----------------------------------------------------------- | ===================== | | 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 12:27:09.746 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 0 --ohess -- orca.xyz hostname : node069 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 261 : : # atomic orbitals 260 : : # shells 148 : : # electrons 286 : : 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 -162.6921251 -0.162692E+03 0.628E+00 1.02 0.0 T 2 -161.5159736 0.117615E+01 0.555E+00 0.04 1.0 T 3 -164.1278090 -0.261184E+01 0.258E+00 1.33 1.0 T 4 -164.2645652 -0.136756E+00 0.367E+00 0.47 1.0 T 5 -164.2749922 -0.104270E-01 0.170E+00 0.25 1.0 T 6 -164.3304814 -0.554892E-01 0.671E-01 0.36 1.0 T 7 -163.5635060 0.766975E+00 0.269E+00 0.01 1.0 T 8 -164.3393165 -0.775811E+00 0.373E-01 0.45 1.0 T 9 -164.3435612 -0.424469E-02 0.312E-01 0.41 1.0 T 10 -164.3429022 0.659000E-03 0.240E-01 0.38 1.0 T 11 -164.3457449 -0.284271E-02 0.165E-01 0.28 1.0 T 12 -164.3486815 -0.293662E-02 0.375E-02 0.18 1.0 T 13 -164.3486291 0.524526E-04 0.297E-02 0.16 1.0 T 14 -164.3486390 -0.990944E-05 0.243E-02 0.18 1.0 T 15 -164.3486898 -0.508216E-04 0.105E-02 0.17 1.0 T 16 -164.3486842 0.557027E-05 0.114E-02 0.17 1.0 T 17 -164.3486714 0.128195E-04 0.152E-02 0.18 1.0 T 18 -164.3486974 -0.260016E-04 0.432E-03 0.17 2.4 T 19 -164.3486997 -0.225369E-05 0.776E-04 0.17 13.4 T 20 -164.3486997 0.124939E-07 0.544E-04 0.17 19.1 T 21 -164.3486995 0.137178E-06 0.114E-03 0.17 9.1 T 22 -164.3486997 -0.162034E-06 0.954E-05 0.17 108.7 T *** convergence criteria satisfied after 22 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7324630 -19.9313 ... ... ... ... 137 2.0000 -0.3889308 -10.5833 138 2.0000 -0.3867538 -10.5241 139 2.0000 -0.3827996 -10.4165 140 2.0000 -0.3674423 -9.9986 141 2.0000 -0.3641662 -9.9095 142 2.0000 -0.3636377 -9.8951 143 1.9131 -0.3255828 -8.8596 (HOMO) 144 0.0540 -0.3192396 -8.6870 (LUMO) 145 0.0317 -0.3187231 -8.6729 146 0.0013 -0.3156736 -8.5899 147 -0.2719664 -7.4006 148 -0.2697831 -7.3412 ... ... ... 260 1.3054222 35.5223 ------------------------------------------------------------- HL-Gap 0.0063432 Eh 0.1726 eV Fermi-level -0.3226459 Eh -8.7796 eV SCC (total) 0 d, 0 h, 0 min, 0.213 sec SCC setup ... 0 min, 0.002 sec ( 0.889%) Dispersion ... 0 min, 0.001 sec ( 0.694%) classical contributions ... 0 min, 0.000 sec ( 0.102%) integral evaluation ... 0 min, 0.009 sec ( 4.388%) iterations ... 0 min, 0.171 sec ( 80.366%) molecular gradient ... 0 min, 0.028 sec ( 13.282%) printout ... 0 min, 0.001 sec ( 0.266%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -162.571444787247 Eh :: :: total w/o Gsasa/hb -162.534923750784 Eh :: :: gradient norm 0.117048774721 Eh/a0 :: :: HOMO-LUMO gap 0.172608342321 eV :: ::.................................................:: :: SCC energy -164.348699683030 Eh :: :: -> isotropic ES 0.387280358840 Eh :: :: -> anisotropic ES 0.009758945592 Eh :: :: -> anisotropic XC 0.048399008172 Eh :: :: -> dispersion -0.142342815388 Eh :: :: -> Gsolv -0.070096046918 Eh :: :: -> Gelec -0.033575010455 Eh :: :: -> Gsasa -0.041044916335 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.768610613976 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 279 : : ANC micro-cycles 20 : : degrees of freedom 273 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0066858096493887E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010138 0.010166 0.010307 0.010360 0.010396 0.010579 0.010754 0.010818 0.010969 0.011047 0.011374 Highest eigenvalues 2.070258 2.081988 2.090394 2.099547 2.114841 2.141536 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -164.3486997 -0.164349E+03 0.881E-05 0.17 0.0 T 2 -164.3486996 0.563468E-07 0.705E-04 0.17 14.7 T 3 -164.3486997 -0.570107E-07 0.378E-05 0.17 274.2 T SCC iter. ... 0 min, 0.025 sec gradient ... 0 min, 0.028 sec * total energy : -162.5714448 Eh change -0.4996821E-09 Eh gradient norm : 0.1170511 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3700965 α lambda -0.2089398E-01 maximum displ.: 0.1023473 α in ANC's #68, #54, #50, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -164.4191266 -0.164419E+03 0.224E-01 0.15 0.0 T 2 -164.4104582 0.866837E-02 0.414E-01 0.36 1.0 T 3 -164.4080871 0.237106E-02 0.366E-01 0.11 1.0 T 4 -164.4155099 -0.742273E-02 0.208E-01 0.30 1.0 T 5 -164.4198468 -0.433689E-02 0.696E-02 0.16 1.0 T 6 -164.4199662 -0.119491E-03 0.404E-02 0.17 1.0 T 7 -164.4200352 -0.689749E-04 0.216E-02 0.17 1.0 T 8 -164.4200746 -0.394128E-04 0.328E-03 0.16 3.2 T 9 -164.4200742 0.474081E-06 0.295E-03 0.16 3.5 T 10 -164.4200748 -0.595638E-06 0.119E-03 0.16 8.7 T 11 -164.4200746 0.125423E-06 0.134E-03 0.16 7.7 T 12 -164.4200748 -0.128504E-06 0.859E-04 0.16 12.1 T 13 -164.4200748 -0.808653E-07 0.197E-04 0.16 52.7 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.028 sec * total energy : -162.5854142 Eh change -0.1396946E-01 Eh gradient norm : 0.0357398 Eh/α predicted -0.1188877E-01 ( -14.89%) displ. norm : 0.4602671 α lambda -0.7789261E-02 maximum displ.: 0.1408877 α in ANC's #30, #56, #16, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -164.4650290 -0.164465E+03 0.169E-01 0.14 0.0 T 2 -164.4602884 0.474063E-02 0.259E-01 0.28 1.0 T 3 -164.3736975 0.865909E-01 0.848E-01 0.06 1.0 T 4 -164.4651762 -0.914787E-01 0.950E-02 0.18 1.0 T 5 -164.4655705 -0.394373E-03 0.717E-02 0.16 1.0 T 6 -164.4651877 0.382882E-03 0.687E-02 0.18 1.0 T 7 -164.4656927 -0.505035E-03 0.319E-02 0.16 1.0 T 8 -164.4657474 -0.547176E-04 0.235E-02 0.16 1.0 T 9 -164.4657970 -0.496350E-04 0.131E-02 0.16 1.0 T 10 -164.4658108 -0.137223E-04 0.792E-03 0.16 1.3 T 11 -164.4658183 -0.757206E-05 0.157E-03 0.15 6.6 T 12 -164.4658186 -0.253697E-06 0.703E-04 0.15 14.7 T 13 -164.4658186 -0.357853E-07 0.265E-04 0.15 39.1 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.028 sec * total energy : -162.5908402 Eh change -0.5425994E-02 Eh gradient norm : 0.0181715 Eh/α predicted -0.4719695E-02 ( -13.02%) displ. norm : 0.5146067 α lambda -0.4042370E-02 maximum displ.: 0.1696192 α in ANC's #17, #16, #30, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -164.4789773 -0.164479E+03 0.215E-01 0.12 0.0 T 2 -164.4687358 0.102415E-01 0.362E-01 0.50 1.0 T 3 -164.4785591 -0.982329E-02 0.287E-01 0.13 1.0 T 4 -164.4786279 -0.688323E-04 0.149E-01 0.21 1.0 T 5 -164.4771294 0.149856E-02 0.175E-01 0.11 1.0 T 6 -164.4808823 -0.375297E-02 0.550E-02 0.16 1.0 T 7 -164.4806074 0.274988E-03 0.594E-02 0.13 1.0 T 8 -164.4809623 -0.354912E-03 0.280E-02 0.14 1.0 T 9 -164.4810631 -0.100792E-03 0.621E-03 0.15 1.7 T 10 -164.4810630 0.455572E-07 0.549E-03 0.15 1.9 T 11 -164.4810665 -0.349690E-05 0.170E-03 0.15 6.1 T 12 -164.4810667 -0.201546E-06 0.877E-04 0.15 11.8 T 13 -164.4810668 -0.806484E-07 0.346E-04 0.15 29.9 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.028 sec * total energy : -162.5940750 Eh change -0.3234789E-02 Eh gradient norm : 0.0186377 Eh/α predicted -0.2556487E-02 ( -20.97%) displ. norm : 0.6783425 α lambda -0.3979597E-02 maximum displ.: 0.2446284 α in ANC's #17, #16, #14, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -164.4819088 -0.164482E+03 0.325E-01 0.13 0.0 T 2 -164.4732553 0.865353E-02 0.480E-01 0.49 1.0 T 3 -164.4749082 -0.165297E-02 0.362E-01 0.11 1.0 T 4 -164.4794222 -0.451398E-02 0.229E-01 0.30 1.0 T 5 -164.4802500 -0.827838E-03 0.185E-01 0.11 1.0 T 6 -164.4831324 -0.288236E-02 0.108E-01 0.20 1.0 T 7 -164.4843230 -0.119058E-02 0.474E-02 0.17 1.0 T 8 -164.4844872 -0.164253E-03 0.214E-02 0.16 1.0 T 9 -164.4845188 -0.315980E-04 0.953E-03 0.15 1.1 T 10 -164.4845284 -0.954490E-05 0.263E-03 0.16 3.9 T 11 -164.4845284 -0.631937E-07 0.162E-03 0.16 6.4 T 12 -164.4845285 -0.411354E-07 0.729E-04 0.16 14.2 T 13 -164.4845285 0.222180E-07 0.711E-04 0.16 14.6 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.028 sec * total energy : -162.5976860 Eh change -0.3610932E-02 Eh gradient norm : 0.0218523 Eh/α predicted -0.2905403E-02 ( -19.54%) displ. norm : 0.8753322 α lambda -0.5468609E-02 maximum displ.: 0.3048872 α in ANC's #17, #16, #14, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -164.4656121 -0.164466E+03 0.614E-01 0.16 0.0 T 2 -164.4526873 0.129248E-01 0.853E-01 0.92 1.0 T 3 -164.4762560 -0.235687E-01 0.470E-01 0.38 1.0 T 4 -164.4781887 -0.193272E-02 0.146E-01 0.29 1.0 T 5 -164.4528701 0.253186E-01 0.430E-01 0.09 1.0 T 6 -164.4781428 -0.252726E-01 0.113E-01 0.27 1.0 T 7 -164.4784906 -0.347800E-03 0.481E-02 0.25 1.0 T 8 -164.4785193 -0.287389E-04 0.282E-02 0.24 1.0 T 9 -164.4785339 -0.145776E-04 0.203E-02 0.24 1.0 T 10 -164.4785547 -0.208532E-04 0.154E-02 0.23 1.0 T 11 -164.4785696 -0.148913E-04 0.883E-03 0.23 1.2 T 12 -164.4785772 -0.759722E-05 0.379E-03 0.22 2.7 T 13 -164.4785789 -0.167659E-05 0.846E-04 0.22 12.3 T 14 -164.4785790 -0.418728E-07 0.470E-04 0.22 22.1 T 15 -164.4785790 -0.318295E-09 0.297E-04 0.22 34.9 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.028 sec * total energy : -162.6043612 Eh change -0.6675279E-02 Eh gradient norm : 0.0447550 Eh/α predicted -0.4829346E-02 ( -27.65%) displ. norm : 0.7487412 α lambda -0.9937425E-02 maximum displ.: 0.2256817 α in ANC's #17, #54, #16, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -164.4495219 -0.164450E+03 0.747E-01 0.28 0.0 T 2 -164.4318718 0.176501E-01 0.976E-01 0.98 1.0 T 3 -164.4747427 -0.428709E-01 0.677E-01 0.67 1.0 T 4 -164.4777037 -0.296104E-02 0.245E-01 0.61 1.0 T 5 -164.4780124 -0.308705E-03 0.172E-01 0.50 1.0 T 6 -164.4782100 -0.197563E-03 0.675E-02 0.52 1.0 T 7 -164.4782398 -0.298050E-04 0.285E-02 0.52 1.0 T 8 -164.4782593 -0.194655E-04 0.174E-02 0.52 1.0 T 9 -164.4782621 -0.288994E-05 0.811E-03 0.53 1.3 T 10 -164.4782644 -0.229392E-05 0.423E-03 0.53 2.5 T 11 -164.4782643 0.109973E-06 0.305E-03 0.52 3.4 T 12 -164.4782646 -0.312973E-06 0.846E-04 0.52 12.3 T 13 -164.4782647 -0.823442E-08 0.923E-04 0.53 11.2 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.029 sec * total energy : -162.6175825 Eh change -0.1322126E-01 Eh gradient norm : 0.0790924 Eh/α predicted -0.7754311E-02 ( -41.35%) displ. norm : 0.6041071 α lambda -0.2006819E-01 maximum displ.: 0.1866566 α in ANC's #54, #55, #17, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -164.4637998 -0.164464E+03 0.702E-01 