----------------------------------------------------------- | ===================== | | 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 12:29:00.486 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node309 coordinate file : orca.xyz omp threads : 12 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 250 : : # atomic orbitals 249 : : # shells 141 : : # electrons 273 : : 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 -153.8451502 -0.153845E+03 0.720E+00 0.77 0.0 T 2 -149.4658397 0.437931E+01 0.950E+00 0.17 1.0 T 3 -155.1972262 -0.573139E+01 0.340E+00 0.45 1.0 T 4 -155.4504356 -0.253209E+00 0.229E+00 0.18 1.0 T 5 -155.4757748 -0.253392E-01 0.147E+00 0.03 1.0 T 6 -155.3775313 0.982435E-01 0.277E+00 0.24 1.0 T 7 -155.4428300 -0.652987E-01 0.111E+00 0.20 1.0 T 8 -155.4345684 0.826163E-02 0.135E+00 0.01 1.0 T 9 -155.4750534 -0.404850E-01 0.856E-01 0.11 1.0 T 10 -155.5020655 -0.270121E-01 0.314E-01 0.06 1.0 T 11 -155.4988822 0.318330E-02 0.232E-01 0.11 1.0 T 12 -155.5035098 -0.462754E-02 0.145E-01 0.07 1.0 T 13 -155.5040299 -0.520166E-03 0.553E-02 0.07 1.0 T 14 -155.5030479 0.982013E-03 0.159E-01 0.06 1.0 T 15 -155.5036736 -0.625636E-03 0.989E-02 0.05 1.0 T 16 -155.5041119 -0.438350E-03 0.368E-02 0.07 1.0 T 17 -155.5041801 -0.682441E-04 0.993E-03 0.07 1.1 T 18 -155.5041780 0.216327E-05 0.120E-02 0.07 1.0 T 19 -155.5041823 -0.430932E-05 0.338E-03 0.07 3.2 T 20 -155.5041823 0.443033E-07 0.248E-03 0.07 4.3 T 21 -155.5041824 -0.171151E-06 0.933E-04 0.07 11.4 T 22 -155.5041825 -0.381203E-07 0.651E-04 0.07 16.4 T *** convergence criteria satisfied after 22 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8409941 -22.8846 ... ... ... ... 131 2.0000 -0.4038807 -10.9902 132 2.0000 -0.4003364 -10.8937 133 2.0000 -0.3829026 -10.4193 134 2.0000 -0.3630670 -9.8796 135 2.0000 -0.3524242 -9.5900 136 2.0000 -0.3362039 -9.1486 137 0.7266 -0.3051303 -8.3030 (HOMO) 138 0.1497 -0.3025513 -8.2328 (LUMO) 139 0.1209 -0.3023167 -8.2265 140 0.0028 -0.2986250 -8.1260 141 0.0000 -0.2902645 -7.8985 142 0.0000 -0.2896707 -7.8823 ... ... ... ... 249 1.4377957 39.1244 ------------------------------------------------------------- HL-Gap 0.0025790 Eh 0.0702 eV Fermi-level -0.3124611 Eh -8.5025 eV SCC (total) 0 d, 0 h, 0 min, 0.298 sec SCC setup ... 0 min, 0.003 sec ( 1.010%) Dispersion ... 0 min, 0.003 sec ( 0.876%) classical contributions ... 0 min, 0.000 sec ( 0.098%) integral evaluation ... 0 min, 0.012 sec ( 4.144%) iterations ... 0 min, 0.241 sec ( 80.740%) molecular gradient ... 0 min, 0.038 sec ( 12.662%) printout ... 0 min, 0.001 sec ( 0.451%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -153.746915490416 Eh :: :: total w/o Gsasa/hb -153.706213962055 Eh :: :: gradient norm 0.084231272658 Eh/a0 :: :: HOMO-LUMO gap 0.070178293814 eV :: ::.................................................:: :: SCC energy -155.504182459823 Eh :: :: -> isotropic ES 0.280106958867 Eh :: :: -> anisotropic ES 0.002931713380 Eh :: :: -> anisotropic XC 0.064190665204 Eh :: :: -> dispersion -0.126411197311 Eh :: :: -> Gsolv -0.075621294879 Eh :: :: -> Gelec -0.034919766518 Eh :: :: -> Gsasa -0.045225408233 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.753707987642 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000025 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 264 : : ANC micro-cycles 20 : : degrees of freedom 258 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0023705318774426E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010077 0.010164 0.010258 0.010305 0.010482 0.010682 0.010832 0.010839 0.011178 0.011203 0.011367 Highest eigenvalues 2.085683 2.091976 2.100959 2.114395 2.118261 2.345096 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -155.5041825 -0.155504E+03 0.227E-04 0.07 0.0 T 2 -155.5041823 0.162440E-06 0.169E-03 0.07 6.3 T 3 -155.5041825 -0.152985E-06 0.350E-04 0.07 30.5 T 4 -155.5041825 -0.108098E-07 0.154E-04 0.07 69.4 T SCC iter. ... 0 min, 0.045 sec gradient ... 0 min, 0.037 sec * total energy : -153.7469155 Eh change -0.4517346E-08 Eh gradient norm : 0.0842323 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4396071 α lambda -0.2117620E-01 maximum displ.: 0.2022386 α in ANC's #64, #50, #36, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -155.5651051 -0.155565E+03 0.599E-01 0.02 0.0 T 2 -155.4553306 0.109775E+00 0.246E+00 0.28 1.0 T 3 -155.5582091 -0.102879E+00 0.683E-01 0.22 1.0 T 4 -155.5733912 -0.151820E-01 0.445E-01 0.14 1.0 T 5 -155.5822058 -0.881466E-02 0.153E-01 0.04 1.0 T 6 -155.5767944 0.541142E-02 0.246E-01 0.04 1.0 T 7 -155.5820727 -0.527827E-02 0.227E-01 0.04 1.0 T 8 -155.5838785 -0.180584E-02 0.715E-02 0.06 1.0 T 9 -155.5836629 0.215646E-03 0.927E-02 0.08 1.0 T 10 -155.5840261 -0.363242E-03 0.468E-02 0.07 1.0 T 11 -155.5841214 -0.953033E-04 0.101E-02 0.06 1.1 T 12 -155.5841279 -0.646835E-05 0.529E-03 0.06 2.0 T 13 -155.5841274 0.512570E-06 0.447E-03 0.06 2.4 T 14 -155.5841284 -0.104707E-05 0.182E-03 0.06 5.9 T 15 -155.5841286 -0.177321E-06 0.173E-03 0.06 6.2 T 16 -155.5841287 -0.932559E-07 0.763E-04 0.06 14.0 T 17 -155.5841287 -0.286817E-07 0.312E-04 0.06 34.2 T SCC iter. ... 0 min, 0.180 sec gradient ... 0 min, 0.037 sec * total energy : -153.7633052 Eh change -0.1638973E-01 Eh gradient norm : 0.0463322 Eh/α predicted -0.1263430E-01 ( -22.91%) displ. norm : 0.6333852 α lambda -0.1764904E-01 maximum displ.: 0.2952638 α in ANC's #64, #26, #36, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -155.6165613 -0.155617E+03 0.811E-01 0.03 0.0 T 2 -155.5464991 0.700622E-01 0.194E+00 0.30 1.0 T 3 -155.6344938 -0.879947E-01 0.472E-01 0.07 1.0 T 4 -155.6427630 -0.826920E-02 0.574E-01 0.05 1.0 T 5 -155.6475512 -0.478829E-02 0.165E-01 0.04 1.0 T 6 -155.6454766 0.207467E-02 0.213E-01 0.08 1.0 T 7 -155.6469674 -0.149077E-02 0.198E-01 0.02 1.0 T 8 -155.6479046 -0.937247E-03 0.151E-01 0.05 1.0 T 9 -155.6497585 -0.185392E-02 0.635E-02 0.06 1.0 T 10 -155.6499144 -0.155916E-03 0.182E-02 0.05 1.0 T 11 -155.6499069 0.754326E-05 0.199E-02 0.05 1.0 T 12 -155.6499218 -0.149289E-04 0.100E-02 0.05 1.1 T 13 -155.6499337 -0.118811E-04 0.528E-03 0.05 2.0 T 14 -155.6499345 -0.793332E-06 0.111E-03 0.05 9.6 T 15 -155.6499346 -0.653413E-07 0.115E-03 0.05 9.3 T 16 -155.6499345 0.210361E-07 0.126E-03 0.05 8.4 T 17 -155.6499346 -0.718641E-07 0.350E-04 0.05 30.4 T 18 -155.6499346 -0.649848E-08 0.564E-05 0.05 189.0 T SCC iter. ... 0 min, 0.188 sec gradient ... 0 min, 0.037 sec * total energy : -153.7704849 Eh change -0.7179699E-02 Eh gradient norm : 0.0426563 Eh/α predicted -0.1236472E-01 ( 72.22%) displ. norm : 0.4191769 α lambda -0.7933227E-02 maximum displ.: 0.2579063 α in ANC's #26, #24, #36, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -155.6374826 -0.155637E+03 0.368E-01 0.03 0.0 T 2 -155.5979142 0.395684E-01 0.128E+00 0.20 1.0 T 3 -155.6323751 -0.344609E-01 0.299E-01 0.13 1.0 T 4 -155.6056177 0.267574E-01 0.665E-01 0.04 1.0 T 5 -155.6109486 -0.533091E-02 0.576E-01 0.07 1.0 T 6 -155.6195546 -0.860601E-02 0.455E-01 0.06 1.0 T 7 -155.6393845 -0.198298E-01 0.160E-01 0.07 1.0 T 8 -155.6393794 0.511431E-05 0.117E-01 0.07 1.0 T 9 -155.6404080 -0.102865E-02 0.534E-02 0.06 1.0 T 10 -155.6405961 -0.188145E-03 0.211E-02 0.05 1.0 T 11 -155.6406105 -0.143368E-04 0.135E-02 0.05 1.0 T 12 -155.6406233 -0.128665E-04 0.530E-03 0.05 2.0 T 13 -155.6406257 -0.239918E-05 0.119E-03 0.05 9.0 T 14 -155.6406258 -0.394506E-07 0.105E-03 0.05 10.1 T 15 -155.6406258 0.157185E-07 0.934E-04 0.05 11.4 T 16 -155.6406258 -0.466756E-07 0.483E-04 0.05 22.1 T SCC iter. ... 0 min, 0.168 sec gradient ... 0 min, 0.037 sec * total energy : -153.7716701 Eh change -0.1185133E-02 Eh gradient norm : 0.0394100 Eh/α predicted -0.4663595E-02 ( 293.51%) displ. norm : 0.3604675 α lambda -0.7612221E-02 maximum displ.: 0.2064142 α in ANC's #26, #29, #17, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -155.6218631 -0.155622E+03 0.433E-01 0.01 0.0 T 2 -155.5930805 0.287826E-01 0.107E+00 0.13 1.0 T 3 -155.6208224 -0.277419E-01 0.458E-01 0.06 1.0 T 4 -155.6208335 -0.111032E-04 0.286E-01 0.02 1.0 T 5 -155.6145491 0.628433E-02 0.372E-01 0.11 1.0 T 6 -155.6250313 -0.104822E-01 0.191E-01 0.07 1.0 T 7 -155.6271586 -0.212730E-02 0.986E-02 0.03 1.0 T 8 -155.6276407 -0.482120E-03 0.830E-02 0.03 1.0 T 9 -155.6284370 -0.796293E-03 0.238E-02 0.04 1.0 T 10 -155.6284214 0.155972E-04 0.234E-02 0.05 1.0 T 11 -155.6284538 -0.323990E-04 0.119E-02 0.04 1.0 T 12 -155.6284633 -0.951375E-05 0.502E-03 0.04 2.1 T 13 -155.6284649 -0.161788E-05 0.296E-03 0.04 3.6 T 14 -155.6284654 -0.425896E-06 0.120E-03 0.04 8.9 T 15 -155.6284655 -0.113299E-06 0.634E-04 0.04 16.8 T 16 -155.6284654 0.383340E-07 0.753E-04 0.04 14.2 T SCC iter. ... 0 min, 0.168 sec gradient ... 0 min, 0.038 sec * total energy : -153.7736937 Eh change -0.2023683E-02 Eh gradient norm : 0.0361401 Eh/α predicted -0.4300673E-02 ( 112.52%) displ. norm : 0.2710590 α lambda -0.3452743E-02 maximum displ.: 0.0959324 α in ANC's #17, #29, #13, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -155.6411072 -0.155641E+03 0.257E-01 0.03 0.0 T 2 -155.6259634 0.151438E-01 0.696E-01 0.09 1.0 T 3 -155.6368313 -0.108680E-01 0.302E-01 0.01 1.0 T 4 -155.6416756 -0.484430E-02 0.197E-01 0.05 1.0 T 5 -155.6416865 -0.109046E-04 0.129E-01 0.06 1.0 T 6 -155.6418906 -0.204109E-03 0.121E-01 0.03 1.0 T 7 -155.6430348 -0.114419E-02 0.868E-02 0.02 1.0 T 8 -155.6438358 -0.800962E-03 0.163E-02 0.04 1.0 T 9 -155.6438489 -0.130865E-04 0.876E-03 0.04 1.2 T 10 -155.6438499 -0.105858E-05 0.322E-03 0.04 3.3 T 11 -155.6438494 0.569205E-06 0.319E-03 0.04 3.3 T 12 -155.6438502 -0.853071E-06 0.107E-03 0.04 10.0 T 13 -155.6438503 -0.108384E-06 0.833E-04 0.04 12.8 T 14 -155.6438504 -0.256801E-07 0.165E-04 0.04 64.7 T SCC iter. ... 0 min, 0.147 sec gradient ... 0 min, 0.037 sec * total energy : -153.7757505 Eh change -0.2056746E-02 Eh gradient norm : 0.0105741 Eh/α predicted -0.1853216E-02 ( -9.90%) displ. norm : 0.3701019 α lambda -0.1481094E-02 maximum displ.: 0.1653702 α in ANC's #17, #6, #29, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -155.6460345 -0.155646E+03 0.231E-01 0.01 0.0 T 2 -155.6091723 0.368623E-01 0.108E+00 0.15 1.0 T 3 -155.6357466 -0.265744E-01 0.375E-01 0.13 1.0 T 4 -155.6487909 -0.130443E-01 0.140E-01 0.04 1.0 T 5 -155.6474183 0.137261E-02 0.126E-01 0.03 1.0 T 6 -155.6488000 -0.138167E-02 0.101E-01 0.03 1.0 T 7 -155.6492797 -0.479699E-03 0.767E-02 0.03 1.0 T 8 -155.6495876 -0.307908E-03 0.445E-02 0.04 1.0 T 9 -155.6497585 -0.170859E-03 0.119E-02 0.04 1.0 T 10 -155.6497706 -0.121528E-04 0.445E-03 0.04 2.4 T 11 -155.6497723 -0.170115E-05 0.141E-03 0.04 7.5 T 12 -155.6497724 -0.691052E-07 0.737E-04 0.04 14.5 T 13 -155.6497723 0.732542E-07 0.119E-03 0.04 9.0 T 14 -155.6497724 -0.866587E-07 0.268E-04 0.04 39.7 T SCC iter. ... 0 min, 0.147 sec gradient ... 0 min, 0.038 sec * total energy : -153.7768277 Eh change -0.1077223E-02 Eh gradient norm : 0.0108345 Eh/α predicted -0.8419920E-03 ( -21.84%) displ. norm : 0.5298391 α lambda -0.1469992E-02 maximum displ.: 0.2474310 α in ANC's #17, #15, #13, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -155.6476259 -0.155648E+03 0.192E-01 0.01 0.0 T 2 -155.6180798 0.295461E-01 0.735E-01 0.18 1.0 T 3 -155.6404722 -0.223924E-01 0.303E-01 0.11 1.0 T 4 -155.6503677 -0.989542E-02 0.113E-01 0.03 1.0 T 5 -155.6483808 0.198690E-02 0.137E-01 0.02 1.0 T 6 -155.6483269 0.538758E-04 0.146E-01 0.02 1.0 T 7 -155.6504507 -0.212384E-02 0.712E-02 0.02 1.0 T 8 -155.6509078 -0.457109E-03 0.239E-02 0.04 1.0 T 9 -155.6509345 -0.266769E-04 0.173E-02 0.04 1.0 T 10 -155.6509713 -0.367851E-04 0.274E-03 0.03 3.9 T 11 -155.6509717 -0.447863E-06 0.166E-03 0.03 6.4 T 12 -155.6509719 -0.156402E-06 0.579E-04 0.03 18.4 T 13 -155.6509719 -0.691131E-08 0.258E-04 0.03 41.3 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.038 sec * total energy : -153.7778256 Eh change -0.9979096E-03 Eh gradient norm : 0.0095895 Eh/α predicted -0.9413324E-03 ( -5.67%) displ. norm : 0.4596633 α lambda -0.8686894E-03 maximum displ.: 0.2268136 α in ANC's #17, #16, #15, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -155.6475406 -0.155648E+03 0.172E-01 0.02 0.0 T 2 -155.6217337 0.258069E-01 0.627E-01 0.17 1.0 T 3 -155.6484636 -0.267299E-01 0.110E-01 0.04 1.0 T 4 -155.6454938 0.296977E-02 0.170E-01 0.02 1.0 T 5 -155.6463539 -0.860104E-03 0.157E-01 0.02 1.0 T 6 -155.6489996 -0.264564E-02 0.549E-02 0.03 1.0 T 7 -155.6492002 -0.200669E-03 0.248E-02 0.03 1.0 T 8 -155.6492292 -0.289307E-04 0.170E-02 0.04 1.0 T 9 -155.6492641 -0.349080E-04 0.461E-03 0.03 2.3 T 10 -155.6492652 -0.114200E-05 0.202E-03 0.03 5.3 T 11 -155.6492653 -0.103040E-06 0.127E-03 0.03 8.4 T 12 -155.6492651 0.220968E-06 0.168E-03 0.03 6.4 T 13 -155.6492654 -0.299300E-06 0.292E-04 0.03 36.5 T 14 -155.6492654 0.102298E-07 0.349E-04 0.03 30.6 T SCC iter. ... 0 min, 0.147 sec gradient ... 0 min, 0.037 sec * total energy : -153.7784326 Eh change -0.6069462E-03 Eh gradient norm : 0.0173544 Eh/α predicted -0.5261182E-03 ( -13.32%) displ. norm : 0.4379456 α lambda -0.7435136E-03 maximum displ.: 0.2125093 α in ANC's #17, #16, #8, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -155.6510668 -0.155651E+03 0.150E-01 0.02 0.0 T 2 -155.6248116 0.262552E-01 0.520E-01 0.19 1.0 T 3 -155.6494642 -0.246526E-01 0.171E-01 0.04 1.0 T 4 -155.6509477 -0.148351E-02 0.144E-01 0.03 1.0 T 5 -155.6532850 -0.233724E-02 0.564E-02 0.03 1.0 T 6 -155.6519232 0.136175E-02 0.100E-01 0.02 1.0 T 7 -155.6533344 -0.141120E-02 0.287E-02 0.04 1.0 T 8 -155.6533881 -0.536737E-04 0.946E-03 0.04 1.1 T 9 -155.6533921 -0.399622E-05 0.386E-03 0.03 2.8 T 10 -155.6533924 -0.375869E-06 0.197E-03 0.03 5.4 T 11 -155.6533921 0.370385E-06 0.238E-03 0.03 4.5 T 12 -155.6533928 -0.706334E-06 0.518E-04 0.03 20.6 T 13 -155.6533928 -0.428903E-08 0.267E-04 0.03 39.9 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.038 sec * total energy : -153.7789257 Eh change -0.4931608E-03 Eh gradient norm : 0.0082816 Eh/α predicted -0.4430621E-03 ( -10.16%) displ. norm : 0.3987298 α lambda -0.6082999E-03 maximum displ.: 0.1612409 α in ANC's #17, #10, #16, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -155.6511868 -0.155651E+03 0.138E-01 0.03 0.0 T 2 -155.6328639 0.183230E-01 0.409E-01 0.12 1.0 T 3 -155.6505043 -0.176404E-01 0.132E-01 0.03 1.0 T 4 -155.6485541 0.195016E-02 0.166E-01 0.03 1.0 T 5 -155.6496749 -0.112075E-02 0.135E-01 0.06 1.0 T 6 -155.6519461 -0.227121E-02 0.374E-02 0.04 1.0 T 7 -155.6520113 -0.651907E-04 0.167E-02 0.04 1.0 T 8 -155.6520435 -0.322923E-04 0.693E-03 0.04 1.5 T 9 -155.6520447 -0.111839E-05 0.523E-03 0.04 2.0 T 10 -155.6520477 -0.300821E-05 0.194E-03 0.04 5.5 T 11 -155.6520480 -0.301658E-06 0.844E-04 0.04 12.6 T 12 -155.6520480 -0.260594E-07 0.425E-04 0.04 25.1 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.037 sec * total energy : -153.7793250 Eh change -0.3993283E-03 Eh gradient norm : 0.0088993 Eh/α predicted -0.3525102E-03 ( -11.72%) displ. norm : 0.3481126 α lambda -0.4267100E-03 maximum displ.: 0.1348632 α in ANC's #8, #10, #16, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -155.6537855 -0.155654E+03 0.103E-01 0.04 0.0 T 2 -155.6392984 0.144871E-01 0.366E-01 0.12 1.0 T 3 -155.6525825 -0.132840E-01 0.124E-01 0.03 1.0 T 4 -155.6527476 -0.165112E-03 0.110E-01 0.06 1.0 T 5 -155.6539111 -0.116346E-02 0.776E-02 0.04 1.0 T 6 -155.6543277 -0.416627E-03 0.206E-02 0.05 1.0 T 7 -155.6543631 -0.354201E-04 0.833E-03 0.04 1.3 T 8 -155.6543668 -0.367891E-05 0.288E-03 0.04 3.7 T 9 -155.6543670 -0.190633E-06 0.215E-03 0.04 5.0 T 10 -155.6543671 -0.120582E-06 0.984E-04 0.04 10.8 T 11 -155.6543671 -0.418225E-07 0.576E-04 0.04 18.5 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.038 sec * total energy : -153.7796398 Eh change -0.3147375E-03 Eh gradient norm : 0.0069514 Eh/α predicted -0.2392122E-03 ( -24.00%) displ. norm : 0.4148533 α lambda -0.4019377E-03 maximum displ.: 0.1647409 α in ANC's #8, #10, #16, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -155.6536339 -0.155654E+03 0.115E-01 0.05 0.0 T 2 -155.6427439 0.108899E-01 0.350E-01 0.09 1.0 T 3 -155.6507311 -0.798717E-02 0.165E-01 0.03 1.0 T 4 -155.6534022 -0.267112E-02 0.860E-02 0.06 1.0 T 5 -155.6539696 -0.567359E-03 0.772E-02 0.04 1.0 T 6 -155.6541979 -0.228341E-03 0.215E-02 0.05 1.0 T 7 -155.6542470 -0.491004E-04 0.114E-02 0.05 1.0 T 8 -155.6542619 -0.148480E-04 0.358E-03 0.05 3.0 T 9 -155.6542624 -0.508760E-06 0.190E-03 0.05 5.6 T 10 -155.6542625 -0.923993E-07 0.901E-04 0.05 11.8 T 11 -155.6542625 -0.120439E-07 0.567E-04 0.05 18.8 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.038 sec * total energy : -153.7799469 Eh change -0.3071172E-03 Eh gradient norm : 0.0081085 Eh/α predicted -0.2355577E-03 ( -23.30%) displ. norm : 0.4502303 α lambda -0.4161444E-03 maximum displ.: 0.1857742 α in ANC's #8, #10, #6, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -155.6549022 -0.155655E+03 0.952E-02 0.06 0.0 T 2 -155.6513287 0.357347E-02 0.185E-01 0.04 1.0 T 3 -155.6534360 -0.210724E-02 0.112E-01 0.08 1.0 T 4 -155.6525746 0.861320E-03 0.150E-01 0.03 1.0 T 5 -155.6547719 -0.219727E-02 0.781E-02 0.06 1.0 T 6 -155.6550518 -0.279857E-03 0.182E-02 0.06 1.0 T 7 -155.6550690 -0.172379E-04 0.395E-03 0.05 2.7 T 8 -155.6550683 0.666724E-06 0.341E-03 0.05 3.1 T 9 -155.6550692 -0.833080E-06 0.215E-03 0.05 5.0 T 10 -155.6550695 -0.307812E-06 0.137E-03 0.05 7.8 T 11 -155.6550696 -0.100443E-06 0.434E-04 0.05 24.6 T 12 -155.6550696 -0.578541E-08 0.296E-04 0.05 36.1 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.038 sec * total energy : -153.7802421 Eh change -0.2951656E-03 Eh gradient norm : 0.0066608 Eh/α predicted -0.2502509E-03 ( -15.22%) displ. norm : 0.4569578 α lambda -0.3566753E-03 maximum displ.: 0.1936238 α in ANC's #8, #10, #16, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -155.6523980 -0.155652E+03 0.122E-01 0.06 0.0 T 2 -155.6461981 0.619996E-02 0.315E-01 0.06 1.0 T 3 -155.6517279 -0.552979E-02 0.117E-01 0.04 1.0 T 4 -155.6516599 0.679842E-04 0.108E-01 0.09 1.0 T 5 -155.6522840 -0.624150E-03 0.920E-02 0.04 1.0 T 6 -155.6530998 -0.815801E-03 0.336E-02 0.06 1.0 T 7 -155.6532048 -0.104948E-03 0.129E-02 0.06 1.0 T 8 -155.6532220 -0.172689E-04 0.264E-03 0.06 4.0 T 9 -155.6532220 0.272087E-07 0.197E-03 0.06 5.4 T 10 -155.6532222 -0.176497E-06 0.896E-04 0.06 11.9 T 11 -155.6532222 -0.822547E-08 0.524E-04 0.06 20.3 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.038 sec * total energy : -153.7804810 Eh change -0.2389243E-03 Eh gradient norm : 0.0095103 Eh/α predicted -0.2155780E-03 ( -9.77%) displ. norm : 0.3514019 α lambda -0.3507565E-03 maximum displ.: 0.1511761 α in ANC's #8, #5, #3, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -155.6569594 -0.155657E+03 0.820E-02 0.07 0.0 T 2 -155.6353391 0.216203E-01 0.384E-01 0.07 1.0 T 3 -155.6568838 -0.215447E-01 0.775E-02 0.06 1.0 T 4 -155.6569790 -0.951951E-04 0.809E-02 0.06 1.0 T 5 -155.6573648 -0.385779E-03 0.509E-02 0.06 1.0 T 6 -155.6575065 -0.141693E-03 0.150E-02 0.06 1.0 T 7 -155.6575079 -0.139519E-05 0.926E-03 0.06 1.2 T 8 -155.6575159 -0.803795E-05 0.377E-03 0.06 2.8 T 9 -155.6575170 -0.102965E-05 0.125E-03 0.06 8.5 T 10 -155.6575170 0.494168E-08 0.922E-04 0.06 11.6 T 11 -155.6575170 -0.239439E-07 0.475E-04 0.06 22.5 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.038 sec * total energy : -153.7806747 Eh change -0.1937029E-03 Eh gradient norm : 0.0069887 Eh/α predicted -0.1970382E-03 ( 1.72%) displ. norm : 0.4128288 α lambda -0.2837203E-03 maximum displ.: 0.1840998 α in ANC's #8, #10, #2, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -155.6521786 -0.155652E+03 0.105E-01 0.05 0.0 T 2 -155.6428906 0.928799E-02 0.307E-01 0.14 1.0 T 3 -155.6524240 -0.953340E-02 0.638E-02 0.05 1.0 T 4 -155.6523504 0.735491E-04 0.703E-02 0.07 1.0 T 5 -155.6525061 -0.155704E-03 0.390E-02 0.05 1.0 T 6 -155.6525352 -0.290518E-04 0.336E-02 0.06 1.0 T 7 -155.6526602 -0.124959E-03 0.814E-03 0.06 1.3 T 8 -155.6526674 -0.722475E-05 0.250E-03 0.06 4.3 T 9 -155.6526679 -0.509004E-06 0.128E-03 0.06 8.4 T 10 -155.6526679 0.660035E-08 0.111E-03 0.06 9.6 T 11 -155.6526680 -0.109468E-06 0.303E-04 0.06 35.2 T 12 -155.6526680 -0.183184E-08 0.197E-04 0.06 54.1 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.038 sec * total energy : -153.7808145 Eh change -0.1398288E-03 Eh gradient norm : 0.0097803 Eh/α predicted -0.1660597E-03 ( 18.76%) displ. norm : 0.1963541 α lambda -0.2387446E-03 maximum displ.: 0.0816997 α in ANC's #3, #8, #2, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -155.6540075 -0.155654E+03 0.781E-02 0.07 0.0 T 2 -155.6386102 0.153973E-01 0.337E-01 0.06 1.0 T 3 -155.6519909 -0.133807E-01 0.158E-01 0.08 1.0 T 4 -155.6546394 -0.264847E-02 0.336E-02 0.06 1.0 T 5 -155.6547039 -0.645242E-04 0.205E-02 0.06 1.0 T 6 -155.6547118 -0.786514E-05 0.149E-02 0.06 1.0 T 7 -155.6547107 0.109870E-05 0.921E-03 0.06 1.2 T 8 -155.6547180 -0.732439E-05 0.342E-03 0.06 3.1 T 9 -155.6547188 -0.830514E-06 0.147E-03 0.06 7.2 T 10 -155.6547190 -0.132039E-06 0.648E-04 0.06 16.4 T 11 -155.6547190 -0.132585E-07 0.362E-04 0.06 29.5 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.038 sec * total energy : -153.7809557 Eh change -0.1412235E-03 Eh gradient norm : 0.0090059 Eh/α predicted -0.1239764E-03 ( -12.21%) displ. norm : 0.2716518 α lambda -0.2571075E-03 maximum displ.: 0.1196895 α in ANC's #3, #8, #2, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -155.6579927 -0.155658E+03 0.568E-02 0.06 0.0 T 2 -155.6569775 0.101518E-02 0.107E-01 0.09 1.0 T 3 -155.6571052 -0.127704E-03 0.811E-02 0.04 1.0 T 4 -155.6578115 -0.706333E-03 0.466E-02 0.07 1.0 T 5 -155.6580112 -0.199623E-03 0.218E-02 0.06 1.0 T 6 -155.6580240 -0.128536E-04 0.214E-02 0.06 1.0 T 7 -155.6580592 -0.351636E-04 0.549E-03 0.06 1.9 T 8 -155.6580610 -0.180646E-05 0.173E-03 0.06 6.2 T 9 -155.6580611 -0.903087E-07 0.112E-03 0.06 9.5 T 10 -155.6580611 0.402520E-08 0.924E-04 0.06 11.5 T 11 -155.6580611 -0.413079E-07 0.356E-04 0.06 30.0 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.038 sec * total energy : -153.7811192 Eh change -0.1634471E-03 Eh gradient norm : 0.0085410 Eh/α predicted -0.1380424E-03 ( -15.54%) displ. norm : 0.3715050 α lambda -0.1990921E-03 maximum displ.: 0.1572991 α in ANC's #8, #3, #2, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -155.6567965 -0.155657E+03 0.676E-02 0.07 0.0 T 2 -155.6552705 0.152603E-02 0.133E-01 0.05 1.0 T 3 -155.6559756 -0.705176E-03 0.853E-02 0.09 1.0 T 4 -155.6565448 -0.569122E-03 0.602E-02 0.05 1.0 T 5 -155.6566801 -0.135347E-03 0.512E-02 0.07 1.0 T 6 -155.6568678 -0.187717E-03 0.913E-03 0.06 1.2 T 7 -155.6568727 -0.489450E-05 0.292E-03 0.06 3.6 T 8 -155.6568727 0.344896E-07 0.232E-03 0.06 4.6 T 9 -155.6568731 -0.395344E-06 0.113E-03 0.06 9.4 T 10 -155.6568732 -0.916073E-07 0.653E-04 0.06 16.3 T 11 -155.6568732 -0.177771E-07 0.215E-04 0.06 49.6 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.038 sec * total energy : -153.7812794 Eh change -0.1601618E-03 Eh gradient norm : 0.0055438 Eh/α predicted -0.1132897E-03 ( -29.27%) displ. norm : 0.4973862 α lambda -0.2599216E-03 maximum displ.: 0.2291401 α in ANC's #3, #8, #2, ... * RMSD in coord.: 0.5970897 α energy gain -0.3436387E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0024361592776698E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010086 0.010232 0.010337 0.010388 0.010708 0.010846 0.010986 0.011356 0.011442 0.011548 0.011835 Highest eigenvalues 2.138354 2.146322 2.170333 2.172755 2.173598 2.455978 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -155.6562318 -0.155656E+03 0.823E-02 0.07 0.0 T 2 -155.6559699 0.261903E-03 0.104E-01 0.06 1.0 T 3 -155.6558562 0.113697E-03 0.698E-02 0.08 1.0 T 4 -155.6545842 0.127193E-02 0.116E-01 0.05 1.0 T 5 -155.6556436 -0.105936E-02 0.769E-02 0.08 1.0 T 6 -155.6562740 -0.630383E-03 0.124E-02 0.07 1.0 T 7 -155.6562810 -0.707239E-05 0.392E-03 0.07 2.7 T 8 -155.6562818 -0.738475E-06 0.249E-03 0.06 4.3 T 9 -155.6562820 -0.172301E-06 0.116E-03 0.06 9.2 T 10 -155.6562819 0.403412E-07 0.113E-03 0.06 9.5 T 11 -155.6562821 -0.138797E-06 0.291E-04 0.06 36.7 T 12 -155.6562821 -0.173324E-08 0.193E-04 0.06 55.1 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.037 sec * total energy : -153.7814671 Eh change -0.1877351E-03 Eh gradient norm : 0.0064307 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0659237 α lambda -0.7434284E-04 maximum displ.: 0.0306180 α in ANC's #3, #9, #14, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -155.6573628 -0.155657E+03 0.216E-02 0.07 0.0 T 2 -155.6563298 0.103298E-02 0.873E-02 0.05 1.0 T 3 -155.6573586 -0.102884E-02 0.201E-02 0.07 1.0 T 4 -155.6573799 -0.213372E-04 0.161E-02 0.06 1.0 T 5 -155.6573944 -0.144723E-04 0.986E-03 0.06 1.1 T 6 -155.6573969 -0.244875E-05 0.453E-03 0.06 2.4 T 7 -155.6573973 -0.388287E-06 0.183E-03 0.06 5.8 T 8 -155.6573975 -0.248741E-06 0.695E-04 0.06 15.3 T 9 -155.6573975 -0.243355E-07 0.345E-04 0.06 30.9 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.038 sec * total energy : -153.7815538 Eh change -0.8671902E-04 Eh gradient norm : 0.0026112 Eh/α predicted -0.5326074E-04 ( -38.58%) displ. norm : 0.2087557 α lambda -0.2040843E-03 maximum displ.: 0.1006319 α in ANC's #3, #9, #14, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -155.6580892 -0.155658E+03 0.568E-02 0.07 0.0 T 2 -155.6539236 0.416556E-02 0.181E-01 0.04 1.0 T 3 -155.6576642 -0.374065E-02 0.723E-02 0.08 1.0 T 4 -155.6581724 -0.508190E-03 0.373E-02 0.06 1.0 T 5 -155.6582405 -0.680469E-04 0.269E-02 0.06 1.0 T 6 -155.6582531 -0.126076E-04 0.112E-02 0.06 1.0 T 7 -155.6582552 -0.214824E-05 0.415E-03 0.06 2.6 T 8 -155.6582567 -0.151012E-05 0.123E-03 0.06 8.7 T 9 -155.6582568 -0.261773E-07 0.834E-04 0.06 12.8 T 10 -155.6582568 -0.413013E-07 0.413E-04 0.06 25.8 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.038 sec * total energy : -153.7816967 Eh change -0.1429058E-03 Eh gradient norm : 0.0047319 Eh/α predicted -0.1064908E-03 ( -25.48%) displ. norm : 0.2444879 α lambda -0.1480818E-03 maximum displ.: 0.1240861 α in ANC's #3, #9, #14, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -155.6576989 -0.155658E+03 0.643E-02 0.07 0.0 T 2 -155.6558695 0.182942E-02 0.141E-01 0.05 1.0 T 3 -155.6571015 -0.123199E-02 0.751E-02 0.09 1.0 T 4 -155.6575320 -0.430488E-03 0.546E-02 0.05 1.0 T 5 -155.6577973 -0.265305E-03 0.311E-02 0.07 1.0 T 6 -155.6578307 -0.333580E-04 0.114E-02 0.06 1.0 T 7 -155.6578357 -0.507925E-05 0.361E-03 0.06 3.0 T 8 -155.6578366 -0.864021E-06 0.139E-03 0.06 7.7 T 9 -155.6578367 -0.886580E-07 0.102E-03 0.06 10.5 T 10 -155.6578367 -0.259213E-07 0.587E-04 0.06 18.1 T 11 -155.6578367 -0.151406E-07 0.218E-04 0.06 48.9 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.037 sec * total energy : -153.7818051 Eh change -0.1084210E-03 Eh gradient norm : 0.0067551 Eh/α predicted -0.7864798E-04 ( -27.46%) displ. norm : 0.4471098 α lambda -0.2693613E-03 maximum displ.: 0.2273255 α in ANC's #3, #9, #14, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -155.6551763 -0.155655E+03 0.107E-01 0.07 0.0 T 2 -155.6497754 0.540090E-02 0.226E-01 0.04 1.0 T 3 -155.6533782 -0.360280E-02 0.134E-01 0.11 1.0 T 4 -155.6552227 -0.184441E-02 0.704E-02 0.05 1.0 T 5 -155.6555084 -0.285791E-03 0.485E-02 0.07 1.0 T 6 -155.6555918 -0.833308E-04 0.169E-02 0.07 1.0 T 7 -155.6556035 -0.117502E-04 0.486E-03 0.07 2.2 T 8 -155.6556042 -0.664743E-06 0.241E-03 0.07 4.4 T 9 -155.6556045 -0.271569E-06 0.119E-03 0.06 9.0 T 10 -155.6556045 -0.371983E-07 0.744E-04 0.06 14.3 T 11 -155.6556045 -0.106766E-07 0.374E-04 0.06 28.5 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.038 sec * total energy : -153.7819104 Eh change -0.1052444E-03 Eh gradient norm : 0.0082002 Eh/α predicted -0.1616052E-03 ( 53.55%) displ. norm : 0.2192442 α lambda -0.2445446E-03 maximum displ.: 0.1176106 α in ANC's #3, #9, #5, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -155.6555123 -0.155656E+03 0.589E-02 0.07 0.0 T 2 -155.6552243 0.287903E-03 0.906E-02 0.06 1.0 T 3 -155.6553692 -0.144822E-03 0.432E-02 0.08 1.0 T 4 -155.6546574 0.711776E-03 0.819E-02 0.05 1.0 T 5 -155.6554830 -0.825611E-03 0.284E-02 0.07 1.0 T 6 -155.6555637 -0.806435E-04 0.950E-03 0.07 1.1 T 7 -155.6555651 -0.140810E-05 0.307E-03 0.07 3.5 T 8 -155.6555655 -0.417911E-06 0.124E-03 0.06 8.6 T 9 -155.6555655 -0.315656E-07 0.937E-04 0.06 11.4 T 10 -155.6555656 -0.761267E-07 0.474E-04 0.06 22.5 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.038 sec * total energy : -153.7820954 Eh change -0.1850649E-03 Eh gradient norm : 0.0052322 Eh/α predicted -0.1281506E-03 ( -30.75%) displ. norm : 0.3302705 α lambda -0.2695423E-03 maximum displ.: 0.1819343 α in ANC's #3, #9, #5, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -155.6562514 -0.155656E+03 0.716E-02 0.07 0.0 T 2 -155.6542277 0.202374E-02 0.146E-01 0.04 1.0 T 3 -155.6551847 -0.956953E-03 0.962E-02 0.10 1.0 T 4 -155.6562110 -0.102630E-02 0.446E-02 0.06 1.0 T 5 -155.6563020 -0.909955E-04 0.242E-02 0.07 1.0 T 6 -155.6563523 -0.503698E-04 0.104E-02 0.07 1.0 T 7 -155.6563560 -0.370065E-05 0.345E-03 0.07 3.1 T 8 -155.6563562 -0.127398E-06 0.122E-03 0.07 8.7 T 9 -155.6563562 -0.746662E-07 0.601E-04 0.07 17.7 T 10 -155.6563562 -0.123268E-08 0.473E-04 0.07 22.5 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.037 sec * total energy : -153.7823024 Eh change -0.2069294E-03 Eh gradient norm : 0.0047815 Eh/α predicted -0.1494730E-03 ( -27.77%) displ. norm : 0.4714363 α lambda -0.2670411E-03 maximum displ.: 0.2604315 α in ANC's #3, #5, #9, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -155.6547725 -0.155655E+03 0.100E-01 0.08 0.0 T 2 -155.6476963 0.707611E-02 0.246E-01 0.04 1.0 T 3 -155.6531993 -0.550298E-02 0.131E-01 0.11 1.0 T 4 -155.6549814 -0.178203E-02 0.505E-02 0.06 1.0 T 5 -155.6550306 -0.491973E-04 0.326E-02 0.07 1.0 T 6 -155.6550820 -0.514007E-04 0.123E-02 0.07 1.0 T 7 -155.6550860 -0.408207E-05 0.452E-03 0.07 2.4 T 8 -155.6550868 -0.793201E-06 0.173E-03 0.07 6.2 T 9 -155.6550870 -0.131949E-06 0.818E-04 0.07 13.0 T 10 -155.6550869 0.118361E-07 0.715E-04 0.07 14.9 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.038 sec * total energy : -153.7825322 Eh change -0.2298008E-03 Eh gradient norm : 0.0073712 Eh/α predicted -0.1631968E-03 ( -28.98%) displ. norm : 0.5525539 α lambda -0.3499055E-03 maximum displ.: 0.3038739 α in ANC's #3, #5, #9, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -155.6539728 -0.155654E+03 0.110E-01 0.08 0.0 T 2 -155.6418981 0.120747E-01 0.306E-01 0.04 1.0 T 3 -155.6527737 -0.108756E-01 0.131E-01 0.10 1.0 T 4 -155.6542845 -0.151074E-02 0.558E-02 0.07 1.0 T 5 -155.6543072 -0.227866E-04 0.342E-02 0.07 1.0 T 6 -155.6543478 -0.405846E-04 0.103E-02 0.07 1.0 T 7 -155.6543502 -0.232817E-05 0.484E-03 0.07 2.2 T 8 -155.6543511 -0.901046E-06 0.218E-03 0.07 4.9 T 9 -155.6543512 -0.154587E-06 0.103E-03 0.07 10.4 T 10 -155.6543512 0.281918E-07 0.849E-04 0.07 12.6 T 11 -155.6543512 -0.458159E-07 0.273E-04 0.07 39.0 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.038 sec * total energy : -153.7828338 Eh change -0.3016413E-03 Eh gradient norm : 0.0082073 Eh/α predicted -0.2283715E-03 ( -24.29%) displ. norm : 0.6564724 α lambda -0.4288984E-03 maximum displ.: 0.3592366 α in ANC's #3, #5, #9, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -155.6514619 -0.155651E+03 0.124E-01 0.08 0.0 T 2 -155.6404390 0.110229E-01 0.297E-01 0.04 1.0 T 3 -155.6497131 -0.927406E-02 0.146E-01 0.12 1.0 T 4 -155.6517577 -0.204461E-02 0.662E-02 0.07 1.0 T 5 -155.6517714 -0.136462E-04 0.408E-02 0.07 1.0 T 6 -155.6518425 -0.711268E-04 0.959E-03 0.07 1.1 T 7 -155.6518442 -0.170629E-05 0.478E-03 0.07 2.2 T 8 -155.6518443 -0.152601E-06 0.268E-03 0.07 4.0 T 9 -155.6518446 -0.277797E-06 0.114E-03 0.07 9.3 T 10 -155.6518446 0.790433E-08 0.843E-04 0.07 12.6 T 11 -155.6518446 -0.328112E-07 0.319E-04 0.07 33.4 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.037 sec * total energy : -153.7832232 Eh change -0.3893794E-03 Eh gradient norm : 0.0093677 Eh/α predicted -0.3068717E-03 ( -21.19%) displ. norm : 0.6972986 α lambda -0.6152298E-03 maximum displ.: 0.3722950 α in ANC's #3, #5, #9, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -155.6540389 -0.155654E+03 0.120E-01 0.08 0.0 T 2 -155.6433333 0.107055E-01 0.285E-01 0.04 1.0 T 3 -155.6528672 -0.953381E-02 0.127E-01 0.11 1.0 T 4 -155.6542965 -0.142938E-02 0.704E-02 0.07 1.0 T 5 -155.6542945 0.202736E-05 0.360E-02 0.07 1.0 T 6 -155.6543295 -0.350306E-04 0.758E-03 0.07 1.4 T 7 -155.6543306 -0.104863E-05 0.518E-03 0.07 2.1 T 8 -155.6543311 -0.531990E-06 0.267E-03 0.07 4.0 T 9 -155.6543311 0.610330E-07 0.159E-03 0.07 6.7 T 10 -155.6543312 -0.888729E-07 0.681E-04 0.07 15.7 T 11 -155.6543312 -0.359880E-07 0.285E-04 0.07 37.4 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.038 sec * total energy : -153.7837114 Eh change -0.4882496E-03 Eh gradient norm : 0.0081405 Eh/α predicted -0.4571869E-03 ( -6.36%) displ. norm : 0.7714353 α lambda -0.6468511E-03 maximum displ.: 0.4129125 α in ANC's #3, #9, #5, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -155.6482074 -0.155648E+03 0.137E-01 0.07 0.0 T 2 -155.6459518 0.225564E-02 0.178E-01 0.04 1.0 T 3 -155.6456120 0.339757E-03 0.153E-01 0.13 1.0 T 4 -155.6474177 -0.180563E-02 0.110E-01 0.05 1.0 T 5 -155.6480939 -0.676225E-03 0.604E-02 0.09 1.0 T 6 -155.6484079 -0.314053E-03 0.212E-02 0.07 1.0 T 7 -155.6484574 -0.494051E-04 0.722E-03 0.07 1.5 T 8 -155.6484614 -0.406500E-05 0.352E-03 0.07 3.0 T 9 -155.6484626 -0.114315E-05 0.148E-03 0.07 7.2 T 10 -155.6484626 -0.704370E-08 0.141E-03 0.07 7.6 T 11 -155.6484625 0.211841E-07 0.754E-04 0.07 14.1 T 12 -155.6484626 -0.512310E-07 0.300E-04 0.07 35.5 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.038 sec * total energy : -153.7842278 Eh change -0.5163295E-03 Eh gradient norm : 0.0123197 Eh/α predicted -0.5159013E-03 ( -0.08%) displ. norm : 0.5606860 α lambda -0.7472821E-03 maximum displ.: 0.2502500 α in ANC's #3, #7, #9, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -155.6572739 -0.155657E+03 0.102E-01 0.07 0.0 T 2 -155.6561222 0.115171E-02 0.127E-01 0.04 1.0 T 3 -155.6552972 0.824914E-03 0.124E-01 0.12 1.0 T 4 -155.6566050 -0.130775E-02 0.959E-02 0.05 1.0 T 5 -155.6572272 -0.622191E-03 0.330E-02 0.08 1.0 T 6 -155.6573375 -0.110270E-03 0.120E-02 0.07 1.0 T 7 -155.6573464 -0.897822E-05 0.577E-03 0.07 1.8 T 8 -155.6573487 -0.230047E-05 0.322E-03 0.07 3.3 T 9 -155.6573501 -0.134134E-05 0.104E-03 0.07 10.2 T 10 -155.6573501 -0.194795E-07 0.429E-04 0.07 24.8 T 11 -155.6573501 0.342433E-08 0.417E-04 0.07 25.6 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.038 sec * total energy : -153.7847268 Eh change -0.4990301E-03 Eh gradient norm : 0.0136484 Eh/α predicted -0.4911036E-03 ( -1.59%) displ. norm : 0.7365853 α lambda -0.7402619E-03 maximum displ.: 0.3758090 α in ANC's #3, #9, #5, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -155.6504579 -0.155650E+03 0.128E-01 0.07 0.0 T 2 -155.6504058 0.521083E-04 0.126E-01 0.06 1.0 T 3 -155.6502806 0.125173E-03 0.768E-02 0.08 1.0 T 4 -155.6425195 0.776109E-02 0.240E-01 0.03 1.0 T 5 -155.6503468 -0.782733E-02 0.442E-02 0.08 1.0 T 6 -155.6505356 -0.188723E-03 0.105E-02 0.07 1.0 T 7 -155.6505374 -0.184917E-05 0.589E-03 0.07 1.8 T 8 -155.6505406 -0.321360E-05 0.239E-03 0.07 4.5 T 9 -155.6505406 0.729483E-08 0.141E-03 0.07 7.6 T 10 -155.6505407 -0.472874E-07 0.674E-04 0.07 15.8 T 11 -155.6505407 0.135344E-08 0.449E-04 0.07 23.7 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.038 sec * total energy : -153.7853723 Eh change -0.6455234E-03 Eh gradient norm : 0.0140272 Eh/α predicted -0.5709511E-03 ( -11.55%) displ. norm : 0.5725207 α lambda -0.1064741E-02 maximum displ.: 0.2577164 α in ANC's #9, #3, #5, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -155.6561236 -0.155656E+03 0.125E-01 0.09 0.0 T 2 -155.6365363 0.195873E-01 0.380E-01 0.05 1.0 T 3 -155.6556241 -0.190878E-01 0.131E-01 0.10 1.0 T 4 -155.6565332 -0.909128E-03 0.667E-02 0.06 1.0 T 5 -155.6566103 -0.770550E-04 0.317E-02 0.06 1.0 T 6 -155.6566278 -0.175519E-04 0.184E-02 0.06 1.0 T 7 -155.6566623 -0.345123E-04 0.582E-03 0.07 1.8 T 8 -155.6566644 -0.204501E-05 0.278E-03 0.07 3.8 T 9 -155.6566645 -0.161641E-06 0.124E-03 0.07 8.6 T 10 -155.6566645 0.108492E-07 0.780E-04 0.07 13.7 T 11 -155.6566646 -0.330432E-07 0.371E-04 0.07 28.8 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.038 sec * total energy : -153.7859726 Eh change -0.6002720E-03 Eh gradient norm : 0.0181279 Eh/α predicted -0.7068717E-03 ( 17.76%) displ. norm : 0.7335984 α lambda -0.9856552E-03 maximum displ.: 0.3630739 α in ANC's #3, #9, #5, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -155.6478523 -0.155648E+03 0.168E-01 0.04 0.0 T 2 -155.6398731 0.797922E-02 0.305E-01 0.26 1.0 T 3 -155.6493686 -0.949545E-02 0.782E-02 0.07 1.0 T 4 -155.6492438 0.124821E-03 0.832E-02 0.05 1.0 T 5 -155.6494833 -0.239569E-03 0.412E-02 0.06 1.0 T 6 -155.6493729 0.110407E-03 0.337E-02 0.05 1.0 T 7 -155.6495144 -0.141460E-03 0.134E-02 0.07 1.0 T 8 -155.6495385 -0.240817E-04 0.389E-03 0.06 2.7 T 9 -155.6495383 0.178374E-06 0.241E-03 0.06 4.4 T 10 -155.6495387 -0.372541E-06 0.109E-03 0.06 9.7 T 11 -155.6495387 -0.358149E-07 0.632E-04 0.06 16.9 T 12 -155.6495387 -0.227624E-07 0.338E-04 0.06 31.5 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.038 sec * total energy : -153.7867290 Eh change -0.7564139E-03 Eh gradient norm : 0.0197651 Eh/α predicted -0.7580556E-03 ( 0.22%) displ. norm : 0.5916128 α lambda -0.9716142E-03 maximum displ.: 0.2703433 α in ANC's #3, #9, #2, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -155.6485328 -0.155649E+03 0.121E-01 0.07 0.0 T 2 -155.6413350 0.719786E-02 0.288E-01 0.03 1.0 T 3 -155.6461054 -0.477041E-02 0.152E-01 0.12 1.0 T 4 -155.6486224 -0.251698E-02 0.665E-02 0.05 1.0 T 5 -155.6488229 -0.200568E-03 0.400E-02 0.07 1.0 T 6 -155.6489598 -0.136821E-03 0.158E-02 0.06 1.0 T 7 -155.6489654 -0.561122E-05 0.493E-03 0.06 2.2 T 8 -155.6489666 -0.122868E-05 0.240E-03 0.06 4.4 T 9 -155.6489666 -0.202321E-07 0.172E-03 0.06 6.2 T 10 -155.6489667 -0.735296E-07 0.839E-04 0.06 12.7 T 11 -155.6489667 -0.107580E-07 0.451E-04 0.06 23.6 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.038 sec * total energy : -153.7874864 Eh change -0.7574099E-03 Eh gradient norm : 0.0201428 Eh/α predicted -0.6558459E-03 ( -13.41%) displ. norm : 0.6092175 α lambda -0.1146705E-02 maximum displ.: 0.2549318 α in ANC's #9, #2, #3, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -155.6581490 -0.155658E+03 0.115E-01 0.07 0.0 T 2 -155.6575517 0.597215E-03 0.164E-01 0.05 1.0 T 3 -155.6569837 0.568027E-03 0.100E-01 0.10 1.0 T 4 -155.6553059 0.167779E-02 0.148E-01 0.03 1.0 T 5 -155.6580433 -0.273738E-02 0.431E-02 0.07 1.0 T 6 -155.6581876 -0.144294E-03 0.179E-02 0.07 1.0 T 7 -155.6582229 -0.353490E-04 0.558E-03 0.06 1.9 T 8 -155.6582267 -0.378332E-05 0.249E-03 0.06 4.3 T 9 -155.6582267 0.597635E-07 0.138E-03 0.06 7.7 T 10 -155.6582267 -0.578241E-07 0.859E-04 0.06 12.4 T 11 -155.6582268 -0.701220E-07 0.378E-04 0.06 28.2 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.038 sec * total energy : -153.7884064 Eh change -0.9199857E-03 Eh gradient norm : 0.0186802 Eh/α predicted -0.7861509E-03 ( -14.55%) displ. norm : 0.7597499 α lambda -0.1322376E-02 maximum displ.: 0.3415051 α in ANC's #9, #3, #2, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -155.6553191 -0.155655E+03 0.145E-01 0.09 0.0 T 2 -155.6170807 0.382384E-01 0.535E-01 0.11 1.0 T 3 -155.6550734 -0.379927E-01 0.131E-01 0.10 1.0 T 4 -155.6563806 -0.130718E-02 0.685E-02 0.06 1.0 T 5 -155.6564663 -0.856728E-04 0.412E-02 0.06 1.0 T 6 -155.6564969 -0.305967E-04 0.164E-02 0.06 1.0 T 7 -155.6564999 -0.304903E-05 0.916E-03 0.06 1.2 T 8 -155.6565077 -0.782343E-05 0.248E-03 0.06 4.3 T 9 -155.6565077 0.565279E-07 0.148E-03 0.06 7.2 T 10 -155.6565077 -0.458919E-07 0.110E-03 0.06 9.7 T 11 -155.6565078 -0.570955E-07 0.351E-04 0.06 30.4 T 12 -155.6565078 -0.265956E-08 0.200E-04 0.06 53.4 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.038 sec * total energy : -153.7895230 Eh change -0.1116588E-02 Eh gradient norm : 0.0099653 Eh/α predicted -0.1042841E-02 ( -6.60%) displ. norm : 0.7922873 α lambda -0.1380753E-02 maximum displ.: 0.3560247 α in ANC's #9, #2, #3, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -155.6619530 -0.155662E+03 0.130E-01 0.06 0.0 T 2 -155.6618802 0.728149E-04 0.149E-01 0.06 1.0 T 3 -155.6620517 -0.171544E-03 0.616E-02 0.07 1.0 T 4 -155.6611886 0.863095E-03 0.909E-02 0.04 1.0 T 5 -155.6609251 0.263554E-03 0.913E-02 0.09 1.0 T 6 -155.6620747 -0.114957E-02 0.972E-03 0.06 1.1 T 7 -155.6620765 -0.187505E-05 0.383E-03 0.06 2.8 T 8 -155.6620770 -0.504794E-06 0.233E-03 0.06 4.6 T 9 -155.6620772 -0.149773E-06 0.903E-04 0.06 11.8 T 10 -155.6620772 0.206957E-07 0.727E-04 0.06 14.7 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.038 sec * total energy : -153.7907532 Eh change -0.1230216E-02 Eh gradient norm : 0.0092344 Eh/α predicted -0.1123743E-02 ( -8.65%) displ. norm : 0.8572318 α lambda -0.1448971E-02 maximum displ.: 0.3882298 α in ANC's #9, #2, #3, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -155.6579273 -0.155658E+03 0.140E-01 0.06 0.0 T 2 -155.6557300 0.219734E-02 0.172E-01 0.10 1.0 T 3 -155.6483332 0.739676E-02 0.269E-01 0.04 1.0 T 4 -155.6572022 -0.886891E-02 0.109E-01 0.09 1.0 T 5 -155.6581596 -0.957487E-03 0.563E-02 0.06 1.0 T 6 -155.6581592 0.476859E-06 0.213E-02 0.07 1.0 T 7 -155.6582047 -0.455719E-04 0.799E-03 0.06 1.3 T 8 -155.6582107 -0.593417E-05 0.324E-03 0.06 3.3 T 9 -155.6582108 -0.797814E-07 0.175E-03 0.06 6.1 T 10 -155.6582109 -0.118392E-06 0.112E-03 0.06 9.5 T 11 -155.6582109 -0.613323E-07 0.552E-04 0.06 19.3 T 12 -155.6582109 -0.852319E-08 0.331E-04 0.06 32.2 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.038 sec * total energy : -153.7919968 Eh change -0.1243590E-02 Eh gradient norm : 0.0180690 Eh/α predicted -0.1256873E-02 ( 1.07%) displ. norm : 0.7926811 α lambda -0.1604039E-02 maximum displ.: 0.3352902 α in ANC's #2, #9, #19, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -155.6746371 -0.155675E+03 0.150E-01 0.09 0.0 T 2 -155.6346370 0.400000E-01 0.552E-01 0.12 1.0 T 3 -155.6739613 -0.393243E-01 0.136E-01 0.10 1.0 T 4 -155.6755154 -0.155410E-02 0.791E-02 0.05 1.0 T 5 -155.6758275 -0.312071E-03 0.625E-02 0.06 1.0 T 6 -155.6759238 -0.963685E-04 0.152E-02 0.07 1.0 T 7 -155.6759227 0.116613E-05 0.895E-03 0.06 1.2 T 8 -155.6759299 -0.723448E-05 0.402E-03 0.06 2.7 T 9 -155.6759311 -0.124405E-05 0.165E-03 0.06 6.4 T 10 -155.6759312 -0.750295E-07 0.914E-04 0.06 11.7 T 11 -155.6759313 -0.295082E-07 0.611E-04 0.06 17.4 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.038 sec * total energy : -153.7930297 Eh change -0.1032898E-02 Eh gradient norm : 0.0162744 Eh/α predicted -0.1305964E-02 ( 26.44%) displ. norm : 0.7914929 α lambda -0.1916244E-02 maximum displ.: 0.3703371 α in ANC's #9, #2, #3, ... * RMSD in coord.: 1.2135054 α energy gain -0.1175035E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9768322423349157E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010040 0.010094 0.010158 0.010318 0.010324 0.010566 0.010780 0.010930 0.011253 0.011541 0.011690 Highest eigenvalues 2.128217 2.128971 2.151935 2.163910 2.168910 2.496102 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -155.6571239 -0.155657E+03 0.211E-01 0.04 0.0 T 2 -155.6446971 0.124268E-01 0.398E-01 0.32 1.0 T 3 -155.6574909 -0.127938E-01 0.194E-01 0.14 1.0 T 4 -155.6610892 -0.359832E-02 0.849E-02 0.08 1.0 T 5 -155.6596688 0.142039E-02 0.118E-01 0.04 1.0 T 6 -155.6615638 -0.189497E-02 0.321E-02 0.06 1.0 T 7 -155.6615174 0.463735E-04 0.204E-02 0.06 1.0 T 8 -155.6615578 -0.404044E-04 0.121E-02 0.07 1.0 T 9 -155.6615755 -0.176840E-04 0.414E-03 0.06 2.6 T 10 -155.6615765 -0.942783E-06 0.243E-03 0.06 4.4 T 11 -155.6615771 -0.662827E-06 0.763E-04 0.06 14.0 T 12 -155.6615771 0.163773E-07 0.802E-04 0.06 13.3 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.038 sec * total energy : -153.7942616 Eh change -0.1231895E-02 Eh gradient norm : 0.0243613 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.1875789 α lambda -0.1354219E-02 maximum displ.: 0.0863487 α in ANC's #2, #7, #9, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -155.6640761 -0.155664E+03 0.102E-01 0.09 0.0 T 2 -155.6278114 0.362647E-01 0.525E-01 0.12 1.0 T 3 -155.6649023 -0.370909E-01 0.558E-02 0.07 1.0 T 4 -155.6645399 0.362410E-03 0.682E-02 0.05 1.0 T 5 -155.6650012 -0.461380E-03 0.281E-02 0.06 1.0 T 6 -155.6650586 -0.574009E-04 0.133E-02 0.06 1.0 T 7 -155.6650595 -0.890334E-06 0.861E-03 0.06 1.2 T 8 -155.6650662 -0.669109E-05 0.340E-03 0.06 3.1 T 9 -155.6650673 -0.106778E-05 0.158E-03 0.07 6.8 T 10 -155.6650675 -0.160604E-06 0.603E-04 0.07 17.7 T 11 -155.6650675 -0.685066E-08 0.426E-04 0.07 25.0 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.038 sec * total energy : -153.7950471 Eh change -0.7854751E-03 Eh gradient norm : 0.0108670 Eh/α predicted -0.7011511E-03 ( -10.74%) displ. norm : 0.4041002 α lambda -0.1800115E-02 maximum displ.: 0.1795788 α in ANC's #2, #24, #9, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -155.6658156 -0.155666E+03 0.191E-01 0.10 0.0 T 2 -155.6223250 0.434906E-01 0.590E-01 0.15 1.0 T 3 -155.6659193 -0.435943E-01 0.148E-01 0.10 1.0 T 4 -155.6655636 0.355675E-03 0.153E-01 0.05 1.0 T 5 -155.6674184 -0.185471E-02 0.475E-02 0.07 1.0 T 6 -155.6675918 -0.173493E-03 0.213E-02 0.07 1.0 T 7 -155.6675921 -0.244257E-06 0.111E-02 0.07 1.0 T 8 -155.6676014 -0.928309E-05 0.616E-03 0.07 1.7 T 9 -155.6676039 -0.249685E-05 0.357E-03 0.07 3.0 T 10 -155.6676047 -0.811481E-06 0.134E-03 0.07 7.9 T 11 -155.6676048 -0.699087E-07 0.574E-04 0.07 18.6 T 12 -155.6676048 -0.723423E-08 0.282E-04 0.07 37.7 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.038 sec * total energy : -153.7948586 Eh change 0.1884559E-03 Eh gradient norm : 0.0395933 Eh/α predicted -0.1047053E-02 (-655.60%) displ. norm : 0.1730347 α lambda -0.2270965E-02 maximum displ.: 0.0665016 α in ANC's #2, #40, #7, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -155.6695941 -0.155670E+03 0.119E-01 0.06 0.0 T 2 -155.6655168 0.407725E-02 0.234E-01 0.14 1.0 T 3 -155.6681287 -0.261191E-02 0.123E-01 0.05 1.0 T 4 -155.6688301 -0.701393E-03 0.108E-01 0.10 1.0 T 5 -155.6699588 -0.112869E-02 0.340E-02 0.08 1.0 T 6 -155.6700618 -0.103024E-03 0.188E-02 0.07 1.0 T 7 -155.6700686 -0.672760E-05 0.610E-03 0.07 1.7 T 8 -155.6700722 -0.363156E-05 0.242E-03 0.07 4.4 T 9 -155.6700725 -0.272827E-06 0.137E-03 0.07 7.8 T 10 -155.6700725 -0.454527E-07 0.652E-04 0.07 16.3 T 11 -155.6700725 -0.816797E-08 0.296E-04 0.07 36.0 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.038 sec * total energy : -153.7962146 Eh change -0.1356030E-02 Eh gradient norm : 0.0089257 Eh/α predicted -0.1169480E-02 ( -13.76%) displ. norm : 0.3885189 α lambda -0.9907642E-03 maximum displ.: 0.1949928 α in ANC's #2, #9, #7, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -155.6674368 -0.155667E+03 0.757E-02 0.07 0.0 T 2 -155.6670250 0.411785E-03 0.112E-01 0.09 1.0 T 3 -155.6661614 0.863647E-03 0.980E-02 0.05 1.0 T 4 -155.6673056 -0.114421E-02 0.428E-02 0.08 1.0 T 5 -155.6674743 -0.168659E-03 0.164E-02 0.07 1.0 T 6 -155.6674773 -0.308668E-05 0.777E-03 0.07 1.4 T 7 -155.6674780 -0.701923E-06 0.265E-03 0.07 4.0 T 8 -155.6674782 -0.200621E-06 0.161E-03 0.07 6.6 T 9 -155.6674782 0.578521E-08 0.783E-04 0.07 13.6 T 10 -155.6674783 -0.200870E-07 0.414E-04 0.07 25.7 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.038 sec * total energy : -153.7970860 Eh change -0.8713463E-03 Eh gradient norm : 0.0070591 Eh/α predicted -0.5701636E-03 ( -34.57%) displ. norm : 0.7336786 α lambda -0.1557719E-02 maximum displ.: 0.3629705 α in ANC's #2, #9, #7, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -155.6622738 -0.155662E+03 0.127E-01 0.07 0.0 T 2 -155.6603511 0.192271E-02 0.190E-01 0.12 1.0 T 3 -155.6570962 0.325490E-02 0.198E-01 0.06 1.0 T 4 -155.6622136 -0.511739E-02 0.608E-02 0.09 1.0 T 5 -155.6624407 -0.227173E-03 0.301E-02 0.08 1.0 T 6 -155.6624458 -0.506664E-05 0.129E-02 0.08 1.0 T 7 -155.6624511 -0.524306E-05 0.395E-03 0.08 2.7 T 8 -155.6624512 -0.195165E-06 0.293E-03 0.08 3.6 T 9 -155.6624513 -0.767966E-07 0.154E-03 0.08 6.9 T 10 -155.6624515 -0.132480E-06 0.747E-04 0.08 14.3 T 11 -155.6624515 -0.101040E-07 0.454E-04 0.08 23.5 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.038 sec * total energy : -153.7984002 Eh change -0.1314216E-02 Eh gradient norm : 0.0137213 Eh/α predicted -0.1198109E-02 ( -8.83%) displ. norm : 0.7143802 α lambda -0.1430637E-02 maximum displ.: 0.3671054 α in ANC's #2, #9, #7, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -155.6595850 -0.155660E+03 0.117E-01 0.09 0.0 T 2 -155.6595437 0.413179E-04 0.157E-01 0.09 1.0 T 3 -155.6596998 -0.156110E-03 0.451E-02 0.09 1.0 T 4 -155.6590612 0.638660E-03 0.779E-02 0.08 1.0 T 5 -155.6591315 -0.703776E-04 0.662E-02 0.10 1.0 T 6 -155.6597123 -0.580770E-03 0.129E-02 0.09 1.0 T 7 -155.6597196 -0.725220E-05 0.319E-03 0.09 3.3 T 8 -155.6597196 -0.379898E-07 0.298E-03 0.09 3.6 T 9 -155.6597197 -0.960119E-07 0.119E-03 0.09 8.9 T 10 -155.6597197 -0.143236E-07 0.796E-04 0.09 13.4 T 11 -155.6597197 -0.709471E-08 0.401E-04 0.09 26.6 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.038 sec * total energy : -153.7996847 Eh change -0.1284493E-02 Eh gradient norm : 0.0174504 Eh/α predicted -0.1080377E-02 ( -15.89%) displ. norm : 0.7110312 α lambda -0.1869894E-02 maximum displ.: 0.3803843 α in ANC's #2, #9, #7, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -155.6623523 -0.155662E+03 0.130E-01 0.11 0.0 T 2 -155.6535439 0.880837E-02 0.317E-01 0.08 1.0 T 3 -155.6605770 -0.703303E-02 0.133E-01 0.14 1.0 T 4 -155.6614645 -0.887502E-03 0.110E-01 0.08 1.0 T 5 -155.6627449 -0.128041E-02 0.386E-02 0.10 1.0 T 6 -155.6627913 -0.464765E-04 0.108E-02 0.10 1.0 T 7 -155.6627899 0.141252E-05 0.618E-03 0.10 1.7 T 8 -155.6627930 -0.307344E-05 0.333E-03 0.10 3.2 T 9 -155.6627932 -0.191238E-06 0.160E-03 0.10 6.7 T 10 -155.6627932 -0.301225E-07 0.109E-03 0.10 9.7 T 11 -155.6627933 -0.348830E-07 0.436E-04 0.10 24.5 T 12 -155.6627933 -0.297970E-08 0.211E-04 0.10 50.6 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.038 sec * total energy : -153.8012973 Eh change -0.1612640E-02 Eh gradient norm : 0.0123775 Eh/α predicted -0.1407625E-02 ( -12.71%) displ. norm : 0.7479364 α lambda -0.1772231E-02 maximum displ.: 0.4187147 α in ANC's #2, #9, #7, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -155.6673919 -0.155667E+03 0.126E-01 0.12 0.0 T 2 -155.6649659 0.242602E-02 0.227E-01 0.09 1.0 T 3 -155.6662936 -0.132771E-02 0.985E-02 0.14 1.0 T 4 -155.6652307 0.106292E-02 0.142E-01 0.09 1.0 T 5 -155.6676417 -0.241105E-02 0.241E-02 0.11 1.0 T 6 -155.6676575 -0.157898E-04 0.114E-02 0.11 1.0 T 7 -155.6676677 -0.102190E-04 0.604E-03 0.11 1.8 T 8 -155.6676691 -0.143326E-05 0.304E-03 0.11 3.5 T 9 -155.6676693 -0.116514E-06 0.178E-03 0.11 6.0 T 10 -155.6676693 -0.536877E-07 0.888E-04 0.11 12.0 T 11 -155.6676693 -0.279346E-07 0.465E-04 0.11 22.9 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.038 sec * total energy : -153.8027793 Eh change -0.1481930E-02 Eh gradient norm : 0.0079192 Eh/α predicted -0.1381818E-02 ( -6.76%) displ. norm : 0.7495929 α lambda -0.1375594E-02 maximum displ.: 0.4352340 α in ANC's #2, #9, #6, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -155.6715455 -0.155672E+03 0.118E-01 0.13 0.0 T 2 -155.6704054 0.114014E-02 0.190E-01 0.10 1.0 T 3 -155.6710815 -0.676157E-03 0.731E-02 0.14 1.0 T 4 -155.6696185 0.146299E-02 0.132E-01 0.10 1.0 T 5 -155.6717628 -0.214424E-02 0.228E-02 0.12 1.0 T 6 -155.6717764 -0.136775E-04 0.112E-02 0.12 1.0 T 7 -155.6717890 -0.125854E-04 0.503E-03 0.12 2.1 T 8 -155.6717901 -0.104287E-05 0.267E-03 0.12 4.0 T 9 -155.6717901 -0.553707E-07 0.160E-03 0.12 6.7 T 10 -155.6717902 -0.310796E-07 0.878E-04 0.12 12.1 T 11 -155.6717902 -0.221738E-08 0.397E-04 0.12 26.9 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.038 sec * total energy : -153.8039445 Eh change -0.1165180E-02 Eh gradient norm : 0.0080823 Eh/α predicted -0.1074264E-02 ( -7.80%) displ. norm : 0.6924815 α lambda -0.1101577E-02 maximum displ.: 0.4245605 α in ANC's #2, #9, #6, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -155.6760597 -0.155676E+03 0.103E-01 0.13 0.0 T 2 -155.6757509 0.308788E-03 0.136E-01 0.11 1.0 T 3 -155.6759832 -0.232291E-03 0.521E-02 0.14 1.0 T 4 -155.6743816 0.160152E-02 0.118E-01 0.10 1.0 T 5 -155.6761748 -0.179318E-02 0.203E-02 0.13 1.0 T 6 -155.6762010 -0.261772E-04 0.803E-03 0.13 1.3 T 7 -155.6762075 -0.652574E-05 0.300E-03 0.13 3.5 T 8 -155.6762078 -0.288048E-06 0.194E-03 0.12 5.5 T 9 -155.6762078 -0.265747E-07 0.116E-03 0.12 9.2 T 10 -155.6762078 -0.164128E-07 0.734E-04 0.12 14.5 T 11 -155.6762079 -0.773647E-08 0.280E-04 0.12 38.1 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.038 sec * total energy : -153.8048759 Eh change -0.9314921E-03 Eh gradient norm : 0.0069456 Eh/α predicted -0.8149096E-03 ( -12.52%) displ. norm : 0.6667101 α lambda -0.9124473E-03 maximum displ.: 0.4226683 α in ANC's #2, #9, #6, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -155.6758418 -0.155676E+03 0.934E-02 0.14 0.0 T 2 -155.6757537 0.881460E-04 0.101E-01 0.12 1.0 T 3 -155.6759363 -0.182660E-03 0.487E-02 0.13 1.0 T 4 -155.6758857 0.506927E-04 0.398E-02 0.14 1.0 T 5 -155.6759222 -0.365517E-04 0.172E-02 0.13 1.0 T 6 -155.6759267 -0.446916E-05 0.131E-02 0.13 1.0 T 7 -155.6759511 -0.244319E-04 0.287E-03 0.13 3.7 T 8 -155.6759517 -0.555330E-06 0.134E-03 0.13 8.0 T 9 -155.6759517 -0.161923E-07 0.943E-04 0.13 11.3 T 10 -155.6759517 -0.103295E-07 0.543E-04 0.13 19.6 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.038 sec * total energy : -153.8056497 Eh change -0.7737317E-03 Eh gradient norm : 0.0064899 Eh/α predicted -0.6590217E-03 ( -14.83%) displ. norm : 0.6271588 α lambda -0.9155633E-03 maximum displ.: 0.4170273 α in ANC's #2, #6, #9, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -155.6846652 -0.155685E+03 0.112E-01 0.15 0.0 T 2 -155.6809846 0.368056E-02 0.203E-01 0.09 1.0 T 3 -155.6842083 -0.322368E-02 0.804E-02 0.16 1.0 T 4 -155.6845337 -0.325403E-03 0.714E-02 0.12 1.0 T 5 -155.6849014 -0.367708E-03 0.197E-02 0.13 1.0 T 6 -155.6849028 -0.143243E-05 0.738E-03 0.13 1.4 T 7 -155.6849073 -0.447281E-05 0.262E-03 0.13 4.1 T 8 -155.6849074 -0.961835E-07 0.154E-03 0.13 6.9 T 9 -155.6849074 -0.262824E-07 0.908E-04 0.13 11.7 T 10 -155.6849075 -0.148707E-07 0.332E-04 0.13 32.1 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.038 sec * total energy : -153.8061670 Eh change -0.5173027E-03 Eh gradient norm : 0.0125033 Eh/α predicted -0.6378421E-03 ( 23.30%) displ. norm : 0.5936839 α lambda -0.9841126E-03 maximum displ.: 0.3975534 α in ANC's #2, #6, #9, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -155.6758822 -0.155676E+03 0.137E-01 0.13 0.0 T 2 -155.6731155 0.276668E-02 0.247E-01 0.20 1.0 T 3 -155.6762900 -0.317451E-02 0.576E-02 0.12 1.0 T 4 -155.6762344 0.556136E-04 0.571E-02 0.15 1.0 T 5 -155.6763632 -0.128805E-03 0.282E-02 0.13 1.0 T 6 -155.6764588 -0.956425E-04 0.660E-03 0.14 1.6 T 7 -155.6764609 -0.205467E-05 0.285E-03 0.13 3.7 T 8 -155.6764611 -0.272543E-06 0.170E-03 0.14 6.3 T 9 -155.6764612 -0.335390E-07 0.116E-03 0.14 9.2 T 10 -155.6764612 -0.271591E-07 0.756E-04 0.14 14.1 T 11 -155.6764612 -0.153129E-07 0.410E-04 0.14 26.0 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.038 sec * total energy : -153.8068450 Eh change -0.6780215E-03 Eh gradient norm : 0.0073859 Eh/α predicted -0.6654880E-03 ( -1.85%) displ. norm : 0.4414927 α lambda -0.4571219E-03 maximum displ.: 0.3154676 α in ANC's #2, #6, #16, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -155.6753379 -0.155675E+03 0.669E-02 0.14 0.0 T 2 -155.6752383 0.995606E-04 0.724E-02 0.14 1.0 T 3 -155.6752874 -0.490495E-04 0.484E-02 0.13 1.0 T 4 -155.6751494 0.137978E-03 0.460E-02 0.16 1.0 T 5 -155.6753552 -0.205824E-03 0.146E-02 0.14 1.0 T 6 -155.6753769 -0.217326E-04 0.384E-03 0.14 2.8 T 7 -155.6753787 -0.179983E-05 0.131E-03 0.14 8.1 T 8 -155.6753788 -0.218775E-07 0.864E-04 0.14 12.3 T 9 -155.6753788 -0.613511E-08 0.475E-04 0.14 22.4 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.038 sec * total energy : -153.8072337 Eh change -0.3886761E-03 Eh gradient norm : 0.0063180 Eh/α predicted -0.2731163E-03 ( -29.73%) displ. norm : 0.4649435 α lambda -0.5368080E-03 maximum displ.: 0.3417234 α in ANC's #2, #6, #16, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -155.6767062 -0.155677E+03 0.777E-02 0.14 0.0 T 2 -155.6764168 0.289331E-03 0.852E-02 0.15 1.0 T 3 -155.6764715 -0.547152E-04 0.645E-02 0.13 1.0 T 4 -155.6765145 -0.429327E-04 0.524E-02 0.16 1.0 T 5 -155.6767499 -0.235377E-03 0.134E-02 0.14 1.0 T 6 -155.6767624 -0.125949E-04 0.434E-03 0.14 2.5 T 7 -155.6767645 -0.206692E-05 0.137E-03 0.14 7.8 T 8 -155.6767645 -0.245587E-07 0.105E-03 0.14 10.1 T 9 -155.6767645 0.128611E-08 0.628E-04 0.14 17.0 T 10 -155.6767646 -0.200445E-07 0.236E-04 0.14 45.2 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.038 sec * total energy : -153.8076919 Eh change -0.4582163E-03 Eh gradient norm : 0.0056260 Eh/α predicted -0.3264310E-03 ( -28.76%) displ. norm : 0.5435525 α lambda -0.5655660E-03 maximum displ.: 0.4077665 α in ANC's #2, #6, #16, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -155.6780480 -0.155678E+03 0.927E-02 0.14 0.0 T 2 -155.6779523 0.957047E-04 0.860E-02 0.15 1.0 T 3 -155.6778717 0.806043E-04 0.698E-02 0.13 1.0 T 4 -155.6776469 0.224802E-03 0.676E-02 0.17 1.0 T 5 -155.6780669 -0.419984E-03 0.112E-02 0.14 1.0 T 6 -155.6780768 -0.991596E-05 0.477E-03 0.14 2.2 T 7 -155.6780792 -0.238994E-05 0.166E-03 0.14 6.4 T 8 -155.6780792 -0.842063E-07 0.103E-03 0.14 10.4 T 9 -155.6780793 -0.118269E-07 0.640E-04 0.14 16.6 T 10 -155.6780793 -0.249626E-07 0.329E-04 0.14 32.4 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.038 sec * total energy : -153.8081716 Eh change -0.4797429E-03 Eh gradient norm : 0.0053804 Eh/α predicted -0.3663377E-03 ( -23.64%) displ. norm : 0.5420757 α lambda -0.5134659E-03 maximum displ.: 0.4177349 α in ANC's #2, #6, #16, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -155.6779784 -0.155678E+03 0.898E-02 0.14 0.0 T 2 -155.6776895 0.288870E-03 0.848E-02 0.16 1.0 T 3 -155.6774238 0.265731E-03 0.838E-02 0.13 1.0 T 4 -155.6776927 -0.268917E-03 0.637E-02 0.17 1.0 T 5 -155.6780232 -0.330485E-03 0.957E-03 0.15 1.1 T 6 -155.6780233 -0.712853E-07 0.486E-03 0.15 2.2 T 7 -155.6780260 -0.271107E-05 0.149E-03 0.14 7.1 T 8 -155.6780260 -0.427509E-07 0.928E-04 0.14 11.5 T 9 -155.6780261 -0.338974E-07 0.553E-04 0.14 19.3 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.038 sec * total energy : -153.8086161 Eh change -0.4444361E-03 Eh gradient norm : 0.0074489 Eh/α predicted -0.3321744E-03 ( -25.26%) displ. norm : 0.4956477 α lambda -0.4845287E-03 maximum displ.: 0.3885258 α in ANC's #2, #6, #3, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -155.6794402 -0.155679E+03 0.780E-02 0.15 0.0 T 2 -155.6793093 0.130888E-03 0.749E-02 0.15 1.0 T 3 -155.6792804 0.289314E-04 0.615E-02 0.14 1.0 T 4 -155.6791835 0.968438E-04 0.557E-02 0.17 1.0 T 5 -155.6794759 -0.292378E-03 0.114E-02 0.15 1.0 T 6 -155.6794849 -0.896758E-05 0.431E-03 0.15 2.5 T 7 -155.6794868 -0.192864E-05 0.154E-03 0.15 6.9 T 8 -155.6794869 -0.687489E-07 0.774E-04 0.15 13.8 T 9 -155.6794869 -0.129038E-07 0.566E-04 0.15 18.8 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.038 sec * total energy : -153.8090377 Eh change -0.4215993E-03 Eh gradient norm : 0.0059856 Eh/α predicted -0.3017819E-03 ( -28.42%) displ. norm : 0.5156754 α lambda -0.5166708E-03 maximum displ.: 0.4041156 α in ANC's #2, #6, #3, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -155.6789550 -0.155679E+03 0.824E-02 0.14 0.0 T 2 -155.6787265 0.228491E-03 0.777E-02 0.16 1.0 T 3 -155.6785546 0.171878E-03 0.745E-02 0.13 1.0 T 4 -155.6786927 -0.138089E-03 0.607E-02 0.17 1.0 T 5 -155.6789977 -0.305027E-03 0.869E-03 0.15 1.2 T 6 -155.6789986 -0.888319E-06 0.462E-03 0.15 2.3 T 7 -155.6790000 -0.136032E-05 0.164E-03 0.15 6.5 T 8 -155.6790000 -0.120320E-08 0.141E-03 0.15 7.5 T 9 -155.6790001 -0.128707E-06 0.464E-04 0.15 23.0 T 10 -155.6790001 -0.147324E-08 0.285E-04 0.15 37.4 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.038 sec * total energy : -153.8094671 Eh change -0.4293846E-03 Eh gradient norm : 0.0088677 Eh/α predicted -0.3270356E-03 ( -23.84%) displ. norm : 0.5098157 α lambda -0.5159344E-03 maximum displ.: 0.4067113 α in ANC's #2, #6, #9, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -155.6797248 -0.155680E+03 0.701E-02 0.16 0.0 T 2 -155.6796909 0.338722E-04 0.604E-02 0.15 1.0 T 3 -155.6796840 0.691737E-05 0.488E-02 0.15 1.0 T 4 -155.6795551 0.128847E-03 0.452E-02 0.17 1.0 T 5 -155.6797398 -0.184651E-03 0.967E-03 0.15 1.1 T 6 -155.6797492 -0.942706E-05 0.345E-03 0.15 3.1 T 7 -155.6797502 -0.969941E-06 0.119E-03 0.15 9.0 T 8 -155.6797502 -0.240290E-07 0.695E-04 0.15 15.3 T 9 -155.6797502 -0.131862E-07 0.448E-04 0.15 23.8 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.038 sec * total energy : -153.8098986 Eh change -0.4315711E-03 Eh gradient norm : 0.0055810 Eh/α predicted -0.3250215E-03 ( -24.69%) displ. norm : 0.5012035 α lambda -0.4400329E-03 maximum displ.: 0.4068553 α in ANC's #2, #6, #9, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -155.6800860 -0.155680E+03 0.729E-02 0.15 0.0 T 2 -155.6797419 0.344099E-03 0.930E-02 0.17 1.0 T 3 -155.6800093 -0.267450E-03 0.510E-02 0.14 1.0 T 4 -155.6799830 0.262935E-04 0.485E-02 0.17 1.0 T 5 -155.6801392 -0.156136E-03 0.124E-02 0.15 1.0 T 6 -155.6801551 -0.158767E-04 0.331E-03 0.16 3.2 T 7 -155.6801561 -0.103628E-05 0.129E-03 0.15 8.3 T 8 -155.6801561 -0.338013E-07 0.781E-04 0.15 13.6 T 9 -155.6801561 0.118487E-08 0.547E-04 0.15 19.5 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.038 sec * total energy : -153.8102823 Eh change -0.3836651E-03 Eh gradient norm : 0.0045492 Eh/α predicted -0.2752913E-03 ( -28.25%) displ. norm : 0.4935195 α lambda -0.4059807E-03 maximum displ.: 0.4045876 α in ANC's #2, #6, #1, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -155.6799606 -0.155680E+03 0.657E-02 0.15 0.0 T 2 -155.6797422 0.218403E-03 0.685E-02 0.17 1.0 T 3 -155.6797403 0.188536E-05 0.561E-02 0.14 1.0 T 4 -155.6798448 -0.104473E-03 0.447E-02 0.17 1.0 T 5 -155.6799907 -0.145908E-03 0.683E-03 0.15 1.6 T 6 -155.6799918 -0.115862E-05 0.253E-03 0.15 4.2 T 7 -155.6799922 -0.346340E-06 0.829E-04 0.15 12.9 T 8 -155.6799922 -0.112666E-07 0.767E-04 0.15 13.9 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.038 sec * total energy : -153.8106506 Eh change -0.3683371E-03 Eh gradient norm : 0.0048724 Eh/α predicted -0.2524331E-03 ( -31.47%) displ. norm : 0.5306051 α lambda -0.4525823E-03 maximum displ.: 0.4368611 α in ANC's #2, #6, #8, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -155.6806765 -0.155681E+03 0.706E-02 0.15 0.0 T 2 -155.6800014 0.675132E-03 0.940E-02 0.18 1.0 T 3 -155.6805895 -0.588144E-03 0.525E-02 0.14 1.0 T 4 -155.6807323 -0.142801E-03 0.392E-02 0.16 1.0 T 5 -155.6807696 -0.372895E-04 0.790E-03 0.15 1.3 T 6 -155.6807732 -0.355628E-05 0.320E-03 0.16 3.3 T 7 -155.6807741 -0.902818E-06 0.144E-03 0.15 7.4 T 8 -155.6807741 -0.106278E-07 0.599E-04 0.15 17.8 T 9 -155.6807741 -0.134003E-08 0.281E-04 0.15 38.0 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.038 sec * total energy : -153.8110659 Eh change -0.4152312E-03 Eh gradient norm : 0.0049806 Eh/α predicted -0.2900035E-03 ( -30.16%) displ. norm : 0.6403882 α lambda -0.5551247E-03 maximum displ.: 0.5269024 α in ANC's #2, #6, #8, ... * RMSD in coord.: 1.1959534 α energy gain -0.1803616E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9680949469171561E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010053 0.010108 0.010161 0.010302 0.010384 0.010632 0.010995 0.011196 0.011477 0.011535 0.011957 Highest eigenvalues 2.117705 2.130873 2.166210 2.170208 2.171574 2.462995 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -155.6795059 -0.155680E+03 0.907E-02 0.14 0.0 T 2 -155.6779013 0.160459E-02 0.134E-01 0.21 1.0 T 3 -155.6796131 -0.171184E-02 0.557E-02 0.15 1.0 T 4 -155.6797431 -0.129917E-03 0.455E-02 0.15 1.0 T 5 -155.6797573 -0.141916E-04 0.126E-02 0.16 1.0 T 6 -155.6797603 -0.300739E-05 0.328E-03 0.15 3.2 T 7 -155.6797608 -0.548507E-06 0.182E-03 0.15 5.8 T 8 -155.6797611 -0.241953E-06 0.957E-04 0.15 11.1 T 9 -155.6797611 -0.974345E-08 0.409E-04 0.15 26.1 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.038 sec * total energy : -153.8115764 Eh change -0.5105233E-03 Eh gradient norm : 0.0056724 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.1037699 α lambda -0.1992450E-03 maximum displ.: 0.0529630 α in ANC's #3, #2, #11, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -155.6815821 -0.155682E+03 0.239E-02 0.15 0.0 T 2 -155.6814772 0.104832E-03 0.336E-02 0.16 1.0 T 3 -155.6815573 -0.800493E-04 0.198E-02 0.15 1.0 T 4 -155.6815903 -0.330048E-04 0.138E-02 0.16 1.0 T 5 -155.6815962 -0.595058E-05 0.372E-03 0.15 2.9 T 6 -155.6815967 -0.464022E-06 0.127E-03 0.15 8.4 T 7 -155.6815967 -0.160044E-07 0.101E-03 0.15 10.6 T 8 -155.6815967 -0.355297E-08 0.436E-04 0.15 24.5 T 9 -155.6815967 -0.634748E-08 0.223E-04 0.15 47.7 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.038 sec * total energy : -153.8117464 Eh change -0.1699972E-03 Eh gradient norm : 0.0030982 Eh/α predicted -0.1007043E-03 ( -40.76%) displ. norm : 0.3638136 α lambda -0.4960645E-03 maximum displ.: 0.1799390 α in ANC's #3, #2, #6, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -155.6836699 -0.155684E+03 0.744E-02 0.14 0.0 T 2 -155.6820012 0.166872E-02 0.130E-01 0.20 1.0 T 3 -155.6838426 -0.184142E-02 0.398E-02 0.15 1.0 T 4 -155.6838902 -0.475886E-04 0.425E-02 0.16 1.0 T 5 -155.6839185 -0.283061E-04 0.123E-02 0.15 1.0 T 6 -155.6839211 -0.260846E-05 0.421E-03 0.15 2.5 T 7 -155.6839217 -0.653455E-06 0.171E-03 0.15 6.2 T 8 -155.6839218 -0.191548E-07 0.139E-03 0.15 7.7 T 9 -155.6839218 -0.238081E-07 0.592E-04 0.15 18.0 T 10 -155.6839218 -0.216831E-07 0.269E-04 0.15 39.7 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.038 sec * total energy : -153.8120957 Eh change -0.3493556E-03 Eh gradient norm : 0.0056961 Eh/α predicted -0.2808862E-03 ( -19.60%) displ. norm : 0.4661171 α lambda -0.4801903E-03 maximum displ.: 0.2313949 α in ANC's #3, #2, #6, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -155.6816937 -0.155682E+03 0.109E-01 0.13 0.0 T 2 -155.6784075 0.328616E-02 0.176E-01 0.23 1.0 T 3 -155.6821347 -0.372716E-02 0.573E-02 0.15 1.0 T 4 -155.6821118 0.229004E-04 0.693E-02 0.14 1.0 T 5 -155.6822573 -0.145520E-03 0.143E-02 0.15 1.0 T 6 -155.6822643 -0.700039E-05 0.589E-03 0.15 1.8 T 7 -155.6822660 -0.168101E-05 0.327E-03 0.15 3.3 T 8 -155.6822662 -0.239586E-06 0.181E-03 0.15 5.9 T 9 -155.6822664 -0.122076E-06 0.798E-04 0.15 13.4 T 10 -155.6822664 -0.238005E-07 0.301E-04 0.15 35.4 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.038 sec * total energy : -153.8123831 Eh change -0.2874022E-03 Eh gradient norm : 0.0093298 Eh/α predicted -0.2922595E-03 ( 1.69%) displ. norm : 0.4213672 α lambda -0.4431822E-03 maximum displ.: 0.2137088 α in ANC's #3, #2, #6, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -155.6806791 -0.155681E+03 0.826E-02 0.14 0.0 T 2 -155.6780069 0.267226E-02 0.158E-01 0.21 1.0 T 3 -155.6810061 -0.299922E-02 0.401E-02 0.15 1.0 T 4 -155.6810204 -0.143655E-04 0.483E-02 0.15 1.0 T 5 -155.6810356 -0.151434E-04 0.153E-02 0.15 1.0 T 6 -155.6810362 -0.616549E-06 0.529E-03 0.15 2.0 T 7 -155.6810383 -0.211986E-05 0.199E-03 0.15 5.4 T 8 -155.6810384 -0.104619E-06 0.114E-03 0.15 9.3 T 9 -155.6810384 0.102087E-07 0.599E-04 0.15 17.8 T 10 -155.6810384 -0.209616E-07 0.248E-04 0.15 43.0 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.038 sec * total energy : -153.8127509 Eh change -0.3677106E-03 Eh gradient norm : 0.0086634 Eh/α predicted -0.2609401E-03 ( -29.04%) displ. norm : 0.5004233 α lambda -0.5874409E-03 maximum displ.: 0.2585773 α in ANC's #3, #2, #6, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -155.6800652 -0.155680E+03 0.926E-02 0.14 0.0 T 2 -155.6777133 0.235184E-02 0.154E-01 0.20 1.0 T 3 -155.6801553 -0.244193E-02 0.564E-02 0.14 1.0 T 4 -155.6802559 -0.100649E-03 0.584E-02 0.15 1.0 T 5 -155.6803486 -0.926614E-04 0.163E-02 0.15 1.0 T 6 -155.6803506 -0.206814E-05 0.436E-03 0.15 2.4 T 7 -155.6803522 -0.153105E-05 0.206E-03 0.15 5.2 T 8 -155.6803524 -0.222008E-06 0.111E-03 0.15 9.6 T 9 -155.6803524 -0.455336E-08 0.603E-04 0.15 17.7 T 10 -155.6803524 -0.141023E-07 0.198E-04 0.15 53.7 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.038 sec * total energy : -153.8132272 Eh change -0.4763681E-03 Eh gradient norm : 0.0068970 Eh/α predicted -0.3672805E-03 ( -22.90%) displ. norm : 0.5438603 α lambda -0.5366351E-03 maximum displ.: 0.2878968 α in ANC's #3, #2, #6, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -155.6797864 -0.155680E+03 0.919E-02 0.14 0.0 T 2 -155.6780323 0.175412E-02 0.135E-01 0.19 1.0 T 3 -155.6795448 -0.151254E-02 0.695E-02 0.14 1.0 T 4 -155.6798069 -0.262091E-03 0.629E-02 0.15 1.0 T 5 -155.6799717 -0.164737E-03 0.927E-03 0.15 1.1 T 6 -155.6799740 -0.230001E-05 0.309E-03 0.15 3.5 T 7 -155.6799740 0.155140E-07 0.151E-03 0.15 7.0 T 8 -155.6799740 -0.788008E-07 0.924E-04 0.15 11.5 T 9 -155.6799741 -0.286406E-07 0.477E-04 0.15 22.3 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.038 sec * total energy : -153.8136519 Eh change -0.4246598E-03 Eh gradient norm : 0.0072454 Eh/α predicted -0.3476819E-03 ( -18.13%) displ. norm : 0.5043164 α lambda -0.4537138E-03 maximum displ.: 0.2754295 α in ANC's #3, #2, #6, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -155.6811992 -0.155681E+03 0.797E-02 0.14 0.0 T 2 -155.6801967 0.100251E-02 0.106E-01 0.17 1.0 T 3 -155.6807034 -0.506761E-03 0.739E-02 0.13 1.0 T 4 -155.6810537 -0.350220E-03 0.611E-02 0.16 1.0 T 5 -155.6812883 -0.234663E-03 0.600E-03 0.15 1.8 T 6 -155.6812908 -0.245792E-05 0.331E-03 0.15 3.2 T 7 -155.6812911 -0.264241E-06 0.123E-03 0.14 8.6 T 8 -155.6812911 -0.261213E-07 0.789E-04 0.14 13.5 T 9 -155.6812911 -0.112371E-08 0.506E-04 0.14 21.0 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.038 sec * total energy : -153.8140248 Eh change -0.3729146E-03 Eh gradient norm : 0.0077853 Eh/α predicted -0.2845556E-03 ( -23.69%) displ. norm : 0.5413257 α lambda -0.4928589E-03 maximum displ.: 0.3043432 α in ANC's #3, #2, #5, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -155.6834198 -0.155683E+03 0.808E-02 0.14 0.0 T 2 -155.6825501 0.869786E-03 0.959E-02 0.17 1.0 T 3 -155.6825631 -0.130574E-04 0.895E-02 0.13 1.0 T 4 -155.6833757 -0.812557E-03 0.440E-02 0.15 1.0 T 5 -155.6834917 -0.115976E-03 0.823E-03 0.15 1.3 T 6 -155.6834934 -0.177536E-05 0.475E-03 0.15 2.2 T 7 -155.6834957 -0.230215E-05 0.229E-03 0.14 4.7 T 8 -155.6834959 -0.129106E-06 0.915E-04 0.14 11.6 T 9 -155.6834959 -0.735278E-07 0.489E-04 0.14 21.8 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.038 sec * total energy : -153.8144428 Eh change -0.4179775E-03 Eh gradient norm : 0.0072430 Eh/α predicted -0.3186440E-03 ( -23.77%) displ. norm : 0.6429083 α lambda -0.5549689E-03 maximum displ.: 0.3683469 α in ANC's #3, #2, #5, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -155.6845032 -0.155685E+03 0.958E-02 0.14 0.0 T 2 -155.6825123 0.199086E-02 0.138E-01 0.18 1.0 T 3 -155.6840792 -0.156684E-02 0.796E-02 0.13 1.0 T 4 -155.6845907 -0.511499E-03 0.333E-02 0.15 1.0 T 5 -155.6846859 -0.952447E-04 0.817E-03 0.15 1.3 T 6 -155.6846882 -0.226849E-05 0.434E-03 0.14 2.5 T 7 -155.6846899 -0.167433E-05 0.209E-03 0.14 5.1 T 8 -155.6846902 -0.331302E-06 0.886E-04 0.14 12.0 T 9 -155.6846902 -0.151570E-07 0.594E-04 0.14 18.0 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.038 sec * total energy : -153.8149286 Eh change -0.4858752E-03 Eh gradient norm : 0.0063583 Eh/α predicted -0.3921806E-03 ( -19.28%) displ. norm : 0.7068306 α lambda -0.6118426E-03 maximum displ.: 0.4106776 α in ANC's #3, #2, #5, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -155.6871803 -0.155687E+03 0.994E-02 0.14 0.0 T 2 -155.6856145 0.156576E-02 0.127E-01 0.17 1.0 T 3 -155.6861922 -0.577681E-03 0.101E-01 0.13 1.0 T 4 -155.6870689 -0.876665E-03 0.641E-02 0.16 1.0 T 5 -155.6873221 -0.253268E-03 0.171E-02 0.15 1.0 T 6 -155.6873206 0.155864E-05 0.728E-03 0.15 1.5 T 7 -155.6873265 -0.590367E-05 0.258E-03 0.15 4.1 T 8 -155.6873268 -0.288652E-06 0.115E-03 0.14 9.3 T 9 -155.6873268 -0.768396E-07 0.798E-04 0.14 13.4 T 10 -155.6873269 -0.132166E-07 0.266E-04 0.14 40.1 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.038 sec * total energy : -153.8154653 Eh change -0.5366936E-03 Eh gradient norm : 0.0050132 Eh/α predicted -0.4587625E-03 ( -14.52%) displ. norm : 0.8573724 α lambda -0.6476137E-03 maximum displ.: 0.4994169 α in ANC's #3, #2, #6, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -155.6816090 -0.155682E+03 0.130E-01 0.14 0.0 T 2 -155.6764182 0.519082E-02 0.225E-01 0.22 1.0 T 3 -155.6820741 -0.565594E-02 0.684E-02 0.14 1.0 T 4 -155.6821211 -0.470279E-04 0.468E-02 0.14 1.0 T 5 -155.6822010 -0.798698E-04 0.231E-02 0.15 1.0 T 6 -155.6822154 -0.143746E-04 0.564E-03 0.14 1.9 T 7 -155.6822155 -0.151878E-06 0.283E-03 0.15 3.8 T 8 -155.6822160 -0.523744E-06 0.116E-03 0.14 9.2 T 9 -155.6822161 -0.863048E-08 0.841E-04 0.14 12.7 T 10 -155.6822161 -0.354860E-07 0.320E-04 0.14 33.3 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.038 sec * total energy : -153.8159997 Eh change -0.5343525E-03 Eh gradient norm : 0.0079878 Eh/α predicted -0.5618339E-03 ( 5.14%) displ. norm : 0.6999698 α lambda -0.6912633E-03 maximum displ.: 0.4016430 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -155.6863666 -0.155686E+03 0.913E-02 0.15 0.0 T 2 -155.6857600 0.606606E-03 0.104E-01 0.16 1.0 T 3 -155.6854909 0.269027E-03 0.930E-02 0.14 1.0 T 4 -155.6856179 -0.126930E-03 0.912E-02 0.17 1.0 T 5 -155.6864230 -0.805114E-03 0.130E-02 0.15 1.0 T 6 -155.6864298 -0.677242E-05 0.528E-03 0.15 2.0 T 7 -155.6864319 -0.213676E-05 0.221E-03 0.15 4.8 T 8 -155.6864321 -0.204678E-06 0.103E-03 0.15 10.4 T 9 -155.6864321 -0.398492E-07 0.773E-04 0.15 13.8 T 10 -155.6864322 -0.879277E-08 0.384E-04 0.15 27.7 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.038 sec * total energy : -153.8165075 Eh change -0.5078271E-03 Eh gradient norm : 0.0076225 Eh/α predicted -0.5149758E-03 ( 1.41%) displ. norm : 0.7925941 α lambda -0.5611430E-03 maximum displ.: 0.4704821 α in ANC's #3, #2, #5, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -155.6813465 -0.155681E+03 0.110E-01 0.14 0.0 T 2 -155.6786958 0.265062E-02 0.169E-01 0.19 1.0 T 3 -155.6810711 -0.237526E-02 0.799E-02 0.14 1.0 T 4 -155.6812975 -0.226410E-03 0.765E-02 0.16 1.0 T 5 -155.6815564 -0.258949E-03 0.275E-02 0.14 1.0 T 6 -155.6815889 -0.324163E-04 0.683E-03 0.15 1.6 T 7 -155.6815917 -0.281917E-05 0.257E-03 0.15 4.2 T 8 -155.6815919 -0.258090E-06 0.124E-03 0.15 8.6 T 9 -155.6815920 -0.241411E-07 0.805E-04 0.15 13.2 T 10 -155.6815920 -0.102950E-07 0.257E-04 0.15 41.5 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.038 sec * total energy : -153.8169542 Eh change -0.4467211E-03 Eh gradient norm : 0.0079697 Eh/α predicted -0.4568285E-03 ( 2.26%) displ. norm : 0.6295780 α lambda -0.5544322E-03 maximum displ.: 0.3711292 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -155.6834508 -0.155683E+03 0.782E-02 0.15 0.0 T 2 -155.6834007 0.500202E-04 0.812E-02 0.14 1.0 T 3 -155.6834087 -0.793538E-05 0.515E-02 0.15 1.0 T 4 -155.6828868 0.521854E-03 0.676E-02 0.14 1.0 T 5 -155.6833398 -0.453001E-03 0.361E-02 0.15 1.0 T 6 -155.6834706 -0.130747E-03 0.371E-03 0.15 2.9 T 7 -155.6834708 -0.190555E-06 0.187E-03 0.15 5.7 T 8 -155.6834708 0.752524E-08 0.123E-03 0.15 8.7 T 9 -155.6834708 -0.541882E-07 0.553E-04 0.15 19.3 T 10 -155.6834708 -0.804698E-08 0.227E-04 0.15 47.0 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.038 sec * total energy : -153.8173893 Eh change -0.4350714E-03 Eh gradient norm : 0.0078442 Eh/α predicted -0.3870964E-03 ( -11.03%) displ. norm : 0.6817278 α lambda -0.5769645E-03 maximum displ.: 0.4072649 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -155.6833572 -0.155683E+03 0.931E-02 0.14 0.0 T 2 -155.6814255 0.193171E-02 0.163E-01 0.18 1.0 T 3 -155.6831388 -0.171323E-02 0.640E-02 0.14 1.0 T 4 -155.6828118 0.326972E-03 0.843E-02 0.16 1.0 T 5 -155.6835221 -0.710278E-03 0.145E-02 0.15 1.0 T 6 -155.6835246 -0.256680E-05 0.645E-03 0.15 1.7 T 7 -155.6835251 -0.451697E-06 0.217E-03 0.15 4.9 T 8 -155.6835252 -0.134888E-06 0.127E-03 0.15 8.4 T 9 -155.6835252 -0.151371E-08 0.708E-04 0.15 15.0 T 10 -155.6835252 -0.152246E-07 0.318E-04 0.15 33.5 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.038 sec * total energy : -153.8178132 Eh change -0.4238595E-03 Eh gradient norm : 0.0086324 Eh/α predicted -0.4225581E-03 ( -0.31%) displ. norm : 0.6622475 α lambda -0.5155531E-03 maximum displ.: 0.4017329 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -155.6830693 -0.155683E+03 0.817E-02 0.15 0.0 T 2 -155.6829778 0.914741E-04 0.808E-02 0.15 1.0 T 3 -155.6827992 0.178675E-03 0.642E-02 0.14 1.0 T 4 -155.6819670 0.832182E-03 0.916E-02 0.17 1.0 T 5 -155.6830862 -0.111920E-02 0.106E-02 0.15 1.0 T 6 -155.6830876 -0.143725E-05 0.459E-03 0.15 2.3 T 7 -155.6830884 -0.767235E-06 0.158E-03 0.15 6.8 T 8 -155.6830884 -0.812250E-08 0.113E-03 0.15 9.4 T 9 -155.6830884 -0.234774E-07 0.763E-04 0.15 14.0 T 10 -155.6830884 -0.184351E-07 0.244E-04 0.15 43.6 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.038 sec * total energy : -153.8181514 Eh change -0.3382303E-03 Eh gradient norm : 0.0102592 Eh/α predicted -0.3708315E-03 ( 9.64%) displ. norm : 0.5228459 α lambda -0.5057066E-03 maximum displ.: 0.3026839 α in ANC's #3, #2, #29, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -155.6880831 -0.155688E+03 0.606E-02 0.15 0.0 T 2 -155.6877688 0.314310E-03 0.693E-02 0.14 1.0 T 3 -155.6876561 0.112728E-03 0.615E-02 0.16 1.0 T 4 -155.6878264 -0.170349E-03 0.575E-02 0.14 1.0 T 5 -155.6881104 -0.284033E-03 0.108E-02 0.15 1.0 T 6 -155.6881111 -0.639669E-06 0.400E-03 0.15 2.7 T 7 -155.6881119 -0.819943E-06 0.153E-03 0.15 6.9 T 8 -155.6881119 0.329086E-07 0.107E-03 0.15 10.0 T 9 -155.6881119 -0.431642E-07 0.619E-04 0.15 17.2 T 10 -155.6881119 -0.213376E-07 0.209E-04 0.15 50.9 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.038 sec * total energy : -153.8185059 Eh change -0.3544602E-03 Eh gradient norm : 0.0081175 Eh/α predicted -0.3219796E-03 ( -9.16%) displ. norm : 0.7149780 α lambda -0.6213343E-03 maximum displ.: 0.4430025 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -155.6824465 -0.155682E+03 0.886E-02 0.15 0.0 T 2 -155.6802604 0.218609E-02 0.148E-01 0.18 1.0 T 3 -155.6822951 -0.203466E-02 0.653E-02 0.14 1.0 T 4 -155.6824774 -0.182342E-03 0.563E-02 0.16 1.0 T 5 -155.6826197 -0.142220E-03 0.253E-02 0.15 1.0 T 6 -155.6826420 -0.223609E-04 0.509E-03 0.15 2.1 T 7 -155.6826429 -0.925878E-06 0.173E-03 0.15 6.2 T 8 -155.6826430 -0.608808E-07 0.104E-03 0.15 10.2 T 9 -155.6826430 -0.817457E-08 0.581E-04 0.15 18.4 T 10 -155.6826430 -0.124641E-07 0.307E-04 0.15 34.8 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.038 sec * total energy : -153.8188936 Eh change -0.3876893E-03 Eh gradient norm : 0.0110435 Eh/α predicted -0.4694781E-03 ( 21.10%) displ. norm : 0.5685050 α lambda -0.4769866E-03 maximum displ.: 0.3497069 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -155.6852076 -0.155685E+03 0.616E-02 0.15 0.0 T 2 -155.6851485 0.591215E-04 0.510E-02 0.15 1.0 T 3 -155.6848921 0.256398E-03 0.581E-02 0.16 1.0 T 4 -155.6846534 0.238713E-03 0.675E-02 0.14 1.0 T 5 -155.6852224 -0.569051E-03 0.124E-02 0.15 1.0 T 6 -155.6852251 -0.268245E-05 0.331E-03 0.15 3.2 T 7 -155.6852253 -0.192989E-06 0.144E-03 0.15 7.4 T 8 -155.6852253 0.192898E-07 0.957E-04 0.15 11.1 T 9 -155.6852253 -0.666691E-07 0.430E-04 0.15 24.8 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.038 sec * total energy : -153.8192330 Eh change -0.3394914E-03 Eh gradient norm : 0.0092959 Eh/α predicted -0.3155763E-03 ( -7.04%) displ. norm : 0.6693612 α lambda -0.5373455E-03 maximum displ.: 0.4097168 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -155.6861392 -0.155686E+03 0.733E-02 0.16 0.0 T 2 -155.6861285 0.106506E-04 0.688E-02 0.15 1.0 T 3 -155.6861424 -0.138623E-04 0.439E-02 0.16 1.0 T 4 -155.6859712 0.171185E-03 0.439E-02 0.15 1.0 T 5 -155.6861092 -0.137984E-03 0.209E-02 0.16 1.0 T 6 -155.6861596 -0.503445E-04 0.563E-03 0.15 1.9 T 7 -155.6861607 -0.110402E-05 0.169E-03 0.15 6.3 T 8 -155.6861607 -0.347104E-07 0.112E-03 0.15 9.5 T 9 -155.6861607 -0.362762E-07 0.636E-04 0.15 16.8 T 10 -155.6861607 -0.986591E-08 0.291E-04 0.15 36.6 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.038 sec * total energy : -153.8196063 Eh change -0.3732130E-03 Eh gradient norm : 0.0082297 Eh/α predicted -0.3890510E-03 ( 4.24%) displ. norm : 0.6948284 α lambda -0.4152272E-03 maximum displ.: 0.4288105 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -155.6849660 -0.155685E+03 0.711E-02 0.15 0.0 T 2 -155.6846771 0.288890E-03 0.730E-02 0.16 1.0 T 3 -155.6844061 0.271012E-03 0.781E-02 0.15 1.0 T 4 -155.6845360 -0.129930E-03 0.667E-02 0.17 1.0 T 5 -155.6849981 -0.462049E-03 0.125E-02 0.16 1.0 T 6 -155.6850087 -0.106635E-04 0.417E-03 0.16 2.6 T 7 -155.6850091 -0.400884E-06 0.158E-03 0.16 6.7 T 8 -155.6850092 -0.674684E-07 0.932E-04 0.16 11.4 T 9 -155.6850092 -0.200137E-07 0.483E-04 0.16 22.1 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.038 sec * total energy : -153.8199483 Eh change -0.3420726E-03 Eh gradient norm : 0.0070380 Eh/α predicted -0.3078523E-03 ( -10.00%) displ. norm : 0.6386019 α lambda -0.5118367E-03 maximum displ.: 0.3841048 α in ANC's #3, #2, #15, ... ........................................................................ .............................. CYCLE 89 .............................. ........................................................................ 1 -155.6935859 -0.155694E+03 0.762E-02 0.16 0.0 T 2 -155.6934877 0.982633E-04 0.713E-02 0.16 1.0 T 3 -155.6935517 -0.640351E-04 0.437E-02 0.16 1.0 T 4 -155.6931045 0.447195E-03 0.688E-02 0.15 1.0 T 5 -155.6935485 -0.444030E-03 0.311E-02 0.16 1.0 T 6 -155.6936405 -0.919676E-04 0.541E-03 0.16 2.0 T 7 -155.6936409 -0.358826E-06 0.219E-03 0.16 4.9 T 8 -155.6936409 -0.705313E-07 0.123E-03 0.16 8.7 T 9 -155.6936410 -0.184860E-07 0.733E-04 0.16 14.5 T 10 -155.6936410 -0.136848E-07 0.260E-04 0.16 41.0 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.038 sec * total energy : -153.8201634 Eh change -0.2150986E-03 Eh gradient norm : 0.0102642 Eh/α predicted -0.3602867E-03 ( 67.50%) displ. norm : 0.6825430 α lambda -0.6246103E-03 maximum displ.: 0.4208491 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 90 .............................. ........................................................................ 1 -155.6822423 -0.155682E+03 0.959E-02 0.15 0.0 T 2 -155.6789031 0.333925E-02 0.196E-01 0.20 1.0 T 3 -155.6825795 -0.367641E-02 0.464E-02 0.16 1.0 T 4 -155.6824589 0.120539E-03 0.558E-02 0.16 1.0 T 5 -155.6825350 -0.761023E-04 0.296E-02 0.15 1.0 T 6 -155.6826129 -0.778858E-04 0.660E-03 0.16 1.6 T 7 -155.6826143 -0.133781E-05 0.282E-03 0.16 3.8 T 8 -155.6826143 -0.626551E-07 0.177E-03 0.16 6.0 T 9 -155.6826144 -0.105663E-06 0.785E-04 0.16 13.6 T 10 -155.6826145 -0.568716E-07 0.271E-04 0.16 39.4 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.038 sec * total energy : -153.8204078 Eh change -0.2443511E-03 Eh gradient norm : 0.0106855 Eh/α predicted -0.4577992E-03 ( 87.35%) displ. norm : 0.3733204 α lambda -0.4663309E-03 maximum displ.: 0.2218506 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 91 .............................. ........................................................................ 1 -155.6858861 -0.155686E+03 0.535E-02 0.17 0.0 T 2 -155.6845252 0.136087E-02 0.111E-01 0.15 1.0 T 3 -155.6858835 -0.135827E-02 0.352E-02 0.17 1.0 T 4 -155.6859262 -0.427303E-04 0.343E-02 0.16 1.0 T 5 -155.6859922 -0.659857E-04 0.205E-02 0.16 1.0 T 6 -155.6860003 -0.813125E-05 0.460E-03 0.16 2.3 T 7 -155.6860011 -0.778855E-06 0.180E-03 0.16 5.9 T 8 -155.6860012 -0.869686E-07 0.114E-03 0.16 9.4 T 9 -155.6860013 -0.700906E-07 0.518E-04 0.16 20.6 T 10 -155.6860013 -0.866248E-08 0.273E-04 0.16 39.0 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.038 sec * total energy : -153.8206699 Eh change -0.2621146E-03 Eh gradient norm : 0.0077421 Eh/α predicted -0.2656654E-03 ( 1.35%) displ. norm : 0.6449616 α lambda -0.3550387E-03 maximum displ.: 0.3958366 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 92 .............................. ........................................................................ 1 -155.6864726 -0.155686E+03 0.631E-02 0.16 0.0 T 2 -155.6861721 0.300495E-03 0.693E-02 0.17 1.0 T 3 -155.6860999 0.721834E-04 0.649E-02 0.15 1.0 T 4 -155.6862101 -0.110238E-03 0.529E-02 0.17 1.0 T 5 -155.6865150 -0.304837E-03 0.113E-02 0.16 1.0 T 6 -155.6865166 -0.164149E-05 0.555E-03 0.16 1.9 T 7 -155.6865178 -0.120004E-05 0.132E-03 0.16 8.1 T 8 -155.6865178 -0.140080E-07 0.920E-04 0.16 11.6 T 9 -155.6865178 -0.148084E-07 0.607E-04 0.16 17.6 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.038 sec * total energy : -153.8209145 Eh change -0.2446086E-03 Eh gradient norm : 0.0075058 Eh/α predicted -0.2513704E-03 ( 2.76%) displ. norm : 0.4884147 α lambda -0.3575240E-03 maximum displ.: 0.2899838 α in ANC's #3, #2, #4, ... * RMSD in coord.: 1.4990215 α energy gain -0.9848639E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9756912145479090E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010096 0.010157 0.010246 0.010335 0.010380 0.010659 0.011076 0.011188 0.011524 0.011729 0.012096 Highest eigenvalues 2.118980 2.136552 2.169615 2.171827 2.173671 2.454745 ........................................................................ .............................. CYCLE 93 .............................. ........................................................................ 1 -155.6911302 -0.155691E+03 0.507E-02 0.16 0.0 T 2 -155.6911162 0.139685E-04 0.344E-02 0.16 1.0 T 3 -155.6910147 0.101475E-03 0.494E-02 0.16 1.0 T 4 -155.6910845 -0.698183E-04 0.239E-02 0.16 1.0 T 5 -155.6911145 -0.299490E-04 0.143E-02 0.16 1.0 T 6 -155.6911410 -0.265539E-04 0.380E-03 0.16 2.8 T 7 -155.6911417 -0.629870E-06 0.127E-03 0.16 8.4 T 8 -155.6911417 -0.328006E-07 0.588E-04 0.16 18.1 T 9 -155.6911417 0.544361E-09 0.392E-04 0.16 27.2 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.038 sec * total energy : -153.8211496 Eh change -0.2351284E-03 Eh gradient norm : 0.0067703 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0703782 α lambda -0.1088811E-03 maximum displ.: 0.0287636 α in ANC's #2, #24, #6, ... ........................................................................ .............................. CYCLE 94 .............................. ........................................................................ 1 -155.6905564 -0.155691E+03 0.249E-02 0.16 0.0 T 2 -155.6905489 0.748549E-05 0.336E-02 0.16 1.0 T 3 -155.6905595 -0.106101E-04 0.107E-02 0.16 1.0 T 4 -155.6905256 0.339186E-04 0.167E-02 0.16 1.0 T 5 -155.6905572 -0.316458E-04 0.891E-03 0.16 1.2 T 6 -155.6905639 -0.661566E-05 0.177E-03 0.16 6.0 T 7 -155.6905639 -0.687985E-07 0.681E-04 0.16 15.7 T 8 -155.6905639 -0.434591E-08 0.390E-04 0.16 27.3 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.038 sec * total energy : -153.8212469 Eh change -0.9725309E-04 Eh gradient norm : 0.0025547 Eh/α predicted -0.6641183E-04 ( -31.71%) displ. norm : 0.1700631 α lambda -0.1710391E-03 maximum displ.: 0.0743791 α in ANC's #2, #6, #24, ... ........................................................................ .............................. CYCLE 95 .............................. ........................................................................ 1 -155.6891654 -0.155689E+03 0.388E-02 0.16 0.0 T 2 -155.6890937 0.717182E-04 0.351E-02 0.17 1.0 T 3 -155.6889507 0.142952E-03 0.428E-02 0.16 1.0 T 4 -155.6890787 -0.128028E-03 0.328E-02 0.17 1.0 T 5 -155.6891801 -0.101338E-03 0.839E-03 0.16 1.3 T 6 -155.6891809 -0.837478E-06 0.272E-03 0.16 3.9 T 7 -155.6891810 -0.791710E-07 0.145E-03 0.16 7.4 T 8 -155.6891810 -0.179648E-07 0.699E-04 0.16 15.2 T 9 -155.6891810 -0.674791E-08 0.293E-04 0.16 36.4 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.038 sec * total energy : -153.8213488 Eh change -0.1018962E-03 Eh gradient norm : 0.0051702 Eh/α predicted -0.8800405E-04 ( -13.63%) displ. norm : 0.1769714 α lambda -0.1225179E-03 maximum displ.: 0.0843488 α in ANC's #2, #6, #24, ... ........................................................................ .............................. CYCLE 96 .............................. ........................................................................ 1 -155.6884032 -0.155688E+03 0.367E-02 0.16 0.0 T 2 -155.6883775 0.257050E-04 0.347E-02 0.16 1.0 T 3 -155.6883632 0.143186E-04 0.232E-02 0.16 1.0 T 4 -155.6882369 0.126257E-03 0.383E-02 0.17 1.0 T 5 -155.6884117 -0.174745E-03 0.910E-03 0.16 1.2 T 6 -155.6884137 -0.202375E-05 0.230E-03 0.16 4.6 T 7 -155.6884137 -0.666091E-08 0.138E-03 0.16 7.7 T 8 -155.6884137 -0.580233E-07 0.673E-04 0.16 15.8 T 9 -155.6884137 -0.291701E-08 0.324E-04 0.16 32.9 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.038 sec * total energy : -153.8214219 Eh change -0.7311241E-04 Eh gradient norm : 0.0057688 Eh/α predicted -0.6318300E-04 ( -13.58%) displ. norm : 0.1699139 α lambda -0.1082977E-03 maximum displ.: 0.0870266 α in ANC's #2, #6, #4, ... ........................................................................ .............................. CYCLE 97 .............................. ........................................................................ 1 -155.6886880 -0.155689E+03 0.312E-02 0.16 0.0 T 2 -155.6886178 0.702321E-04 0.321E-02 0.17 1.0 T 3 -155.6885593 0.585529E-04 0.333E-02 0.16 1.0 T 4 -155.6886547 -0.954580E-04 0.243E-02 0.16 1.0 T 5 -155.6886994 -0.447153E-04 0.786E-03 0.16 1.4 T 6 -155.6887009 -0.143068E-05 0.249E-03 0.16 4.3 T 7 -155.6887009 -0.553595E-07 0.961E-04 0.16 11.1 T 8 -155.6887009 -0.160522E-07 0.624E-04 0.16 17.1 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.038 sec * total energy : -153.8215068 Eh change -0.8492489E-04 Eh gradient norm : 0.0037732 Eh/α predicted -0.5571242E-04 ( -34.40%) displ. norm : 0.2403351 α lambda -0.1355582E-03 maximum displ.: 0.1317514 α in ANC's #2, #6, #1, ... ........................................................................ .............................. CYCLE 98 .............................. ........................................................................ 1 -155.6899864 -0.155690E+03 0.402E-02 0.16 0.0 T 2 -155.6897745 0.211965E-03 0.479E-02 0.17 1.0 T 3 -155.6897919 -0.174596E-04 0.426E-02 0.15 1.0 T 4 -155.6899545 -0.162515E-03 0.276E-02 0.16 1.0 T 5 -155.6900089 -0.544131E-04 0.113E-02 0.16 1.0 T 6 -155.6900110 -0.213061E-05 0.205E-03 0.16 5.2 T 7 -155.6900111 -0.104276E-06 0.119E-03 0.16 8.9 T 8 -155.6900111 -0.328169E-07 0.831E-04 0.16 12.8 T 9 -155.6900111 -0.496692E-08 0.355E-04 0.16 30.0 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.038 sec * total energy : -153.8216051 Eh change -0.9823906E-04 Eh gradient norm : 0.0025754 Eh/α predicted -0.7169591E-04 ( -27.02%) displ. norm : 0.2485433 α lambda -0.9503352E-04 maximum displ.: 0.1409678 α in ANC's #2, #6, #1, ... ........................................................................ .............................. CYCLE 99 .............................. ........................................................................ 1 -155.6904191 -0.155690E+03 0.387E-02 0.16 0.0 T 2 -155.6902622 0.156902E-03 0.426E-02 0.17 1.0 T 3 -155.6901861 0.761813E-04 0.446E-02 0.15 1.0 T 4 -155.6904044 -0.218377E-03 0.268E-02 0.16 1.0 T 5 -155.6904319 -0.274631E-04 0.339E-03 0.16 3.1 T 6 -155.6904323 -0.353075E-06 0.168E-03 0.16 6.3 T 7 -155.6904324 -0.152618E-06 0.733E-04 0.16 14.5 T 8 -155.6904324 -0.576563E-08 0.528E-04 0.16 20.2 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.038 sec * total energy : -153.8216854 Eh change -0.8030633E-04 Eh gradient norm : 0.0034017 Eh/α predicted -0.5045244E-04 ( -37.18%) displ. norm : 0.3069279 α lambda -0.1230303E-03 maximum displ.: 0.1761389 α in ANC's #2, #6, #1, ... ........................................................................ .............................. CYCLE 100 .............................. ........................................................................ 1 -155.6905512 -0.155691E+03 0.465E-02 0.16 0.0 T 2 -155.6903765 0.174728E-03 0.464E-02 0.16 1.0 T 3 -155.6901095 0.267037E-03 0.604E-02 0.15 1.0 T 4 -155.6905428 -0.433345E-03 0.237E-02 0.16 1.0 T 5 -155.6905650 -0.222255E-04 0.669E-03 0.16 1.6 T 6 -155.6905652 -0.180696E-06 0.194E-03 0.16 5.5 T 7 -155.6905655 -0.263443E-06 0.824E-04 0.16 12.9 T 8 -155.6905655 -0.210177E-07 0.436E-04 0.16 24.4 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.038 sec * total energy : -153.8217933 Eh change -0.1079819E-03 Eh gradient norm : 0.0034974 Eh/α predicted -0.6731098E-04 ( -37.66%) displ. norm : 0.4033738 α lambda -0.1629497E-03 maximum displ.: 0.2334994 α in ANC's #2, #6, #1, ... ........................................................................ .............................. CYCLE 101 .............................. ........................................................................ 1 -155.6901621 -0.155690E+03 0.615E-02 0.16 0.0 T 2 -155.6899713 0.190811E-03 0.557E-02 0.16 1.0 T 3 -155.6893538 0.617507E-03 0.832E-02 0.15 1.0 T 4 -155.6900577 -0.703885E-03 0.409E-02 0.17 1.0 T 5 -155.6901780 -0.120309E-03 0.163E-02 0.16 1.0 T 6 -155.6901839 -0.591849E-05 0.288E-03 0.16 3.7 T 7 -155.6901845 -0.538658E-06 0.123E-03 0.16 8.7 T 8 -155.6901846 -0.117220E-06 0.581E-04 0.16 18.3 T 9 -155.6901846 -0.720476E-08 0.307E-04 0.16 34.8 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.038 sec * total energy : -153.8219288 Eh change -0.1354235E-03 Eh gradient norm : 0.0038128 Eh/α predicted -0.9473447E-04 ( -30.05%) displ. norm : 0.4297430 α lambda -0.1557493E-03 maximum displ.: 0.2534156 α in ANC's #2, #6, #1, ... ........................................................................ .............................. CYCLE 102 .............................. ........................................................................ 1 -155.6897761 -0.155690E+03 0.641E-02 0.16 0.0 T 2 -155.6896188 0.157377E-03 0.570E-02 0.17 1.0 T 3 -155.6890972 0.521604E-03 0.809E-02 0.15 1.0 T 4 -155.6895460 -0.448810E-03 0.495E-02 0.17 1.0 T 5 -155.6897911 -0.245120E-03 0.138E-02 0.16 1.0 T 6 -155.6897990 -0.790560E-05 0.297E-03 0.16 3.6 T 7 -155.6897994 -0.423783E-06 0.128E-03 0.16 8.3 T 8 -155.6897995 -0.131979E-06 0.609E-04 0.16 17.5 T 9 -155.6897995 0.727397E-09 0.352E-04 0.16 30.3 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.038 sec * total energy : -153.8220519 Eh change -0.1231110E-03 Eh gradient norm : 0.0039504 Eh/α predicted -0.9226106E-04 ( -25.06%) displ. norm : 0.3808947 α lambda -0.1270397E-03 maximum displ.: 0.2300445 α in ANC's #2, #6, #1, ... ........................................................................ .............................. CYCLE 103 .............................. ........................................................................ 1 -155.6897799 -0.155690E+03 0.537E-02 0.16 0.0 T 2 -155.6897094 0.704390E-04 0.463E-02 0.16 1.0 T 3 -155.6894824 0.227055E-03 0.603E-02 0.16 1.0 T 4 -155.6895556 -0.732627E-04 0.455E-02 0.17 1.0 T 5 -155.6897846 -0.228995E-03 0.124E-02 0.16 1.0 T 6 -155.6897943 -0.968586E-05 0.251E-03 0.16 4.3 T 7 -155.6897946 -0.243205E-06 0.980E-04 0.16 10.9 T 8 -155.6897946 -0.472751E-07 0.568E-04 0.16 18.8 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.038 sec * total energy : -153.8221575 Eh change -0.1055915E-03 Eh gradient norm : 0.0034723 Eh/α predicted -0.7273617E-04 ( -31.12%) displ. norm : 0.4321565 α lambda -0.1449750E-03 maximum displ.: 0.2654302 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 104 .............................. ........................................................................ 1 -155.6898001 -0.155690E+03 0.570E-02 0.16 0.0 T 2 -155.6897313 0.688174E-04 0.494E-02 0.17 1.0 T 3 -155.6894978 0.233437E-03 0.608E-02 0.16 1.0 T 4 -155.6894964 0.142413E-05 0.519E-02 0.17 1.0 T 5 -155.6898090 -0.312569E-03 0.738E-03 0.16 1.4 T 6 -155.6898119 -0.291204E-05 0.266E-03 0.16 4.0 T 7 -155.6898120 -0.159500E-06 0.997E-04 0.16 10.7 T 8 -155.6898121 -0.231873E-07 0.633E-04 0.16 16.9 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.038 sec * total energy : -153.8222803 Eh change -0.1228722E-03 Eh gradient norm : 0.0029680 Eh/α predicted -0.8602864E-04 ( -29.99%) displ. norm : 0.5051115 α lambda -0.1704042E-03 maximum displ.: 0.3132868 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 105 .............................. ........................................................................ 1 -155.6899805 -0.155690E+03 0.627E-02 0.16 0.0 T 2 -155.6899062 0.742332E-04 0.521E-02 0.17 1.0 T 3 -155.6895364 0.369818E-03 0.707E-02 0.16 1.0 T 4 -155.6896700 -0.133634E-03 0.542E-02 0.17 1.0 T 5 -155.6899897 -0.319689E-03 0.670E-03 0.16 1.6 T 6 -155.6899923 -0.253236E-05 0.266E-03 0.16 4.0 T 7 -155.6899925 -0.238968E-06 0.126E-03 0.16 8.5 T 8 -155.6899925 -0.840063E-08 0.717E-04 0.16 14.9 T 9 -155.6899925 -0.240703E-07 0.385E-04 0.16 27.7 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.038 sec * total energy : -153.8224247 Eh change -0.1443564E-03 Eh gradient norm : 0.0035686 Eh/α predicted -0.1069436E-03 ( -25.92%) displ. norm : 0.5770155 α lambda -0.1857845E-03 maximum displ.: 0.3599018 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 106 .............................. ........................................................................ 1 -155.6895999 -0.155690E+03 0.697E-02 0.16 0.0 T 2 -155.6894817 0.118145E-03 0.564E-02 0.17 1.0 T 3 -155.6886826 0.799155E-03 0.912E-02 0.16 1.0 T 4 -155.6893741 -0.691510E-03 0.517E-02 0.17 1.0 T 5 -155.6896148 -0.240744E-03 0.609E-03 0.16 1.8 T 6 -155.6896160 -0.119428E-05 0.257E-03 0.17 4.1 T 7 -155.6896163 -0.296395E-06 0.148E-03 0.17 7.2 T 8 -155.6896163 -0.719297E-09 0.700E-04 0.16 15.2 T 9 -155.6896163 -0.251279E-07 0.406E-04 0.17 26.3 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.038 sec * total energy : -153.8225843 Eh change -0.1596465E-03 Eh gradient norm : 0.0047935 Eh/α predicted -0.1238220E-03 ( -22.44%) displ. norm : 0.5933292 α lambda -0.2169183E-03 maximum displ.: 0.3713181 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 107 .............................. ........................................................................ 1 -155.6916120 -0.155692E+03 0.698E-02 0.16 0.0 T 2 -155.6915992 0.128502E-04 0.449E-02 0.17 1.0 T 3 -155.6911428 0.456371E-03 0.741E-02 0.16 1.0 T 4 -155.6913704 -0.227554E-03 0.457E-02 0.17 1.0 T 5 -155.6916163 -0.245957E-03 0.904E-03 0.16 1.2 T 6 -155.6916224 -0.606469E-05 0.296E-03 0.17 3.6 T 7 -155.6916224 -0.414163E-07 0.162E-03 0.17 6.6 T 8 -155.6916225 -0.178374E-07 0.844E-04 0.17 12.6 T 9 -155.6916225 -0.274669E-07 0.475E-04 0.17 22.5 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.038 sec * total energy : -153.8227554 Eh change -0.1710781E-03 Eh gradient norm : 0.0060915 Eh/α predicted -0.1466436E-03 ( -14.28%) displ. norm : 0.7510746 α lambda -0.2682421E-03 maximum displ.: 0.4743088 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 108 .............................. ........................................................................ 1 -155.6863666 -0.155686E+03 0.932E-02 0.16 0.0 T 2 -155.6857059 0.660675E-03 0.922E-02 0.18 1.0 T 3 -155.6846961 0.100977E-02 0.117E-01 0.16 1.0 T 4 -155.6862909 -0.159481E-02 0.516E-02 0.17 1.0 T 5 -155.6864342 -0.143235E-03 0.946E-03 0.16 1.1 T 6 -155.6864381 -0.390153E-05 0.505E-03 0.17 2.1 T 7 -155.6864398 -0.172951E-05 0.248E-03 0.16 4.3 T 8 -155.6864400 -0.154190E-06 0.137E-03 0.16 7.8 T 9 -155.6864400 -0.579553E-07 0.809E-04 0.16 13.2 T 10 -155.6864400 -0.589196E-08 0.410E-04 0.16 26.0 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.038 sec * total energy : -153.8229113 Eh change -0.1558403E-03 Eh gradient norm : 0.0075122 Eh/α predicted -0.2097827E-03 ( 34.61%) displ. norm : 0.3489342 α lambda -0.2163904E-03 maximum displ.: 0.2211180 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 109 .............................. ........................................................................ 1 -155.6897646 -0.155690E+03 0.471E-02 0.17 0.0 T 2 -155.6896883 0.762993E-04 0.424E-02 0.16 1.0 T 3 -155.6894921 0.196210E-03 0.514E-02 0.17 1.0 T 4 -155.6896059 -0.113832E-03 0.383E-02 0.16 1.0 T 5 -155.6897720 -0.166040E-03 0.686E-03 0.17 1.6 T 6 -155.6897741 -0.211785E-05 0.258E-03 0.16 4.1 T 7 -155.6897741 -0.394058E-07 0.108E-03 0.16 9.9 T 8 -155.6897741 -0.133664E-07 0.506E-04 0.16 21.0 T 9 -155.6897741 0.404810E-09 0.334E-04 0.16 32.0 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.038 sec * total energy : -153.8230730 Eh change -0.1616967E-03 Eh gradient norm : 0.0039796 Eh/α predicted -0.1213695E-03 ( -24.94%) displ. norm : 0.6229144 α lambda -0.1957246E-03 maximum displ.: 0.4021018 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 110 .............................. ........................................................................ 1 -155.6889185 -0.155689E+03 0.762E-02 0.16 0.0 T 2 -155.6887761 0.142335E-03 0.596E-02 0.17 1.0 T 3 -155.6876203 0.115581E-02 0.104E-01 0.16 1.0 T 4 -155.6887036 -0.108328E-02 0.554E-02 0.17 1.0 T 5 -155.6889339 -0.230255E-03 0.146E-02 0.17 1.0 T 6 -155.6889354 -0.151162E-05 0.371E-03 0.17 2.9 T 7 -155.6889364 -0.107902E-05 0.169E-03 0.17 6.3 T 8 -155.6889365 -0.102298E-07 0.872E-04 0.17 12.2 T 9 -155.6889365 -0.237161E-07 0.558E-04 0.17 19.1 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.038 sec * total energy : -153.8232182 Eh change -0.1452385E-03 Eh gradient norm : 0.0045419 Eh/α predicted -0.1358356E-03 ( -6.47%) displ. norm : 0.4604720 α lambda -0.2009432E-03 maximum displ.: 0.2943899 α in ANC's #2, #1, #15, ... ........................................................................ .............................. CYCLE 111 .............................. ........................................................................ 1 -155.6930375 -0.155693E+03 0.705E-02 0.17 0.0 T 2 -155.6920740 0.963500E-03 0.105E-01 0.16 1.0 T 3 -155.6926969 -0.622826E-03 0.606E-02 0.18 1.0 T 4 -155.6929354 -0.238515E-03 0.458E-02 0.16 1.0 T 5 -155.6931013 -0.165932E-03 0.125E-02 0.17 1.0 T 6 -155.6931065 -0.518199E-05 0.340E-03 0.17 3.1 T 7 -155.6931069 -0.381633E-06 0.149E-03 0.17 7.1 T 8 -155.6931069 -0.460331E-07 0.103E-03 0.17 10.4 T 9 -155.6931069 -0.711370E-08 0.441E-04 0.17 24.2 T 10 -155.6931069 -0.516133E-08 0.190E-04 0.17 56.2 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.038 sec * total energy : -153.8233168 Eh change -0.9864167E-04 Eh gradient norm : 0.0052057 Eh/α predicted -0.1217771E-03 ( 23.45%) displ. norm : 0.5885922 α lambda -0.1677048E-03 maximum displ.: 0.3830218 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 112 .............................. ........................................................................ 1 -155.6881081 -0.155688E+03 0.735E-02 0.16 0.0 T 2 -155.6875342 0.573873E-03 0.830E-02 0.18 1.0 T 3 -155.6874681 0.660884E-04 0.777E-02 0.16 1.0 T 4 -155.6880646 -0.596436E-03 0.455E-02 0.17 1.0 T 5 -155.6881587 -0.940893E-04 0.154E-02 0.17 1.0 T 6 -155.6881600 -0.136269E-05 0.397E-03 0.17 2.7 T 7 -155.6881614 -0.132985E-05 0.169E-03 0.17 6.3 T 8 -155.6881614 -0.874840E-07 0.988E-04 0.17 10.8 T 9 -155.6881614 -0.609722E-08 0.485E-04 0.17 22.0 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.038 sec * total energy : -153.8234096 Eh change -0.9273222E-04 Eh gradient norm : 0.0051561 Eh/α predicted -0.1129027E-03 ( 21.75%) displ. norm : 0.1821623 α lambda -0.8295064E-04 maximum displ.: 0.1145546 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 113 .............................. ........................................................................ 1 -155.6891594 -0.155689E+03 0.249E-02 0.17 0.0 T 2 -155.6891228 0.366516E-04 0.241E-02 0.16 1.0 T 3 -155.6890889 0.339117E-04 0.263E-02 0.17 1.0 T 4 -155.6891228 -0.339513E-04 0.207E-02 0.16 1.0 T 5 -155.6891663 -0.434465E-04 0.872E-03 0.17 1.2 T 6 -155.6891674 -0.107129E-05 0.188E-03 0.17 5.7 T 7 -155.6891674 -0.512670E-07 0.702E-04 0.17 15.2 T 8 -155.6891674 -0.202101E-08 0.348E-04 0.17 30.7 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.038 sec * total energy : -153.8234707 Eh change -0.6114592E-04 Eh gradient norm : 0.0035651 Eh/α predicted -0.4285313E-04 ( -29.92%) displ. norm : 0.3877793 α lambda -0.1196161E-03 maximum displ.: 0.2528657 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 114 .............................. ........................................................................ 1 -155.6905732 -0.155691E+03 0.462E-02 0.17 0.0 T 2 -155.6905240 0.491433E-04 0.367E-02 0.17 1.0 T 3 -155.6902919 0.232189E-03 0.514E-02 0.18 1.0 T 4 -155.6904286 -0.136736E-03 0.372E-02 0.16 1.0 T 5 -155.6905812 -0.152595E-03 0.120E-02 0.17 1.0 T 6 -155.6905840 -0.284199E-05 0.228E-03 0.17 4.7 T 7 -155.6905842 -0.150538E-06 0.971E-04 0.17 11.0 T 8 -155.6905842 -0.105626E-07 0.557E-04 0.17 19.2 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.038 sec * total energy : -153.8235511 Eh change -0.8040784E-04 Eh gradient norm : 0.0029266 Eh/α predicted -0.6880709E-04 ( -14.43%) displ. norm : 0.4655349 α lambda -0.7830019E-04 maximum displ.: 0.3086049 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 115 .............................. ........................................................................ 1 -155.6905970 -0.155691E+03 0.549E-02 0.17 0.0 T 2 -155.6905638 0.332336E-04 0.384E-02 0.17 1.0 T 3 -155.6901183 0.445486E-03 0.651E-02 0.16 1.0 T 4 -155.6904389 -0.320612E-03 0.426E-02 0.18 1.0 T 5 -155.6906026 -0.163760E-03 0.808E-03 0.17 1.3 T 6 -155.6906035 -0.862378E-06 0.196E-03 0.17 5.4 T 7 -155.6906037 -0.233254E-06 0.774E-04 0.17 13.8 T 8 -155.6906037 -0.544676E-08 0.553E-04 0.17 19.3 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.038 sec * total energy : -153.8236120 Eh change -0.6083065E-04 Eh gradient norm : 0.0034242 Eh/α predicted -0.4763711E-04 ( -21.69%) displ. norm : 0.4613041 α lambda -0.8507999E-04 maximum displ.: 0.3057272 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 116 .............................. ........................................................................ 1 -155.6915288 -0.155692E+03 0.527E-02 0.17 0.0 T 2 -155.6914273 0.101515E-03 0.425E-02 0.17 1.0 T 3 -155.6907988 0.628493E-03 0.757E-02 0.16 1.0 T 4 -155.6914752 -0.676423E-03 0.339E-02 0.17 1.0 T 5 -155.6915391 -0.638655E-04 0.389E-03 0.17 2.7 T 6 -155.6915398 -0.740401E-06 0.176E-03 0.17 6.1 T 7 -155.6915400 -0.176134E-06 0.792E-04 0.17 13.5 T 8 -155.6915400 -0.130979E-07 0.764E-04 0.17 13.9 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.038 sec * total energy : -153.8236783 Eh change -0.6636314E-04 Eh gradient norm : 0.0032243 Eh/α predicted -0.5159727E-04 ( -22.25%) displ. norm : 0.5249056 α lambda -0.8619541E-04 maximum displ.: 0.3505038 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 117 .............................. ........................................................................ 1 -155.6906703 -0.155691E+03 0.596E-02 0.17 0.0 T 2 -155.6903307 0.339577E-03 0.621E-02 0.18 1.0 T 3 -155.6900379 0.292841E-03 0.734E-02 0.16 1.0 T 4 -155.6906556 -0.617716E-03 0.349E-02 0.17 1.0 T 5 -155.6907002 -0.446310E-04 0.619E-03 0.17 1.7 T 6 -155.6907022 -0.193854E-05 0.276E-03 0.17 3.9 T 7 -155.6907024 -0.209545E-06 0.122E-03 0.17 8.7 T 8 -155.6907024 -0.205496E-07 0.771E-04 0.17 13.8 T 9 -155.6907024 -0.154615E-07 0.444E-04 0.17 24.0 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.038 sec * total energy : -153.8237387 Eh change -0.6039229E-04 Eh gradient norm : 0.0034814 Eh/α predicted -0.5497371E-04 ( -8.97%) displ. norm : 0.4198221 α lambda -0.8648458E-04 maximum displ.: 0.2712939 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 118 .............................. ........................................................................ 1 -155.6921226 -0.155692E+03 0.505E-02 0.16 0.0 T 2 -155.6918168 0.305820E-03 0.569E-02 0.17 1.0 T 3 -155.6917326 0.842466E-04 0.591E-02 0.16 1.0 T 4 -155.6920902 -0.357614E-03 0.366E-02 0.17 1.0 T 5 -155.6921522 -0.620312E-04 0.969E-03 0.17 1.1 T 6 -155.6921540 -0.177801E-05 0.332E-03 0.17 3.2 T 7 -155.6921544 -0.416220E-06 0.125E-03 0.17 8.5 T 8 -155.6921544 0.109007E-07 0.824E-04 0.17 12.9 T 9 -155.6921544 -0.341713E-07 0.508E-04 0.17 21.0 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.038 sec * total energy : -153.8237857 Eh change -0.4702460E-04 Eh gradient norm : 0.0041139 Eh/α predicted -0.5086794E-04 ( 8.17%) displ. norm : 0.3844737 α lambda -0.6586601E-04 maximum displ.: 0.2547750 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 119 .............................. ........................................................................ 1 -155.6906710 -0.155691E+03 0.424E-02 0.16 0.0 T 2 -155.6906100 0.610198E-04 0.346E-02 0.17 1.0 T 3 -155.6902224 0.387579E-03 0.592E-02 0.16 1.0 T 4 -155.6906218 -0.399358E-03 0.310E-02 0.17 1.0 T 5 -155.6906779 -0.561081E-04 0.397E-03 0.17 2.7 T 6 -155.6906783 -0.407562E-06 0.145E-03 0.17 7.3 T 7 -155.6906784 -0.106362E-06 0.958E-04 0.17 11.1 T 8 -155.6906784 -0.137091E-07 0.440E-04 0.17 24.2 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.038 sec * total energy : -153.8238320 Eh change -0.4625526E-04 Eh gradient norm : 0.0037944 Eh/α predicted -0.3780257E-04 ( -18.27%) displ. norm : 0.3271279 α lambda -0.7604507E-04 maximum displ.: 0.2044008 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 120 .............................. ........................................................................ 