0.1928332E-03 maximum displ.: 0.3373882 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 140 .............................. ........................................................................ 1 -145.9044481 -0.145904E+03 0.812E-02 0.26 0.0 T 2 -145.9044295 0.185500E-04 0.844E-02 0.25 1.0 T 3 -145.9044592 -0.296154E-04 0.485E-02 0.26 1.0 T 4 -145.9044574 0.178911E-05 0.399E-02 0.25 1.0 T 5 -145.9044672 -0.984808E-05 0.410E-03 0.25 2.5 T 6 -145.9044676 -0.422405E-06 0.254E-03 0.25 4.0 T 7 -145.9044678 -0.118205E-06 0.241E-03 0.25 4.2 T 8 -145.9044678 -0.293054E-07 0.717E-04 0.25 14.2 T 9 -145.9044678 -0.138754E-07 0.461E-04 0.25 22.0 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.047 sec * total energy : -143.7983857 Eh change -0.1407737E-03 Eh gradient norm : 0.0050797 Eh/α predicted -0.1261112E-03 ( -10.42%) displ. norm : 0.5261434 α lambda -0.2263071E-03 maximum displ.: 0.3130475 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 141 .............................. ........................................................................ 1 -145.9055531 -0.145906E+03 0.848E-02 0.26 0.0 T 2 -145.9055383 0.147911E-04 0.783E-02 0.26 1.0 T 3 -145.9055576 -0.192935E-04 0.576E-02 0.26 1.0 T 4 -145.9055623 -0.473877E-05 0.395E-02 0.26 1.0 T 5 -145.9055728 -0.105121E-04 0.537E-03 0.26 1.9 T 6 -145.9055733 -0.492952E-06 0.252E-03 0.26 4.0 T 7 -145.9055734 -0.825639E-07 0.254E-03 0.26 4.0 T 8 -145.9055734 -0.439454E-07 0.667E-04 0.26 15.2 T 9 -145.9055734 -0.143507E-07 0.486E-04 0.26 20.9 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.047 sec * total energy : -143.7985320 Eh change -0.1462348E-03 Eh gradient norm : 0.0044201 Eh/α predicted -0.1444782E-03 ( -1.20%) displ. norm : 0.3933717 α lambda -0.1503116E-03 maximum displ.: 0.2311250 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 142 .............................. ........................................................................ 1 -145.9071376 -0.145907E+03 0.616E-02 0.26 0.0 T 2 -145.9071324 0.521254E-05 0.488E-02 0.26 1.0 T 3 -145.9071291 0.326782E-05 0.509E-02 0.26 1.0 T 4 -145.9071423 -0.132449E-04 0.255E-02 0.26 1.0 T 5 -145.9071477 -0.536408E-05 0.403E-03 0.26 2.5 T 6 -145.9071479 -0.252177E-06 0.177E-03 0.26 5.7 T 7 -145.9071480 -0.142747E-07 0.184E-03 0.26 5.5 T 8 -145.9071480 -0.380601E-07 0.456E-04 0.26 22.3 T 9 -145.9071480 -0.597311E-08 0.176E-04 0.26 57.7 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.047 sec * total energy : -143.7986446 Eh change -0.1126438E-03 Eh gradient norm : 0.0038262 Eh/α predicted -0.8678693E-04 ( -22.95%) displ. norm : 0.3951073 α lambda -0.1661564E-03 maximum displ.: 0.2219236 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 143 .............................. ........................................................................ 1 -145.9086654 -0.145909E+03 0.644E-02 0.26 0.0 T 2 -145.9086612 0.417968E-05 0.496E-02 0.26 1.0 T 3 -145.9086492 0.119752E-04 0.633E-02 0.26 1.0 T 4 -145.9086676 -0.183772E-04 0.228E-02 0.26 1.0 T 5 -145.9086748 -0.724185E-05 0.529E-03 0.26 1.9 T 6 -145.9086753 -0.421879E-06 0.151E-03 0.26 6.7 T 7 -145.9086752 0.794572E-08 0.159E-03 0.26 6.4 T 8 -145.9086753 -0.545040E-07 0.527E-04 0.26 19.3 T 9 -145.9086753 -0.652724E-08 0.175E-04 0.26 58.1 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.047 sec * total energy : -143.7987556 Eh change -0.1109482E-03 Eh gradient norm : 0.0042531 Eh/α predicted -0.9605076E-04 ( -13.43%) displ. norm : 0.3805134 α lambda -0.1589746E-03 maximum displ.: 0.1996035 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 144 .............................. ........................................................................ 1 -145.9088414 -0.145909E+03 0.654E-02 0.25 0.0 T 2 -145.9088396 0.175283E-05 0.555E-02 0.26 1.0 T 3 -145.9088422 -0.254461E-05 0.493E-02 0.26 1.0 T 4 -145.9088448 -0.265415E-05 0.227E-02 0.25 1.0 T 5 -145.9088484 -0.360834E-05 0.465E-03 0.25 2.2 T 6 -145.9088488 -0.386650E-06 0.149E-03 0.26 6.8 T 7 -145.9088488 -0.251817E-07 0.150E-03 0.26 6.8 T 8 -145.9088489 -0.179792E-07 0.492E-04 0.26 20.6 T 9 -145.9088489 -0.536249E-08 0.240E-04 0.26 42.3 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.047 sec * total energy : -143.7988491 Eh change -0.9352103E-04 Eh gradient norm : 0.0046597 Eh/α predicted -0.9099774E-04 ( -2.70%) displ. norm : 0.3048966 α lambda -0.1255739E-03 maximum displ.: 0.1479872 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 145 .............................. ........................................................................ 1 -145.9076817 -0.145908E+03 0.555E-02 0.25 0.0 T 2 -145.9076784 0.327813E-05 0.534E-02 0.26 1.0 T 3 -145.9076850 -0.661040E-05 0.346E-02 0.25 1.0 T 4 -145.9076853 -0.271620E-06 0.148E-02 0.25 1.0 T 5 -145.9076878 -0.246951E-05 0.300E-03 0.25 3.4 T 6 -145.9076880 -0.238195E-06 0.133E-03 0.25 7.7 T 7 -145.9076880 -0.897751E-08 0.132E-03 0.25 7.7 T 8 -145.9076880 -0.725754E-08 0.384E-04 0.25 26.4 T 9 -145.9076880 -0.167057E-08 0.309E-04 0.25 32.9 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.047 sec * total energy : -143.7989292 Eh change -0.8014085E-04 Eh gradient norm : 0.0049699 Eh/α predicted -0.6862750E-04 ( -14.37%) displ. norm : 0.2815068 α lambda -0.1538626E-03 maximum displ.: 0.1095434 α in ANC's #4, #13, #3, ... ........................................................................ .............................. CYCLE 146 .............................. ........................................................................ 1 -145.9103531 -0.145910E+03 0.541E-02 0.25 0.0 T 2 -145.9103433 0.985162E-05 0.650E-02 0.25 1.0 T 3 -145.9103618 -0.185531E-04 0.271E-02 0.25 1.0 T 4 -145.9103586 0.323979E-05 0.220E-02 0.25 1.0 T 5 -145.9103633 -0.474335E-05 0.390E-03 0.25 2.6 T 6 -145.9103637 -0.392633E-06 0.164E-03 0.25 6.2 T 7 -145.9103637 -0.113280E-07 0.150E-03 0.25 6.8 T 8 -145.9103637 -0.114648E-07 0.530E-04 0.25 19.2 T 9 -145.9103637 -0.143157E-08 0.458E-04 0.25 22.2 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.047 sec * total energy : -143.7990160 Eh change -0.8678407E-04 Eh gradient norm : 0.0047949 Eh/α predicted -0.8303056E-04 ( -4.33%) displ. norm : 0.4269514 α lambda -0.1339295E-03 maximum displ.: 0.2332877 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 147 .............................. ........................................................................ 1 -145.9058902 -0.145906E+03 0.637E-02 0.25 0.0 T 2 -145.9058894 0.833409E-06 0.419E-02 0.25 1.0 T 3 -145.9058586 0.308320E-04 0.601E-02 0.25 1.0 T 4 -145.9058941 -0.355499E-04 0.161E-02 0.25 1.0 T 5 -145.9058969 -0.283530E-05 0.371E-03 0.25 2.7 T 6 -145.9058971 -0.189096E-06 0.133E-03 0.25 7.7 T 7 -145.9058971 0.423225E-07 0.158E-03 0.25 6.4 T 8 -145.9058972 -0.902124E-07 0.514E-04 0.25 19.8 T 9 -145.9058972 -0.192105E-08 0.310E-04 0.25 32.7 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.047 sec * total energy : -143.7991033 Eh change -0.8725652E-04 Eh gradient norm : 0.0050099 Eh/α predicted -0.7917274E-04 ( -9.26%) displ. norm : 0.3100892 α lambda -0.2024824E-03 maximum displ.: 0.1222606 α in ANC's #4, #3, #2, ... ........................................................................ .............................. CYCLE 148 .............................. ........................................................................ 1 -145.9092462 -0.145909E+03 0.537E-02 0.25 0.0 T 2 -145.9092427 0.340645E-05 0.588E-02 0.25 1.0 T 3 -145.9092557 -0.129898E-04 0.308E-02 0.25 1.0 T 4 -145.9092509 0.484401E-05 0.162E-02 0.25 1.0 T 5 -145.9092577 -0.683806E-05 0.422E-03 0.25 2.4 T 6 -145.9092581 -0.386129E-06 0.143E-03 0.25 7.1 T 7 -145.9092581 -0.378503E-08 0.225E-03 0.25 4.5 T 8 -145.9092582 -0.450477E-07 0.391E-04 0.25 26.0 T 9 -145.9092582 -0.574695E-08 0.240E-04 0.25 42.2 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.047 sec * total energy : -143.7991948 Eh change -0.9152513E-04 Eh gradient norm : 0.0064229 Eh/α predicted -0.1109785E-03 ( 21.25%) displ. norm : 0.3348143 α lambda -0.1280929E-03 maximum displ.: 0.1681525 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 149 .............................. ........................................................................ 1 -145.9082348 -0.145908E+03 0.499E-02 0.25 0.0 T 2 -145.9082372 -0.235955E-05 0.309E-02 0.25 1.0 T 3 -145.9082272 0.996976E-05 0.452E-02 0.25 1.0 T 4 -145.9082376 -0.103459E-04 0.795E-03 0.25 1.3 T 5 -145.9082395 -0.193494E-05 0.347E-03 0.25 2.9 T 6 -145.9082396 -0.108135E-06 0.143E-03 0.25 7.1 T 7 -145.9082396 -0.190567E-07 0.937E-04 0.25 10.8 T 8 -145.9082396 -0.536889E-08 0.434E-04 0.25 23.4 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.047 sec * total energy : -143.7992904 Eh change -0.9563875E-04 Eh gradient norm : 0.0043402 Eh/α predicted -0.7122750E-04 ( -25.52%) displ. norm : 0.4235501 α lambda -0.1422199E-03 maximum displ.: 0.2009092 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 150 .............................. ........................................................................ 1 -145.9088513 -0.145909E+03 0.607E-02 0.25 0.0 T 2 -145.9088508 0.505926E-06 0.409E-02 0.25 1.0 T 3 -145.9088180 0.327217E-04 0.682E-02 0.25 1.0 T 4 -145.9088520 -0.340005E-04 0.142E-02 0.25 1.0 T 5 -145.9088588 -0.681432E-05 0.500E-03 0.25 2.0 T 6 -145.9088592 -0.326659E-06 0.122E-03 0.25 8.3 T 7 -145.9088592 0.857361E-08 0.129E-03 0.25 7.9 T 8 -145.9088592 -0.241641E-07 0.351E-04 0.25 28.9 T 9 -145.9088592 -0.316177E-08 0.193E-04 0.25 52.5 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.047 sec * total energy : -143.7993751 Eh change -0.8466647E-04 Eh gradient norm : 0.0045696 Eh/α predicted -0.8387221E-04 ( -0.94%) displ. norm : 0.3710605 α lambda -0.1041439E-03 maximum displ.: 0.1615608 α in ANC's #2, #3, #1, ... * RMSD in coord.: 1.2861916 α energy gain -0.4883262E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9298727772957340E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010085 0.010118 0.010246 0.010297 0.010415 0.010538 0.010722 0.010765 0.010888 0.011204 0.011485 Highest eigenvalues 2.158935 2.159214 2.235492 2.246719 2.246884 2.455634 ........................................................................ .............................. CYCLE 151 .............................. ........................................................................ 