0.46 0.0 T 2 -164.4278783 0.359215E-01 0.144E+00 0.52 1.0 T 3 -164.4824855 -0.546071E-01 0.488E-01 0.42 1.0 T 4 -164.4886827 -0.619724E-02 0.213E-01 0.34 1.0 T 5 -164.4854948 0.318795E-02 0.263E-01 0.34 1.0 T 6 -164.4887676 -0.327282E-02 0.622E-02 0.31 1.0 T 7 -164.4887802 -0.126323E-04 0.359E-02 0.32 1.0 T 8 -164.4887944 -0.141514E-04 0.120E-02 0.32 1.0 T 9 -164.4887955 -0.109397E-05 0.849E-03 0.33 1.2 T 10 -164.4887961 -0.604237E-06 0.476E-03 0.33 2.2 T 11 -164.4887962 -0.850190E-07 0.273E-03 0.32 3.8 T 12 -164.4887965 -0.287790E-06 0.141E-03 0.32 7.4 T 13 -164.4887965 -0.717137E-09 0.130E-03 0.32 8.0 T 14 -164.4887965 -0.404288E-07 0.346E-04 0.32 30.0 T 15 -164.4887965 -0.214069E-08 0.199E-04 0.32 52.2 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.029 sec * total energy : -162.6316482 Eh change -0.1406573E-01 Eh gradient norm : 0.0825339 Eh/α predicted -0.1369600E-01 ( -2.63%) displ. norm : 0.6736969 α lambda -0.2999074E-01 maximum displ.: 0.1711589 α in ANC's #157, #30, #71, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -164.4933948 -0.164493E+03 0.718E-01 0.70 0.0 T 2 -164.4644458 0.289489E-01 0.169E+00 0.24 1.0 T 3 -164.5058182 -0.413724E-01 0.244E-01 0.35 1.0 T 4 -164.5061548 -0.336535E-03 0.199E-01 0.35 1.0 T 5 -164.5063631 -0.208320E-03 0.116E-01 0.30 1.0 T 6 -164.5065640 -0.200861E-03 0.449E-02 0.29 1.0 T 7 -164.5066300 -0.660531E-04 0.195E-02 0.31 1.0 T 8 -164.5066343 -0.424946E-05 0.839E-03 0.32 1.2 T 9 -164.5066371 -0.287103E-05 0.470E-03 0.32 2.2 T 10 -164.5066371 0.243946E-07 0.359E-03 0.31 2.9 T 11 -164.5066374 -0.288997E-06 0.125E-03 0.31 8.3 T 12 -164.5066374 -0.260855E-07 0.615E-04 0.32 16.9 T 13 -164.5066374 -0.250316E-08 0.701E-04 0.32 14.8 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.029 sec * total energy : -162.6175578 Eh change 0.1409038E-01 Eh gradient norm : 0.1534061 Eh/α predicted -0.2180137E-01 (-254.73%) displ. norm : 0.3540866 α lambda -0.4301859E-01 maximum displ.: 0.1014277 α in ANC's #157, #118, #130, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -164.4992047 -0.164499E+03 0.510E-01 0.14 0.0 T 2 -164.4828306 0.163741E-01 0.117E+00 0.85 1.0 T 3 -164.5104020 -0.275714E-01 0.227E-01 0.70 1.0 T 4 -164.5116504 -0.124842E-02 0.132E-01 0.53 1.0 T 5 -164.5118153 -0.164863E-03 0.907E-02 0.40 1.0 T 6 -164.5118360 -0.206821E-04 0.614E-02 0.33 1.0 T 7 -164.5119307 -0.947180E-04 0.279E-02 0.34 1.0 T 8 -164.5119343 -0.356357E-05 0.164E-02 0.35 1.0 T 9 -164.5119430 -0.875115E-05 0.605E-03 0.38 1.7 T 10 -164.5119432 -0.152739E-06 0.491E-03 0.38 2.1 T 11 -164.5119435 -0.292207E-06 0.302E-03 0.38 3.4 T 12 -164.5119438 -0.384706E-06 0.164E-03 0.37 6.3 T 13 -164.5119439 -0.450756E-07 0.966E-04 0.37 10.7 T 14 -164.5119439 -0.139248E-07 0.474E-04 0.37 21.9 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.028 sec * total energy : -162.6403035 Eh change -0.2274562E-01 Eh gradient norm : 0.0383897 Eh/α predicted -0.2420611E-01 ( 6.42%) displ. norm : 0.4399721 α lambda -0.9098952E-02 maximum displ.: 0.1328213 α in ANC's #46, #44, #16, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -164.5063566 -0.164506E+03 0.506E-01 0.26 0.0 T 2 -164.4983167 0.803989E-02 0.110E+00 0.49 1.0 T 3 -164.5099191 -0.116024E-01 0.188E-01 0.43 1.0 T 4 -164.5101672 -0.248092E-03 0.138E-01 0.39 1.0 T 5 -164.5100791 0.880730E-04 0.905E-02 0.36 1.0 T 6 -164.5102352 -0.156067E-03 0.197E-02 0.38 1.0 T 7 -164.5102399 -0.476679E-05 0.105E-02 0.38 1.0 T 8 -164.5102405 -0.581080E-06 0.490E-03 0.38 2.1 T 9 -164.5102407 -0.139895E-06 0.348E-03 0.38 3.0 T 10 -164.5102410 -0.310016E-06 0.193E-03 0.38 5.4 T 11 -164.5102410 -0.451352E-07 0.496E-04 0.38 20.9 T 12 -164.5102410 -0.548312E-09 0.402E-04 0.38 25.8 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.029 sec * total energy : -162.6408064 Eh change -0.5029503E-03 Eh gradient norm : 0.0435325 Eh/α predicted -0.5430148E-02 ( 979.66%) displ. norm : 0.2725295 α lambda -0.6596078E-02 maximum displ.: 0.0767112 α in ANC's #44, #30, #47, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -164.5144229 -0.164514E+03 0.288E-01 0.46 0.0 T 2 -164.5134005 0.102233E-02 0.537E-01 0.40 1.0 T 3 -164.5151663 -0.176578E-02 0.812E-02 0.42 1.0 T 4 -164.5151225 0.437696E-04 0.113E-01 0.43 1.0 T 5 -164.5152000 -0.774280E-04 0.246E-02 0.43 1.0 T 6 -164.5152322 -0.322679E-04 0.149E-02 0.42 1.0 T 7 -164.5152340 -0.177496E-05 0.560E-03 0.42 1.9 T 8 -164.5152339 0.901506E-07 0.339E-03 0.42 3.1 T 9 -164.5152342 -0.273771E-06 0.180E-03 0.42 5.7 T 10 -164.5152343 -0.690356E-07 0.117E-03 0.42 8.9 T 11 -164.5152343 -0.837022E-08 0.371E-04 0.42 28.0 T 12 -164.5152343 -0.669473E-09 0.248E-04 0.42 41.9 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.029 sec * total energy : -162.6449637 Eh change -0.4157294E-02 Eh gradient norm : 0.0264675 Eh/α predicted -0.3542989E-02 ( -14.78%) displ. norm : 0.2781127 α lambda -0.2383163E-02 maximum displ.: 0.0831555 α in ANC's #30, #15, #7, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -164.5103754 -0.164510E+03 0.155E-01 0.49 0.0 T 2 -164.5102957 0.797339E-04 0.241E-01 0.47 1.0 T 3 -164.5105825 -0.286807E-03 0.474E-02 