1 -155.6918460 -0.155692E+03 0.396E-02 0.16 0.0 T 2 -155.6918406 0.538780E-05 0.270E-02 0.17 1.0 T 3 -155.6917343 0.106299E-03 0.393E-02 0.17 1.0 T 4 -155.6917194 0.148766E-04 0.303E-02 0.16 1.0 T 5 -155.6918488 -0.129439E-03 0.822E-03 0.17 1.3 T 6 -155.6918543 -0.547957E-05 0.176E-03 0.16 6.0 T 7 -155.6918543 -0.156734E-08 0.116E-03 0.16 9.2 T 8 -155.6918544 -0.321325E-07 0.490E-04 0.16 21.8 T 9 -155.6918544 -0.148606E-07 0.256E-04 0.16 41.6 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.038 sec * total energy : -153.8238761 Eh change -0.4411379E-04 Eh gradient norm : 0.0045400 Eh/α predicted -0.4209365E-04 ( -4.58%) displ. norm : 0.4684361 α lambda -0.9265506E-04 maximum displ.: 0.3090213 α in ANC's #2, #1, #4, ... * RMSD in coord.: 1.1057566 α energy gain -0.2961604E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9826558504300493E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010104 0.010161 0.010317 0.010363 0.010405 0.010696 0.011044 0.011252 0.011548 0.011833 0.011944 Highest eigenvalues 2.122642 2.137540 2.166162 2.167832 2.173962 2.453210 ........................................................................ .............................. CYCLE 121 .............................. ........................................................................ 1 -155.6882760 -0.155688E+03 0.575E-02 0.16 0.0 T 2 -155.6873643 0.911711E-03 0.930E-02 0.18 1.0 T 3 -155.6882039 -0.839611E-03 0.428E-02 0.16 1.0 T 4 -155.6882945 -0.905344E-04 0.384E-02 0.16 1.0 T 5 -155.6883523 -0.578555E-04 0.127E-02 0.16 1.0 T 6 -155.6883550 -0.265101E-05 0.365E-03 0.16 2.9 T 7 -155.6883557 -0.776127E-06 0.148E-03 0.16 7.2 T 8 -155.6883558 -0.679893E-07 0.787E-04 0.16 13.6 T 9 -155.6883558 -0.764757E-08 0.350E-04 0.16 30.5 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.038 sec * total energy : -153.8239190 Eh change -0.4285177E-04 Eh gradient norm : 0.0048926 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0335156 α lambda -0.5100883E-04 maximum displ.: 0.0142619 α in ANC's #1, #6, #46, ... ........................................................................ .............................. CYCLE 122 .............................. ........................................................................ 1 -155.6911438 -0.155691E+03 0.132E-02 0.17 0.0 T 2 -155.6910549 0.889271E-04 0.303E-02 0.16 1.0 T 3 -155.6911447 -0.897920E-04 0.857E-03 0.17 1.2 T 4 -155.6911444 0.208574E-06 0.900E-03 0.16 1.2 T 5 -155.6911503 -0.585875E-05 0.206E-03 0.17 5.2 T 6 -155.6911505 -0.211285E-06 0.740E-04 0.16 14.4 T 7 -155.6911505 -0.145514E-07 0.469E-04 0.16 22.7 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.038 sec * total energy : -153.8239560 Eh change -0.3704118E-04 Eh gradient norm : 0.0015122 Eh/α predicted -0.2745003E-04 ( -25.89%) displ. norm : 0.0702011 α lambda -0.2364724E-04 maximum displ.: 0.0361803 α in ANC's #1, #6, #15, ... ........................................................................ .............................. CYCLE 123 .............................. ........................................................................ 1 -155.6931692 -0.155693E+03 0.195E-02 0.17 0.0 T 2 -155.6930557 0.113495E-03 0.341E-02 0.16 1.0 T 3 -155.6931466 -0.908874E-04 0.170E-02 0.17 1.0 T 4 -155.6931716 -0.249862E-04 0.109E-02 0.16 1.0 T 5 -155.6931767 -0.512972E-05 0.406E-03 0.17 2.6 T 6 -155.6931774 -0.704738E-06 0.748E-04 0.17 14.2 T 7 -155.6931774 -0.265621E-08 0.588E-04 0.17 18.1 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.038 sec * total energy : -153.8239740 Eh change -0.1797314E-04 Eh gradient norm : 0.0021639 Eh/α predicted -0.1185089E-04 ( -34.06%) displ. norm : 0.0552589 α lambda -0.2003950E-04 maximum displ.: 0.0286834 α in ANC's #1, #15, #6, ... ........................................................................ .............................. CYCLE 124 .............................. ........................................................................ 1 -155.6932493 -0.155693E+03 0.150E-02 0.17 0.0 T 2 -155.6932322 0.170846E-04 0.158E-02 0.16 1.0 T 3 -155.6932167 0.154905E-04 0.176E-02 0.17 1.0 T 4 -155.6932418 -0.251165E-04 0.114E-02 0.17 1.0 T 5 -155.6932510 -0.915883E-05 0.184E-03 0.17 5.8 T 6 -155.6932511 -0.162090E-06 0.691E-04 0.17 15.4 T 7 -155.6932512 -0.172456E-07 0.642E-04 0.17 16.6 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.038 sec * total energy : -153.8239820 Eh change -0.8038368E-05 Eh gradient norm : 0.0026484 Eh/α predicted -0.1005549E-04 ( 25.09%) displ. norm : 0.0676305 α lambda -0.2671801E-04 maximum displ.: 0.0358375 α in ANC's #1, #15, #6, ... ........................................................................ .............................. CYCLE 125 .............................. ........................................................................ 1 -155.6923393 -0.155692E+03 0.140E-02 0.17 0.0 T 2 -155.6923373 0.194586E-05 0.124E-02 0.17 1.0 T 3 -155.6923323 0.504631E-05 0.992E-03 0.17 1.1 T 4 -155.6923063 0.260500E-04 0.161E-02 0.17 1.0 T 5 -155.6923399 -0.336764E-04 0.211E-03 0.17 5.1 T 6 -155.6923400 -0.451713E-07 0.586E-04 0.17 18.2 T 7 -155.6923400 0.112570E-08 0.425E-04 0.17 25.1 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.038 sec * total energy : -153.8240030 Eh change -0.2098758E-04 Eh gradient norm : 0.0015599 Eh/α predicted -0.1342592E-04 ( -36.03%) displ. norm : 0.2073306 α lambda -0.3470045E-04 maximum displ.: 0.1140883 α in ANC's #1, #6, #15, ... ........................................................................ .............................. CYCLE 126 .............................. ........................................................................ 1 -155.6903743 -0.155690E+03 0.356E-02 0.17 0.0 T 2 -155.6903635 0.108370E-04 0.326E-02 0.17 1.0 T 3 -155.6903419 0.215880E-04 0.237E-02 0.16 1.0 T 4 -155.6901500 0.191867E-03 0.414E-02 0.17 1.0 T 5 -155.6903774 -0.227358E-03 0.518E-03 0.17 2.1 T 6 -155.6903776 -0.265395E-06 0.120E-03 0.17 8.9 T 7 -155.6903776 0.796311E-08 0.818E-04 0.17 13.0 T 8 -155.6903777 -0.169755E-07 0.365E-04 0.17 29.2 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.038 sec * total energy : -153.8240266 Eh change -0.2363663E-04 Eh gradient norm : 0.0024157 Eh/α predicted -0.1768214E-04 ( -25.19%) displ. norm : 0.0414205 α lambda -0.1247363E-04 maximum displ.: 0.0256648 α in ANC's #1, #6, #15, ... ........................................................................ .............................. CYCLE 127 .............................. ........................................................................ 1 -155.6909551 -0.155691E+03 0.660E-03 0.17 0.0 T 2 -155.6909550 0.128854E-06 0.474E-03 0.17 2.2 T 3 -155.6909535 0.146128E-05 0.567E-03 0.17 1.9 T 4 -155.6909509 0.263661E-05 0.568E-03 0.17 1.9 T 5 -155.6909552 -0.432852E-05 0.780E-04 0.17 13.7 T 6 -155.6909552 -0.263442E-07 0.371E-04 0.17 28.7 T 7 -155.6909552 -0.602881E-09 0.212E-04 0.17 50.4 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.038 sec * total energy : -153.8240373 Eh change -0.1062762E-04 Eh gradient norm : 0.0016662 Eh/α predicted -0.6247789E-05 ( -41.21%) displ. norm : 0.1453231 α lambda -0.2866703E-04 maximum displ.: 0.0912647 α in ANC's #1, #6, #2, ... ........................................................................ .............................. CYCLE 128 .............................. ........................................................................ 1 -155.6933129 -0.155693E+03 0.273E-02 0.17 0.0 T 2 -155.6932967 0.161779E-04 0.205E-02 0.17 1.0 T 3 -155.6931518 0.144888E-03 0.371E-02 0.16 1.0 T 4 -155.6932781 -0.126302E-03 0.201E-02 0.17 1.0 T 5 -155.6933162 -0.381106E-04 0.305E-03 0.17 3.5 T 6 -155.6933165 -0.250216E-06 0.172E-03 0.17 6.2 T 7 -155.6933165 -0.834459E-08 0.936E-04 0.17 11.4 T 8 -155.6933165 -0.516880E-08 0.383E-04 0.17 27.9 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.038 sec * total energy : -153.8240598 Eh change -0.2249412E-04 Eh gradient norm : 0.0018356 Eh/α predicted -0.1446930E-04 ( -35.68%) displ. norm : 0.0999244 α lambda -0.9902834E-05 maximum displ.: 0.0640118 α in ANC's #1, #6, #2, ... ........................................................................ .............................. CYCLE 129 .............................. ........................................................................ 1 -155.6927865 -0.155693E+03 0.146E-02 0.17 0.0 T 2 -155.6927758 0.106032E-04 0.138E-02 0.17 1.0 T 3 -155.6927525 0.233305E-04 0.170E-02 0.16 1.0 T 4 -155.6927742 -0.217055E-04 0.118E-02 0.17 1.0 T 5 -155.6927874 -0.131647E-04 0.206E-03 0.17 5.2 T 6 -155.6927875 -0.113684E-06 0.499E-04 0.17 21.4 T 7 -155.6927875 0.306414E-09 0.411E-04 0.17 26.0 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.038 sec * total energy : -153.8240726 Eh change -0.1283587E-04 Eh gradient norm : 0.0013785 Eh/α predicted -0.4975123E-05 ( -61.24%) displ. norm : 0.1311683 α lambda -0.1489109E-04 maximum displ.: 0.0865122 α in ANC's #1, #6, #2, ... ........................................................................ .............................. CYCLE 130 .............................. ........................................................................ 1 -155.6919747 -0.155692E+03 0.214E-02 0.16 0.0 T 2 -155.6919421 0.325580E-04 0.218E-02 0.17 1.0 T 3 -155.6919017 0.403857E-04 0.250E-02 0.16 1.0 T 4 -155.6919566 -0.549185E-04 0.153E-02 0.17 1.0 T 5 -155.6919773 -0.206622E-04 0.274E-03 0.16 3.9 T 6 -155.6919776 -0.338609E-06 0.788E-04 0.16 13.5 T 7 -155.6919777 -0.160957E-07 0.575E-04 0.16 18.6 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.038 sec * total energy : -153.8240896 Eh change -0.1698574E-04 Eh gradient norm : 0.0006467 Eh/α predicted -0.7502969E-05 ( -55.83%) displ. norm : 0.1307518 α lambda -0.1032857E-04 maximum displ.: 0.0879954 α in ANC's #1, #6, #2, ... ........................................................................ .............................. CYCLE 131 .............................. ........................................................................ 1 -155.6915834 -0.155692E+03 0.212E-02 0.16 0.0 T 2 -155.6915556 0.277770E-04 0.199E-02 0.17 1.0 T 3 -155.6914893 0.662816E-04 0.276E-02 0.16 1.0 T 4 -155.6915705 -0.811620E-04 0.135E-02 0.17 1.0 T 5 -155.6915857 -0.152162E-04 0.319E-03 0.16 3.3 T 6 -155.6915861 -0.429716E-06 0.977E-04 0.16 10.9 T 7 -155.6915861 -0.388587E-08 0.594E-04 0.16 17.9 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.038 sec * total energy : -153.8241020 Eh change -0.1241968E-04 Eh gradient norm : 0.0008637 Eh/α predicted -0.5204498E-05 ( -58.09%) displ. norm : 0.1070530 α lambda -0.8511663E-05 maximum displ.: 0.0734087 α in ANC's #1, #6, #2, ... ........................................................................ .............................. CYCLE 132 .............................. ........................................................................ 1 -155.6916114 -0.155692E+03 0.176E-02 0.16 0.0 T 2 -155.6916004 0.109595E-04 0.149E-02 0.16 1.0 T 3 -155.6915493 0.511828E-04 0.224E-02 0.16 1.0 T 4 -155.6915964 -0.471420E-04 0.147E-02 0.17 1.0 T 5 -155.6916126 -0.161556E-04 0.176E-03 0.16 6.0 T 6 -155.6916126 -0.840607E-07 0.657E-04 0.16 16.2 T 7 -155.6916126 -0.254616E-08 0.570E-04 0.16 18.7 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.038 sec * total energy : -153.8241128 Eh change -0.1078752E-04 Eh gradient norm : 0.0008758 Eh/α predicted -0.4279451E-05 ( -60.33%) displ. norm : 0.1132939 α lambda -0.1013736E-04 maximum displ.: 0.0779486 α in ANC's #1, #6, #2, ... ........................................................................ .............................. CYCLE 133 .............................. ........................................................................ 1 -155.6920067 -0.155692E+03 0.176E-02 0.16 0.0 T 2 -155.6919979 0.887787E-05 0.138E-02 0.16 1.0 T 3 -155.6919260 0.718674E-04 0.252E-02 0.16 1.0 T 4 -155.6919952 -0.691848E-04 0.142E-02 0.16 1.0 T 5 -155.6920078 -0.126027E-04 0.249E-03 0.16 4.3 T 6 -155.6920079 -0.918224E-07 0.743E-04 0.16 14.3 T 7 -155.6920079 -0.506535E-08 0.457E-04 0.16 23.3 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.038 sec * total energy : -153.8241260 Eh change -0.1321239E-04 Eh gradient norm : 0.0006529 Eh/α predicted -0.5102992E-05 ( -61.38%) displ. norm : 0.1412192 α lambda -0.1185378E-04 maximum displ.: 0.0980924 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 134 .............................. ........................................................................ 1 -155.6921597 -0.155692E+03 0.215E-02 0.16 0.0 T 2 -155.6921594 0.321961E-06 0.167E-02 0.16 1.0 T 3 -155.6921592 0.188809E-06 0.145E-02 0.16 1.0 T 4 -155.6921558 0.334843E-05 0.740E-03 0.16 1.4 T 5 -155.6921589 -0.306685E-05 0.316E-03 0.16 3.4 T 6 -155.6921602 -0.132674E-05 0.768E-04 0.16 13.9 T 7 -155.6921602 -0.288461E-07 0.444E-04 0.16 24.0 T 8 -155.6921602 -0.252288E-08 0.232E-04 0.16 45.9 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.038 sec * total energy : -153.8241411 Eh change -0.1507256E-04 Eh gradient norm : 0.0005776 Eh/α predicted -0.5983226E-05 ( -60.30%) displ. norm : 0.1448484 α lambda -0.1048129E-04 maximum displ.: 0.1021269 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 135 .............................. ........................................................................ 1 -155.6922182 -0.155692E+03 0.213E-02 0.16 0.0 T 2 -155.6922173 0.871836E-06 0.167E-02 0.16 1.0 T 3 -155.6922170 0.344083E-06 0.158E-02 0.16 1.0 T 4 -155.6922144 0.260794E-05 0.932E-03 0.16 1.1 T 5 -155.6922156 -0.124263E-05 0.517E-03 0.16 2.1 T 6 -155.6922190 -0.341391E-05 0.768E-04 0.16 13.9 T 7 -155.6922191 -0.404712E-07 0.456E-04 0.16 23.4 T 8 -155.6922191 -0.320429E-08 0.220E-04 0.16 48.5 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.038 sec * total energy : -153.8241530 Eh change -0.1189031E-04 Eh gradient norm : 0.0007444 Eh/α predicted -0.5291050E-05 ( -55.50%) displ. norm : 0.1037600 α lambda -0.6769540E-05 maximum displ.: 0.0752210 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 136 .............................. ........................................................................ 1 -155.6923263 -0.155692E+03 0.159E-02 0.16 0.0 T 2 -155.6923244 0.188847E-05 0.145E-02 0.16 1.0 T 3 -155.6923207 0.372708E-05 0.106E-02 0.16 1.0 T 4 -155.6922786 0.421049E-04 0.187E-02 0.16 1.0 T 5 -155.6923265 -0.478722E-04 0.239E-03 0.16 4.5 T 6 -155.6923267 -0.234147E-06 0.367E-04 0.16 29.1 T 7 -155.6923267 -0.316470E-08 0.229E-04 0.16 46.5 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.038 sec * total energy : -153.8241609 Eh change -0.7951212E-05 Eh gradient norm : 0.0004398 Eh/α predicted -0.3405256E-05 ( -57.17%) displ. norm : 0.0663779 α lambda -0.4003100E-05 maximum displ.: 0.0502997 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 137 .............................. ........................................................................ 1 -155.6923670 -0.155692E+03 0.871E-03 0.16 0.0 T 2 -155.6923670 0.883077E-08 0.582E-03 0.16 1.8 T 3 -155.6923668 0.183792E-06 0.529E-03 0.16 2.0 T 4 -155.6923660 0.846676E-06 0.354E-03 0.16 3.0 T 5 -155.6923669 -0.896721E-06 0.135E-03 0.16 7.9 T 6 -155.6923671 -0.223628E-06 0.205E-04 0.16 52.0 T 7 -155.6923671 -0.135014E-08 0.147E-04 0.16 72.6 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.038 sec * total energy : -153.8241665 Eh change -0.5542434E-05 Eh gradient norm : 0.0003969 Eh/α predicted -0.2006961E-05 ( -63.79%) displ. norm : 0.0560898 α lambda -0.4229747E-05 maximum displ.: 0.0429982 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 138 .............................. ........................................................................ 1 -155.6924200 -0.155692E+03 0.748E-03 0.16 0.0 T 2 -155.6924198 0.207581E-06 0.549E-03 0.16 1.9 T 3 -155.6924184 0.144432E-05 0.557E-03 0.16 1.9 T 4 -155.6924123 0.608200E-05 0.765E-03 0.16 1.4 T 5 -155.6924200 -0.772981E-05 0.139E-03 0.16 7.6 T 6 -155.6924201 -0.126093E-06 0.283E-04 0.16 37.6 T 7 -155.6924201 -0.805272E-09 0.175E-04 0.16 60.9 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.038 sec * total energy : -153.8241723 Eh change -0.5870663E-05 Eh gradient norm : 0.0003167 Eh/α predicted -0.2120440E-05 ( -63.88%) displ. norm : 0.0693107 α lambda -0.5239735E-05 maximum displ.: 0.0528692 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 139 .............................. ........................................................................ 1 -155.6923813 -0.155692E+03 0.930E-03 0.16 0.0 T 2 -155.6923802 0.108894E-05 0.711E-03 0.16 1.5 T 3 -155.6923732 0.700406E-05 0.984E-03 0.16 1.1 T 4 -155.6923746 -0.140673E-05 0.736E-03 0.16 1.4 T 5 -155.6923809 -0.627871E-05 0.311E-03 0.16 3.4 T 6 -155.6923815 -0.680482E-06 0.403E-04 0.16 26.5 T 7 -155.6923815 -0.472880E-09 0.243E-04 0.16 43.8 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.038 sec * total energy : -153.8241794 Eh change -0.7079124E-05 Eh gradient norm : 0.0002375 Eh/α predicted -0.2627832E-05 ( -62.88%) displ. norm : 0.0763344 α lambda -0.5077220E-05 maximum displ.: 0.0583736 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 140 .............................. ........................................................................ 1 -155.6923312 -0.155692E+03 0.101E-02 0.16 0.0 T 2 -155.6923306 0.606010E-06 0.715E-03 0.16 1.5 T 3 -155.6923257 0.496123E-05 0.904E-03 0.16 1.2 T 4 -155.6923224 0.328827E-05 0.868E-03 0.16 1.2 T 5 -155.6923307 -0.833542E-05 0.315E-03 0.16 3.4 T 6 -155.6923315 -0.826037E-06 0.463E-04 0.16 23.0 T 7 -155.6923315 -0.154006E-08 0.283E-04 0.16 37.7 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.038 sec * total energy : -153.8241862 Eh change -0.6770221E-05 Eh gradient norm : 0.0002896 Eh/α predicted -0.2547587E-05 ( -62.37%) displ. norm : 0.0718636 α lambda -0.4310470E-05 maximum displ.: 0.0552393 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 141 .............................. ........................................................................ 1 -155.6922744 -0.155692E+03 0.911E-03 0.16 0.0 T 2 -155.6922742 0.152385E-06 0.598E-03 0.16 1.8 T 3 -155.6922717 0.247999E-05 0.745E-03 0.16 1.4 T 4 -155.6922693 0.241987E-05 0.699E-03 0.16 1.5 T 5 -155.6922738 -0.448043E-05 0.271E-03 0.16 3.9 T 6 -155.6922745 -0.729556E-06 0.293E-04 0.16 36.3 T 7 -155.6922745 0.548170E-09 0.221E-04 0.16 48.2 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.038 sec * total energy : -153.8241921 Eh change -0.5934272E-05 Eh gradient norm : 0.0002954 Eh/α predicted -0.2163078E-05 ( -63.55%) displ. norm : 0.0659385 α lambda -0.3995119E-05 maximum displ.: 0.0503760 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 142 .............................. ........................................................................ 1 -155.6922754 -0.155692E+03 0.806E-03 0.16 0.0 T 2 -155.6922753 0.313662E-07 0.522E-03 0.16 2.0 T 3 -155.6922749 0.380899E-06 0.508E-03 0.16 2.1 T 4 -155.6922752 -0.290700E-06 0.274E-03 0.16 3.9 T 5 -155.6922754 -0.174766E-06 0.682E-04 0.16 15.6 T 6 -155.6922754 -0.258552E-07 0.477E-04 0.16 22.4 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.038 sec * total energy : -153.8241978 Eh change -0.5673343E-05 Eh gradient norm : 0.0003677 Eh/α predicted -0.2005256E-05 ( -64.65%) displ. norm : 0.0700397 α lambda -0.4523166E-05 maximum displ.: 0.0526942 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 143 .............................. ........................................................................ 1 -155.6922866 -0.155692E+03 0.849E-03 0.16 0.0 T 2 -155.6922845 0.217081E-05 0.742E-03 0.16 1.4 T 3 -155.6922769 0.752343E-05 0.950E-03 0.16 1.1 T 4 -155.6922795 -0.255149E-05 0.779E-03 0.16 1.4 T 5 -155.6922868 -0.736461E-05 0.895E-04 0.16 11.9 T 6 -155.6922869 -0.331474E-07 0.281E-04 0.16 38.0 T 7 -155.6922869 -0.453440E-09 0.206E-04 0.16 51.8 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.038 sec * total energy : -153.8242043 Eh change -0.6475741E-05 Eh gradient norm : 0.0003280 Eh/α predicted -0.2271072E-05 ( -64.93%) displ. norm : 0.0868690 α lambda -0.5706034E-05 maximum displ.: 0.0640638 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 144 .............................. ........................................................................ 1 -155.6923468 -0.155692E+03 0.103E-02 0.16 0.0 T 2 -155.6923465 0.281760E-06 0.749E-03 0.16 1.4 T 3 -155.6923451 0.141033E-05 0.684E-03 0.16 1.6 T 4 -155.6923355 0.960913E-05 0.916E-03 0.17 1.2 T 5 -155.6923470 -0.114446E-04 0.901E-04 0.16 11.8 T 6 -155.6923470 -0.465639E-07 0.364E-04 0.16 29.3 T 7 -155.6923470 -0.430870E-08 0.242E-04 0.16 44.1 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.038 sec * total energy : -153.8242122 Eh change -0.7933165E-05 Eh gradient norm : 0.0002711 Eh/α predicted -0.2865382E-05 ( -63.88%) displ. norm : 0.1048241 α lambda -0.6505541E-05 maximum displ.: 0.0770197 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 145 .............................. ........................................................................ 1 -155.6923626 -0.155692E+03 0.122E-02 0.16 0.0 T 2 -155.6923622 0.429482E-06 0.894E-03 0.16 1.2 T 3 -155.6923604 0.177445E-05 0.786E-03 0.16 1.4 T 4 -155.6923469 0.135180E-04 0.108E-02 0.17 1.0 T 5 -155.6923627 -0.158245E-04 0.181E-03 0.16 5.9 T 6 -155.6923629 -0.209932E-06 0.353E-04 0.16 30.2 T 7 -155.6923629 0.370250E-09 0.286E-04 0.16 37.2 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.038 sec * total energy : -153.8242211 Eh change -0.8922330E-05 Eh gradient norm : 0.0002553 Eh/α predicted -0.3270728E-05 ( -63.34%) displ. norm : 0.1048823 α lambda -0.5925495E-05 maximum displ.: 0.0773675 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 146 .............................. ........................................................................ 1 -155.6923760 -0.155692E+03 0.119E-02 0.16 0.0 T 2 -155.6923738 0.219488E-05 0.103E-02 0.16 1.0 T 3 -155.6923669 0.690054E-05 0.103E-02 0.17 1.0 T 4 -155.6923542 0.127286E-04 0.129E-02 0.16 1.0 T 5 -155.6923763 -0.220692E-04 0.141E-03 0.16 7.6 T 6 -155.6923764 -0.105581E-06 0.303E-04 0.16 35.1 T 7 -155.6923764 -0.647560E-09 0.215E-04 0.16 49.5 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.038 sec * total energy : -153.8242293 Eh change -0.8158357E-05 Eh gradient norm : 0.0002215 Eh/α predicted -0.2978672E-05 ( -63.49%) displ. norm : 0.0921175 α lambda -0.4924428E-05 maximum displ.: 0.0688056 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 147 .............................. ........................................................................ 