1 -145.9099418 -0.145910E+03 0.546E-02 0.25 0.0 T 2 -145.9099407 0.116269E-05 0.409E-02 0.25 1.0 T 3 -145.9099322 0.846026E-05 0.535E-02 0.25 1.0 T 4 -145.9099437 -0.115074E-04 0.139E-02 0.25 1.0 T 5 -145.9099468 -0.305132E-05 0.410E-03 0.25 2.5 T 6 -145.9099470 -0.246194E-06 0.117E-03 0.25 8.7 T 7 -145.9099470 -0.380311E-09 0.126E-03 0.25 8.0 T 8 -145.9099470 -0.133176E-07 0.326E-04 0.25 31.1 T 9 -145.9099470 -0.334788E-08 0.236E-04 0.25 43.1 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.047 sec * total energy : -143.7994360 Eh change -0.6088061E-04 Eh gradient norm : 0.0041379 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0370040 α lambda -0.4811394E-04 maximum displ.: 0.0147837 α in ANC's #5, #24, #3, ... ........................................................................ .............................. CYCLE 152 .............................. ........................................................................ 1 -145.9113065 -0.145911E+03 0.112E-02 0.25 0.0 T 2 -145.9113062 0.381525E-06 0.108E-02 0.25 1.0 T 3 -145.9113068 -0.611883E-06 0.888E-03 0.25 1.1 T 4 -145.9113068 0.208249E-07 0.512E-03 0.25 2.0 T 5 -145.9113072 -0.425241E-06 0.145E-03 0.25 7.0 T 6 -145.9113072 -0.408249E-07 0.486E-04 0.25 20.9 T 7 -145.9113072 -0.163391E-08 0.319E-04 0.25 31.8 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.047 sec * total energy : -143.7994680 Eh change -0.3197389E-04 Eh gradient norm : 0.0016722 Eh/α predicted -0.2417445E-04 ( -24.39%) displ. norm : 0.1438672 α lambda -0.6992625E-04 maximum displ.: 0.0604911 α in ANC's #5, #36, #3, ... ........................................................................ .............................. CYCLE 153 .............................. ........................................................................ 1 -145.9140522 -0.145914E+03 0.533E-02 0.25 0.0 T 2 -145.9140417 0.105058E-04 0.612E-02 0.25 1.0 T 3 -145.9140650 -0.233009E-04 0.346E-02 0.25 1.0 T 4 -145.9140615 0.347139E-05 0.247E-02 0.25 1.0 T 5 -145.9140692 -0.764908E-05 0.746E-03 0.25 1.4 T 6 -145.9140699 -0.786983E-06 0.209E-03 0.25 4.9 T 7 -145.9140699 -0.369357E-08 0.154E-03 0.25 6.6 T 8 -145.9140700 -0.859444E-07 0.656E-04 0.25 15.5 T 9 -145.9140700 -0.161704E-07 0.390E-04 0.25 26.0 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.047 sec * total energy : -143.7993103 Eh change 0.1576549E-03 Eh gradient norm : 0.0110296 Eh/α predicted -0.3528771E-04 (-122.38%) displ. norm : 0.0362533 α lambda -0.2589599E-03 maximum displ.: 0.0291526 α in ANC's #36, #25, #104, ... ........................................................................ .............................. CYCLE 154 .............................. ........................................................................ 1 -145.9136256 -0.145914E+03 0.299E-02 0.25 0.0 T 2 -145.9136215 0.405769E-05 0.388E-02 0.25 1.0 T 3 -145.9136297 -0.817806E-05 0.162E-02 0.25 1.0 T 4 -145.9136293 0.399305E-06 0.130E-02 0.25 1.0 T 5 -145.9136306 -0.128537E-05 0.315E-03 0.25 3.2 T 6 -145.9136307 -0.121880E-06 0.880E-04 0.25 11.5 T 7 -145.9136307 -0.414758E-09 0.581E-04 0.25 17.5 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.047 sec * total energy : -143.7994822 Eh change -0.1719317E-03 Eh gradient norm : 0.0048976 Eh/α predicted -0.1296570E-03 ( -24.59%) displ. norm : 0.0305707 α lambda -0.6820657E-04 maximum displ.: 0.0124438 α in ANC's #36, #5, #3, ... ........................................................................ .............................. CYCLE 155 .............................. ........................................................................ 1 -145.9120354 -0.145912E+03 0.142E-02 0.25 0.0 T 2 -145.9120351 0.272207E-06 0.150E-02 0.25 1.0 T 3 -145.9120361 -0.946659E-06 0.958E-03 0.25 1.1 T 4 -145.9120360 0.791780E-07 0.497E-03 0.25 2.0 T 5 -145.9120364 -0.367126E-06 0.164E-03 0.25 6.2 T 6 -145.9120364 -0.323227E-07 0.490E-04 0.25 20.7 T 7 -145.9120364 0.153182E-08 0.323E-04 0.25 31.5 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.047 sec * total energy : -143.7995203 Eh change -0.3804733E-04 Eh gradient norm : 0.0012283 Eh/α predicted -0.3413616E-04 ( -10.28%) displ. norm : 0.0773345 α lambda -0.1529417E-04 maximum displ.: 0.0413608 α in ANC's #5, #3, #6, ... ........................................................................ .............................. CYCLE 156 .............................. ........................................................................ 1 -145.9119952 -0.145912E+03 0.152E-02 0.25 0.0 T 2 -145.9119949 0.237517E-06 0.148E-02 0.25 1.0 T 3 -145.9119956 -0.627605E-06 0.101E-02 0.25 1.0 T 4 -145.9119956 -0.973563E-08 0.557E-03 0.25 1.8 T 5 -145.9119959 -0.301186E-06 0.120E-03 0.25 8.4 T 6 -145.9119959 -0.154245E-07 0.526E-04 0.25 19.3 T 7 -145.9119959 -0.128639E-08 0.418E-04 0.25 24.3 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.047 sec * total energy : -143.7995391 Eh change -0.1876994E-04 Eh gradient norm : 0.0013295 Eh/α predicted -0.7672352E-05 ( -59.12%) displ. norm : 0.2280501 α lambda -0.3959100E-04 maximum displ.: 0.1169757 α in ANC's #5, #3, #6, ... ........................................................................ .............................. CYCLE 157 .............................. ........................................................................ 1 -145.9115025 -0.145912E+03 0.386E-02 0.25 0.0 T 2 -145.9115032 -0.655491E-06 0.278E-02 0.25 1.0 T 3 -145.9115007 0.244150E-05 0.341E-02 0.25 1.0 T 4 -145.9115045 -0.376448E-05 0.118E-02 0.25 1.0 T 5 -145.9115069 -0.235294E-05 0.251E-03 0.25 4.0 T 6 -145.9115069 -0.438502E-07 0.146E-03 0.25 6.9 T 7 -145.9115069 -0.332798E-08 0.853E-04 0.25 11.9 T 8 -145.9115069 -0.144314E-07 0.334E-04 0.25 30.4 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.047 sec * total energy : -143.7995872 Eh change -0.4812192E-04 Eh gradient norm : 0.0017174 Eh/α predicted -0.2025461E-04 ( -57.91%) displ. norm : 0.3451245 α lambda -0.4575828E-04 maximum displ.: 0.1789639 α in ANC's #5, #3, #6, ... ........................................................................ .............................. CYCLE 158 .............................. ........................................................................ 1 -145.9111551 -0.145911E+03 0.549E-02 0.25 0.0 T 2 -145.9111589 -0.382626E-05 0.323E-02 0.25 1.0 T 3 -145.9111388 0.200494E-04 0.334E-02 0.25 1.0 T 4 -145.9111597 -0.208287E-04 0.189E-02 0.25 1.0 T 5 -145.9111632 -0.349181E-05 0.290E-03 0.25 3.5 T 6 -145.9111632 -0.630996E-07 0.274E-03 0.25 3.7 T 7 -145.9111633 -0.540466E-07 0.118E-03 0.25 8.6 T 8 -145.9111633 -0.470201E-07 0.568E-04 0.25 17.9 T 9 -145.9111633 -0.240010E-08 0.162E-04 0.25 62.5 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.047 sec * total energy : -143.7996356 Eh change -0.4844550E-04 Eh gradient norm : 0.0011457 Eh/α predicted -0.2409045E-04 ( -50.27%) displ. norm : 0.2622932 α lambda -0.2756034E-04 maximum displ.: 0.1428192 α in ANC's #5, #3, #6, ... ........................................................................ .............................. CYCLE 159 .............................. ........................................................................ 1 -145.9115585 -0.145912E+03 0.386E-02 0.25 0.0 T 2 -145.9115561 0.241209E-05 0.328E-02 0.25 1.0 T 3 -145.9115553 0.833981E-06 0.353E-02 0.25 1.0 T 4 -145.9115593 -0.397203E-05 0.941E-03 0.25 1.1 T 5 -145.9115617 -0.248132E-05 0.245E-03 0.25 4.1 T 6 -145.9115618 -0.723619E-07 0.120E-03 0.25 8.5 T 7 -145.9115618 0.205173E-08 0.747E-04 0.25 13.6 T 8 -145.9115618 -0.802709E-08 0.313E-04 0.25 32.4 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.047 sec * total energy : -143.7996674 Eh change -0.3175394E-04 Eh gradient norm : 0.0015848 Eh/α predicted -0.1420307E-04 ( -55.27%) displ. norm : 0.2273141 α lambda -0.2660366E-04 maximum displ.: 0.1289316 α in ANC's #5, #3, #6, ... ........................................................................ .............................. CYCLE 160 .............................. ........................................................................ 1 -145.9122131 -0.145912E+03 0.311E-02 0.25 0.0 T 2 -145.9122134 -0.240290E-06 0.215E-02 0.25 1.0 T 3 -145.9122108 0.257387E-05 0.305E-02 0.25 1.0 T 4 -145.9122139 -0.304842E-05 0.364E-03 0.25 2.8 T 5 -145.9122143 -0.459413E-06 0.153E-03 0.25 6.6 T 6 -145.9122143 -0.160737E-07 0.103E-03 0.25 9.9 T 7 -145.9122143 -0.113543E-07 0.479E-04 0.25 21.2 T 8 -145.9122143 -0.300597E-08 0.192E-04 0.25 52.9 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.047 sec * total energy : -143.7997010 Eh change -0.3363089E-04 Eh gradient norm : 0.0016211 Eh/α predicted -0.1361037E-04 ( -59.53%) displ. norm : 0.2934644 α lambda -0.4009078E-04 maximum displ.: 0.1708698 α in ANC's #5, #3, #6, ... ........................................................................ .............................. CYCLE 161 .............................. ........................................................................ 1 -145.9126609 -0.145913E+03 0.413E-02 0.25 0.0 T 2 -145.9126618 -0.932069E-06 0.284E-02 0.25 1.0 T 3 -145.9126571 0.473562E-05 0.390E-02 0.25 1.0 T 4 -145.9126632 -0.606075E-05 0.605E-03 0.25 1.7 T 5 -145.9126642 -0.108474E-05 0.301E-03 0.25 3.4 T 6 -145.9126643 -0.682649E-07 0.114E-03 0.25 8.9 T 7 -145.9126643 -0.105828E-07 0.112E-03 0.25 9.1 T 8 -145.9126643 -0.702136E-08 0.336E-04 0.25 30.2 T 9 -145.9126643 -0.120596E-08 0.166E-04 0.25 61.3 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.047 sec * total energy : -143.7997519 Eh change -0.5094457E-04 Eh gradient norm : 0.0011670 Eh/α predicted -0.2081453E-04 ( -59.14%) displ. norm : 0.4691778 α lambda -0.5926502E-04 maximum displ.: 0.2792549 α in ANC's #5, #3, #6, ... ........................................................................ .............................. CYCLE 162 .............................. ........................................................................ 1 -145.9116698 -0.145912E+03 0.658E-02 0.24 0.0 T 2 -145.9116753 -0.553256E-05 0.424E-02 0.25 1.0 T 3 -145.9116598 0.154726E-04 0.657E-02 0.24 1.0 T 4 -145.9116778 -0.179336E-04 0.845E-03 0.24 1.2 T 5 -145.9116809 -0.310950E-05 0.443E-03 0.24 2.3 T 6 -145.9116810 -0.162883E-06 0.265E-03 0.24 3.8 T 7 -145.9116811 -0.570045E-07 0.152E-03 0.24 6.7 T 8 -145.9116811 -0.256146E-07 0.461E-04 0.24 22.0 T 9 -145.9116811 -0.279320E-08 0.241E-04 0.24 42.2 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.047 sec * total energy : -143.7998217 Eh change -0.6979662E-04 Eh gradient norm : 0.0012431 Eh/α predicted -0.3253482E-04 ( -53.39%) displ. norm : 0.4133397 α lambda -0.4367543E-04 maximum displ.: 0.2551565 α in ANC's #5, #3, #6, ... ........................................................................ .............................. CYCLE 163 .............................. ........................................................................ 1 -145.9115512 -0.145912E+03 0.568E-02 0.24 0.0 T 2 -145.9115554 -0.423179E-05 0.354E-02 0.24 1.0 T 3 -145.9115376 0.177998E-04 0.570E-02 0.24 1.0 T 4 -145.9115569 -0.192465E-04 0.801E-03 0.24 1.3 T 5 -145.9115598 -0.297636E-05 0.417E-03 0.24 2.4 T 6 -145.9115599 -0.949569E-07 0.226E-03 0.24 4.5 T 7 -145.9115600 -0.451144E-07 0.105E-03 0.24 9.6 T 8 -145.9115600 -0.216930E-07 0.302E-04 0.24 33.6 T 9 -145.9115600 -0.266439E-08 0.168E-04 0.24 60.4 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.047 sec * total energy : -143.7998793 Eh change -0.5750975E-04 Eh gradient norm : 0.0018633 Eh/α predicted -0.2349868E-04 ( -59.14%) displ. norm : 0.4264805 α lambda -0.4810415E-04 maximum displ.: 0.2715281 α in ANC's #5, #3, #6, ... ........................................................................ .............................. CYCLE 164 .............................. ........................................................................ 1 -145.9118641 -0.145912E+03 0.561E-02 0.24 0.0 T 2 -145.9118663 -0.220558E-05 0.375E-02 0.24 1.0 T 3 -145.9118392 0.270247E-04 0.656E-02 0.24 1.0 T 4 -145.9118688 -0.295467E-04 0.989E-03 0.24 1.0 T 5 -145.9118734 -0.462765E-05 0.348E-03 0.24 2.9 T 6 -145.9118734 -0.130852E-07 0.219E-03 0.24 4.6 T 7 -145.9118735 -0.372474E-07 0.122E-03 0.24 8.3 T 8 -145.9118735 -0.290561E-07 0.504E-04 0.24 20.1 T 9 -145.9118735 -0.271436E-08 0.190E-04 0.24 53.4 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.047 sec * total energy : -143.7999365 Eh change -0.5723844E-04 Eh gradient norm : 0.0020142 Eh/α predicted -0.2599741E-04 ( -54.58%) displ. norm : 0.1591870 α lambda -0.3268291E-04 maximum displ.: 0.1065736 α in ANC's #5, #3, #2, ... ........................................................................ .............................. CYCLE 165 .............................. ........................................................................ 1 -145.9125699 -0.145913E+03 0.211E-02 0.24 0.0 T 2 -145.9125671 0.273503E-05 0.227E-02 0.24 1.0 T 3 -145.9125706 -0.347865E-05 0.154E-02 0.24 1.0 T 4 -145.9125706 0.258681E-07 0.987E-03 0.24 1.0 T 5 -145.9125718 -0.120411E-05 0.213E-03 0.24 4.8 T 6 -145.9125719 -0.709832E-07 0.924E-04 0.24 11.0 T 7 -145.9125719 -0.130324E-07 0.552E-04 0.24 18.4 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.047 sec * total energy : -143.7999665 Eh change -0.3001860E-04 Eh gradient norm : 0.0010711 Eh/α predicted -0.1675795E-04 ( -44.17%) displ. norm : 0.2851789 α lambda -0.4560212E-04 maximum displ.: 0.1936173 α in ANC's #5, #3, #2, ... ........................................................................ .............................. CYCLE 166 .............................. ........................................................................ 1 -145.9135526 -0.145914E+03 0.380E-02 0.25 0.0 T 2 -145.9135422 0.103592E-04 0.438E-02 0.24 1.0 T 3 -145.9135561 -0.138541E-04 0.242E-02 0.24 1.0 T 4 -145.9135566 -0.595580E-06 0.206E-02 0.24 1.0 T 5 -145.9135588 -0.212191E-05 0.309E-03 0.24 3.3 T 6 -145.9135589 -0.167549E-06 0.172E-03 0.24 5.9 T 7 -145.9135590 -0.354185E-07 0.814E-04 0.24 12.5 T 8 -145.9135590 0.540666E-09 0.481E-04 0.24 21.1 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.047 sec * total energy : -143.8000243 Eh change -0.5774151E-04 Eh gradient norm : 0.0011638 Eh/α predicted -0.2362825E-04 ( -59.08%) displ. norm : 0.3111787 α lambda -0.4148061E-04 maximum displ.: 0.2141763 α in ANC's #5, #3, #2, ... ........................................................................ .............................. CYCLE 167 .............................. ........................................................................ 1 -145.9124742 -0.145912E+03 0.412E-02 0.25 0.0 T 2 -145.9124682 0.608908E-05 0.434E-02 0.24 1.0 T 3 -145.9124767 -0.851184E-05 0.251E-02 0.25 1.0 T 4 -145.9124765 0.135992E-06 0.227E-02 0.25 1.0 T 5 -145.9124793 -0.281021E-05 0.255E-03 0.25 4.0 T 6 -145.9124795 -0.141899E-06 0.157E-03 0.25 6.5 T 7 -145.9124795 -0.256328E-07 0.947E-04 0.25 10.7 T 8 -145.9124795 -0.332457E-08 0.400E-04 0.25 25.4 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.047 sec * total energy : -143.8000765 Eh change -0.5223249E-04 Eh gradient norm : 0.0010163 Eh/α predicted -0.2163634E-04 ( -58.58%) displ. norm : 0.2542493 α lambda -0.3237660E-04 maximum displ.: 0.1773633 α in ANC's #5, #3, #2, ... ........................................................................ .............................. CYCLE 168 .............................. ........................................................................ 1 -145.9126655 -0.145913E+03 0.320E-02 0.25 0.0 T 2 -145.9126609 0.454587E-05 0.368E-02 0.25 1.0 T 3 -145.9126675 -0.656529E-05 0.178E-02 0.25 1.0 T 4 -145.9126670 0.536162E-06 0.184E-02 0.25 1.0 T 5 -145.9126687 -0.170240E-05 0.184E-03 0.25 5.5 T 6 -145.9126687 -0.827204E-07 0.130E-03 0.25 7.8 T 7 -145.9126688 -0.162861E-07 0.596E-04 0.25 17.0 T 8 -145.9126688 -0.340293E-09 0.327E-04 0.25 31.0 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.047 sec * total energy : -143.8001192 Eh change -0.4267211E-04 Eh gradient norm : 0.0011102 Eh/α predicted -0.1665613E-04 ( -60.97%) displ. norm : 0.2498784 α lambda -0.3327904E-04 maximum displ.: 0.1743790 α in ANC's #5, #3, #2, ... ........................................................................ .............................. CYCLE 169 .............................. ........................................................................ 1 -145.9131445 -0.145913E+03 0.303E-02 0.25 0.0 T 2 -145.9131422 0.230874E-05 0.316E-02 0.25 1.0 T 3 -145.9131456 -0.341948E-05 0.175E-02 0.25 1.0 T 4 -145.9131451 0.517930E-06 0.163E-02 0.25 1.0 T 5 -145.9131467 -0.157048E-05 0.144E-03 0.25 7.0 T 6 -145.9131467 -0.512977E-07 0.119E-03 0.25 8.6 T 7 -145.9131467 -0.136156E-07 0.553E-04 0.25 18.4 T 8 -145.9131467 -0.213035E-08 0.225E-04 0.25 45.2 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.047 sec * total energy : -143.8001659 Eh change -0.4671718E-04 Eh gradient norm : 0.0008745 Eh/α predicted -0.1710298E-04 ( -63.39%) displ. norm : 0.3251882 α lambda -0.4668406E-04 maximum displ.: 0.2243825 α in ANC's #5, #3, #2, ... ........................................................................ .............................. CYCLE 170 .............................. ........................................................................ 1 -145.9127129 -0.145913E+03 0.374E-02 0.25 0.0 T 2 -145.9127109 0.203969E-05 0.351E-02 0.25 1.0 T 3 -145.9127135 -0.263286E-05 0.236E-02 0.25 1.0 T 4 -145.9127135 0.267851E-07 0.182E-02 0.25 1.0 T 5 -145.9127154 -0.194317E-05 0.159E-03 0.25 6.4 T 6 -145.9127155 -0.604191E-07 0.134E-03 0.25 7.6 T 7 -145.9127155 -0.143311E-07 0.629E-04 0.25 16.1 T 8 -145.9127155 -0.429085E-08 0.259E-04 0.25 39.2 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.047 sec * total energy : -143.8002288 Eh change -0.6293490E-04 Eh gradient norm : 0.0009077 Eh/α predicted -0.2444264E-04 ( -61.16%) displ. norm : 0.4201637 α lambda -0.5686742E-04 maximum displ.: 0.2883326 α in ANC's #5, #3, #2, ... ........................................................................ .............................. CYCLE 171 .............................. ........................................................................ 1 -145.9125724 -0.145913E+03 0.458E-02 0.25 0.0 T 2 -145.9125718 0.623865E-06 0.365E-02 0.25 1.0 T 3 -145.9125718 -0.404196E-07 0.327E-02 0.25 1.0 T 4 -145.9125737 -0.187358E-05 0.154E-02 0.25 1.0 T 5 -145.9125753 -0.160293E-05 0.219E-03 0.25 4.6 T 6 -145.9125754 -0.948259E-07 0.129E-03 0.25 7.9 T 7 -145.9125754 -0.618979E-08 0.983E-04 0.25 10.3 T 8 -145.9125754 -0.878060E-08 0.240E-04 0.25 42.3 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.047 sec * total energy : -143.8003042 Eh change -0.7535275E-04 Eh gradient norm : 0.0008624 Eh/α predicted -0.3066906E-04 ( -59.30%) displ. norm : 0.5376851 α lambda -0.6322379E-04 maximum displ.: 0.3677707 α in ANC's #5, #2, #3, ... ........................................................................ .............................. CYCLE 172 .............................. ........................................................................ 1 -145.9117897 -0.145912E+03 0.564E-02 0.25 0.0 T 2 -145.9117893 0.366351E-06 0.413E-02 0.25 1.0 T 3 -145.9117848 0.452448E-05 0.453E-02 0.25 1.0 T 4 -145.9117914 -0.657750E-05 0.202E-02 0.25 1.0 T 5 -145.9117939 -0.248125E-05 0.310E-03 0.25 3.3 T 6 -145.9117941 -0.197955E-06 0.129E-03 0.25 7.9 T 7 -145.9117941 -0.244890E-08 0.123E-03 0.25 8.2 T 8 -145.9117941 -0.105986E-07 0.338E-04 0.25 30.1 T 9 -145.9117941 -0.180060E-08 0.160E-04 0.25 63.4 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.047 sec * total energy : -143.8003826 Eh change -0.7839986E-04 Eh gradient norm : 0.0011097 Eh/α predicted -0.3567577E-04 ( -54.50%) displ. norm : 0.6510469 α lambda -0.6006138E-04 maximum displ.: 0.4450032 α in ANC's #5, #2, #3, ... ........................................................................ .............................. CYCLE 173 .............................. ........................................................................ 1 -145.9110524 -0.145911E+03 0.675E-02 0.25 0.0 T 2 -145.9110535 -0.112157E-05 0.460E-02 0.25 1.0 T 3 -145.9110430 0.104731E-04 0.587E-02 0.25 1.0 T 4 -145.9110558 -0.127833E-04 0.164E-02 0.25 1.0 T 5 -145.9110579 -0.210938E-05 0.358E-03 0.25 2.8 T 6 -145.9110581 -0.183270E-06 0.131E-03 0.25 7.7 T 7 -145.9110581 -0.220098E-09 0.170E-03 0.25 6.0 T 8 -145.9110581 -0.176648E-07 0.292E-04 0.25 34.7 T 9 -145.9110581 -0.182058E-08 0.148E-04 0.25 68.8 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.047 sec * total energy : -143.8004414 Eh change -0.5881718E-04 Eh gradient norm : 0.0017786 Eh/α predicted -0.3569002E-04 ( -39.32%) displ. norm : 0.2969588 α lambda -0.2376923E-04 maximum displ.: 0.1997965 α in ANC's #5, #2, #3, ... ........................................................................ .............................. CYCLE 174 .............................. ........................................................................ 1 -145.9129550 -0.145913E+03 0.310E-02 0.25 0.0 T 2 -145.9129541 0.940965E-06 0.210E-02 0.25 1.0 T 3 -145.9129425 0.115979E-04 0.345E-02 0.26 1.0 T 4 -145.9129551 -0.125959E-04 0.101E-02 0.25 1.0 T 5 -145.9129568 -0.174585E-05 0.178E-03 0.25 5.7 T 6 -145.9129569 -0.748225E-07 0.689E-04 0.25 14.7 T 7 -145.9129569 -0.320011E-08 0.589E-04 0.25 17.3 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.047 sec * total energy : -143.8004654 Eh change -0.2399601E-04 Eh gradient norm : 0.0010346 Eh/α predicted -0.1235137E-04 ( -48.53%) displ. norm : 0.2195723 α lambda -0.1751610E-04 maximum displ.: 0.1399179 α in ANC's #5, #2, #3, ... ........................................................................ .............................. CYCLE 175 .............................. ........................................................................ 1 -145.9140151 -0.145914E+03 0.265E-02 0.26 0.0 T 2 -145.9140146 0.409135E-06 0.222E-02 0.26 1.0 T 3 -145.9140147 -0.528128E-07 0.204E-02 0.25 1.0 T 4 -145.9140156 -0.861468E-06 0.556E-03 0.26 1.8 T 5 -145.9140161 -0.593179E-06 0.162E-03 0.26 6.3 T 6 -145.9140162 -0.261953E-07 0.583E-04 0.26 17.4 T 7 -145.9140162 -0.107329E-08 0.652E-04 0.26 15.6 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.047 sec * total energy : -143.8004839 Eh change -0.1857038E-04 Eh gradient norm : 0.0008784 Eh/α predicted -0.8947071E-05 ( -51.82%) displ. norm : 0.1914077 α lambda -0.1541606E-04 maximum displ.: 0.1071901 α in ANC's #5, #2, #3, ... ........................................................................ .............................. CYCLE 176 .............................. ........................................................................ 1 -145.9137488 -0.145914E+03 0.255E-02 0.26 0.0 T 2 -145.9137475 0.135572E-05 0.199E-02 0.25 1.0 T 3 -145.9137462 0.122383E-05 0.230E-02 0.26 1.0 T 4 -145.9137495 -0.325164E-05 0.117E-02 0.26 1.0 T 5 -145.9137507 -0.121759E-05 0.239E-03 0.26 4.3 T 6 -145.9137508 -0.924616E-07 0.620E-04 0.26 16.4 T 7 -145.9137508 -0.135000E-08 0.524E-04 0.26 19.4 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.047 sec * total energy : -143.8004986 Eh change -0.1465368E-04 Eh gradient norm : 0.0012138 Eh/α predicted -0.7835979E-05 ( -46.53%) displ. norm : 0.1860258 α lambda 0.5266722E-05 maximum displ.: 0.1043492 α in ANC's #5, #2, #3, ... ........................................................................ .............................. CYCLE 177 .............................. ........................................................................ 1 -145.9132212 -0.145913E+03 0.248E-02 0.26 0.0 T 2 -145.9132200 0.112732E-05 0.191E-02 0.26 1.0 T 3 -145.9132188 0.128155E-05 0.223E-02 0.26 1.0 T 4 -145.9132218 -0.305838E-05 0.115E-02 0.26 1.0 T 5 -145.9132229 -0.110679E-05 0.235E-03 0.26 4.3 T 6 -145.9132230 -0.865968E-07 0.608E-04 0.26 16.7 T 7 -145.9132230 -0.119132E-08 0.516E-04 0.26 19.7 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.047 sec * total energy : -143.8004957 Eh change 0.2935500E-05 Eh gradient norm : 0.0028830 Eh/α predicted 0.2669388E-05 ( -9.07%) displ. norm : 0.0803861 α lambda -0.1296161E-04 maximum displ.: 0.0563310 α in ANC's #5, #3, #2, ... ........................................................................ .............................. CYCLE 178 .............................. ........................................................................ 1 -145.9136555 -0.145914E+03 0.115E-02 0.26 0.0 T 2 -145.9136531 0.243584E-05 0.154E-02 0.26 1.0 T 3 -145.9136567 -0.358841E-05 0.749E-03 0.26 1.4 T 4 -145.9136553 0.138501E-05 0.674E-03 0.26 1.5 T 5 -145.9136568 -0.150244E-05 0.205E-03 0.26 5.0 T 6 -145.9136568 -0.671207E-07 0.656E-04 0.26 15.5 T 7 -145.9136568 -0.558259E-09 0.339E-04 0.26 30.0 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.047 sec * total energy : -143.8005048 Eh change -0.9091360E-05 Eh gradient norm : 0.0008889 Eh/α predicted -0.6523429E-05 ( -28.25%) displ. norm : 0.1037652 α lambda -0.7846229E-05 maximum displ.: 0.0745506 α in ANC's #5, #3, #2, ... ........................................................................ .............................. CYCLE 179 .............................. ........................................................................ 1 -145.9137677 -0.145914E+03 0.137E-02 0.26 0.0 T 2 -145.9137667 0.105340E-05 0.100E-02 0.26 1.0 T 3 -145.9137633 0.342647E-05 0.175E-02 0.25 1.0 T 4 -145.9137663 -0.307635E-05 0.613E-03 0.25 1.7 T 5 -145.9137684 -0.211234E-05 0.148E-03 0.26 6.9 T 6 -145.9137685 -0.352182E-07 0.472E-04 0.26 21.5 T 7 -145.9137685 -0.114031E-08 0.226E-04 0.26 44.9 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.047 sec * total energy : -143.8005119 Eh change -0.7181799E-05 Eh gradient norm : 0.0009494 Eh/α predicted -0.3946075E-05 ( -45.05%) displ. norm : 0.0623359 α lambda -0.5119952E-05 maximum displ.: 0.0390568 α in ANC's #5, #7, #3, ... ........................................................................ .............................. CYCLE 180 .............................. ........................................................................ 1 -145.9136497 -0.145914E+03 0.931E-03 0.25 0.0 T 2 -145.9136495 0.174821E-06 0.746E-03 0.26 1.4 T 3 -145.9136494 0.121217E-06 0.793E-03 0.25 1.3 T 4 -145.9136498 -0.382830E-06 0.361E-03 0.26 2.8 T 5 -145.9136499 -0.834139E-07 0.750E-04 0.26 13.5 T 6 -145.9136499 -0.629802E-08 0.237E-04 0.26 42.8 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.047 sec * total energy : -143.8005183 Eh change -0.6412931E-05 Eh gradient norm : 0.0011118 Eh/α predicted -0.2566177E-05 ( -59.98%) displ. norm : 0.1124835 α lambda -0.8940071E-05 maximum displ.: 0.0624078 α in ANC's #5, #7, #3, ... ........................................................................ .............................. CYCLE 181 .............................. ........................................................................ 1 -145.9133936 -0.145913E+03 0.182E-02 0.25 0.0 T 2 -145.9133932 0.338573E-06 0.164E-02 0.25 1.0 T 3 -145.9133935 -0.261963E-06 0.144E-02 0.25 1.0 T 4 -145.9133942 -0.672362E-06 0.366E-03 0.25 2.8 T 5 -145.9133943 -0.155737E-06 0.110E-03 0.25 9.2 T 6 -145.9133943 -0.227681E-08 0.744E-04 0.25 13.6 T 7 -145.9133943 -0.916626E-08 0.411E-04 0.25 24.7 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.047 sec * total energy : -143.8005277 Eh change -0.9300891E-05 Eh gradient norm : 0.0006071 Eh/α predicted -0.4500017E-05 ( -51.62%) displ. norm : 0.1005691 α lambda -0.5951918E-05 maximum displ.: 0.0641408 α in ANC's #7, #2, #5, ... ........................................................................ .............................. CYCLE 182 .............................. ........................................................................ 1 -145.9132283 -0.145913E+03 0.159E-02 0.25 0.0 T 2 -145.9132282 0.144738E-06 0.116E-02 0.25 1.0 T 3 -145.9132273 0.874205E-06 0.145E-02 0.25 1.0 T 4 -145.9132285 -0.121913E-05 0.522E-03 0.25 1.9 T 5 -145.9132287 -0.144927E-06 0.813E-04 0.25 12.5 T 6 -145.9132287 -0.548826E-08 0.533E-04 0.25 19.0 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.047 sec * total energy : -143.8005345 Eh change -0.6871856E-05 Eh gradient norm : 0.0004926 Eh/α predicted -0.2991083E-05 ( -56.47%) displ. norm : 0.1053999 α lambda -0.5629493E-05 maximum displ.: 0.0664008 α in ANC's #7, #2, #4, ... ........................................................................ .............................. CYCLE 183 .............................. ........................................................................ 1 -145.9132657 -0.145913E+03 0.157E-02 0.25 0.0 T 2 -145.9132656 0.192082E-07 0.110E-02 0.25 1.0 T 3 -145.9132649 0.719075E-06 0.138E-02 0.25 1.0 T 4 -145.9132658 -0.890318E-06 0.474E-03 0.25 2.1 T 5 -145.9132659 -0.131047E-06 0.601E-04 0.25 16.9 T 6 -145.9132660 -0.196297E-08 0.446E-04 0.25 22.8 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.047 sec * total energy : -143.8005417 Eh change -0.7215260E-05 Eh gradient norm : 0.0004956 Eh/α predicted -0.2833574E-05 ( -60.73%) displ. norm : 0.1690572 α lambda -0.8796272E-05 maximum displ.: 0.1019778 α in ANC's #7, #2, #4, ... * RMSD in coord.: 0.6215151 α energy gain -0.1166635E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9782901537560434E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010083 0.010152 0.010273 0.010406 0.010520 0.010544 0.010773 0.010815 0.010966 0.011202 0.011428 Highest eigenvalues 2.160034 2.163121 2.237387 2.247329 2.248301 2.456390 ........................................................................ .............................. CYCLE 184 .............................. ........................................................................ 1 -145.9131973 -0.145913E+03 0.243E-02 0.25 0.0 T 2 -145.9131974 -0.816724E-07 0.165E-02 0.25 1.0 T 3 -145.9131959 0.151068E-05 0.211E-02 0.25 1.0 T 4 -145.9131976 -0.174514E-05 0.617E-03 0.25 1.6 T 5 -145.9131979 -0.302550E-06 0.835E-04 0.25 12.2 T 6 -145.9131979 -0.799798E-08 0.553E-04 0.25 18.4 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.047 sec * total energy : -143.8005520 Eh change -0.1030583E-04 Eh gradient norm : 0.0004894 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0164570 α lambda -0.3007204E-06 maximum displ.: 0.0075297 α in ANC's #2, #13, #6, ... ........................................................................ .............................. CYCLE 185 .............................. ........................................................................ 1 -145.9138197 -0.145914E+03 0.554E-03 0.25 0.0 T 2 -145.9138197 0.301911E-07 0.627E-03 0.25 1.6 T 3 -145.9138198 -0.129956E-06 0.289E-03 0.25 3.5 T 4 -145.9138198 -0.292050E-08 0.203E-03 0.25 5.0 T 5 -145.9138198 -0.265416E-07 0.361E-04 0.25 28.1 T 6 -145.9138198 -0.138635E-08 0.255E-04 0.25 39.8 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.047 sec * total energy : -143.8005537 Eh change -0.1607366E-05 Eh gradient norm : 0.0006004 Eh/α predicted -0.1115336E-05 ( -30.61%) displ. norm : 0.0611448 α lambda -0.7156642E-05 maximum displ.: 0.0276682 α in ANC's #2, #6, #13, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 185 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0637903 Eh -40.0290 kcal/mol total RMSD : 2.7298504 a0 1.4446 Å total power (kW/mol): -0.9053047 (step) -4.8646 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 34.429 sec optimizer setup ... 