0.46 1.0 T 4 -164.5105766 0.587226E-05 0.555E-02 0.46 1.0 T 5 -164.5105866 -0.999411E-05 0.221E-02 0.46 1.0 T 6 -164.5105929 -0.630677E-05 0.703E-03 0.46 1.5 T 7 -164.5105936 -0.667451E-06 0.624E-03 0.46 1.7 T 8 -164.5105944 -0.784841E-06 0.169E-03 0.46 6.1 T 9 -164.5105944 -0.101992E-07 0.134E-03 0.46 7.7 T 10 -164.5105944 -0.428447E-07 0.812E-04 0.46 12.8 T 11 -164.5105945 -0.104868E-07 0.363E-04 0.46 28.5 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.029 sec * total energy : -162.6463922 Eh change -0.1428463E-02 Eh gradient norm : 0.0197181 Eh/α predicted -0.1283751E-02 ( -10.13%) displ. norm : 0.4737599 α lambda -0.2723256E-02 maximum displ.: 0.1388435 α in ANC's #15, #9, #17, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -164.5079672 -0.164508E+03 0.169E-01 0.53 0.0 T 2 -164.5043995 0.356776E-02 0.409E-01 0.49 1.0 T 3 -164.5089457 -0.454623E-02 0.706E-02 0.52 1.0 T 4 -164.5089264 0.193128E-04 0.675E-02 0.53 1.0 T 5 -164.5090314 -0.105017E-03 0.361E-02 0.52 1.0 T 6 -164.5090529 -0.215108E-04 0.169E-02 0.52 1.0 T 7 -164.5090584 -0.548501E-05 0.651E-03 0.52 1.6 T 8 -164.5090595 -0.112007E-05 0.269E-03 0.52 3.9 T 9 -164.5090596 -0.124585E-06 0.197E-03 0.52 5.3 T 10 -164.5090596 -0.191552E-07 0.101E-03 0.52 10.3 T 11 -164.5090597 -0.687729E-08 0.539E-04 0.52 19.2 T 12 -164.5090597 -0.527280E-08 0.416E-04 0.52 24.9 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.029 sec * total energy : -162.6475427 Eh change -0.1150513E-02 Eh gradient norm : 0.0335054 Eh/α predicted -0.1667246E-02 ( 44.91%) displ. norm : 0.2944825 α lambda -0.1983282E-02 maximum displ.: 0.1135989 α in ANC's #15, #9, #1, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -164.5087454 -0.164509E+03 0.105E-01 0.52 0.0 T 2 -164.5076463 0.109917E-02 0.259E-01 0.56 1.0 T 3 -164.5090732 -0.142695E-02 0.639E-02 0.55 1.0 T 4 -164.5091617 -0.885149E-04 0.317E-02 0.54 1.0 T 5 -164.5091482 0.135113E-04 0.326E-02 0.54 1.0 T 6 -164.5091625 -0.142592E-04 0.916E-03 0.54 1.1 T 7 -164.5091649 -0.244755E-05 0.411E-03 0.54 2.5 T 8 -164.5091656 -0.702767E-06 0.200E-03 0.54 5.2 T 9 -164.5091656 -0.991213E-08 0.190E-03 0.54 5.5 T 10 -164.5091657 -0.519033E-07 0.799E-04 0.54 13.0 T 11 -164.5091657 -0.795427E-08 0.407E-04 0.54 25.5 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.028 sec * total energy : -162.6488368 Eh change -0.1294149E-02 Eh gradient norm : 0.0222138 Eh/α predicted -0.1077639E-02 ( -16.73%) displ. norm : 0.5129953 α lambda -0.2825580E-02 maximum displ.: 0.1780488 α in ANC's #15, #1, #16, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -164.5048552 -0.164505E+03 0.189E-01 0.57 0.0 T 2 -164.5047611 0.941685E-04 0.290E-01 0.63 1.0 T 3 -164.5052006 -0.439550E-03 0.703E-02 0.62 1.0 T 4 -164.5051708 0.298021E-04 0.585E-02 0.62 1.0 T 5 -164.5052148 -0.440020E-04 0.306E-02 0.62 1.0 T 6 -164.5052229 -0.806580E-05 0.129E-02 0.63 1.0 T 7 -164.5052269 -0.401936E-05 0.723E-03 0.62 1.4 T 8 -164.5052270 -0.716404E-07 0.307E-03 0.62 3.4 T 9 -164.5052272 -0.210923E-06 0.162E-03 0.62 6.4 T 10 -164.5052272 -0.213146E-07 0.106E-03 0.62 9.8 T 11 -164.5052272 -0.673793E-08 0.483E-04 0.62 21.5 T 12 -164.5052272 -0.245709E-08 0.169E-04 0.62 61.2 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.028 sec * total energy : -162.6493246 Eh change -0.4877434E-03 Eh gradient norm : 0.0253844 Eh/α predicted -0.1784590E-02 ( 265.89%) displ. norm : 0.2932408 α lambda -0.2630028E-02 maximum displ.: 0.1133195 α in ANC's #15, #7, #9, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -164.5121993 -0.164512E+03 0.108E-01 0.64 0.0 T 2 -164.5121023 0.970410E-04 0.122E-01 0.62 1.0 T 3 -164.5122970 -0.194741E-03 0.782E-02 0.62 1.0 T 4 -164.5123301 -0.330488E-04 0.566E-02 0.62 1.0 T 5 -164.5123433 -0.132773E-04 0.172E-02 0.62 1.0 T 6 -164.5123469 -0.350754E-05 0.105E-02 0.61 1.0 T 7 -164.5123497 -0.281270E-05 0.574E-03 0.62 1.8 T 8 -164.5123502 -0.543861E-06 0.214E-03 0.62 4.8 T 9 -164.5123503 -0.775561E-07 0.117E-03 0.62 8.8 T 10 -164.5123503 -0.249698E-07 0.940E-04 0.62 11.0 T 11 -164.5123503 -0.432760E-08 0.414E-04 0.62 25.0 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.028 sec * total energy : -162.6509815 Eh change -0.1656905E-02 Eh gradient norm : 0.0180408 Eh/α predicted -0.1428096E-02 ( -13.81%) displ. norm : 0.5586696 α lambda -0.2299462E-02 maximum displ.: 0.2089583 α in ANC's #15, #9, #1, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -164.5073093 -0.164507E+03 0.169E-01 0.63 0.0 T 2 -164.5065842 0.725106E-03 0.269E-01 0.61 1.0 T 3 -164.5078656 -0.128145E-02 0.945E-02 0.63 1.0 T 4 -164.5078603 0.534246E-05 0.781E-02 0.63 1.0 T 5 -164.5079159 -0.556454E-04 0.227E-02 0.62 1.0 T 6 -164.5079098 0.616021E-05 0.202E-02 0.62 1.0 T 7 -164.5079210 -0.112468E-04 0.937E-03 0.62 1.1 T 8 -164.5079237 -0.269408E-05 0.273E-03 0.62 3.8 T 9 -164.5079238 -0.633075E-07 0.244E-03 0.62 4.3 T 10 -164.5079238 -0.186766E-07 0.133E-03 0.62 7.8 T 11 -164.5079238 -0.368987E-07 0.467E-04 0.62 22.2 T 12 -164.5079238 -0.195013E-08 0.259E-04 0.62 40.0 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.029 sec * total energy : -162.6520599 Eh change -0.1078461E-02 Eh gradient norm : 0.0330277 Eh/α predicted -0.1508578E-02 ( 39.88%) displ. norm : 0.5034748 α lambda -0.2200353E-02 maximum displ.: 0.2170193 α in ANC's #15, #1, #9, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -164.5124281 -0.164512E+03 0.103E-01 0.66 0.0 T 2 -164.5125600 -0.131919E-03 0.114E-01 0.65 1.0 T 3 -164.5127255 -0.165553E-03 0.810E-02 0.66 1.0 T 4 -164.5127831 -0.575860E-04 0.393E-02 0.65 1.0 T 5 -164.5127891 -0.600944E-05 0.223E-02 0.65 1.0 T 6 -164.5127948 -0.572214E-05 0.978E-03 0.65 1.1 T 7 -164.5127972 -0.237901E-05 0.536E-03 0.65 1.9 T 8 -164.5127977 -0.480018E-06 0.214E-03 0.65 4.8 T 9 -164.5127977 -0.446562E-07 0.175E-03 0.65 5.9 T 10 -164.5127978 -0.159714E-07 0.997E-04 0.65 10.4 T 11 -164.5127978 -0.657897E-08 0.372E-04 0.65 27.9 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.029 sec * total energy : -162.6539997 Eh change -0.1939709E-02 Eh gradient norm : 0.0237973 Eh/α predicted -0.1379060E-02 ( -28.90%) displ. norm : 0.6889099 α lambda -0.3968247E-02 maximum displ.: 0.2890834 α in ANC's #15, #1, #9, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -164.5229446 -0.164523E+03 0.164E-01 0.60 0.0 T 2 -164.5229039 0.407513E-04 0.227E-01 0.52 1.0 T 3 -164.5235111 -0.607198E-03 0.974E-02 0.52 1.0 T 4 -164.5235732 -0.621228E-04 0.724E-02 0.51 1.0 T 5 -164.5235837 -0.104539E-04 0.266E-02 0.50 1.0 T 6 -164.5235835 0.130270E-06 0.140E-02 0.50 1.0 T 7 -164.5235858 -0.224041E-05 0.116E-02 0.50 1.0 T 8 -164.5235899 -0.411864E-05 0.274E-03 0.50 3.8 T 9 -164.5235899 -0.151086E-07 0.219E-03 0.50 4.7 T 10 -164.5235899 -0.399428E-07 0.118E-03 0.50 8.8 T 11 -164.5235900 -0.205776E-07 0.488E-04 0.50 21.2 T 12 -164.5235900 0.676437E-09 0.429E-04 0.50 24.2 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.028 sec * total energy : -162.6569944 Eh change -0.2994726E-02 Eh gradient norm : 0.0280548 Eh/α predicted -0.2925784E-02 ( -2.30%) displ. norm : 0.7937379 α lambda -0.3624094E-02 maximum displ.: 0.3286489 α in ANC's #15, #1, #9, ... * RMSD in coord.: 0.6843214 α energy gain -0.8554960E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0012422116744886E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010157 0.010219 0.010416 0.010461 0.010686 0.010905 0.011129 0.011180 0.011387 0.011588 0.011791 Highest eigenvalues 2.158596 2.159342 2.162505 2.177870 2.182085 2.231242 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -164.5296884 -0.164530E+03 0.172E-01 0.44 0.0 T 2 -164.5301029 -0.414444E-03 0.170E-01 0.34 1.0 T 3 -164.5302756 -0.172741E-03 0.120E-01 0.34 1.0 T 4 -164.5303555 -0.798660E-04 0.795E-02 0.33 1.0 T 5 -164.5303916 -0.361010E-04 0.374E-02 0.33 1.0 T 6 -164.5303914 0.157716E-06 0.166E-02 0.33 1.0 T 7 -164.5303966 -0.520037E-05 0.114E-02 0.33 1.0 T 8 -164.5303990 -0.233486E-05 0.386E-03 0.33 2.7 T 9 -164.5303990 -0.258792E-07 0.338E-03 0.33 3.1 T 10 -164.5303991 -0.153573E-06 0.156E-03 0.33 6.6 T 11 -164.5303992 -0.265464E-07 0.724E-04 0.33 14.3 T 12 -164.5303992 -0.447619E-08 0.476E-04 0.33 21.8 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.029 sec * total energy : -162.6585218 Eh change -0.1527375E-02 Eh gradient norm : 0.0427808 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.1834201 α lambda -0.3498080E-02 maximum displ.: 0.0581828 α in ANC's #160, #95, #7, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -164.5264966 -0.164526E+03 0.653E-02 0.33 0.0 T 2 -164.5264881 0.852944E-05 0.625E-02 0.31 1.0 T 3 -164.5265293 -0.412659E-04 0.425E-02 0.32 1.0 T 4 -164.5265421 -0.127775E-04 0.433E-02 0.31 1.0 T 5 -164.5265505 -0.842453E-05 0.771E-03 0.31 1.3 T 6 -164.5265522 -0.171839E-05 0.538E-03 0.31 1.9 T 7 -164.5265526 -0.367700E-06 0.307E-03 0.31 3.4 T 8 -164.5265527 -0.431684E-07 0.103E-03 0.31 10.1 T 9 -164.5265527 -0.129934E-07 0.913E-04 0.31 11.4 T 10 -164.5265527 -0.781372E-08 0.405E-04 0.31 25.6 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.029 sec * total energy : -162.6608130 Eh change -0.2291227E-02 Eh gradient norm : 0.0123523 Eh/α predicted -0.1808126E-02 ( -21.08%) displ. norm : 0.2232750 α lambda -0.1057054E-02 maximum displ.: 0.0879317 α in ANC's #13, #7, #4, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -164.5256575 -0.164526E+03 0.401E-02 0.31 0.0 T 2 -164.5256632 -0.570495E-05 0.366E-02 0.30 1.0 T 3 -164.5256728 -0.954115E-05 0.288E-02 0.30 1.0 T 4 -164.5256716 0.121768E-05 0.163E-02 0.30 1.0 T 5 -164.5256763 -0.478686E-05 0.889E-03 0.30 1.2 T 6 -164.5256769 -0.528203E-06 0.216E-03 0.30 4.8 T 7 -164.5256769 -0.755073E-07 0.174E-03 0.30 6.0 T 8 -164.5256770 -0.326205E-07 0.959E-04 0.30 10.8 T 9 -164.5256770 -0.161535E-07 0.446E-04 0.30 23.3 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.029 sec * total energy : -162.6615346 Eh change -0.7215820E-03 Eh gradient norm : 0.0073564 Eh/α predicted -0.5551805E-03 ( -23.06%) displ. norm : 0.2849206 α lambda -0.5796870E-03 maximum displ.: 0.1270247 α in ANC's #13, #7, #4, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -164.5263406 -0.164526E+03 0.466E-02 0.31 0.0 T 2 -164.5263344 0.617781E-05 0.597E-02 0.29 1.0 T 3 -164.5263587 -0.242956E-04 