1 -155.6924180 -0.155692E+03 0.103E-02 0.16 0.0 T 2 -155.6924179 0.137379E-06 0.794E-03 0.16 1.3 T 3 -155.6924180 -0.548303E-07 0.579E-03 0.16 1.8 T 4 -155.6924174 0.558513E-06 0.282E-03 0.16 3.8 T 5 -155.6924178 -0.429692E-06 0.172E-03 0.16 6.2 T 6 -155.6924182 -0.389652E-06 0.389E-04 0.16 27.4 T 7 -155.6924182 -0.842292E-08 0.182E-04 0.16 58.6 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.038 sec * total energy : -153.8242362 Eh change -0.6892500E-05 Eh gradient norm : 0.0002266 Eh/α predicted -0.2475199E-05 ( -64.09%) displ. norm : 0.0775562 α lambda -0.4118679E-05 maximum displ.: 0.0585295 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 148 .............................. ........................................................................ 1 -155.6924443 -0.155692E+03 0.846E-03 0.16 0.0 T 2 -155.6924442 0.510504E-07 0.612E-03 0.16 1.7 T 3 -155.6924440 0.239480E-06 0.507E-03 0.16 2.1 T 4 -155.6924410 0.294099E-05 0.525E-03 0.17 2.0 T 5 -155.6924441 -0.311525E-05 0.145E-03 0.16 7.4 T 6 -155.6924443 -0.210324E-06 0.246E-04 0.16 43.3 T 7 -155.6924444 -0.240885E-08 0.141E-04 0.16 75.6 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.038 sec * total energy : -153.8242420 Eh change -0.5842735E-05 Eh gradient norm : 0.0001904 Eh/α predicted -0.2065972E-05 ( -64.64%) displ. norm : 0.0683128 α lambda -0.3671658E-05 maximum displ.: 0.0521932 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 149 .............................. ........................................................................ 1 -155.6924528 -0.155692E+03 0.771E-03 0.16 0.0 T 2 -155.6924526 0.188938E-06 0.566E-03 0.16 1.9 T 3 -155.6924510 0.165772E-05 0.595E-03 0.16 1.8 T 4 -155.6924449 0.610857E-05 0.796E-03 0.17 1.3 T 5 -155.6924528 -0.797374E-05 0.108E-03 0.16 9.9 T 6 -155.6924529 -0.665320E-07 0.292E-04 0.16 36.5 T 7 -155.6924529 -0.378299E-08 0.125E-04 0.16 85.4 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.038 sec * total energy : -153.8242472 Eh change -0.5240028E-05 Eh gradient norm : 0.0001879 Eh/α predicted -0.1841091E-05 ( -64.86%) displ. norm : 0.0645223 α lambda -0.3476007E-05 maximum displ.: 0.0497574 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 150 .............................. ........................................................................ 1 -155.6924490 -0.155692E+03 0.744E-03 0.16 0.0 T 2 -155.6924482 0.817787E-06 0.554E-03 0.16 1.9 T 3 -155.6924396 0.855198E-05 0.923E-03 0.16 1.2 T 4 -155.6924454 -0.577800E-05 0.597E-03 0.17 1.8 T 5 -155.6924491 -0.366764E-05 0.966E-04 0.16 11.0 T 6 -155.6924491 -0.427736E-07 0.191E-04 0.16 55.8 T 7 -155.6924491 -0.732996E-09 0.121E-04 0.16 87.9 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.038 sec * total energy : -153.8242522 Eh change -0.4992074E-05 Eh gradient norm : 0.0001592 Eh/α predicted -0.1744358E-05 ( -65.06%) displ. norm : 0.0634377 α lambda -0.3408795E-05 maximum displ.: 0.0491818 α in ANC's #1, #2, #6, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 150 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0773367 Eh -48.5295 kcal/mol total RMSD : 4.2347656 a0 2.2409 Å total power (kW/mol): -1.3536507 (step) -8.3148 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 24.420 sec optimizer setup ... 0 min, 0.001 sec ( 0.005%) model hessian ... 0 min, 0.741 sec ( 3.036%) ANC generation ... 0 min, 0.046 sec ( 0.188%) coordinate transformation ... 0 min, 0.010 sec ( 0.040%) single point calculation ... 0 min, 23.443 sec ( 95.997%) optimization log ... 0 min, 0.068 sec ( 0.280%) hessian update ... 0 min, 0.010 sec ( 0.040%) rational function ... 0 min, 0.059 sec ( 0.243%) ================ final structure: ================ 88 xtb: 6.5.1 (b24c23e) N -1.26372147202961 1.23658654544816 5.87475321308035 Mo -2.42085647230455 2.85629739209620 5.97499809941412 N -3.89549662101766 2.19414226734598 7.02828933872730 C -3.72419465665230 1.81685176058797 8.40837518807943 C -2.24183918420007 1.52383837574872 8.63657317493548 N -1.42809314427245 2.56107782458904 7.97694839160047 C -0.05789612832373 2.07804708592314 7.75923994238178 C -0.08464738783396 1.00912794331376 6.66419702522704 C -1.38665251505945 3.77448864990904 8.81440299132628 C -1.39915296178746 4.97258462860482 7.87012975270528 N -2.37923210178425 4.64262001920292 6.87145275081082 H 0.83139153751507 1.06712708407367 6.05021313931619 H -0.10893104984965 -0.00304091895372 7.10327216240490 H 0.54741522794571 2.92701292611328 7.43243230481063 H 0.36303652214960 1.67905737471867 8.69120003578283 H -1.66388805617707 5.88782174004615 8.41239281776573 H -0.40487568126948 5.12707759330617 7.41378637396134 H -2.29346648502558 3.81491175791653 9.42136765063854 H -0.51408495316227 3.76693317025783 9.47574090131184 H -4.30278411257866 0.91485378391027 8.65483375538826 H -4.08198829012852 2.62627294639718 9.07264097633165 H -2.03021942624027 0.56469999523685 8.16239805139127 H -1.99819961333660 1.46496639069306 9.70473959013867 C -4.08830757817546 -4.84187285394053 1.48175390101305 C -3.12459374956719 -3.78806091395156 1.94195826326411 O -1.95937085189664 -4.03689595549623 2.19149880608514 C -3.67307465427744 -2.41775412305365 2.12461284085400 C -4.86137237181152 -1.98525550273919 1.52564907692263 C -5.32109774898977 -0.70255550114869 1.76886266436111 C -4.61707537573854 0.13104758528876 2.61026344019358 F -5.13254590133016 1.36028437020634 2.85085713742403 C -3.41315409952963 -0.25752900015180 3.23410410944529 C -2.73948522767550 0.61486633958350 4.16828432592158 O -3.08557835644676 1.80894867838132 4.32893642587417 C -1.53258234183858 0.17533073150198 4.95043234333459 C -2.96725645614459 -1.55514663109641 2.95001205902320 C -7.63480770712566 6.45359089592931 0.32832460393973 C -6.76308596350805 5.62021898335771 1.23104161813065 O -6.48924734023929 4.46569891953018 0.95620698999341 C -6.24838762113603 6.26830391169980 2.46435851832254 C -6.57532185101247 7.58451833055635 2.82415296099904 C -6.05128396820282 8.12712889363599 3.98565231460075 C -5.20865769698196 7.38008656089344 4.77797112096479 F -4.72453641522947 7.96369002248256 5.90638200139710 C -4.84450887168791 6.05538265932065 4.46080351616692 C -3.95533357651812 5.23744399923463 5.24374833138098 O -3.69358747440123 4.05045708123833 4.91018578894073 C -3.22485402940693 5.72455835584569 6.46384119106443 C -5.40507208470296 5.53210141460649 3.28181897571904 C -8.51344710167378 -3.98449684573093 3.02925564981117 C -7.32965154313739 -3.35538662432479 3.71355071042560 O -6.27385235077865 -3.95687317333901 3.83334223870110 C -7.49694003936267 -1.97869087418338 4.22976056097970 C -8.69408103156856 -1.25385495820213 4.11695617804117 C -8.76204526699841 0.03355507585620 4.61421252171195 C -7.65968914301556 0.60852365870722 5.21649840911620 F -7.80671480682621 1.87592439875767 5.68211405374835 C -6.43981585364937 -0.07384210475832 5.35095941414816 C -5.20412379631290 0.46066546604936 5.93354462757479 O -4.16925258346838 -0.20719299383207 5.92992429297461 C -5.19089175997936 1.87424735729479 6.50614570523808 C -6.40801092968508 -1.37623183701733 4.84225469901689 H -3.60247704388789 -5.81413799152192 1.49574917398432 H -4.94618193034802 -4.84221144289349 2.15186120580271 H -4.43069037020608 -4.62520648461072 0.47289159567617 H -5.41895196325803 -2.63103838155563 0.86956063937527 H -6.23219416656732 -0.33740850371505 1.32010444348714 H -0.68170164223986 0.00321664863441 4.26189638923820 H -1.73841772202732 -0.77094844280957 5.47538799165752 H -2.05372255877154 -1.91919886328907 3.39339174406141 H -7.09582537439300 7.34115105348342 0.00584460642850 H -8.53200200373497 6.76221293252978 0.85969134816811 H -7.91578024096249 5.86433701513379 -0.54117139698679 H -7.22948356144100 8.18355008588903 2.21521825184784 H -6.29143882683712 9.13558686210753 4.28533098513310 H -2.64709554907135 6.63410989773380 6.22419958547036 H -3.94255253228412 5.99393215071414 7.25946917978525 H -5.15713593990547 4.51658954425248 3.00420951099677 H -9.35013039623242 -4.04740324601960 3.72118951563556 H -8.24858465095146 -4.98453861297663 2.69474027491691 H -8.81342578355027 -3.38292567584940 2.17470090507119 H -9.56372385759431 -1.68179984661880 3.64892638454314 H -9.66969982879920 0.61258650731048 4.53872331863587 H -5.98292207184178 1.97085966504135 7.26530796456902 H -5.42258711955459 2.56031923733658 5.68090593720889 H -5.48326189825256 -1.93019431661680 4.92576543481289 N -0.94191389492901 3.64730289589579 5.09635821610721 N -0.05637952692115 4.20969117912050 4.69270378006782 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9931 N1-C8=1.4371 N1-C35=1.4328 Mo2-N1=1.9931 Mo2-N3=1.9294 Mo2-N6=2.2540 Mo2-N11=1.9991 Mo2-O34=2.0611 Mo2-O47=2.0444 Mo2-N87=1.8934 N3-Mo2=1.9294 N3-C4=1.4409 N3-C61=1.4328 C4-N3=1.4409 C4-C5=1.5282 C4-H20=1.0996 C4-H21=1.1065 C5-C4=1.5282 C5-N6=1.4742 C5-H22=1.0907 C5-H23=1.0972 N6-Mo2=2.2540 N6-C5=1.4742 N6-C7=1.4691 N6-C9=1.4749 C7-N6=1.4691 C7-C8=1.5305 C7-H14=1.0927 C7-H15=1.0977 C8-N1=1.4371 C8-C7=1.5305 C8-H12=1.1043 C8-H13=1.1036 C9-N6=1.4749 C9-C10=1.5255 C9-H18=1.0919 C9-H19=1.0949 C10-C9=1.5255 C10-N11=1.4376 C10-H16=1.0963 C10-H17=1.1049 N11-Mo2=1.9991 N11-C10=1.4376 N11-C48=1.4324 H12-C8=1.1043 H13-C8=1.1036 H14-C7=1.0927 H15-C7=1.0977 H16-C10=1.0963 H17-C10=1.1049 H18-C9=1.0919 H19-C9=1.0949 H20-C4=1.0996 H21-C4=1.1065 H22-C5=1.0907 H23-C5=1.0972 C24-C25=1.5004 C24-H63=1.0870 C24-H64=1.0886 C24-H65=1.0872 C25-C24=1.5004 C25-O26=1.2173 C25-C27=1.4873 O26-C25=1.2173 C27-C25=1.4873 C27-C28=1.3992 C27-C36=1.3869 C28-C27=1.3992 C28-C29=1.3841 C28-H66=1.0763 C29-C28=1.3841 C29-C30=1.3779 C29-H67=1.0793 C30-C29=1.3779 C30-F31=1.3545 C30-C32=1.4105 F31-C30=1.3545 C32-C30=1.4105 C32-C33=1.4449 C32-C36=1.4012 C33-C32=1.4449 C33-O34=1.2536 C33-C35=1.5038 O34-Mo2=2.0611 O34-C33=1.2536 C35-N1=1.4328 C35-C33=1.5038 C35-H68=1.1080 C35-H69=1.1015 C36-C27=1.3869 C36-C32=1.4012 C36-H70=1.0787 C37-C38=1.5064 C37-H71=1.0873 C37-H72=1.0875 C37-H73=1.0873 C38-C37=1.5064 C38-O39=1.2180 C38-C40=1.4853 O39-C38=1.2180 C40-C38=1.4853 C40-C41=1.4031 C40-C49=1.3862 C41-C40=1.4031 C41-C42=1.3850 C41-H74=1.0759 C42-C41=1.3850 C42-C43=1.3769 C42-H75=1.0791 C43-C42=1.3769 C43-F44=1.3595 C43-C45=1.4100 F44-C43=1.3595 C45-C43=1.4100 C45-C46=1.4397 C45-C49=1.4064 C46-C45=1.4397 C46-O47=1.2604 C46-C48=1.5032 O47-Mo2=2.0444 O47-C46=1.2604 C48-N11=1.4324 C48-C46=1.5032 C48-H76=1.1039 C48-H77=1.1048 C49-C40=1.3862 C49-C45=1.4064 C49-H78=1.0816 C50-C51=1.5051 C50-H79=1.0876 C50-H80=1.0873 C50-H81=1.0873 C51-C50=1.5051 C51-O52=1.2210 C51-C53=1.4798 O52-C51=1.2210 C53-C51=1.4798 C53-C54=1.4040 C53-C62=1.3870 C54-C53=1.4040 C54-C55=1.3818 C54-H82=1.0763 C55-C54=1.3818 C55-C56=1.3815 C55-H83=1.0793 C56-C55=1.3815 C56-F57=1.3582 C56-C58=1.4042 F57-C56=1.3582 C58-C56=1.4042 C58-C59=1.4670 C58-C62=1.3986 C59-C58=1.4670 C59-O60=1.2317 C59-C61=1.5252 O60-C59=1.2317 C61-N3=1.4328 C61-C59=1.5252 C61-H84=1.1014 C61-H85=1.0979 C62-C53=1.3870 C62-C58=1.3986 C62-H86=1.0812 H63-C24=1.0870 H64-C24=1.0886 H65-C24=1.0872 H66-C28=1.0763 H67-C29=1.0793 H68-C35=1.1080 H69-C35=1.1015 H70-C36=1.0787 H71-C37=1.0873 H72-C37=1.0875 H73-C37=1.0873 H74-C41=1.0759 H75-C42=1.0791 H76-C48=1.1039 H77-C48=1.1048 H78-C49=1.0816 H79-C50=1.0876 H80-C50=1.0873 H81-C50=1.0873 H82-C54=1.0763 H83-C55=1.0793 H84-C61=1.1014 H85-C61=1.0979 H86-C62=1.0812 N87-Mo2=1.8934 N87-N88=1.1240 N88-N87=1.1240 C H Rav=1.0915 sigma=0.0097 Rmin=1.0759 Rmax=1.1080 36 C C Rav=1.4399 sigma=0.0547 Rmin=1.3769 Rmax=1.5305 33 N C Rav=1.4480 sigma=0.0177 Rmin=1.4324 Rmax=1.4749 9 N N Rav=1.1240 sigma=0.0000 Rmin=1.1240 Rmax=1.1240 1 O C Rav=1.2337 sigma=0.0173 Rmin=1.2173 Rmax=1.2604 6 F C Rav=1.3574 sigma=0.0021 Rmin=1.3545 Rmax=1.3595 3 Mo N Rav=2.0138 sigma=0.1265 Rmin=1.8934 Rmax=2.2540 5 Mo O Rav=2.0528 sigma=0.0084 Rmin=2.0444 Rmax=2.0611 2 selected bond angles (degree) -------------------- C8-N1-Mo2=125.26 C35-N1-Mo2=121.70 C35-N1-C8=113.02 N3-Mo2-N1=101.09 N6-Mo2-N1= 71.49 N6-Mo2-N3= 78.86 N11-Mo2-N1=137.45 N11-Mo2-N3= 94.46 N11-Mo2-N6= 73.12 O34-Mo2-N1= 74.58 O34-Mo2-N3= 90.87 O34-Mo2-N6=141.70 O34-Mo2-N11=144.97 O47-Mo2-N1=144.09 O47-Mo2-N3= 90.52 O47-Mo2-N6=144.42 O47-Mo2-N11= 74.01 O47-Mo2-O34= 71.34 N87-Mo2-N1= 82.11 N87-Mo2-N3=173.58 N87-Mo2-N6= 97.06 N87-Mo2-N11= 79.54 N87-Mo2-O34= 95.37 N87-Mo2-O47= 90.03 C4-N3-Mo2=121.46 C61-N3-Mo2=124.66 C61-N3-C4=113.46 C5-C4-N3=107.97 H20-C4-N3=111.52 H20-C4-C5=108.64 H21-C4-N3=110.18 H21-C4-C5=111.36 H21-C4-H20=107.18 N6-C5-C4=109.50 H22-C5-C4=106.97 H22-C5-N6=108.49 H23-C5-C4=111.78 H23-C5-N6=110.54 H23-C5-H22=109.45 C5-N6-Mo2=104.27 C7-N6-Mo2=108.80 C7-N6-C5=110.48 C9-N6-Mo2=114.14 C9-N6-C5=109.90 C9-N6-C7=109.17 C8-C7-N6=108.62 H14-C7-N6=107.79 H14-C7-C8=109.78 H15-C7-N6=110.57 H15-C7-C8=111.12 H15-C7-H14=108.90 C7-C8-N1=107.27 H12-C8-N1=111.52 H12-C8-C7=110.28 H13-C8-N1=110.22 H13-C8-C7=110.87 H13-C8-H12=106.72 C10-C9-N6=107.12 H18-C9-N6=108.83 H18-C9-C10=107.95 H19-C9-N6=111.08 H19-C9-C10=112.69 H19-C9-H18=109.05 N11-C10-C9=104.79 H16-C10-C9=110.58 H16-C10-N11=111.75 H17-C10-C9=110.98 H17-C10-N11=111.02 H17-C10-H16=107.75 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=258.35 N3-Mo2-N1-C35= 79.90 N6-Mo2-N1-C8=332.49 N6-Mo2-N1-C35=154.04 N11-Mo2-N1-C8= 7.65 N11-Mo2-N1-C35=189.20 O34-Mo2-N1-C8=170.53 O34-Mo2-N1-C35=352.08 O47-Mo2-N1-C8=151.72 O47-Mo2-N1-C35=333.27 N87-Mo2-N1-C8= 72.70 N87-Mo2-N1-C35=254.25 C4-N3-Mo2-N1= 66.49 C4-N3-Mo2-N6=358.10 C4-N3-Mo2-N11=286.29 C4-N3-Mo2-O34=140.94 C4-N3-Mo2-O47=212.29 C4-N3-Mo2-N87=307.15 C61-N3-Mo2-N1=254.50 C61-N3-Mo2-N6=186.11 C61-N3-Mo2-N11=114.30 C61-N3-Mo2-O34=328.95 C61-N3-Mo2-O47= 40.30 C61-N3-Mo2-N87=135.16 C5-C4-N3-Mo2=338.53 C5-C4-N3-C61=151.35 H20-C4-N3-Mo2=219.24 H20-C4-N3-C61= 32.06 H21-C4-N3-Mo2=100.35 H21-C4-N3-C61=273.17 N6-C5-C4-N3= 43.53 N6-C5-C4-H20=164.63 N6-C5-C4-H21=282.44 H22-C5-C4-N3=286.15 H22-C5-C4-H20= 47.25 H22-C5-C4-H21=165.07 H23-C5-C4-N3=166.36 H23-C5-C4-H20=287.46 H23-C5-C4-H21= 45.28 C5-N6-Mo2-N1=279.43 C5-N6-Mo2-N3= 25.25 C5-N6-Mo2-N11=123.45 C5-N6-Mo2-O34=308.22 C5-N6-Mo2-O47=100.21 C5-N6-Mo2-N87=200.23 C7-N6-Mo2-N1= 37.32 C7-N6-Mo2-N3=143.14 C7-N6-Mo2-N11=241.34 C7-N6-Mo2-O34= 66.12 C7-N6-Mo2-O47=218.10 C7-N6-Mo2-N87=318.12 C9-N6-Mo2-N1=159.51 C9-N6-Mo2-N3=265.33 C9-N6-Mo2-N11= 3.53 C9-N6-Mo2-O34=188.31 C9-N6-Mo2-O47=340.29 C9-N6-Mo2-N87= 80.31 Mo2-N6-C5-C4=316.91 Mo2-N6-C5-H22= 73.33 Mo2-N6-C5-H23=193.34 C7-N6-C5-C4=200.18 C7-N6-C5-H22=316.59 C7-N6-C5-H23= 76.61 C9-N6-C5-C4= 79.65 C9-N6-C5-H22=196.07 C9-N6-C5-H23=316.08 C8-C7-N6-Mo2=316.86 C8-C7-N6-C5= 70.75 C8-C7-N6-C9=191.71 H14-C7-N6-Mo2= 75.75 H14-C7-N6-C5=189.64 H14-C7-N6-C9=310.60 H15-C7-N6-Mo2=194.68 H15-C7-N6-C5=308.57 H15-C7-N6-C9= 69.53 C7-C8-N1-Mo2= 11.23 C7-C8-N1-C35=189.79 H12-C8-N1-Mo2=250.38 H12-C8-N1-C35= 68.94 H13-C8-N1-Mo2=132.03 H13-C8-N1-C35=310.60 N1-C8-C7-N6= 23.37 N1-C8-C7-H14=265.74 N1-C8-C7-H15=145.22 H12-C8-C7-N6=145.00 H12-C8-C7-H14= 27.37 H12-C8-C7-H15=266.85 H13-C8-C7-N6=262.97 H13-C8-C7-H14=145.34 H13-C8-C7-H15= 24.82 C10-C9-N6-Mo2=332.94 C10-C9-N6-C5=216.23 C10-C9-N6-C7= 94.92 H18-C9-N6-Mo2= 89.41 H18-C9-N6-C5=332.71 H18-C9-N6-C7=211.39 H19-C9-N6-Mo2=209.47 H19-C9-N6-C5= 92.77 H19-C9-N6-C7=331.46 N11-C10-C9-N6= 42.84 N11-C10-C9-H18=285.78 N11-C10-C9-H19=165.30 H16-C10-C9-N6=163.40 H16-C10-C9-H18= 46.35 H16-C10-C9-H19=285.87 H17-C10-C9-N6=282.93 H17-C10-C9-H18=165.88 H17-C10-C9-H19= 45.39 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 250 : : # atomic orbitals 249 : : # shells 141 : : # electrons 273 : : 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 -155.6924491 -0.155692E+03 0.562E-05 0.16 0.0 T 2 -155.6924491 0.198384E-09 0.950E-05 0.16 112.2 T 3 -155.6924491 -0.154898E-09 0.323E-05 0.16 330.1 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8319122 -22.6375 ... ... ... ... 131 2.0000 -0.3983576 -10.8399 132 2.0000 -0.3974178 -10.8143 133 2.0000 -0.3881130 -10.5611 134 2.0000 -0.3558320 -9.6827 135 2.0000 -0.3410196 -9.2796 136 2.0000 -0.3366902 -9.1618 137 0.9603 -0.3031352 -8.2487 (HOMO) 138 0.0397 -0.2970812 -8.0840 (LUMO) 139 0.0000 -0.2904844 -7.9045 140 0.0000 -0.2870630 -7.8114 141 -0.2832322 -7.7071 142 -0.2822588 -7.6807 ... ... ... 249 1.5039353 40.9242 ------------------------------------------------------------- HL-Gap 0.0060540 Eh 0.1647 eV Fermi-level -0.3100086 Eh -8.4358 eV SCC (total) 0 d, 0 h, 0 min, 0.087 sec SCC setup ... 0 min, 0.002 sec ( 2.396%) Dispersion ... 0 min, 0.002 sec ( 2.204%) classical contributions ... 0 min, 0.000 sec ( 0.207%) integral evaluation ... 0 min, 0.010 sec ( 11.090%) iterations ... 0 min, 0.034 sec ( 39.040%) molecular gradient ... 0 min, 0.038 sec ( 43.563%) printout ... 0 min, 0.001 sec ( 1.441%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -153.824252238481 Eh :: :: total w/o Gsasa/hb -153.784206383892 Eh :: :: gradient norm 0.000158948147 Eh/a0 :: :: HOMO-LUMO gap 0.164737360214 eV :: ::.................................................:: :: SCC energy -155.692449122091 Eh :: :: -> isotropic ES 0.276711877789 Eh :: :: -> anisotropic ES -0.001870664458 Eh :: :: -> anisotropic XC 0.057048931909 Eh :: :: -> dispersion -0.133414813732 Eh :: :: -> Gsolv -0.070885303413 Eh :: :: -> Gelec -0.030839448824 Eh :: :: -> Gsasa -0.044569734461 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.863963106918 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000184 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00016 estimated CPU time 45.98 min estimated wall time 3.84 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : -15.09 8.35 14.95 19.60 25.50 29.07 eigval : 31.77 36.83 39.17 49.06 54.45 55.64 eigval : 65.98 74.62 80.58 83.08 88.98 96.26 eigval : 99.32 102.99 106.39 112.90 117.10 129.13 eigval : 137.64 148.39 154.19 162.61 169.85 173.40 eigval : 185.45 189.31 191.66 195.11 205.13 207.67 eigval : 219.44 223.06 230.87 235.35 243.96 260.35 eigval : 263.39 279.85 282.36 285.95 288.39 290.83 eigval : 315.60 318.37 324.46 326.37 328.88 329.43 eigval : 338.01 338.83 354.14 369.46 381.06 387.86 eigval : 388.23 394.70 400.15 418.10 427.29 431.99 eigval : 446.00 449.35 453.00 457.43 459.78 460.19 eigval : 463.33 470.32 480.45 484.58 500.96 504.18 eigval : 513.71 523.49 526.37 539.11 543.94 557.98 eigval : 565.49 567.98 576.88 583.67 605.90 606.53 eigval : 612.61 628.64 631.10 642.40 647.83 660.22 eigval : 663.43 668.67 692.52 699.68 714.52 780.70 eigval : 791.21 799.83 801.19 804.56 807.98 808.96 eigval : 866.70 867.39 870.56 871.59 881.72 889.07 eigval : 893.00 894.51 896.17 898.74 903.08 909.41 eigval : 918.45 929.62 957.04 975.09 979.77 980.68 eigval : 983.06 984.65 990.28 994.16 998.09 1009.49 eigval : 1014.80 1032.86 1043.71 1049.81 1055.14 1077.86 eigval : 1088.07 1091.88 1094.65 1100.24 1103.76 1109.81 eigval : 1114.28 1115.14 1123.10 1129.85 1137.84 1139.15 eigval : 1142.82 1158.98 1174.13 1183.70 1185.87 1187.13 eigval : 1190.54 1193.01 1198.78 1208.79 1210.37 1214.86 eigval : 1218.58 1226.14 1229.28 1229.91 1234.39 1236.24 eigval : 1239.59 1248.66 1249.21 1257.44 1266.64 1276.98 eigval : 1297.67 1307.00 1314.55 1325.31 1328.05 1329.39 eigval : 1338.73 1340.81 1341.46 1343.53 1343.61 1349.29 eigval : 1355.56 1356.64 1375.57 1382.77 1388.62 1410.35 eigval : 1426.61 1429.87 1432.52 1438.79 1442.95 1443.52 eigval : 1445.69 1447.10 1447.84 1449.81 1452.64 1453.98 eigval : 1454.24 1462.70 1464.23 1470.25 1475.99 1482.20 eigval : 1497.83 1505.82 1510.25 1520.22 1535.26 1551.39 eigval : 1556.87 1591.67 1649.02 1671.49 1685.26 2157.11 eigval : 2755.74 2768.21 2783.20 2790.02 2795.75 2826.95 eigval : 2834.60 2838.74 2843.41 2876.30 2890.57 2905.44 eigval : 2909.01 2921.24 2934.24 2967.71 2977.57 2996.70 eigval : 3026.65 3027.60 3029.03 3031.39 3031.91 3032.19 eigval : 3050.59 3052.02 3052.98 3079.72 3086.79 3098.08 eigval : 3100.25 3101.03 3106.84 3127.75 3127.87 3131.77 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8319120 -22.6375 ... ... ... ... 125 2.0000 -0.4182820 -11.3820 126 2.0000 -0.4175268 -11.3615 127 2.0000 -0.4142841 -11.2732 128 2.0000 -0.4095875 -11.1454 129 2.0000 -0.4047744 -11.0145 130 2.0000 -0.3993368 -10.8665 131 2.0000 -0.3983574 -10.8399 132 2.0000 -0.3974177 -10.8143 133 2.0000 -0.3881130 -10.5611 134 2.0000 -0.3558320 -9.6827 135 2.0000 -0.3410197 -9.2796 136 2.0000 -0.3366903 -9.1618 137 0.9603 -0.3031351 -8.2487 (HOMO) 138 0.0397 -0.2970814 -8.0840 (LUMO) 139 0.0000 -0.2904842 -7.9045 140 0.0000 -0.2870630 -7.8114 141 -0.2832324 -7.7071 142 -0.2822586 -7.6806 143 -0.2768349 -7.5331 144 -0.2310558 -6.2873 145 -0.2252790 -6.1302 146 -0.2224055 -6.0520 147 -0.2160063 -5.8778 148 -0.2087498 -5.6804 ... ... ... 