0 min, 0.001 sec ( 0.003%) model hessian ... 0 min, 1.468 sec ( 4.263%) ANC generation ... 0 min, 0.074 sec ( 0.215%) coordinate transformation ... 0 min, 0.014 sec ( 0.039%) single point calculation ... 0 min, 32.622 sec ( 94.752%) optimization log ... 0 min, 0.088 sec ( 0.256%) hessian update ... 0 min, 0.015 sec ( 0.042%) rational function ... 0 min, 0.083 sec ( 0.240%) ================ final structure: ================ 97 xtb: 6.5.1 (b24c23e) N -3.08138179148045 2.33862677113316 3.63333723699893 Mo -3.64818987398666 4.08434155725406 4.39503551710490 N -4.76756095385849 3.34744405370983 5.82109170551278 C -4.07794980017773 2.93927293734516 7.03531622419244 C -2.69242708001880 2.40155056310274 6.67718042975355 N -2.04003536080499 3.35201128805024 5.77195392870821 C -1.05181008312683 2.68722266937095 4.92078492297354 C -1.76911512596433 1.80643861963029 3.89317819465023 C -1.41401167864452 4.45382557046164 6.51651064483670 C -1.72571078930505 5.75992590789572 5.76102807380266 N -3.12255393974491 5.71665497163258 5.42730750432353 H -1.17197654490769 1.77059478841021 2.96304008461857 H -1.84081633743991 0.76903534697273 4.25894860469736 H -0.48725519566486 3.46403240366619 4.39901918616659 H -0.35324661302252 2.09142433645828 5.52477503222193 H -1.46562301527030 6.62367704132428 6.38457264096218 H -1.12764588256728 5.81021470703320 4.84361836591078 H -1.86867773495504 4.51977644234741 7.50787712438249 H -0.33737999699587 4.29463269146784 6.63562158597684 H -4.63122297250478 2.15003346477416 7.56495583394750 H -3.98036014021588 3.79052443004515 7.72662430943374 H -2.82127276906218 1.45469758103096 6.14942028701157 H -2.08355373205561 2.22608208484052 7.57384217018014 C -3.85691981474669 1.45710370859375 2.80494247450181 C -4.45426848574632 0.26835090129829 3.59525280402746 C -5.91587271056348 -0.00089778022008 3.20637648204139 C -6.05860065503766 -0.22323542474534 1.73383143431956 N -6.45473691011871 0.81222249601268 1.02398110401537 C -6.55514522806914 0.66834689345830 -0.30239362788509 N -6.29655668829063 -0.39877342928973 -0.99731374394706 C -5.89388393232164 -1.49242376755430 -0.30884116318455 C -5.60596289660540 -2.67838936965738 -1.01308295008196 C -5.20060128271491 -3.79374159774945 -0.33334657193674 C -5.07148382472364 -3.77143572015676 1.06484382056044 C -5.34403118152882 -2.63411125455213 1.77475159616951 C -5.75751542130969 -1.46327928565615 1.10747542255731 C -3.95455562894460 6.37679500552750 6.39868868049430 C -4.09390370499743 7.89397954759163 6.17136706986967 C -4.73759329738965 8.22950034564072 4.81962951201464 C -6.02564189039961 7.47918515282582 4.65482432244461 N -7.08925343343891 8.01521608609163 5.25764183161304 C -8.22751767414500 7.34897017185839 5.19375298523650 N -8.44653573749970 6.19891453037848 4.59577586429499 C -7.39665302118712 5.63645035081003 3.96601464877396 C -7.60088393918709 4.44036954330045 3.23745443600020 C -6.56792298871289 3.87218568519755 2.53509035861366 C -5.28179424874238 4.43682466438242 2.53552679052543 C -5.01871601407185 5.64054616457472 3.26078635248255 C -6.11224286724255 6.25005901574148 3.97388170983263 C -6.14578628069689 2.94005456852833 5.86398661126592 C -7.00864159310986 3.69030676274815 6.89828933538689 C -8.28954230169093 2.91134878012200 7.23264117857873 C -9.17240399253039 2.76937106985927 6.03161575274077 N -8.96566980968636 1.70581358805301 5.28356970289341 C -9.72971633097715 1.54461668096439 4.19858010874933 N -10.69199476211904 2.31814824031325 3.79151081761127 C -10.94169377935877 3.42197449046512 4.53432853788465 C -11.97446148353543 4.29325105476709 4.13637900036676 C -12.24215156938136 5.41245426567244 4.87369741886294 C -11.49566562792344 5.70338718700218 6.02617947995314 C -10.48367297835476 4.87876358775664 6.43201851099771 C -10.18086059240033 3.71347787029291 5.70108270329829 H -3.24279959402216 1.07356415107834 1.97074838434541 H -4.68582262101730 2.01744237996701 2.37520126309620 H -4.43925313156531 0.52280152284917 4.65731492173235 H -3.85619256789083 -0.63115056505264 3.43985887139058 H -6.28700299757783 -0.86610273323484 3.75758562706349 H -6.51643467666716 0.86808222703430 3.47909794234472 H -6.88506608422218 1.54612563493606 -0.84640044014749 H -5.71984680806634 -2.67035543827112 -2.08568050346316 H -4.98074180204009 -4.70459157674088 -0.87004662076370 H -4.75537000600959 -4.66658894214734 1.57928517347105 H -5.24799800536566 -2.62883966594026 2.84908903624904 H -4.95538865892945 5.93449138976701 6.36116375046453 H -3.55602678798571 6.23529840133808 7.41766390821870 H -3.11279275151760 8.37016688365041 6.22270828686359 H -4.71764059889362 8.29949589359991 6.97054601748244 H -4.95237268493845 9.29933842835390 4.79192223463063 H -4.04112630065508 7.98347551227631 4.01858515433879 H -9.07702780336116 7.79979956150333 5.69444164933007 H -8.59762108523253 4.03041109520953 3.20388439699010 H -6.76145549517961 2.99267178239988 1.93205815631920 H -4.63057946498524 4.18611171431189 1.69854086195371 H -4.31676313549096 6.34256935050307 2.80843779195997 H -6.20799103289245 1.86407007040385 6.10358611328277 H -6.58884424162028 3.07991233769244 4.87744352456458 H -6.44233386451376 3.82511898169571 7.82202888850059 H -7.26733072117055 4.67844339797685 6.51133100204003 H -8.01272800173774 1.90948291466755 7.56703723183157 H -8.82351961689417 3.41580236947130 8.03784217903685 H -9.52171660001793 0.66368931867134 3.60190695672224 H -12.52893607464388 4.04777573800244 3.24382272122266 H -13.03201835395276 6.08448772277007 4.57177895529686 H -11.72623714923853 6.59395637577422 6.59197359252669 H -9.90944843970267 5.12320517923300 7.31200763579961 N -2.45418330662311 4.66276200999463 3.08683147816648 N -1.69274454405007 4.89341156812938 2.28616344674805 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9872 N1-C8=1.4397 N1-C24=1.4369 Mo2-N1=1.9872 Mo2-N3=1.9569 Mo2-N6=2.2402 Mo2-N11=2.0016 Mo2-C47=2.5001 Mo2-C48=2.3636 Mo2-N96=1.8632 N3-Mo2=1.9569 N3-C4=1.4548 N3-C50=1.4378 C4-N3=1.4548 C4-C5=1.5288 C4-H20=1.0998 C4-H21=1.1009 C5-C4=1.5288 C5-N6=1.4658 C5-H22=1.0916 C5-H23=1.0980 N6-Mo2=2.2402 N6-C5=1.4658 N6-C7=1.4639 N6-C9=1.4698 C7-N6=1.4639 C7-C8=1.5318 C7-H14=1.0929 C7-H15=1.0990 C8-N1=1.4397 C8-C7=1.5318 C8-H12=1.1059 C8-H13=1.1023 C9-N6=1.4698 C9-C10=1.5407 C9-H18=1.0926 C9-H19=1.0948 C10-C9=1.5407 C10-N11=1.4368 C10-H16=1.0966 C10-H17=1.0963 N11-Mo2=2.0016 N11-C10=1.4368 N11-C37=1.4393 H12-C8=1.1059 H13-C8=1.1023 H14-C7=1.0929 H15-C7=1.0990 H16-C10=1.0966 H17-C10=1.0963 H18-C9=1.0926 H19-C9=1.0948 H20-C4=1.0998 H21-C4=1.1009 H22-C5=1.0916 H23-C5=1.0980 C24-N1=1.4369 C24-C25=1.5474 C24-H63=1.1046 C24-H64=1.0889 C25-C24=1.5474 C25-C26=1.5362 C25-H65=1.0922 C25-H66=1.0913 C26-C25=1.5362 C26-C27=1.4961 C26-H67=1.0909 C26-H68=1.0910 C27-C26=1.4961 C27-N28=1.3164 C27-C36=1.4215 N28-C27=1.3164 N28-C29=1.3379 C29-N28=1.3379 C29-N30=1.2994 C29-H69=1.0841 N30-C29=1.2994 N30-C31=1.3536 C31-N30=1.3536 C31-C32=1.4090 C31-C36=1.4232 C32-C31=1.4090 C32-C33=1.3676 C32-H70=1.0787 C33-C32=1.3676 C33-C34=1.4043 C33-H71=1.0798 C34-C33=1.4043 C34-C35=1.3681 C34-H72=1.0798 C35-C34=1.3681 C35-C36=1.4096 C35-H73=1.0786 C36-C27=1.4215 C36-C31=1.4232 C36-C35=1.4096 C37-N11=1.4393 C37-C38=1.5404 C37-H74=1.0949 C37-H75=1.1032 C38-C37=1.5404 C38-C39=1.5343 C38-H76=1.0918 C38-H77=1.0919 C39-C38=1.5343 C39-C40=1.4997 C39-H78=1.0915 C39-H79=1.0896 C40-C39=1.4997 C40-N41=1.3349 C40-C49=1.4078 N41-C40=1.3349 N41-C42=1.3205 C42-N41=1.3205 C42-N43=1.3146 C42-H80=1.0843 N43-C42=1.3146 N43-C44=1.3473 C44-N43=1.3473 C44-C45=1.4153 C44-C49=1.4235 C45-C44=1.4153 C45-C46=1.3723 C45-H81=1.0783 C46-C45=1.3723 C46-C47=1.4046 C46-H82=1.0838 C47-Mo2=2.5001 C47-C46=1.4046 C47-C48=1.4297 C47-H83=1.0897 C48-Mo2=2.3636 C48-C47=1.4297 C48-C49=1.4408 C48-H84=1.0910 C49-C40=1.4078 C49-C44=1.4235 C49-C48=1.4408 C50-N3=1.4378 C50-C51=1.5418 C50-H85=1.1041 C50-H86=1.0905 C51-C50=1.5418 C51-C52=1.5360 C51-H87=1.0919 C51-H88=1.0923 C52-C51=1.5360 C52-C53=1.4974 C52-H89=1.0919 C52-H90=1.0899 C53-C52=1.4974 C53-N54=1.3166 C53-C62=1.4204 N54-C53=1.3166 N54-C55=1.3368 C55-N54=1.3368 C55-N56=1.3000 C55-H91=1.0841 N56-C55=1.3000 N56-C57=1.3537 C57-N56=1.3537 C57-C58=1.4086 C57-C62=1.4231 C58-C57=1.4086 C58-C59=1.3667 C58-H92=1.0791 C59-C58=1.3667 C59-C60=1.4036 C59-H93=1.0801 C60-C59=1.4036 C60-C61=1.3671 C60-H94=1.0800 C61-C60=1.3671 C61-C62=1.4085 C61-H95=1.0788 C62-C53=1.4204 C62-C57=1.4231 C62-C61=1.4085 H63-C24=1.1046 H64-C24=1.0889 H65-C25=1.0922 H66-C25=1.0913 H67-C26=1.0909 H68-C26=1.0910 H69-C29=1.0841 H70-C32=1.0787 H71-C33=1.0798 H72-C34=1.0798 H73-C35=1.0786 H74-C37=1.0949 H75-C37=1.1032 H76-C38=1.0918 H77-C38=1.0919 H78-C39=1.0915 H79-C39=1.0896 H80-C42=1.0843 H81-C45=1.0783 H82-C46=1.0838 H83-C47=1.0897 H84-C48=1.0910 H85-C50=1.1041 H86-C50=1.0905 H87-C51=1.0919 H88-C51=1.0923 H89-C52=1.0919 H90-C52=1.0899 H91-C55=1.0841 H92-C58=1.0791 H93-C59=1.0801 H94-C60=1.0800 H95-C61=1.0788 N96-Mo2=1.8632 N96-N97=1.1287 N97-N96=1.1287 C H Rav=1.0907 sigma=0.0077 Rmin=1.0783 Rmax=1.1059 45 C C Rav=1.4493 sigma=0.0627 Rmin=1.3667 Rmax=1.5474 33 N C Rav=1.3798 sigma=0.0624 Rmin=1.2994 Rmax=1.4698 21 N N Rav=1.1287 sigma=0.0000 Rmin=1.1287 Rmax=1.1287 1 Mo C Rav=2.4319 sigma=0.0683 Rmin=2.3636 Rmax=2.5001 2 Mo N Rav=2.0098 sigma=0.1248 Rmin=1.8632 Rmax=2.2402 5 selected bond angles (degree) -------------------- C8-N1-Mo2=121.03 C24-N1-Mo2=127.30 C24-N1-C8=111.67 N3-Mo2-N1= 96.41 N6-Mo2-N1= 75.15 N6-Mo2-N3= 80.77 N11-Mo2-N1=147.05 N11-Mo2-N3= 94.67 N11-Mo2-N6= 76.18 C47-Mo2-N1= 91.44 C47-Mo2-N3=102.79 C47-Mo2-N6=166.48 C47-Mo2-N11=116.12 C48-Mo2-N1=124.04 C48-Mo2-N3=105.42 C48-Mo2-N6=157.89 C48-Mo2-N11= 82.12 C48-Mo2-C47= 34.04 N96-Mo2-N1= 79.68 N96-Mo2-N3=174.32 N96-Mo2-N6= 94.19 N96-Mo2-N11= 86.60 N96-Mo2-C47= 81.53 N96-Mo2-C48= 80.23 C4-N3-Mo2=116.28 C50-N3-Mo2=132.59 C50-N3-C4=110.49 C5-C4-N3=109.44 H20-C4-N3=111.40 H20-C4-C5=108.44 H21-C4-N3=110.44 H21-C4-C5=109.80 H21-C4-H20=107.28 N6-C5-C4=108.66 H22-C5-C4=108.14 H22-C5-N6=108.45 H23-C5-C4=111.56 H23-C5-N6=111.17 H23-C5-H22=108.76 C5-N6-Mo2=105.79 C7-N6-Mo2=106.00 C7-N6-C5=111.41 C9-N6-Mo2=111.84 C9-N6-C5=111.27 C9-N6-C7=110.33 C8-C7-N6=109.58 H14-C7-N6=107.67 H14-C7-C8=109.29 H15-C7-N6=110.84 H15-C7-C8=110.77 H15-C7-H14=108.62 C7-C8-N1=109.59 H12-C8-N1=110.63 H12-C8-C7=109.27 H13-C8-N1=110.39 