0.239E-02 0.30 1.0 T 4 -164.5263548 0.385209E-05 0.250E-02 0.30 1.0 T 5 -164.5263593 -0.445825E-05 0.640E-03 0.30 1.6 T 6 -164.5263604 -0.108052E-05 0.226E-03 0.30 4.6 T 7 -164.5263604 -0.657124E-07 0.190E-03 0.30 5.5 T 8 -164.5263605 -0.616764E-07 0.724E-04 0.30 14.3 T 9 -164.5263605 -0.121716E-07 0.400E-04 0.30 25.9 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.029 sec * total energy : -162.6619964 Eh change -0.4618697E-03 Eh gradient norm : 0.0109788 Eh/α predicted -0.3133744E-03 ( -32.15%) displ. norm : 0.5011178 α lambda -0.8086230E-03 maximum displ.: 0.2356759 α in ANC's #13, #7, #4, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -164.5275766 -0.164528E+03 0.837E-02 0.30 0.0 T 2 -164.5275435 0.331476E-04 0.118E-01 0.28 1.0 T 3 -164.5276323 -0.887801E-04 0.391E-02 0.28 1.0 T 4 -164.5276236 0.869649E-05 0.468E-02 0.28 1.0 T 5 -164.5276342 -0.106516E-04 0.946E-03 0.28 1.1 T 6 -164.5276369 -0.272640E-05 0.429E-03 0.28 2.4 T 7 -164.5276372 -0.258239E-06 0.344E-03 0.28 3.0 T 8 -164.5276374 -0.220114E-06 0.107E-03 0.28 9.7 T 9 -164.5276374 -0.211465E-07 0.711E-04 0.28 14.6 T 10 -164.5276374 -0.484363E-09 0.434E-04 0.28 23.9 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.029 sec * total energy : -162.6626822 Eh change -0.6857683E-03 Eh gradient norm : 0.0132021 Eh/α predicted -0.5058421E-03 ( -26.24%) displ. norm : 0.6580386 α lambda -0.1034056E-02 maximum displ.: 0.3206413 α in ANC's #13, #7, #4, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -164.5288283 -0.164529E+03 0.120E-01 0.29 0.0 T 2 -164.5287113 0.116993E-03 0.185E-01 0.26 1.0 T 3 -164.5289464 -0.235124E-03 0.525E-02 0.26 1.0 T 4 -164.5289359 0.105680E-04 0.670E-02 0.27 1.0 T 5 -164.5289514 -0.154775E-04 0.119E-02 0.27 1.0 T 6 -164.5289556 -0.422818E-05 0.672E-03 0.26 1.5 T 7 -164.5289563 -0.745569E-06 0.479E-03 0.26 2.2 T 8 -164.5289568 -0.430251E-06 0.143E-03 0.26 7.2 T 9 -164.5289568 -0.299411E-07 0.104E-03 0.26 10.0 T 10 -164.5289568 -0.102312E-08 0.542E-04 0.26 19.1 T 11 -164.5289568 -0.497761E-08 0.255E-04 0.26 40.7 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.029 sec * total energy : -162.6636076 Eh change -0.9253551E-03 Eh gradient norm : 0.0115523 Eh/α predicted -0.7409104E-03 ( -19.93%) displ. norm : 0.7183608 α lambda -0.1207440E-02 maximum displ.: 0.3518412 α in ANC's #13, #7, #4, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -164.5307112 -0.164531E+03 0.147E-01 0.28 0.0 T 2 -164.5304322 0.279002E-03 0.243E-01 0.23 1.0 T 3 -164.5308997 -0.467496E-03 0.622E-02 0.24 1.0 T 4 -164.5308931 0.658156E-05 0.753E-02 0.25 1.0 T 5 -164.5309081 -0.149779E-04 0.135E-02 0.25 1.0 T 6 -164.5309131 -0.502949E-05 0.900E-03 0.24 1.2 T 7 -164.5309147 -0.152431E-05 0.540E-03 0.25 1.9 T 8 -164.5309152 -0.517007E-06 0.176E-03 0.25 5.9 T 9 -164.5309152 -0.430391E-07 0.120E-03 0.25 8.6 T 10 -164.5309152 -0.976030E-09 0.568E-04 0.25 18.2 T 11 -164.5309152 -0.598780E-08 0.265E-04 0.25 39.2 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.028 sec * total energy : -162.6646604 Eh change -0.1052815E-02 Eh gradient norm : 0.0087231 Eh/α predicted -0.9152711E-03 ( -13.06%) displ. norm : 0.7357907 α lambda -0.1121867E-02 maximum displ.: 0.3609785 α in ANC's #13, #7, #4, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -164.5318497 -0.164532E+03 0.168E-01 0.26 0.0 T 2 -164.5312958 0.553890E-03 0.294E-01 0.21 1.0 T 3 -164.5321072 -0.811387E-03 0.698E-02 0.23 1.0 T 4 -164.5321071 0.908645E-07 0.753E-02 0.23 1.0 T 5 -164.5321198 -0.126356E-04 0.154E-02 0.23 1.0 T 6 -164.5321256 -0.588067E-05 0.104E-02 0.23 1.0 T 7 -164.5321274 -0.178096E-05 0.541E-03 0.23 1.9 T 8 -164.5321279 -0.463364E-06 0.216E-03 0.23 4.8 T 9 -164.5321280 -0.713628E-07 0.123E-03 0.23 8.5 T 10 -164.5321280 -0.117021E-08 0.521E-04 0.23 19.9 T 11 -164.5321280 -0.592715E-08 0.257E-04 0.23 40.4 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.030 sec * total energy : -162.6656229 Eh change -0.9625672E-03 Eh gradient norm : 0.0127205 Eh/α predicted -0.8646221E-03 ( -10.18%) displ. norm : 0.6986260 α lambda -0.1028616E-02 maximum displ.: 0.3374639 α in ANC's #13, #7, #4, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -164.5327241 -0.164533E+03 0.171E-01 0.24 0.0 T 2 -164.5319409 0.783199E-03 0.310E-01 0.19 1.0 T 3 -164.5329997 -0.105876E-02 0.717E-02 0.22 1.0 T 4 -164.5330067 -0.695673E-05 0.688E-02 0.22 1.0 T 5 -164.5330187 -0.120209E-04 0.166E-02 0.22 1.0 T 6 -164.5330246 -0.593893E-05 0.100E-02 0.22 1.0 T 7 -164.5330258 -0.113614E-05 0.493E-03 0.22 2.1 T 8 -164.5330261 -0.312130E-06 0.235E-03 0.22 4.4 T 9 -164.5330262 -0.903096E-07 0.123E-03 0.22 8.4 T 10 -164.5330262 -0.778022E-08 0.447E-04 0.22 23.2 T 11 -164.5330262 -0.424686E-08 0.243E-04 0.22 42.7 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.029 sec * total energy : -162.6665021 Eh change -0.8791286E-03 Eh gradient norm : 0.0146949 Eh/α predicted -0.7653416E-03 ( -12.94%) displ. norm : 0.6492147 α lambda -0.9797614E-03 maximum displ.: 0.3004926 α in ANC's #13, #7, #4, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -164.5328548 -0.164533E+03 0.160E-01 0.23 0.0 T 2 -164.5320944 