249 1.5039352 40.9242 ------------------------------------------------------------- HL-Gap 0.0060538 Eh 0.1647 eV Fermi-level -0.3100087 Eh -8.4358 eV # Z covCN q C6AA α(0) 1 7 N 2.690 -0.272 27.019 7.720 2 42 Mo 6.687 0.685 352.634 38.623 3 7 N 2.680 -0.291 27.510 7.790 4 6 C 3.856 0.027 20.091 6.375 5 6 C 3.849 -0.020 20.897 6.502 6 7 N 3.519 -0.082 22.836 7.097 7 6 C 3.813 -0.022 20.960 6.516 8 6 C 3.799 0.011 20.389 6.429 9 6 C 3.793 -0.024 21.012 6.528 10 6 C 3.813 0.007 20.447 6.436 11 7 N 2.695 -0.276 27.120 7.734 12 1 H 0.923 0.049 2.332 2.388 13 1 H 0.923 0.049 2.329 2.387 14 1 H 0.924 0.083 1.951 2.184 15 1 H 0.924 0.080 1.982 2.202 16 1 H 0.924 0.067 2.118 2.276 17 1 H 0.922 0.050 2.322 2.383 18 1 H 0.924 0.089 1.888 2.149 19 1 H 0.924 0.081 1.964 2.192 20 1 H 0.923 0.039 2.466 2.456 21 1 H 0.922 0.037 2.488 2.467 22 1 H 0.924 0.094 1.840 2.122 23 1 H 0.924 0.071 2.072 2.251 24 6 C 3.754 -0.146 23.367 6.893 25 6 C 2.820 0.241 22.971 7.853 26 8 O 0.857 -0.411 21.895 6.274 27 6 C 2.966 -0.013 28.343 8.732 28 6 C 2.922 -0.034 28.856 8.809 29 6 C 2.913 -0.050 29.240 8.867 30 6 C 2.788 0.167 24.397 8.091 31 9 F 0.787 -0.234 11.596 4.022 32 6 C 2.960 -0.023 28.587 8.770 33 6 C 2.988 0.200 23.751 7.994 34 8 O 1.636 -0.305 19.098 5.899 35 6 C 3.825 0.011 20.375 6.423 36 6 C 2.933 -0.026 28.658 8.779 37 6 C 3.753 -0.143 23.315 6.885 38 6 C 2.819 0.237 23.058 7.868 39 8 O 0.857 -0.416 22.001 6.289 40 6 C 2.964 -0.019 28.490 8.755 41 6 C 2.922 -0.041 29.006 8.832 42 6 C 2.912 -0.047 29.156 8.854 43 6 C 2.785 0.155 24.638 8.130 44 9 F 0.786 -0.244 11.703 4.041 45 6 C 2.960 -0.028 28.697 8.787 46 6 C 2.963 0.168 24.376 8.098 47 8 O 1.640 -0.310 19.195 5.914 48 6 C 3.811 0.010 20.404 6.430 49 6 C 2.936 -0.015 28.376 8.736 50 6 C 3.754 -0.144 23.332 6.888 51 6 C 2.820 0.234 23.108 7.876 52 8 O 0.857 -0.425 22.192 6.316 53 6 C 2.965 -0.023 28.579 8.769 54 6 C 2.922 -0.037 28.928 8.820 55 6 C 2.914 -0.046 29.151 8.853 56 6 C 2.785 0.158 24.561 8.118 57 9 F 0.786 -0.247 11.736 4.047 58 6 C 2.960 -0.039 28.963 8.827 59 6 C 2.822 0.208 23.598 7.960 60 8 O 0.858 -0.421 22.109 6.304 61 6 C 3.832 0.021 20.205 6.395 62 6 C 2.940 -0.011 28.292 8.724 63 1 H 0.925 0.070 2.091 2.261 64 1 H 0.925 0.094 1.840 2.121 65 1 H 0.925 0.082 1.963 2.191 66 1 H 0.926 0.069 2.098 2.265 67 1 H 0.926 0.064 2.156 2.296 68 1 H 0.922 0.047 2.357 2.401 69 1 H 0.923 0.070 2.090 2.261 70 1 H 0.926 0.066 2.133 2.284 71 1 H 0.925 0.081 1.972 2.196 72 1 H 0.925 0.081 1.966 2.193 73 1 H 0.925 0.068 2.108 2.270 74 1 H 0.926 0.072 2.066 2.248 75 1 H 0.926 0.072 2.060 2.245 76 1 H 0.923 0.065 2.139 2.287 77 1 H 0.922 0.075 2.036 2.232 78 1 H 0.925 0.072 2.066 2.248 79 1 H 0.925 0.081 1.973 2.196 80 1 H 0.925 0.071 2.073 2.252 81 1 H 0.925 0.081 1.964 2.192 82 1 H 0.926 0.074 2.039 2.233 83 1 H 0.926 0.069 2.094 2.263 84 1 H 0.923 0.033 2.542 2.493 85 1 H 0.924 0.070 2.085 2.258 86 1 H 0.926 0.068 2.111 2.272 87 7 N 1.837 -0.002 22.005 6.952 88 7 N 1.021 -0.132 23.313 6.926 Mol. C6AA /au·bohr⁶ : 100530.871029 Mol. C8AA /au·bohr⁸ : 2715912.642910 Mol. α(0) /au : 496.166518 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 3.281 -- 35 C 1.023 8 C 1.016 2 Mo 0.915 2 42 Mo 6.746 -- 3 N 0.937 1 N 0.915 11 N 0.899 87 N 0.887 47 O 0.635 34 O 0.596 6 N 0.516 88 N 0.315 46 C 0.129 3 7 N 3.281 -- 61 C 1.029 4 C 1.016 2 Mo 0.937 4 6 C 3.990 -- 3 N 1.016 5 C 0.989 20 H 0.961 21 H 0.943 5 6 C 3.962 -- 4 C 0.989 23 H 0.964 6 N 0.961 22 H 0.948 6 7 N 3.538 -- 7 C 0.970 9 C 0.964 5 C 0.961 2 Mo 0.516 7 6 C 3.965 -- 8 C 0.988 6 N 0.970 15 H 0.963 14 H 0.955 8 6 C 3.987 -- 1 N 1.016 7 C 0.988 13 H 0.954 12 H 0.950 9 6 C 3.960 -- 10 C 0.987 6 N 0.964 19 H 0.962 18 H 0.955 10 6 C 3.986 -- 11 N 1.013 9 C 0.987 16 H 0.961 17 H 0.939 11 7 N 3.289 -- 48 C 1.022 10 C 1.013 2 Mo 0.899 12 1 H 0.995 -- 8 C 0.950 13 1 H 0.996 -- 8 C 0.954 14 1 H 0.993 -- 7 C 0.955 15 1 H 0.993 -- 7 C 0.963 16 1 H 0.994 -- 10 C 0.961 17 1 H 0.995 -- 10 C 0.939 18 1 H 0.992 -- 9 C 0.955 19 1 H 0.993 -- 9 C 0.962 20 1 H 0.997 -- 4 C 0.961 21 1 H 0.997 -- 4 C 0.943 22 1 H 0.991 -- 5 C 0.948 23 1 H 0.994 -- 5 C 0.964 24 6 C 3.990 -- 25 C 1.017 63 H 0.982 65 H 0.951 64 H 0.948 25 6 C 3.910 -- 26 O 1.790 27 C 1.022 24 C 1.017 26 8 O 2.020 -- 25 C 1.790 27 6 C 3.982 -- 36 C 1.428 28 C 1.344 25 C 1.022 28 6 C 3.901 -- 29 C 1.431 27 C 1.344 66 H 0.964 29 6 C 3.984 -- 28 C 1.431 30 C 1.424 67 H 0.965 30 6 C 3.820 -- 29 C 1.424 32 C 1.272 31 F 0.949 31 9 F 1.080 -- 30 C 0.949 32 6 C 3.958 -- 36 C 1.336 30 C 1.272 33 C 1.119 33 6 C 3.835 -- 34 O 1.456 32 C 1.119 35 C 0.975 34 8 O 2.303 -- 33 C 1.456 2 Mo 0.596 35 6 C 3.989 -- 1 N 1.023 33 C 0.975 69 H 0.929 68 H 0.929 36 6 C 3.936 -- 27 C 1.428 32 C 1.336 70 H 0.962 37 6 C 3.992 -- 38 C 1.010 73 H 0.983 71 H 0.958 72 H 0.956 38 6 C 3.904 -- 39 O 1.785 40 C 1.031 37 C 1.010 39 8 O 2.016 -- 38 C 1.785 40 6 C 3.978 -- 49 C 1.432 41 C 1.332 38 C 1.031 41 6 C 3.863 -- 42 C 1.427 40 C 1.332 74 H 0.964 42 6 C 3.984 -- 43 C 1.431 41 C 1.427 75 H 0.964 43 6 C 3.779 -- 42 C 1.431 45 C 1.267 44 F 0.940 44 9 F 1.056 -- 43 C 0.940 45 6 C 3.952 -- 49 C 1.322 43 C 1.267 46 C 1.144 46 6 C 3.840 -- 47 O 1.422 45 C 1.144 48 C 0.981 2 Mo 0.129 47 8 O 2.324 -- 46 C 1.422 2 Mo 0.635 48 6 C 3.987 -- 11 N 1.022 46 C 0.981 76 H 0.931 77 H 0.919 49 6 C 3.953 -- 40 C 1.432 45 C 1.322 78 H 0.958 50 6 C 3.992 -- 51 C 1.013 80 H 0.983 81 H 0.957 79 H 0.956 51 6 C 3.896 -- 52 O 1.759 53 C 1.041 50 C 1.013 52 8 O 1.995 -- 51 C 1.759 53 6 C 3.970 -- 62 C 1.418 54 C 1.326 51 C 1.041 54 6 C 3.889 -- 55 C 1.447 53 C 1.326 82 H 0.964 55 6 C 3.986 -- 54 C 1.447 56 C 1.410 83 H 0.964 56 6 C 3.798 -- 55 C 1.410 58 C 1.294 57 F 0.940 57 9 F 1.059 -- 56 C 0.940 58 6 C 3.958 -- 62 C 1.366 56 C 1.294 59 C 1.072 59 6 C 3.843 -- 60 O 1.670 58 C 1.072 61 C 0.959 60 8 O 1.992 -- 59 C 1.670 61 6 C 3.989 -- 3 N 1.029 59 C 0.959 84 H 0.945 85 H 0.916 62 6 C 3.971 -- 53 C 1.418 58 C 1.366 86 H 0.960 63 1 H 0.995 -- 24 C 0.982 64 1 H 0.991 -- 24 C 0.948 65 1 H 0.993 -- 24 C 0.951 66 1 H 0.995 -- 28 C 0.964 67 1 H 0.995 -- 29 C 0.965 68 1 H 0.986 -- 35 C 0.929 69 1 H 0.981 -- 35 C 0.929 70 1 H 0.995 -- 36 C 0.962 71 1 H 0.993 -- 37 C 0.958 72 1 H 0.993 -- 37 C 0.956 73 1 H 0.995 -- 37 C 0.983 74 1 H 0.995 -- 41 C 0.964 75 1 H 0.994 -- 42 C 0.964 76 1 H 0.987 -- 48 C 0.931 77 1 H 0.981 -- 48 C 0.919 78 1 H 0.995 -- 49 C 0.958 79 1 H 0.992 -- 50 C 0.956 80 1 H 0.995 -- 50 C 0.983 81 1 H 0.992 -- 50 C 0.957 82 1 H 0.994 -- 54 C 0.964 83 1 H 0.994 -- 55 C 0.964 84 1 H 0.994 -- 61 C 0.945 85 1 H 0.988 -- 61 C 0.916 86 1 H 0.995 -- 62 C 0.960 87 7 N 3.523 -- 88 N 2.432 2 Mo 0.887 88 7 N 2.951 -- 87 N 2.432 2 Mo 0.315 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 0.323 1.942 3.129 full: -0.400 2.026 3.231 9.748 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -24.671 1.788 -40.376 22.859 49.631 65.047 q+dip: -13.553 -4.947 -49.064 12.191 49.460 62.616 full: -15.000 -3.070 -51.563 7.872 46.783 66.562 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 801.6640062 center of mass at/Å : -4.1806442 1.8700782 4.7379958 moments of inertia/u·Å² : 0.7234806E+04 0.1115116E+05 0.1456939E+05 rotational constants/cm⁻¹ : 0.2330074E-02 0.1511738E-02 0.1157058E-02 * 79 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9931067 2 42 Mo 3 7 N 1.9293616 3 7 N 4 6 C 1.4409475 4 6 C 5 6 C 1.5281719 5 6 C 6 7 N 1.4741620 6 7 N 7 6 C 1.4690663 1 7 N 8 6 C 1.4370717 7 6 C 8 6 C 1.5304977 6 7 N 9 6 C 1.4749284 9 6 C 10 6 C 1.5255303 2 42 Mo 11 7 N 1.9990780 10 6 C 11 7 N 1.4376327 8 6 C 12 1 H 1.1042951 8 6 C 13 1 H 1.1035682 7 6 C 14 1 H 1.0926794 7 6 C 15 1 H 1.0976916 10 6 C 16 1 H 1.0962632 10 6 C 17 1 H 1.1048551 9 6 C 18 1 H 1.0919487 9 6 C 19 1 H 1.0948969 4 6 C 20 1 H 1.0995945 4 6 C 21 1 H 1.1065388 5 6 C 22 1 H 1.0906748 5 6 C 23 1 H 1.0971809 25 6 C 26 8 O 1.2173471 27 6 C 28 6 C 1.3992371 28 6 C 29 6 C 1.3841315 29 6 C 30 6 C 1.3778597 30 6 C 32 6 C 1.4105303 33 6 C 34 8 O 1.2535639 1 7 N 35 6 C 1.4328013 27 6 C 36 6 C 1.3869229 32 6 C 36 6 C 1.4011941 38 6 C 39 8 O 1.2179649 40 6 C 41 6 C 1.4031247 41 6 C 42 6 C 1.3849632 42 6 C 43 6 C 1.3769026 43 6 C 45 6 C 1.4099789 45 6 C 46 6 C 1.4396733 2 42 Mo 47 8 O 2.0444284 (max) 46 6 C 47 8 O 1.2604417 11 7 N 48 6 C 1.4324156 40 6 C 49 6 C 1.3861519 45 6 C 49 6 C 1.4064350 51 6 C 52 8 O 1.2210030 53 6 C 54 6 C 1.4040153 54 6 C 55 6 C 1.3817771 55 6 C 56 6 C 1.3814943 56 6 C 58 6 C 1.4042058 59 6 C 60 8 O 1.2316683 3 7 N 61 6 C 1.4328348 53 6 C 62 6 C 1.3870375 58 6 C 62 6 C 1.3985748 24 6 C 63 1 H 1.0869806 24 6 C 64 1 H 1.0885736 24 6 C 65 1 H 1.0871861 28 6 C 66 1 H 1.0762819 29 6 C 67 1 H 1.0792651 35 6 C 68 1 H 1.1080177 35 6 C 69 1 H 1.1015403 36 6 C 70 1 H 1.0787326 37 6 C 71 1 H 1.0873171 37 6 C 72 1 H 1.0874539 37 6 C 73 1 H 1.0872853 41 6 C 74 1 H 1.0759035 (min) 42 6 C 75 1 H 1.0791058 48 6 C 76 1 H 1.1038647 48 6 C 77 1 H 1.1048428 49 6 C 78 1 H 1.0815747 50 6 C 79 1 H 1.0875518 50 6 C 80 1 H 1.0872610 50 6 C 81 1 H 1.0872622 54 6 C 82 1 H 1.0763213 55 6 C 83 1 H 1.0792650 61 6 C 84 1 H 1.1013508 61 6 C 85 1 H 1.0979063 62 6 C 86 1 H 1.0812074 2 42 Mo 87 7 N 1.8934016 87 7 N 88 7 N 1.1240057 * 7 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 36 1.0914511 1.1080177 1.0759035 6 C 6 C 22 1.4140186 1.5304977 1.3769026 6 C 7 N 9 1.4479845 1.4749284 1.4324156 7 N 7 N 1 1.1240057 1.1240057 1.1240057 6 C 8 O 6 1.2336648 1.2604417 1.2173471 7 N 42 Mo 4 1.9537370 1.9990780 1.8934016 8 O 42 Mo 1 2.0444284 2.0444284 2.0444284 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : -15.09 8.35 14.95 19.60 25.50 29.07 eigval : 31.77 36.83 39.17 49.06 54.45 55.64 eigval : 65.98 74.62 80.58 83.08 88.98 96.26 eigval : 99.32 102.99 106.39 112.90 117.10 129.13 eigval : 137.64 148.39 154.19 162.61 169.85 173.40 eigval : 185.45 189.31 191.66 195.11 205.13 207.67 eigval : 219.44 223.06 230.87 235.35 243.96 260.35 eigval : 263.39 279.85 282.36 285.95 288.39 290.83 eigval : 315.60 318.37 324.46 326.37 328.88 329.43 eigval : 338.01 338.83 354.14 369.46 381.06 387.86 eigval : 388.23 394.70 400.15 418.10 427.29 431.99 eigval : 446.00 449.35 453.00 457.43 459.78 460.19 eigval : 463.33 470.32 480.45 484.58 500.96 504.18 eigval : 513.71 523.49 526.37 539.11 543.94 557.98 eigval : 565.49 567.98 576.88 583.67 605.90 606.53 eigval : 612.61 628.64 631.10 642.40 647.83 660.22 eigval : 663.43 668.67 692.52 699.68 714.52 780.70 eigval : 791.21 799.83 801.19 804.56 807.98 808.96 eigval : 866.70 867.39 870.56 871.59 881.72 889.07 eigval : 893.00 894.51 896.17 898.74 903.08 909.41 eigval : 918.45 929.62 957.04 975.09 979.77 980.68 eigval : 983.06 984.65 990.28 994.16 998.09 1009.49 eigval : 1014.80 1032.86 1043.71 1049.81 1055.14 1077.86 eigval : 1088.07 1091.88 1094.65 1100.24 1103.76 1109.81 eigval : 1114.28 1115.14 1123.10 1129.85 1137.84 1139.15 eigval : 1142.82 1158.98 1174.13 1183.70 1185.87 1187.13 eigval : 1190.54 1193.01 1198.78 1208.79 1210.37 1214.86 eigval : 1218.58 1226.14 1229.28 1229.91 1234.39 1236.24 eigval : 1239.59 1248.66 1249.21 1257.44 1266.64 1276.98 eigval : 1297.67 1307.00 1314.55 1325.31 1328.05 1329.39 eigval : 1338.73 1340.81 1341.46 1343.53 1343.61 1349.29 eigval : 1355.56 1356.64 1375.57 1382.77 1388.62 1410.35 eigval : 1426.61 1429.87 1432.52 1438.79 1442.95 1443.52 eigval : 1445.69 1447.10 1447.84 1449.81 1452.64 1453.98 eigval : 1454.24 1462.70 1464.23 1470.25 1475.99 1482.20 eigval : 1497.83 1505.82 1510.25 1520.22 1535.26 1551.39 eigval : 1556.87 1591.67 1649.02 1671.49 1685.26 2157.11 eigval : 2755.74 2768.21 2783.20 2790.02 2795.75 2826.95 eigval : 2834.60 2838.74 2843.41 2876.30 2890.57 2905.44 eigval : 2909.01 2921.24 2934.24 2967.71 2977.57 2996.70 eigval : 3026.65 3027.60 3029.03 3031.39 3031.91 3032.19 eigval : 3050.59 3052.02 3052.98 3079.72 3086.79 3098.08 eigval : 3100.25 3101.03 3106.84 3127.75 3127.87 3131.77 reduced masses (amu) 1: 24.53 2: 23.14 3: 13.11 4: 23.60 5: 14.44 6: 14.35 7: 13.07 8: 13.27 9: 15.06 10: 12.53 11: 13.84 12: 12.36 13: 12.93 14: 14.16 15: 13.82 16: 16.71 17: 14.73 18: 14.46 19: 14.58 20: 12.86 21: 11.70 22: 12.23 23: 16.47 24: 15.51 25: 14.90 26: 14.59 27: 14.31 28: 15.03 29: 16.42 30: 12.42 31: 16.54 32: 17.67 33: 12.36 34: 13.25 35: 12.96 36: 13.19 37: 3.60 38: 8.44 39: 3.26 40: 25.70 41: 10.56 42: 13.60 43: 12.35 44: 13.97 45: 18.07 46: 23.72 47: 17.15 48: 13.99 49: 15.22 50: 15.50 51: 13.76 52: 13.10 53: 16.87 54: 15.67 55: 13.80 56: 17.44 57: 12.42 58: 14.39 59: 15.65 60: 14.68 61: 22.26 62: 14.46 63: 13.75 64: 12.78 65: 11.64 66: 10.89 67: 11.21 68: 11.69 69: 13.86 70: 14.19 71: 17.11 72: 12.43 73: 18.40 74: 18.46 75: 15.40 76: 12.15 77: 11.72 78: 11.23 79: 13.44 80: 17.57 81: 20.53 82: 15.25 83: 10.44 84: 11.12 85: 16.78 86: 13.13 87: 10.52 88: 12.96 89: 12.96 90: 12.09 91: 12.56 92: 12.20 93: 10.92 94: 10.32 95: 9.78 96: 9.72 97: 10.11 98: 11.61 99: 11.03 100: 11.71 101: 11.13 102: 10.87 103: 10.89 104: 11.01 105: 12.25 106: 12.24 107: 12.17 108: 11.18 109: 12.38 110: 11.64 111: 8.25 112: 3.96 113: 4.11 114: 4.14 115: 4.80 116: 11.20 117: 4.69 118: 5.98 119: 11.09 120: 10.59 121: 3.84 122: 3.39 123: 3.37 124: 3.38 125: 4.07 126: 6.64 127: 6.96 128: 6.67 129: 8.04 130: 8.27 131: 6.57 132: 6.81 133: 6.05 134: 6.29 135: 8.11 136: 8.28 137: 6.90 138: 9.16 139: 9.66 140: 9.71 141: 6.87 142: 6.91 143: 7.09 144: 9.55 145: 9.16 146: 7.46 147: 7.26 148: 9.72 149: 6.86 150: 8.03 151: 6.93 152: 8.15 153: 7.66 154: 6.42 155: 6.18 156: 4.68 157: 3.25 158: 6.68 159: 7.46 160: 6.47 161: 6.35 162: 7.79 163: 7.26 164: 7.78 165: 5.92 166: 8.38 167: 7.65 168: 6.13 169: 5.42 170: 6.51 171: 4.12 172: 4.82 173: 5.04 174: 5.02 175: 6.69 176: 6.89 177: 8.38 178: 7.78 179: 7.90 180: 5.38 181: 7.53 182: 8.92 183: 6.51 184: 4.07 185: 4.70 186: 4.36 187: 10.94 188: 4.11 189: 11.82 190: 4.97 191: 11.73 192: 4.30 193: 3.30 194: 3.35 195: 10.01 196: 10.48 197: 10.83 198: 8.67 199: 3.52 200: 3.00 201: 4.33 202: 2.07 203: 2.68 204: 6.12 205: 7.17 206: 6.59 207: 1.91 208: 2.38 209: 4.22 210: 2.57 211: 3.39 212: 2.56 213: 6.40 214: 9.19 215: 2.23 216: 2.42 217: 2.03 218: 11.58 219: 11.04 220: 11.39 221: 11.82 222: 11.72 223: 11.73 224: 12.79 225: 13.14 226: 13.24 227: 13.28 228: 14.00 229: 1.80 230: 1.77 231: 1.93 232: 1.96 233: 1.75 234: 1.46 235: 1.46 236: 1.56 237: 1.77 238: 1.62 239: 1.65 240: 1.75 241: 1.73 242: 1.67 243: 1.74 244: 1.73 245: 1.75 246: 1.75 247: 1.77 248: 1.92 249: 1.96 250: 1.60 251: 1.44 252: 1.47 253: 1.77 254: 1.77 255: 1.81 256: 1.82 257: 1.81 258: 1.82 259: 1.82 260: 1.83 261: 1.82 262: 1.85 263: 1.85 264: 1.85 IR intensities (km·mol⁻¹) 1: 7.84 2: 26.58 3: 10.54 4: 5.66 5: 34.11 6:133.45 7:248.25 8: 18.18 9: 27.47 10: 3.25 11: 13.07 12: 23.07 13: 0.89 14: 67.71 15: 17.34 16: 2.30 17: 15.89 18: 13.50 19: 2.86 20: 70.27 21: 43.41 22: 2.59 23: 11.86 24: 4.63 25:134.40 26: 16.68 27: 47.45 28: 70.95 29: 53.41 30: 58.08 31: 56.02 32: 10.59 33: 3.81 34: 82.90 35: 63.28 36: 9.15 37: 39.36 38: 36.51 39: 0.93 40: 16.71 41: 22.62 42: 63.60 43:482.29 44: 54.38 45: 16.45 46: 32.14 47: 21.28 48: 3.10 49: 11.51 50: 60.41 51: 5.60 52: 10.43 53: 26.98 54: 69.70 55:108.51 56: 18.00 57: 17.92 58: 2.33 59: 36.38 60:169.25 61:123.11 62: 35.75 63: 24.98 64: 39.89 65: 15.77 66: 11.25 67: 5.50 68: 12.37 69: 63.38 70: 4.92 71: 22.64 72: 74.72 73: 5.58 74: 39.97 75: 52.92 76: 60.68 77: 34.44 78: 2.81 79:117.58 80: 32.07 81: 42.60 82: 50.26 83: 5.70 84: 41.34 85:202.01 86: 40.38 87: 42.04 88: 97.57 89:191.26 90: 10.77 91: 12.95 92: 34.29 93:162.75 94:114.69 95: 36.04 96: 28.83 97: 5.15 98:121.58 99: 4.18 100: 35.47 101: 26.92 102: 3.32 103: 12.44 104: 8.49 105:330.15 106: 32.24 107: 19.89 108:119.07 109:363.34 110:143.54 111: 85.22 112: 22.88 113: 68.98 114: 15.21 115:154.81 116:102.25 117: 7.65 118: 72.45 119: 52.07 120: 84.27 121: 15.79 122: 12.93 123:120.28 124: 15.74 125: 9.29 126: 93.39 127: 31.73 128: 42.91 129:352.29 130:****** 131:567.51 132:308.03 133: 53.37 134:110.86 135: 5.94 136: 98.72 137:116.56 138: 31.66 139: 85.31 140:192.78 141: 8.54 142: 55.46 143: 9.78 144:287.77 145: 14.61 146:168.92 147:111.89 148: 47.71 149:172.68 150:218.68 151: 92.99 152: 80.46 153:617.20 154:283.16 155: 33.01 156: 49.60 157:139.76 158:324.85 159: 74.43 160:258.61 161:****** 162:277.88 163:254.01 164:327.26 165:397.18 166:280.22 167:884.46 168:273.44 169:****** 170: 57.52 171: 64.62 172:183.41 173: 70.93 174:271.63 175: 51.46 176:523.57 177:713.77 178:619.68 179:295.76 180:320.26 181:945.54 182:754.68 183: 84.03 184: 54.36 185: 51.20 186: 1.32 187:353.97 188: 58.54 189: 6.36 190: 28.04 191: 4.00 192:****** 193: 98.39 194: 57.73 195:584.46 196:778.82 197: 8.03 198:****** 199:130.87 200:347.09 201:105.40 202: 48.29 203: 36.69 204: 52.90 205: 38.41 206:432.34 207: 39.05 208: 2.41 209: 67.63 210: 12.61 211:385.43 212: 74.61 213:****** 214:349.64 215: 34.77 216:615.78 217:139.41 218:853.72 219:454.28 220:235.98 221:325.47 222:416.58 223: 53.87 224:421.93 225:****** 226:295.45 227:****** 228:****** 229:202.43 230:360.87 231: 35.95 232:311.34 233:604.70 234: 86.09 235:165.74 236:362.39 237: 53.63 238:****** 239: 7.10 240:527.60 241:****** 242:418.59 243:511.62 244: 6.83 245: 28.86 246: 12.32 247:714.73 248:243.10 249:175.39 250:744.97 251:196.96 252:948.96 253:992.96 254:114.02 255:****** 256: 3.07 257: 5.70 258: 29.52 259: 29.52 260: 60.73 261: 8.31 262: 10.65 263: 71.51 264: 40.61 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 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 inverting freq 1 15.086890665900452 ................................................... : SETUP : :.................................................: : # frequencies 258 : : # imaginary freq. 0 : : linear? false : : only rotor calc. false : : symmetry c1 : : rotational number 1 : : scaling factor 1.0000000 : : rotor cutoff 50.0000000 cm⁻¹ : : imag. cutoff -20.0000000 cm⁻¹ : :.................................................: mode ω/cm⁻¹ T·S(HO)/kcal·mol⁻¹ T·S(FR)/kcal·mol⁻¹ T·S(vib) ------------------------------------------------------------------------ 1 15.09 -2.14491 ( 0.82%) -1.41148 ( 99.18%) -1.41751 2 8.35 -2.49508 ( 0.08%) -1.58658 ( 99.92%) -1.58729 3 14.95 -2.15038 ( 0.79%) -1.41421 ( 99.21%) -1.42005 4 19.60 -1.98985 ( 2.31%) -1.33391 ( 97.69%) -1.34905 5 25.50 -1.83419 ( 6.34%) -1.25601 ( 93.66%) -1.29264 6 29.07 -1.75668 ( 10.25%) -1.21720 ( 89.75%) -1.27251 7 31.77 -1.70419 ( 14.01%) -1.19091 ( 85.99%) -1.26283 8 36.83 -1.61670 ( 22.75%) -1.14707 ( 77.25%) -1.25392 9 39.17 -1.58031 ( 27.37%) -1.12882 ( 72.63%) -1.25239 10 49.06 -1.44755 ( 48.09%) -1.06219 ( 51.91%) -1.24752 11 54.45 -1.38608 ( 58.44%) -1.03130 ( 41.56%) -1.23863 12 55.64 -1.37329 ( 60.53%) -1.02487 ( 39.47%) -1.23578 13 65.98 -1.27309 ( 75.20%) -0.97441 ( 24.80%) -1.19900 14 74.62 -1.20082 ( 83.22%) -0.93793 ( 16.78%) -1.15672 15 80.58 -1.15587 ( 87.09%) -0.91519 ( 12.91%) -1.12479 16 83.08 -1.13794 ( 88.40%) -0.90611 ( 11.60%) -1.11106 17 88.98 -1.09792 ( 90.93%) -0.88581 ( 9.07%) -1.07868 18 96.26 -1.05209 ( 93.21%) -0.86251 ( 6.79%) -1.03922 19 99.32 -1.03386 ( 93.96%) -0.85323 ( 6.04%) -1.02296 20 102.99 -1.01279 ( 94.74%) -0.84248 ( 5.26%) -1.00382 21 106.39 -0.99397 ( 95.35%) -0.83286 ( 4.65%) -0.98647 22 112.90 -0.95955 ( 96.30%) -0.81525 ( 3.70%) -0.95420 23 117.10 -0.93848 ( 96.78%) -0.80444 ( 3.22%) -0.93417 24 129.13 -0.88222 ( 97.80%) -0.77548 ( 2.20%) -0.87987 25 137.64 -0.84570 ( 98.29%) -0.75658 ( 1.71%) -0.84417 26 148.39 -0.80284 ( 98.73%) -0.73429 ( 1.27%) -0.80197 27 154.19 -0.78112 ( 98.91%) -0.72294 ( 1.09%) -0.78049 28 162.61 -0.75112 ( 99.11%) -0.70719 ( 0.89%) -0.75073 29 169.85 -0.72663 ( 99.25%) -0.69427 ( 0.75%) -0.72639 30 173.40 -0.71505 ( 99.31%) -0.68814 ( 0.69%) -0.71486 31 185.45 -0.67763 ( 99.47%) -0.66824 ( 0.53%) -0.67758 32 189.31 -0.66623 ( 99.52%) -0.66214 ( 0.48%) -0.66621 33 191.66 -0.65941 ( 99.54%) -0.65848 ( 0.46%) -0.65941 34 195.11 -0.64959 ( 99.57%) -0.65321 ( 0.43%) -0.64961 35 205.13 -0.62212 ( 99.65%) -0.63837 ( 0.35%) -0.62217 36 207.67 -0.61540 ( 99.67%) -0.63472 ( 0.33%) -0.61546 37 219.44 -0.58549 ( 99.73%) -0.61839 ( 0.27%) -0.58557 38 223.06 -0.57666 ( 99.75%) -0.61355 ( 0.25%) -0.57675 39 230.87 -0.55819 ( 99.78%) -0.60335 ( 0.22%) -0.55829 40 235.35 -0.54793 ( 99.80%) -0.59765 ( 0.20%) -0.54803 41 243.96 -0.52887 ( 99.82%) -0.58701 ( 0.18%) -0.52897 42 260.35 -0.49475 ( 99.86%) -0.56774 ( 0.14%) -0.49485 43 263.39 -0.48872 ( 99.87%) -0.56431 ( 0.13%) -0.48882 44 279.85 -0.45753 ( 99.90%) -0.54635 ( 0.10%) -0.45762 45 282.36 -0.45299 ( 99.90%) -0.54371 ( 0.10%) -0.45308 46 285.95 -0.44657 ( 99.91%) -0.53996 ( 0.09%) -0.44665 47 288.39 -0.44227 ( 99.91%) -0.53745 ( 0.09%) -0.44236 48 290.83 -0.43802 ( 99.91%) -0.53495 ( 0.09%) -0.43811 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.646E+24 30157.121 177.255 190.317 ROT 0.828E+08 888.752 2.981 39.213 INT 0.535E+32 31045.873 180.236 229.530 TR 0.220E+29 1481.254 4.968 45.902 TOT 32527.1274 185.2038 275.4319 1152.4072 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.518353E-01 0.704186E+00 0.130867E+00 0.573319E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -153.250932950980 Eh :: ::.................................................:: :: total energy -153.824252238547 Eh :: :: zero point energy 0.652350613857 Eh :: :: G(RRHO) w/o ZPVE -0.079031326291 Eh :: :: G(RRHO) contrib. 0.573319287566 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: imag cut-off (cm-1) : 5.00 found 1 significant imaginary frequency writing imag mode distorted coords to xtbhess.xyz for further optimization. optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -153.824252238547 Eh | | TOTAL ENTHALPY -153.120066347697 Eh | | TOTAL FREE ENERGY -153.250932950980 Eh | | GRADIENT NORM 0.000159165647 Eh/α | | HOMO-LUMO GAP 0.164731404888 eV | ------------------------------------------------- ######################################################################## [WARNING] Runtime exception occurred -8- hessian_numhess: Hessian element 218 140 is not symmetric: -3.450569E-05 -1.084507E-02 -7- hessian_numhess: Hessian element 218 137 is not symmetric: 8.795675E-05 1.163578E-02 -6- hessian_numhess: Hessian element 140 218 is not symmetric: -1.084507E-02 -3.450569E-05 -5- hessian_numhess: Hessian element 140 59 is not symmetric: -1.101106E-02 -3.743583E-04 -4- hessian_numhess: Hessian element 137 218 is not symmetric: 1.163578E-02 8.795675E-05 -3- hessian_numhess: Hessian element 137 59 is not symmetric: 1.202550E-02 6.444140E-04 -2- hessian_numhess: Hessian element 59 140 is not symmetric: -3.743583E-04 -1.101106E-02 -1- hessian_numhess: Hessian element 59 137 is not symmetric: 6.444140E-04 1.202550E-02 ######################################################################## ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:29:44.841 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 44.356 sec * cpu-time: 0 d, 0 h, 8 min, 43.577 sec * ratio c/w: 11.804 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.300 sec * cpu-time: 0 d, 0 h, 0 min, 3.566 sec * ratio c/w: 11.891 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 24.538 sec * cpu-time: 0 d, 0 h, 4 min, 54.304 sec * ratio c/w: 11.994 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 18.917 sec * cpu-time: 0 d, 0 h, 3 min, 43.166 sec * ratio c/w: 11.797 speedup