H13-C8-C7=110.43 H13-C8-H12=106.48 C10-C9-N6=107.51 H18-C9-N6=109.13 H18-C9-C10=108.03 H19-C9-N6=111.41 H19-C9-C10=112.06 H19-C9-H18=108.62 N11-C10-C9=106.56 H16-C10-C9=109.93 H16-C10-N11=112.73 H17-C10-C9=109.81 H17-C10-N11=109.72 H17-C10-H16=108.08 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=256.89 N3-Mo2-N1-C24= 76.30 N6-Mo2-N1-C8=335.55 N6-Mo2-N1-C24=154.95 N11-Mo2-N1-C8= 5.81 N11-Mo2-N1-C24=185.21 C47-Mo2-N1-C8=153.85 C47-Mo2-N1-C24=333.26 C48-Mo2-N1-C8=143.38 C48-Mo2-N1-C24=322.79 N96-Mo2-N1-C8= 72.73 N96-Mo2-N1-C24=252.13 C4-N3-Mo2-N1= 82.83 C4-N3-Mo2-N6= 9.07 C4-N3-Mo2-N11=293.91 C4-N3-Mo2-C47=175.78 C4-N3-Mo2-C48=210.81 C4-N3-Mo2-N96= 36.63 C50-N3-Mo2-N1=273.11 C50-N3-Mo2-N6=199.34 C50-N3-Mo2-N11=124.18 C50-N3-Mo2-C47= 6.05 C50-N3-Mo2-C48= 41.09 C50-N3-Mo2-N96=226.91 C5-C4-N3-Mo2=326.36 C5-C4-N3-C50=138.31 H20-C4-N3-Mo2=206.46 H20-C4-N3-C50= 18.40 H21-C4-N3-Mo2= 87.35 H21-C4-N3-C50=259.29 N6-C5-C4-N3= 48.42 N6-C5-C4-H20=170.13 N6-C5-C4-H21=287.05 H22-C5-C4-N3=290.90 H22-C5-C4-H20= 52.60 H22-C5-C4-H21=169.53 H23-C5-C4-N3=171.34 H23-C5-C4-H20=293.04 H23-C5-C4-H21= 49.97 C5-N6-Mo2-N1=278.42 C5-N6-Mo2-N3= 17.64 C5-N6-Mo2-N11=114.82 C5-N6-Mo2-C47=271.17 C5-N6-Mo2-C48=126.05 C5-N6-Mo2-N96=200.27 C7-N6-Mo2-N1= 36.83 C7-N6-Mo2-N3=136.05 C7-N6-Mo2-N11=233.23 C7-N6-Mo2-C47= 29.58 C7-N6-Mo2-C48=244.46 C7-N6-Mo2-N96=318.68 C9-N6-Mo2-N1=157.12 C9-N6-Mo2-N3=256.34 C9-N6-Mo2-N11=353.52 C9-N6-Mo2-C47=149.87 C9-N6-Mo2-C48= 4.75 C9-N6-Mo2-N96= 78.97 Mo2-N6-C5-C4=321.02 Mo2-N6-C5-H22= 78.34 Mo2-N6-C5-H23=197.87 C7-N6-C5-C4=206.27 C7-N6-C5-H22=323.60 C7-N6-C5-H23= 83.12 C9-N6-C5-C4= 82.68 C9-N6-C5-H22=200.01 C9-N6-C5-H23=319.54 C8-C7-N6-Mo2=316.13 C8-C7-N6-C5= 70.74 C8-C7-N6-C9=194.86 H14-C7-N6-Mo2= 74.90 H14-C7-N6-C5=189.51 H14-C7-N6-C9=313.63 H15-C7-N6-Mo2=193.58 H15-C7-N6-C5=308.19 H15-C7-N6-C9= 72.31 C7-C8-N1-Mo2= 6.78 C7-C8-N1-C24=187.30 H12-C8-N1-Mo2=246.23 H12-C8-N1-C24= 66.74 H13-C8-N1-Mo2=128.62 H13-C8-N1-C24=309.14 N1-C8-C7-N6= 27.04 N1-C8-C7-H14=269.28 N1-C8-C7-H15=149.64 H12-C8-C7-N6=148.42 H12-C8-C7-H14= 30.66 H12-C8-C7-H15=271.01 H13-C8-C7-N6=265.22 H13-C8-C7-H14=147.46 H13-C8-C7-H15= 27.81 C10-C9-N6-Mo2=340.75 C10-C9-N6-C5=222.68 C10-C9-N6-C7= 98.48 H18-C9-N6-Mo2= 97.69 H18-C9-N6-C5=339.61 H18-C9-N6-C7=215.42 H19-C9-N6-Mo2=217.61 H19-C9-N6-C5= 99.54 H19-C9-N6-C7=335.34 N11-C10-C9-N6= 45.55 N11-C10-C9-H18=287.91 N11-C10-C9-H19=168.29 H16-C10-C9-N6=168.01 H16-C10-C9-H18= 50.36 H16-C10-C9-H19=290.74 H17-C10-C9-N6=286.79 H17-C10-C9-H18=169.14 H17-C10-C9-H19= 49.52 CMA Distance (Angstroems) --------------------------- R(CMA): 5.3255 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 259 : : # atomic orbitals 258 : : # shells 150 : : # electrons 267 : : 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 -145.9138198 -0.145914E+03 0.149E-04 0.25 0.0 T 2 -145.9138198 0.192074E-09 0.244E-04 0.25 41.7 T 3 -145.9138198 -0.317840E-09 0.530E-05 0.25 191.5 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6924705 -18.8431 ... ... ... ... 128 2.0000 -0.3710836 -10.0977 129 2.0000 -0.3669076 -9.9841 130 2.0000 -0.3547912 -9.6544 131 2.0000 -0.3484381 -9.4815 132 2.0000 -0.3366952 -9.1619 133 1.9997 -0.3180565 -8.6548 134 0.9931 -0.3028444 -8.2408 (HOMO) 135 0.0072 -0.2934799 -7.9860 (LUMO) 136 0.0000 -0.2878270 -7.8322 137 -0.2756960 -7.5021 138 -0.2635214 -7.1708 139 -0.2580348 -7.0215 ... ... ... 258 2.1175404 57.6212 ------------------------------------------------------------- HL-Gap 0.0093645 Eh 0.2548 eV Fermi-level -0.3043070 Eh -8.2806 eV SCC (total) 0 d, 0 h, 0 min, 0.102 sec SCC setup ... 0 min, 0.002 sec ( 2.406%) Dispersion ... 0 min, 0.003 sec ( 2.520%) classical contributions ... 0 min, 0.000 sec ( 0.201%) integral evaluation ... 0 min, 0.011 sec ( 10.581%) iterations ... 0 min, 0.037 sec ( 36.802%) molecular gradient ... 0 min, 0.047 sec ( 46.100%) printout ... 0 min, 0.001 sec ( 1.334%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -143.800553651661 Eh :: :: total w/o Gsasa/hb -143.758498611490 Eh :: :: gradient norm 0.000600258236 Eh/a0 :: :: HOMO-LUMO gap 0.254820462425 eV :: ::.................................................:: :: SCC energy -145.913819849707 Eh :: :: -> isotropic ES 0.132847445439 Eh :: :: -> anisotropic ES 0.019190826491 Eh :: :: -> anisotropic XC 0.115489606799 Eh :: :: -> dispersion -0.154961430013 Eh :: :: -> Gsolv -0.059452099930 Eh :: :: -> Gelec -0.017397059758 Eh :: :: -> Gsasa -0.046578920043 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.104850081090 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000011 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00060 estimated CPU time 56.92 min estimated wall time 4.75 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 10.13 15.90 22.38 23.57 30.58 34.96 eigval : 37.65 42.31 47.24 55.94 58.87 69.33 eigval : 74.52 81.72 88.15 92.90 100.00 104.04 eigval : 121.34 128.92 133.32 148.06 157.20 160.95 eigval : 162.87 163.82 174.61 185.38 193.50 197.71 eigval : 209.65 212.11 222.11 225.58 236.25 246.97 eigval : 257.47 260.76 278.71 287.73 292.67 300.57 eigval : 303.96 309.00 340.17 347.09 352.01 369.52 eigval : 383.96 396.72 398.97 408.09 411.68 415.68 eigval : 422.33 423.81 426.00 430.43 436.96 437.82 eigval : 451.47 470.49 478.83 484.74 485.41 492.90 eigval : 496.38 499.91 500.35 501.95 507.60 530.01 eigval : 534.60 539.65 543.14 546.00 551.39 566.87 eigval : 576.36 577.76 582.46 623.08 639.82 642.31 eigval : 647.38 655.78 715.88 718.56 719.19 745.23 eigval : 762.06 763.38 765.92 769.68 772.21 781.24 eigval : 787.81 798.35 805.30 805.57 823.48 828.68 eigval : 833.91 846.67 861.20 869.85 876.03 877.29 eigval : 880.63 883.93 886.66 892.34 894.23 896.89 eigval : 898.13 901.87 912.19 917.01 919.86 924.59 eigval : 933.30 934.51 934.85 948.74 962.15 968.92 eigval : 980.31 993.14 1005.41 1013.86 1015.31 1020.07 eigval : 1023.09 1039.03 1039.34 1048.97 1057.16 1066.33 eigval : 1068.62 1071.19 1073.64 1077.53 1080.96 1087.70 eigval : 1092.41 1095.30 1102.01 1104.66 1116.04 1128.46 eigval : 1140.96 1142.89 1145.57 1147.56 1158.02 1158.71 eigval : 1165.25 1167.32 1179.96 1182.02 1184.96 1190.86 eigval : 1191.05 1195.98 1196.59 1200.13 1202.74 1212.56 eigval : 1216.91 1222.25 1229.77 1236.59 1237.43 1240.82 eigval : 1240.97 1241.69 1243.46 1245.12 1247.27 1267.61 eigval : 1272.80 1281.12 1291.14 1294.52 1295.04 1296.50 eigval : 1305.66 1307.05 1309.82 1309.97 1315.37 1318.33 eigval : 1320.57 1328.48 1331.44 1332.84 1336.59 1337.80 eigval : 1340.70 1343.19 1344.30 1345.92 1350.04 1351.28 eigval : 1359.82 1362.68 1364.58 1388.52 1394.16 1402.73 eigval : 1438.63 1441.18 1449.39 1452.77 1455.04 1457.36 eigval : 1459.83 1460.33 1462.50 1465.32 1467.41 1469.68 eigval : 1469.99 1474.54 1479.26 1482.14 1483.86 1486.04 eigval : 1489.56 1492.60 1494.10 1497.76 1533.45 1541.72 eigval : 1546.67 1560.05 1564.26 1601.99 1607.23 2145.25 eigval : 2780.01 2809.57 2811.26 2816.24 2835.71 2840.80 eigval : 2876.24 2887.93 2897.52 2903.30 2916.04 2923.39 eigval : 2929.79 2932.92 2952.38 2965.09 2968.25 2969.77 eigval : 2970.31 2972.12 2975.68 2978.34 2981.09 2984.21 eigval : 2985.49 2987.30 2988.33 2995.88 3000.32 3001.74 eigval : 3004.85 3019.29 3026.32 3032.60 3034.34 3045.22 eigval : 3077.89 3082.68 3085.28 3090.11 3096.03 3100.59 eigval : 3101.98 3106.77 3113.15 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6924705 -18.8431 ... ... ... ... 122 2.0000 -0.4019516 -10.9377 123 2.0000 -0.3988111 -10.8522 124 2.0000 -0.3960931 -10.7782 125 2.0000 -0.3913905 -10.6503 126 2.0000 -0.3890335 -10.5861 127 2.0000 -0.3740991 -10.1798 128 2.0000 -0.3710836 -10.0977 129 2.0000 -0.3669076 -9.9841 130 2.0000 -0.3547912 -9.6544 131 2.0000 -0.3484380 -9.4815 132 2.0000 -0.3366951 -9.1619 133 1.9997 -0.3180564 -8.6548 134 0.9931 -0.3028443 -8.2408 (HOMO) 135 0.0072 -0.2934799 -7.9860 (LUMO) 136 0.0000 -0.2878270 -7.8322 137 -0.2756959 -7.5021 138 -0.2635214 -7.1708 139 -0.2580348 -7.0215 140 -0.2517042 -6.8492 141 -0.2383952 -6.4871 142 -0.2180423 -5.9332 143 -0.2113805 -5.7520 144 -0.2096896 -5.7059 145 -0.2009813 -5.4690 ... ... ... 258 2.1175407 57.6212 ------------------------------------------------------------- HL-Gap 0.0093644 Eh 0.2548 eV Fermi-level -0.3043069 Eh -8.2806 eV # Z covCN q C6AA α(0) 1 7 N 2.674 -0.265 26.856 7.697 2 42 Mo 6.437 0.349 373.762 39.763 3 7 N 2.673 -0.300 27.719 7.819 4 6 C 3.895 0.023 20.131 6.378 5 6 C 3.839 -0.009 20.708 6.474 6 7 N 3.526 -0.069 22.573 7.056 7 6 C 3.840 -0.011 20.738 6.478 8 6 C 3.831 0.021 20.196 6.394 9 6 C 3.796 -0.014 20.834 6.500 10 6 C 3.906 0.012 20.319 6.407 11 7 N 2.675 -0.258 26.706 7.675 12 1 H 0.922 0.037 2.488 2.467 13 1 H 0.923 0.040 2.451 2.448 14 1 H 0.924 0.074 2.038 2.232 15 1 H 0.923 0.060 2.203 2.321 16 1 H 0.924 0.048 2.346 2.395 17 1 H 0.924 0.053 2.281 2.362 18 1 H 0.924 0.070 2.084 2.258 19 1 H 0.924 0.063 2.168 2.302 20 1 H 0.923 0.034 2.530 2.487 21 1 H 0.923 0.033 2.541 2.493 22 1 H 0.924 0.076 2.022 2.224 23 1 H 0.923 0.056 2.244 2.343 24 6 C 3.792 0.018 20.283 6.414 25 6 C 3.801 -0.058 21.619 6.620 26 6 C 3.810 -0.074 21.905 6.662 27 6 C 2.957 0.121 25.336 8.256 28 7 N 1.840 -0.290 28.359 7.892 29 6 C 2.897 0.157 24.603 8.133 30 7 N 1.837 -0.279 28.074 7.852 31 6 C 2.992 0.104 25.700 8.316 32 6 C 2.918 -0.041 29.017 8.833 33 6 C 2.917 -0.021 28.528 8.759 34 6 C 2.916 -0.027 28.669 8.780 35 6 C 2.914 -0.034 28.843 8.807 36 6 C 2.977 -0.020 28.497 8.756 37 6 C 3.795 0.025 20.155 6.393 38 6 C 3.802 -0.058 21.613 6.619 39 6 C 3.809 -0.069 21.810 6.648 40 6 C 2.966 0.103 25.724 8.319 41 7 N 1.838 -0.304 28.715 7.941 42 6 C 2.898 0.156 24.631 8.137 43 7 N 1.838 -0.327 29.328 8.025 44 6 C 2.984 0.118 25.408 8.268 45 6 C 2.915 -0.063 29.571 8.917 46 6 C 2.906 -0.028 28.701 8.785 47 6 C 3.579 -0.038 22.018 6.815 48 6 C 3.709 -0.051 21.628 6.647 49 6 C 2.972 -0.007 28.188 8.709 50 6 C 3.783 0.026 20.160 6.396 51 6 C 3.801 -0.050 21.470 6.597 52 6 C 3.811 -0.073 21.884 6.659 53 6 C 2.961 0.124 25.275 8.246 54 7 N 1.840 -0.285 28.244 7.876 55 6 C 2.900 0.159 24.569 8.127 56 7 N 1.837 -0.286 28.263 7.878 57 6 C 2.994 0.110 25.565 8.294 58 6 C 2.918 -0.042 29.049 8.838 59 6 C 2.917 -0.019 28.494 8.753 60 6 C 2.917 -0.024 28.595 8.769 61 6 C 2.914 -0.026 28.653 8.778 62 6 C 2.977 -0.009 28.233 8.716 63 1 H 0.923 0.014 2.819 2.626 64 1 H 0.925 0.065 2.145 2.290 65 1 H 0.924 0.060 2.197 2.318 66 1 H 0.924 0.043 2.411 2.428 67 1 H 0.924 0.058 2.218 2.329 68 1 H 