0.760355E-03 0.288E-01 0.18 1.0 T 3 -164.5330770 -0.982574E-03 0.673E-02 0.22 1.0 T 4 -164.5330880 -0.109913E-04 0.620E-02 0.21 1.0 T 5 -164.5330988 -0.108617E-04 0.172E-02 0.21 1.0 T 6 -164.5331067 -0.783436E-05 0.789E-03 0.21 1.3 T 7 -164.5331074 -0.706791E-06 0.419E-03 0.21 2.5 T 8 -164.5331075 -0.159491E-06 0.221E-03 0.21 4.7 T 9 -164.5331077 -0.110584E-06 0.128E-03 0.21 8.1 T 10 -164.5331077 -0.310269E-07 0.470E-04 0.21 22.1 T 11 -164.5331077 -0.370235E-08 0.269E-04 0.21 38.6 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.029 sec * total energy : -162.6672939 Eh change -0.7918665E-03 Eh gradient norm : 0.0116749 Eh/α predicted -0.6963559E-03 ( -12.06%) displ. norm : 0.5404115 α lambda -0.7838370E-03 maximum displ.: 0.2414931 α in ANC's #7, #13, #4, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -164.5339341 -0.164534E+03 0.114E-01 0.23 0.0 T 2 -164.5334626 0.471597E-03 0.190E-01 0.18 1.0 T 3 -164.5340586 -0.596047E-03 0.551E-02 0.22 1.0 T 4 -164.5340734 -0.148290E-04 0.488E-02 0.21 1.0 T 5 -164.5340804 -0.697218E-05 0.144E-02 0.21 1.0 T 6 -164.5340851 -0.469475E-05 0.590E-03 0.21 1.8 T 7 -164.5340854 -0.264963E-06 0.282E-03 0.21 3.7 T 8 -164.5340855 -0.894062E-07 0.155E-03 0.21 6.7 T 9 -164.5340855 -0.433450E-07 0.101E-03 0.21 10.3 T 10 -164.5340855 -0.294427E-07 0.401E-04 0.21 25.8 T 11 -164.5340855 -0.355502E-08 0.232E-04 0.21 44.8 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.029 sec * total energy : -162.6678794 Eh change -0.5854782E-03 Eh gradient norm : 0.0092454 Eh/α predicted -0.5063943E-03 ( -13.51%) displ. norm : 0.5447358 α lambda -0.5922588E-03 maximum displ.: 0.2417196 α in ANC's #7, #4, #2, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -164.5288885 -0.164529E+03 0.107E-01 0.20 0.0 T 2 -164.5287521 0.136402E-03 0.179E-01 0.21 1.0 T 3 -164.5289635 -0.211371E-03 0.405E-02 0.21 1.0 T 4 -164.5289439 0.195873E-04 0.545E-02 0.20 1.0 T 5 -164.5289629 -0.189612E-04 0.125E-02 0.20 1.0 T 6 -164.5289687 -0.581319E-05 0.423E-03 0.20 2.5 T 7 -164.5289691 -0.470169E-06 0.290E-03 0.20 3.6 T 8 -164.5289693 -0.170898E-06 0.158E-03 0.20 6.6 T 9 -164.5289693 -0.151455E-07 0.115E-03 0.20 9.0 T 10 -164.5289694 -0.360345E-07 0.369E-04 0.20 28.1 T 11 -164.5289694 -0.405015E-08 0.208E-04 0.20 49.8 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.028 sec * total energy : -162.6682223 Eh change -0.3428933E-03 Eh gradient norm : 0.0086131 Eh/α predicted -0.3840065E-03 ( 11.99%) displ. norm : 0.3779298 α lambda -0.6376327E-03 maximum displ.: 0.1680692 α in ANC's #4, #2, #7, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -164.5345567 -0.164535E+03 0.677E-02 0.24 0.0 T 2 -164.5345168 0.399502E-04 0.624E-02 0.20 1.0 T 3 -164.5345873 -0.704949E-04 0.430E-02 0.23 1.0 T 4 -164.5345966 -0.938313E-05 0.372E-02 0.22 1.0 T 5 -164.5346127 -0.160787E-04 0.151E-02 0.22 1.0 T 6 -164.5346159 -0.318920E-05 0.366E-03 0.22 2.8 T 7 -164.5346164 -0.535280E-06 0.186E-03 0.22 5.6 T 8 -164.5346165 -0.848211E-07 0.102E-03 0.22 10.1 T 9 -164.5346165 -0.167356E-07 0.721E-04 0.22 14.4 T 10 -164.5346166 -0.221728E-07 0.293E-04 0.22 35.4 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.029 sec * total energy : -162.6685131 Eh change -0.2907931E-03 Eh gradient norm : 0.0093694 Eh/α predicted -0.3643551E-03 ( 25.30%) displ. norm : 0.2691476 α lambda -0.2850344E-03 maximum displ.: 0.1330606 α in ANC's #4, #2, #7, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -164.5329619 -0.164533E+03 0.442E-02 0.22 0.0 T 2 -164.5329447 0.171163E-04 0.702E-02 0.21 1.0 T 3 -164.5329747 -0.299226E-04 0.192E-02 0.22 1.0 T 4 -164.5329712 0.349583E-05 0.256E-02 0.22 1.0 T 5 -164.5329744 -0.325598E-05 0.667E-03 0.22 1.6 T 6 -164.5329755 -0.111178E-05 0.206E-03 0.22 5.0 T 7 -164.5329756 -0.276744E-07 0.169E-03 0.22 6.1 T 8 -164.5329756 -0.296725E-07 0.751E-04 0.22 13.8 T 9 -164.5329756 -0.878285E-08 0.460E-04 0.22 22.5 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.029 sec * total energy : -162.6687460 Eh change -0.2328781E-03 Eh gradient norm : 0.0074433 Eh/α predicted -0.1528423E-03 ( -34.37%) displ. norm : 0.3624506 α lambda -0.4509340E-03 maximum displ.: 0.1944575 α in ANC's #4, #2, #1, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -164.5340654 -0.164534E+03 0.525E-02 0.20 0.0 T 2 -164.5340055 0.598537E-04 0.489E-02 0.24 1.0 T 3 -164.5340693 -0.638422E-04 0.413E-02 0.21 1.0 T 4 -164.5341024 -0.330293E-04 0.310E-02 0.21 1.0 T 5 -164.5341104 -0.797592E-05 0.114E-02 0.21 1.0 T 6 -164.5341127 -0.232408E-05 0.306E-03 0.22 3.4 T 7 -164.5341133 -0.586436E-06 0.103E-03 0.21 10.1 T 8 -164.5341133 -0.142634E-07 0.909E-04 0.21 11.4 T 9 -164.5341133 -0.234293E-07 0.461E-04 0.21 22.5 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.029 sec * total energy : -162.6690557 Eh change -0.3096964E-03 Eh gradient norm : 0.0052370 Eh/α predicted -0.2550919E-03 ( -17.63%) displ. norm : 0.4067217 α lambda -0.2685812E-03 maximum displ.: 0.2224435 α in ANC's #4, #2, #1, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -164.5335832 -0.164534E+03 0.497E-02 0.22 0.0 T 2 -164.5335828 0.378105E-06 0.352E-02 0.21 1.0 T 