0.924 0.062 2.171 2.304 69 1 H 0.925 0.029 2.599 2.521 70 1 H 0.926 0.056 2.240 2.341 71 1 H 0.926 0.054 2.274 2.358 72 1 H 0.926 0.053 2.283 2.363 73 1 H 0.926 0.052 2.292 2.367 74 1 H 0.924 0.045 2.379 2.412 75 1 H 0.923 0.024 2.673 2.557 76 1 H 0.924 0.047 2.363 2.404 77 1 H 0.924 0.043 2.408 2.427 78 1 H 0.924 0.055 2.255 2.348 79 1 H 0.925 0.047 2.364 2.404 80 1 H 0.925 0.016 2.796 2.615 81 1 H 0.926 0.024 2.670 2.555 82 1 H 0.925 0.051 2.311 2.377 83 1 H 0.925 0.054 2.274 2.358 84 1 H 0.924 0.055 2.258 2.350 85 1 H 0.923 0.026 2.650 2.546 86 1 H 0.924 0.034 2.530 2.487 87 1 H 0.924 0.043 2.411 2.428 88 1 H 0.924 0.019 2.742 2.590 89 1 H 0.924 0.061 2.186 2.312 90 1 H 0.925 0.050 2.317 2.381 91 1 H 0.925 0.028 2.618 2.530 92 1 H 0.926 0.054 2.265 2.353 93 1 H 0.926 0.052 2.295 2.369 94 1 H 0.926 0.048 2.348 2.396 95 1 H 0.926 0.043 2.408 2.427 96 7 N 1.837 -0.017 22.291 6.997 97 7 N 1.030 -0.192 24.529 7.100 Mol. C6AA /au·bohr⁶ : 117322.266318 Mol. C8AA /au·bohr⁸ : 3133917.428514 Mol. α(0) /au : 539.173753 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 3.284 -- 8 C 1.020 24 C 1.019 2 Mo 0.901 2 42 Mo 6.508 -- 96 N 0.987 3 N 0.976 11 N 0.931 1 N 0.901 6 N 0.484 97 N 0.455 48 C 0.421 47 C 0.295 3 7 N 3.268 -- 50 C 1.030 4 C 1.010 2 Mo 0.976 4 6 C 3.990 -- 3 N 1.010 5 C 0.983 20 H 0.961 21 H 0.944 5 6 C 3.968 -- 4 C 0.983 6 N 0.966 23 H 0.965 22 H 0.949 6 7 N 3.513 -- 7 C 0.974 9 C 0.971 5 C 0.966 2 Mo 0.484 7 6 C 3.970 -- 8 C 0.986 6 N 0.974 15 H 0.965 14 H 0.955 8 6 C 3.991 -- 1 N 1.020 7 C 0.986 13 H 0.952 12 H 0.949 9 6 C 3.955 -- 6 N 0.971 19 H 0.965 10 C 0.964 18 H 0.958 10 6 C 3.990 -- 11 N 1.026 9 C 0.964 16 H 0.961 17 H 0.945 11 7 N 3.185 -- 10 C 1.026 37 C 1.018 2 Mo 0.931 12 1 H 0.996 -- 8 C 0.949 13 1 H 0.997 -- 8 C 0.952 14 1 H 0.994 -- 7 C 0.955 15 1 H 0.995 -- 7 C 0.965 16 1 H 0.995 -- 10 C 0.961 17 1 H 0.996 -- 10 C 0.945 18 1 H 0.994 -- 9 C 0.958 19 1 H 0.995 -- 9 C 0.965 20 1 H 0.998 -- 4 C 0.961 21 1 H 0.997 -- 4 C 0.944 22 1 H 0.994 -- 5 C 0.949 23 1 H 0.996 -- 5 C 0.965 24 6 C 3.981 -- 1 N 1.019 25 C 0.973 63 H 0.960 64 H 0.935 25 6 C 3.984 -- 66 H 0.978 26 C 0.978 24 C 0.973 65 H 0.961 26 6 C 3.992 -- 27 C 1.019 25 C 0.978 68 H 0.967 67 H 0.961 27 6 C 3.959 -- 28 N 1.485 36 C 1.244 26 C 1.019 28 7 N 3.053 -- 27 C 1.485 29 C 1.319 29 6 C 3.969 -- 30 N 1.544 28 N 1.319 69 H 0.957 30 7 N 3.051 -- 29 C 1.544 31 C 1.266 31 6 C 3.978 -- 32 C 1.274 30 N 1.266 36 C 1.244 32 6 C 3.987 -- 33 C 1.554 31 C 1.274 70 H 0.967 35 C 0.118 33 6 C 3.987 -- 32 C 1.554 34 C 1.323 71 H 0.969 34 6 C 3.990 -- 35 C 1.554 33 C 1.323 72 H 0.969 35 6 C 3.988 -- 34 C 1.554 36 C 1.282 73 H 0.963 32 C 0.118 36 6 C 3.989 -- 35 C 1.282 31 C 1.244 27 C 1.244 37 6 C 3.988 -- 11 N 1.018 38 C 0.978 75 H 0.953 74 H 0.938 38 6 C 3.978 -- 39 C 0.983 37 C 0.978 77 H 0.977 76 H 0.973 39 6 C 3.996 -- 40 C 1.011 38 C 0.983 78 H 0.968 79 H 0.962 40 6 C 3.893 -- 41 N 1.382 49 C 1.308 39 C 1.011 41 7 N 3.008 -- 42 C 1.405 40 C 1.382 42 6 C 3.938 -- 43 N 1.448 41 N 1.405 80 H 0.956 43 7 N 2.992 -- 42 C 1.448 44 C 1.298 44 6 C 3.975 -- 43 N 1.298 49 C 1.242 45 C 1.234 45 6 C 3.882 -- 46 C 1.505 44 C 1.234 81 H 0.967 46 6 C 3.979 -- 45 C 1.505 47 C 1.319 82 H 0.955 47 6 C 3.889 -- 46 C 1.319 48 C 1.205 83 H 0.919 2 Mo 0.295 48 6 C 3.856 -- 47 C 1.205 49 C 1.153 84 H 0.910 2 Mo 0.421 49 6 C 3.976 -- 40 C 1.308 44 C 1.242 48 C 1.153 50 6 C 3.986 -- 3 N 1.030 51 C 0.979 85 H 0.950 86 H 0.942 51 6 C 3.991 -- 50 C 0.979 52 C 0.978 88 H 0.975 87 H 0.972 52 6 C 3.994 -- 53 C 1.016 51 C 0.978 89 H 0.967 90 H 0.966 53 6 C 3.965 -- 54 N 1.486 62 C 1.248 52 C 1.016 54 7 N 3.047 -- 53 C 1.486 55 C 1.324 55 6 C 3.971 -- 56 N 1.539 54 N 1.324 91 H 0.956 56 7 N 3.051 -- 55 C 1.539 57 C 1.268 57 6 C 3.978 -- 58 C 1.273 56 N 1.268 62 C 1.240 58 6 C 3.989 -- 59 C 1.556 57 C 1.273 92 H 0.967 61 C 0.118 59 6 C 3.989 -- 58 C 1.556 60 C 1.322 93 H 0.969 60 6 C 3.991 -- 61 C 1.555 59 C 1.322 94 H 0.969 61 6 C 3.991 -- 60 C 1.555 62 C 1.280 95 H 0.964 58 C 0.118 62 6 C 3.990 -- 61 C 1.280 53 C 1.248 57 C 1.240 63 1 H 0.993 -- 24 C 0.960 64 1 H 0.995 -- 24 C 0.935 65 1 H 0.995 -- 25 C 0.961 66 1 H 0.997 -- 25 C 0.978 67 1 H 0.996 -- 26 C 0.961 68 1 H 0.995 -- 26 C 0.967 69 1 H 0.999 -- 29 C 0.957 70 1 H 0.996 -- 32 C 0.967 71 1 H 0.996 -- 33 C 0.969 72 1 H 0.997 -- 34 C 0.969 73 1 H 0.997 -- 35 C 0.963 74 1 H 0.995 -- 37 C 0.938 75 1 H 0.994 -- 37 C 0.953 76 1 H 0.996 -- 38 C 0.973 77 1 H 0.997 -- 38 C 0.977 78 1 H 0.995 -- 39 C 0.968 79 1 H 0.996 -- 39 C 0.962 80 1 H 0.999 -- 42 C 0.956 81 1 H 0.999 -- 45 C 0.967 82 1 H 0.996 -- 46 C 0.955 83 1 H 0.994 -- 47 C 0.919 84 1 H 0.991 -- 48 C 0.910 85 1 H 0.998 -- 50 C 0.950 86 1 H 0.998 -- 50 C 0.942 87 1 H 0.997 -- 51 C 0.972 88 1 H 0.999 -- 51 C 0.975 89 1 H 0.995 -- 52 C 0.967 90 1 H 0.997 -- 52 C 0.966 91 1 H 0.999 -- 55 C 0.956 92 1 H 0.996 -- 58 C 0.967 93 1 H 0.996 -- 59 C 0.969 94 1 H 0.997 -- 60 C 0.969 95 1 H 0.998 -- 61 C 0.964 96 7 N 3.515 -- 97 N 2.381 2 Mo 0.987 97 7 N 2.955 -- 96 N 2.381 2 Mo 0.455 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 3.608 -1.969 3.002 full: 3.689 -2.397 3.476 14.250 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -83.175 54.737 -4.640 8.459 10.578 87.814 q+dip: -91.727 54.793 -9.082 2.454 12.331 100.808 full: -88.131 58.063 -11.354 1.606 8.772 99.485 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 777.8162609 center of mass at/Å : -5.7154226 3.2409856 4.0447403 moments of inertia/u·Å² : 0.7741801E+04 0.9651043E+04 0.1436458E+05 rotational constants/cm⁻¹ : 0.2177482E-02 0.1746716E-02 0.1173556E-02 * 100 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9872032 2 42 Mo 3 7 N 1.9569483 3 7 N 4 6 C 1.4548226 4 6 C 5 6 C 1.5287512 5 6 C 6 7 N 1.4657510 6 7 N 7 6 C 1.4639065 1 7 N 8 6 C 1.4397172 7 6 C 8 6 C 1.5317582 6 7 N 9 6 C 1.4697842 9 6 C 10 6 C 1.5407170 2 42 Mo 11 7 N 2.0015810 (max) 10 6 C 11 7 N 1.4368065 8 6 C 12 1 H 1.1059007 8 6 C 13 1 H 1.1023315 7 6 C 14 1 H 1.0928839 7 6 C 15 1 H 1.0989863 10 6 C 16 1 H 1.0965946 10 6 C 17 1 H 1.0962898 9 6 C 18 1 H 1.0926475 9 6 C 19 1 H 1.0948360 4 6 C 20 1 H 1.0997857 4 6 C 21 1 H 1.1009359 5 6 C 22 1 H 1.0916331 5 6 C 23 1 H 1.0979610 1 7 N 24 6 C 1.4369344 25 6 C 26 6 C 1.5362314 27 6 C 28 7 N 1.3164288 28 7 N 29 6 C 1.3379284 29 6 C 30 7 N 1.2994338 30 7 N 31 6 C 1.3535920 31 6 C 32 6 C 1.4090315 32 6 C 33 6 C 1.3676149 33 6 C 34 6 C 1.4043168 34 6 C 35 6 C 1.3681222 27 6 C 36 6 C 1.4215074 31 6 C 36 6 C 1.4231651 35 6 C 36 6 C 1.4096363 11 7 N 37 6 C 1.4393031 37 6 C 38 6 C 1.5404358 38 6 C 39 6 C 1.5343094 40 6 C 41 7 N 1.3349112 41 7 N 42 6 C 1.3204587 42 6 C 43 7 N 1.3146003 43 7 N 44 6 C 1.3473007 44 6 C 45 6 C 1.4153162 45 6 C 46 6 C 1.3722816 46 6 C 47 6 C 1.4046156 47 6 C 48 6 C 1.4297403 40 6 C 49 6 C 1.4078118 44 6 C 49 6 C 1.4234772 48 6 C 49 6 C 1.4407679 3 7 N 50 6 C 1.4378149 50 6 C 51 6 C 1.5418107 51 6 C 52 6 C 1.5359928 53 6 C 54 7 N 1.3166118 54 7 N 55 6 C 1.3367701 55 6 C 56 7 N 1.3000141 56 7 N 57 6 C 1.3537210 57 6 C 58 6 C 1.4085795 58 6 C 59 6 C 1.3667160 59 6 C 60 6 C 1.4036020 60 6 C 61 6 C 1.3670548 53 6 C 62 6 C 1.4204136 57 6 C 62 6 C 1.4230801 61 6 C 62 6 C 1.4084934 24 6 C 63 1 H 1.1045932 24 6 C 64 1 H 1.0889155 25 6 C 65 1 H 1.0922210 25 6 C 66 1 H 1.0913044 26 6 C 67 1 H 1.0909395 26 6 C 68 1 H 1.0909529 29 6 C 69 1 H 1.0841065 32 6 C 70 1 H 1.0786565 33 6 C 71 1 H 1.0798301 34 6 C 72 1 H 1.0797580 35 6 C 73 1 H 1.0786340 37 6 C 74 1 H 1.0948551 37 6 C 75 1 H 1.1032485 38 6 C 76 1 H 1.0917734 38 6 C 77 1 H 1.0918692 39 6 C 78 1 H 1.0915364 39 6 C 79 1 H 1.0896177 42 6 C 80 1 H 1.0842527 45 6 C 81 1 H 1.0782755 (min) 46 6 C 82 1 H 1.0838116 47 6 C 83 1 H 1.0897171 48 6 C 84 1 H 1.0909601 50 6 C 85 1 H 1.1040925 50 6 C 86 1 H 1.0904715 51 6 C 87 1 H 1.0918671 51 6 C 88 1 H 1.0922779 52 6 C 89 1 H 1.0918710 52 6 C 90 1 H 1.0899331 55 6 C 91 1 H 1.0841199 58 6 C 92 1 H 1.0790538 59 6 C 93 1 H 1.0801266 60 6 C 94 1 H 1.0800000 61 6 C 95 1 H 1.0788265 2 42 Mo 96 7 N 1.8632285 96 7 N 97 7 N 1.1287417 * 5 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 45 1.0907390 1.1059007 1.0782755 6 C 6 C 29 1.4408742 1.5418107 1.3667160 6 C 7 N 21 1.3798386 1.4697842 1.2994338 7 N 7 N 1 1.1287417 1.1287417 1.1287417 7 N 42 Mo 4 1.9522402 2.0015810 1.8632285 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 10.13 15.90 22.38 23.57 30.58 34.96 eigval : 37.65 42.31 47.24 55.94 58.87 69.33 eigval : 74.52 81.72 88.15 92.90 100.00 104.04 eigval : 121.34 128.92 133.32 148.06 157.20 160.95 eigval : 162.87 163.82 174.61 185.38 193.50 197.71 eigval : 209.65 212.11 222.11 225.58 236.25 246.97 eigval : 257.47 260.76 278.71 287.73 292.67 300.57 eigval : 303.96 309.00 340.17 347.09 352.01 369.52 eigval : 383.96 396.72 398.97 408.09 411.68 415.68 eigval : 422.33 423.81 426.00 430.43 436.96 437.82 eigval : 451.47 470.49 478.83 484.74 485.41 492.90 eigval : 496.38 499.91 500.35 501.95 507.60 530.01 eigval : 534.60 539.65 543.14 546.00 551.39 566.87 eigval : 576.36 577.76 582.46 623.08 639.82 642.31 eigval : 647.38 655.78 715.88 718.56 719.19 745.23 eigval : 762.06 763.38 765.92 769.68 772.21 781.24 eigval : 787.81 798.35 805.30 805.57 823.48 828.68 eigval : 833.91 846.67 861.20 869.85 876.03 877.29 eigval : 880.63 883.93 886.66 892.34 894.23 896.89 eigval : 898.13 901.87 912.19 917.01 919.86 924.59 eigval : 933.30 934.51 934.85 948.74 962.15 968.92 eigval : 980.31 993.14 1005.41 1013.86 1015.31 1020.07 eigval : 1023.09 1039.03 1039.34 1048.97 1057.16 1066.33 eigval : 1068.62 1071.19 1073.64 1077.53 1080.96 1087.70 eigval : 1092.41 1095.30 1102.01 1104.66 1116.04 1128.46 eigval : 1140.96 1142.89 1145.57 1147.56 1158.02 1158.71 eigval : 1165.25 1167.32 1179.96 1182.02 1184.96 1190.86 eigval : 1191.05 1195.98 1196.59 1200.13 1202.74 1212.56 eigval : 1216.91 1222.25 1229.77 1236.59 1237.43 1240.82 eigval : 1240.97 1241.69 1243.46 1245.12 1247.27 1267.61 eigval : 1272.80 1281.12 1291.14 1294.52 1295.04 1296.50 eigval : 1305.66 1307.05 1309.82 1309.97 1315.37 1318.33 eigval : 1320.57 1328.48 1331.44 1332.84 1336.59 1337.80 eigval : 1340.70 1343.19 1344.30 1345.92 1350.04 1351.28 eigval : 1359.82 1362.68 1364.58 1388.52 1394.16 1402.73 eigval : 1438.63 1441.18 1449.39 1452.77 1455.04 1457.36 eigval : 1459.83 1460.33 1462.50 1465.32 1467.41 1469.68 eigval : 1469.99 1474.54 1479.26 1482.14 1483.86 1486.04 eigval : 1489.56 1492.60 1494.10 1497.76 1533.45 1541.72 eigval : 1546.67 1560.05 1564.26 1601.99 1607.23 2145.25 eigval : 2780.01 2809.57 2811.26 2816.24 2835.71 2840.80 eigval : 2876.24 2887.93 2897.52 2903.30 2916.04 2923.39 eigval : 2929.79 2932.92 2952.38 2965.09 2968.25 2969.77 eigval : 2970.31 2972.12 2975.68 2978.34 2981.09 2984.21 eigval : 2985.49 2987.30 2988.33 2995.88 3000.32 3001.74 eigval : 3004.85 3019.29 3026.32 3032.60 3034.34 3045.22 eigval : 3077.89 3082.68 3085.28 3090.11 3096.03 3100.59 eigval : 3101.98 3106.77 3113.15 reduced masses (amu) 1: 17.34 2: 16.88 3: 12.36 4: 18.51 5: 18.74 6: 25.39 7: 12.55 8: 12.64 9: 11.87 10: 12.02 11: 11.29 12: 13.66 13: 12.16 14: 12.34 15: 12.59 16: 13.09 17: 13.85 18: 13.02 19: 13.26 20: 11.71 21: 12.19 22: 14.44 23: 14.35 24: 17.89 25: 18.52 26: 12.93 27: 19.44 28: 12.25 29: 12.67 30: 11.49 31: 16.14 32: 12.92 33: 11.98 34: 18.02 35: 11.14 36: 12.50 37: 15.97 38: 11.44 39: 10.03 40: 14.41 41: 11.22 42: 18.96 43: 15.87 44: 21.47 45: 18.32 46: 14.74 47: 21.24 48: 15.68 49: 11.56 50: 13.85 51: 11.12 52: 13.82 53: 11.98 54: 10.05 55: 16.05 56: 12.59 57: 10.77 58: 9.93 59: 11.89 60: 9.78 61: 9.85 62: 9.94 63: 9.99 64: 9.85 65: 9.58 66: 9.39 67: 10.91 68: 11.94 69: 11.96 70: 11.28 71: 11.02 72: 12.35 73: 29.62 74: 10.94 75: 11.48 76: 12.31 77: 11.31 78: 17.89 79: 11.84 80: 14.45 81: 11.61 82: 12.15 83: 14.58 84: 12.03 85: 10.18 86: 10.15 87: 9.78 88: 10.78 89: 11.00 90: 10.77 91: 10.35 92: 10.31 93: 10.64 94: 10.06 95: 10.24 96: 10.97 97: 11.21 98: 11.04 99: 5.65 100: 4.09 101: 4.42 102: 6.74 103: 5.94 104: 6.43 105: 11.37 106: 11.38 107: 5.28 108: 5.44 109: 7.24 110: 6.57 111: 5.19 112: 6.14 113: 3.73 114: 3.70 115: 7.92 116: 7.97 117: 4.29 118: 9.40 119: 9.80 120: 5.07 121: 8.07 122: 4.39 123: 8.17 124: 3.93 125: 3.91 126: 8.13 127: 3.33 128: 3.39 129: 3.40 130: 8.22 131: 8.14 132: 8.49 133: 8.45 134: 8.31 135: 7.68 136: 8.18 137: 8.20 138: 8.16 139: 7.71 140: 8.46 141: 8.25 142: 7.39 143: 8.60 144: 7.56 145: 6.93 146: 7.49 147: 7.97 148: 8.50 149: 8.81 150: 7.12 151: 9.57 152: 7.57 153: 6.99 154: 7.29 155: 7.07 156: 5.45 157: 4.61 158: 6.14 159: 6.31 160: 8.41 161: 7.08 162: 6.05 163: 7.37 164: 7.24 165: 3.08 166: 3.34 167: 2.56 168: 5.46 169: 5.19 170: 6.67 171: 6.72 172: 6.84 173: 4.52 174: 7.72 175: 4.79 176: 3.47 177: 5.04 178: 4.55 179: 5.16 180: 4.73 181: 5.15 182: 5.20 183: 4.81 184: 4.68 185: 6.20 186: 3.41 187: 3.65 188: 2.87 189: 8.77 190: 4.94 191: 4.51 192: 5.90 193: 7.34 194: 5.43 195: 8.09 196: 5.40 197: 5.41 198: 3.94 199: 4.06 200: 3.99 201: 5.61 202: 4.01 203: 5.10 204: 6.99 205: 9.12 206: 6.74 207: 6.90 208: 6.55 209: 5.90 210: 4.55 211: 9.23 212: 8.87 213: 7.97 214: 10.80 215: 10.96 216: 9.74 217: 9.69 218: 9.54 219: 11.32 220: 1.96 221: 2.99 222: 2.26 223: 2.51 224: 2.21 225: 2.18 226: 4.17 227: 2.67 228: 3.98 229: 2.09 230: 3.71 231: 7.23 232: 2.93 233: 2.63 234: 9.24 235: 10.38 236: 6.95 237: 4.20 238: 1.88 239: 11.72 240: 11.80 241: 11.67 242: 12.11 243: 12.08 244: 11.47 245: 11.46 246: 14.01 247: 1.89 248: 1.71 249: 1.70 250: 1.72 251: 1.87 252: 1.50 253: 1.53 254: 1.75 255: 1.74 256: 1.98 257: 1.46 258: 1.79 259: 1.75 260: 1.69 261: 1.82 262: 1.71 263: 1.73 264: 1.93 265: 1.95 266: 1.98 267: 1.56 268: 1.55 269: 1.67 270: 1.73 271: 1.76 272: 1.71 273: 1.68 274: 1.64 275: 1.71 276: 1.71 277: 1.68 278: 1.71 279: 1.76 280: 1.77 281: 1.78 282: 1.83 283: 1.76 284: 1.77 285: 1.82 286: 1.82 287: 1.87 288: 1.87 289: 1.89 290: 1.88 291: 1.82 IR intensities (km·mol⁻¹) 1: 0.32 2: 0.20 3: 0.53 4: 0.14 5: 0.89 6: 0.44 7: 0.17 8: 0.42 9: 0.81 10: 0.44 11: 0.72 12: 0.63 13: 0.01 14: 0.45 15: 0.42 16: 3.07 17: 0.77 18: 2.04 19: 1.13 20: 1.58 21: 4.61 22: 0.54 23: 1.68 24: 1.50 25: 1.13 26: 1.15 27: 0.17 28: 1.08 29: 3.32 30: 0.15 31: 0.23 32: 0.58 33: 3.38 34: 3.94 35: 0.63 36: 0.51 37: 0.34 38: 0.44 39: 0.90 40: 11.67 41: 2.46 42: 6.13 43: 0.79 44: 1.76 45: 1.95 46: 5.40 47: 5.03 48: 9.71 49: 0.69 50: 8.99 51: 2.47 52: 1.97 53: 8.71 54: 0.77 55: 15.39 56: 13.03 57: 6.66 58: 3.88 59: 2.72 60: 2.79 61: 4.72 62: 7.93 63: 4.03 64: 15.35 65: 1.48 66: 0.52 67: 5.91 68: 3.19 69: 12.86 70: 0.52 71: 0.79 72: 7.77 73: 13.17 74: 15.53 75: 8.72 76: 1.31 77: 19.91 78: 4.94 79: 14.08 80: 6.12 81: 24.24 82: 18.69 83: 31.10 84: 11.93 85: 2.78 86: 1.84 87: 25.16 88: 6.61 89: 4.17 90: 9.73 91: 4.14 92: 1.85 93: 16.43 94: 8.57 95: 6.86 96: 16.25 97: 26.66 98: 1.76 99: 92.50 100: 31.35 101: 49.47 102: 2.45 103: 4.53 104: 66.46 105: 1.84 106: 0.85 107: 33.64 108: 50.20 109:125.01 110: 0.98 111: 7.66 112: 0.71 113: 2.50 114: 0.67 115: 17.91 116: 5.82 117: 3.70 118: 46.87 119: 24.86 120: 0.80 121: 2.11 122: 0.20 123: 9.67 124: 0.10 125: 0.37 126: 42.48 127: 4.53 128: 0.18 129: 0.08 130: 13.07 131: 35.50 132: 14.18 133: 14.72 134: 8.46 135: 65.63 136: 0.10 137: 18.27 138: 73.08 139: 1.82 140: 7.78 141: 7.53 142: 9.73 143: 10.46 144: 4.71 145: 1.82 146: 1.87 147: 24.94 148: 4.07 149: 11.11 150: 6.80 151: 14.09 152: 12.31 153: 4.03 154: 58.18 155: 41.63 156: 39.92 157: 6.92 158: 12.77 159: 3.21 160: 16.22 161: 19.83 162: 2.93 163: 1.30 164: 12.72 165: 4.51 166: 5.46 167: 6.09 168: 8.59 169: 3.02 170: 15.12 171: 4.08 172: 1.78 173: 11.22 174: 5.52 175: 4.13 176: 28.24 177: 8.06 178: 6.27 179: 0.77 180: 10.66 181: 13.94 182: 2.88 183: 0.08 184: 14.23 185: 1.02 186: 9.35 187: 28.84 188: 19.10 189:118.46 190: 30.41 191: 44.22 192: 14.51 193: 13.15 194: 2.13 195: 5.55 196: 35.58 197: 1.62 198: 75.16 199: 24.46 200: 6.23 201: 5.17 202: 7.72 203: 50.15 204:180.42 205:127.77 206:140.40 207: 10.53 208: 58.85 209: 8.07 210: 14.65 211:113.51 212: 15.13 213:134.32 214: 17.16 215: 53.03 216: 1.19 217: 11.67 218: 8.80 219:537.08 220: 14.37 221: 2.04 222: 19.88 223: 11.09 224: 30.26 225: 18.19 226: 25.27 227: 32.86 228: 72.37 229: 11.66 230: 21.69 231: 10.16 232: 28.99 233: 57.76 234:271.85 235: 95.94 236: 71.12 237: 20.58 238: 1.48 239:412.44 240: 88.59 241:264.62 242:379.26 243:251.95 244: 16.19 245: 1.98 246:****** 247: 82.36 248:152.55 249: 99.72 250:117.14 251: 97.55 252:151.87 253: 91.00 254: 86.31 255:103.55 256: 71.48 257: 55.96 258: 27.55 259: 66.30 260: 69.04 261: 31.78 262: 6.19 263: 19.66 264: 26.41 265: 32.89 266: 50.31 267: 30.87 268: 75.98 269: 17.09 270: 17.61 271: 80.72 272:237.90 273: 34.63 274: 44.97 275: 66.31 276: 42.21 277: 11.21 278: 28.48 279:127.41 280: 63.26 281: 47.28 282: 0.73 283: 4.57 284: 6.56 285: 34.64 286: 35.70 287: 58.63 288: 46.85 289: 28.67 290: 41.68 291: 30.82 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: 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0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 280: 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 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 285 : : # 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 10.13 -2.38057 ( 0.17%) -1.52933 ( 99.83%) -1.53076 2 15.90 -2.11390 ( 1.01%) -1.39596 ( 98.99%) -1.40323 3 22.38 -1.91134 ( 3.86%) -1.29462 ( 96.14%) -1.31843 4 23.57 -1.88075 ( 4.71%) -1.27931 ( 95.29%) -1.30762 5 30.58 -1.72670 ( 12.28%) -1.20219 ( 87.72%) -1.26657 6 34.96 -1.64750 ( 19.30%) -1.16250 ( 80.70%) -1.25610 7 37.65 -1.60376 ( 24.33%) -1.14058 ( 75.67%) -1.25326 8 42.31 -1.53489 ( 33.89%) -1.10604 ( 66.11%) -1.25136 9 47.24 -1.46976 ( 44.35%) -1.07335 ( 55.65%) -1.24916 10 55.94 -1.37012 ( 61.05%) -1.02327 ( 38.95%) -1.23501 11 58.87 -1.34010 ( 65.77%) -1.00816 ( 34.23%) -1.22649 12 69.33 -1.24400 ( 78.70%) -0.95973 ( 21.30%) -1.18346 13 74.52 -1.20161 ( 83.15%) -0.93833 ( 16.85%) -1.15725 14 81.72 -1.14765 ( 87.71%) -0.91102 ( 12.29%) -1.11856 15 88.15 -1.10338 ( 90.62%) -0.88858 ( 9.38%) -1.08323 16 92.90 -1.07276 ( 92.26%) -0.87302 ( 7.74%) -1.05730 17 100.00 -1.02990 ( 94.12%) -0.85121 ( 5.88%) -1.01939 18 104.04 -1.00693 ( 94.93%) -0.83949 ( 5.07%) -0.99845 19 121.34 -0.91796 ( 97.20%) -0.79390 ( 2.80%) -0.91448 20 128.92 -0.88313 ( 97.79%) -0.77595 ( 2.21%) -0.88076 21 133.32 -0.86389 ( 98.06%) -0.76600 ( 1.94%) -0.86199 22 148.06 -0.80412 ( 98.72%) -0.73495 ( 1.28%) -0.80323 23 157.20 -0.77018 ( 98.99%) -0.71720 ( 1.01%) -0.76964 24 160.95 -0.75689 ( 99.08%) -0.71022 ( 0.92%) -0.75646 25 162.87 -0.75020 ( 99.12%) -0.70670 ( 0.88%) -0.74981 26 163.82 -0.74692 ( 99.14%) -0.70498 ( 0.86%) -0.74656 27 174.61 -0.71117 ( 99.33%) -0.68609 ( 0.67%) -0.71100 28 185.38 -0.67784 ( 99.47%) -0.66835 ( 0.53%) -0.67779 29 193.50 -0.65415 ( 99.56%) -0.65565 ( 0.44%) -0.65415 30 197.71 -0.64231 ( 99.59%) -0.64929 ( 0.41%) -0.64234 31 209.65 -0.61022 ( 99.68%) -0.63191 ( 0.32%) -0.61029 32 212.11 -0.60389 ( 99.69%) -0.62846 ( 0.31%) -0.60396 33 222.11 -0.57896 ( 99.74%) -0.61481 ( 0.26%) -0.57905 34 225.58 -0.57060 ( 99.76%) -0.61021 ( 0.24%) -0.57070 35 236.25 -0.54589 ( 99.80%) -0.59652 ( 0.20%) -0.54599 36 246.97 -0.52238 ( 99.83%) -0.58337 ( 0.17%) -0.52249 37 257.47 -0.50055 ( 99.86%) -0.57104 ( 0.14%) -0.50065 38 260.76 -0.49394 ( 99.86%) -0.56729 ( 0.14%) -0.49404 39 278.71 -0.45963 ( 99.90%) -0.54756 ( 0.10%) -0.45972 40 287.73 -0.44344 ( 99.91%) -0.53813 ( 0.09%) -0.44352 41 292.67 -0.43485 ( 99.91%) -0.53308 ( 0.09%) -0.43493 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.391E+21 27279.029 170.285 169.357 ROT 0.791E+08 888.752 2.981 39.123 INT 0.309E+29 28167.782 173.266 208.480 TR 0.210E+29 1481.254 4.968 45.812 TOT 29649.0358 178.2344 254.2918 1063.9570 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.472487E-01 0.825831E+00 0.120822E+00 0.705009E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -143.095544913113 Eh :: ::.................................................:: :: total energy -143.800553652231 Eh :: :: zero point energy 0.778582250822 Eh :: :: G(RRHO) w/o ZPVE -0.073573511704 Eh :: :: G(RRHO) contrib. 0.705008739118 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -143.800553652231 Eh | | TOTAL ENTHALPY -142.974722655423 Eh | | TOTAL FREE ENERGY -143.095544913113 Eh | | GRADIENT NORM 0.000600408040 Eh/α | | HOMO-LUMO GAP 0.254818425279 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:36:37.358 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 58.961 sec * cpu-time: 0 d, 0 h, 11 min, 38.426 sec * ratio c/w: 11.845 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.340 sec * cpu-time: 0 d, 0 h, 0 min, 4.068 sec * ratio c/w: 11.972 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 34.543 sec * cpu-time: 0 d, 0 h, 6 min, 54.224 sec * ratio c/w: 11.991 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 23.795 sec * cpu-time: 0 d, 0 h, 4 min, 37.408 sec * ratio c/w: 11.658 speedup