3 -164.5335770 0.576356E-05 0.388E-02 0.22 1.0 T 4 -164.5335841 -0.707827E-05 0.135E-02 0.22 1.0 T 5 -164.5335882 -0.409665E-05 0.424E-03 0.21 2.4 T 6 -164.5335884 -0.203575E-06 0.115E-03 0.21 9.0 T 7 -164.5335884 0.488544E-08 0.129E-03 0.21 8.0 T 8 -164.5335885 -0.433964E-07 0.425E-04 0.21 24.4 T 9 -164.5335885 0.172918E-09 0.285E-04 0.21 36.4 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.028 sec * total energy : -162.6692682 Eh change -0.2124821E-03 Eh gradient norm : 0.0052620 Eh/α predicted -0.1565065E-03 ( -26.34%) displ. norm : 0.4265461 α lambda -0.2647889E-03 maximum displ.: 0.2399776 α in ANC's #4, #2, #1, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -164.5336826 -0.164534E+03 0.510E-02 0.21 0.0 T 2 -164.5336813 0.129278E-05 0.368E-02 0.22 1.0 T 3 -164.5336748 0.648806E-05 0.418E-02 0.21 1.0 T 4 -164.5336840 -0.920952E-05 0.154E-02 0.21 1.0 T 5 -164.5336867 -0.272072E-05 0.289E-03 0.21 3.6 T 6 -164.5336869 -0.134168E-06 0.166E-03 0.21 6.3 T 7 -164.5336869 -0.651101E-07 0.105E-03 0.21 9.9 T 8 -164.5336869 -0.911285E-08 0.384E-04 0.21 27.0 T 9 -164.5336869 -0.122137E-08 0.259E-04 0.21 40.1 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.029 sec * total energy : -162.6694967 Eh change -0.2285319E-03 Eh gradient norm : 0.0047909 Eh/α predicted -0.1564870E-03 ( -31.53%) displ. norm : 0.5071678 α lambda -0.3341816E-03 maximum displ.: 0.2914200 α in ANC's #4, #2, #1, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -164.5347802 -0.164535E+03 0.600E-02 0.20 0.0 T 2 -164.5347738 0.633239E-05 0.452E-02 0.21 1.0 T 3 -164.5347668 0.700186E-05 0.483E-02 0.20 1.0 T 4 -164.5347826 -0.157164E-04 0.236E-02 0.20 1.0 T 5 -164.5347883 -0.573158E-05 0.539E-03 0.21 1.9 T 6 -164.5347888 -0.521211E-06 0.192E-03 0.21 5.4 T 7 -164.5347889 -0.785229E-07 0.118E-03 0.21 8.8 T 8 -164.5347889 -0.114201E-07 0.510E-04 0.21 20.3 T 9 -164.5347889 -0.192983E-08 0.318E-04 0.21 32.6 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.029 sec * total energy : -162.6697850 Eh change -0.2883363E-03 Eh gradient norm : 0.0042757 Eh/α predicted -0.2100747E-03 ( -27.14%) displ. norm : 0.5837177 α lambda -0.3647218E-03 maximum displ.: 0.3387908 α in ANC's #4, #2, #1, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -164.5350333 -0.164535E+03 0.693E-02 0.19 0.0 T 2 -164.5350058 0.275507E-04 0.500E-02 0.22 1.0 T 3 -164.5349616 0.441146E-04 0.505E-02 0.18 1.0 T 4 -164.5350424 -0.807317E-04 0.215E-02 0.21 1.0 T 5 -164.5350548 -0.124598E-04 0.838E-03 0.20 1.2 T 6 -164.5350569 -0.204783E-05 0.242E-03 0.20 4.3 T 7 -164.5350569 -0.474256E-07 0.109E-03 0.20 9.5 T 8 -164.5350570 -0.164853E-07 0.615E-04 0.20 16.9 T 9 -164.5350570 0.254883E-08 0.553E-04 0.20 18.7 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.030 sec * total energy : -162.6701010 Eh change -0.3160054E-03 Eh gradient norm : 0.0054911 Eh/α predicted -0.2444971E-03 ( -22.63%) displ. norm : 0.6254340 α lambda -0.3680117E-03 maximum displ.: 0.3653377 α in ANC's #4, #2, #1, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -164.5353124 -0.164535E+03 0.753E-02 0.18 0.0 T 2 -164.5352058 0.106600E-03 0.604E-02 0.23 1.0 T 3 -164.5351460 0.597944E-04 0.585E-02 0.17 1.0 T 4 -164.5352778 -0.131764E-03 0.472E-02 0.20 1.0 T 5 -164.5353602 -0.824097E-04 0.120E-02 0.20 1.0 T 6 -164.5353673 -0.710997E-05 0.318E-03 0.19 3.3 T 7 -164.5353677 -0.408023E-06 0.156E-03 0.19 6.7 T 8 -164.5353677 -0.147816E-07 0.117E-03 0.19 8.9 T 9 -164.5353678 -0.341948E-07 0.586E-04 0.19 17.7 T 10 -164.5353678 -0.146717E-07 0.209E-04 0.19 49.6 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.031 sec * total energy : -162.6704218 Eh change -0.3207457E-03 Eh gradient norm : 0.0059702 Eh/α predicted -0.2559839E-03 ( -20.19%) displ. norm : 0.6630701 α lambda -0.3708315E-03 maximum displ.: 0.3892276 α in ANC's #4, #2, #1, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -164.5348133 -0.164535E+03 0.808E-02 0.17 0.0 T 2 -164.5346024 0.210812E-03 0.705E-02 0.23 1.0 T 3 -164.5345879 0.145641E-04 0.668E-02 0.16 1.0 T 4 -164.5348031 -0.215220E-03 0.601E-02 0.19 1.0 T 5 -164.5348846 -0.814684E-04 0.118E-02 0.19 1.0 T 6 -164.5348955 -0.109833E-04 0.403E-03 0.19 2.6 T 7 -164.5348962 -0.697818E-06 0.155E-03 0.19 6.7 T 8 -164.5348962 0.341316E-08 0.135E-03 0.19 7.7 T 9 -164.5348963 -0.757616E-07 0.590E-04 0.19 17.6 T 10 -164.5348963 -0.917254E-08 0.255E-04 0.19 40.7 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.030 sec * total energy : -162.6707434 Eh change -0.3215753E-03 Eh gradient norm : 0.0057871 Eh/α predicted -0.2669376E-03 ( -16.99%) displ. norm : 0.6750922 α lambda -0.3554535E-03 maximum displ.: 0.3976208 α in ANC's #4, #2, #1, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -164.5343581 -0.164534E+03 0.830E-02 0.16 0.0 T 2 -164.5340636 0.294459E-03 0.758E-02 0.23 1.0 T 3 -164.5340306 0.329757E-04 0.732E-02 0.15 1.0 T 4 -164.5343689 -0.338262E-03 0.653E-02 0.19 1.0 T 5 -164.5344374 -0.684615E-04 0.118E-02 0.19 1.0 T 6 -164.5344492 -0.118783E-04 0.485E-03 0.18 2.1 T 7 -164.5344503 -0.109214E-05 0.159E-03 0.18 6.5 T 8 -164.5344503 0.467073E-07 0.133E-03 0.18 7.8 T 9 -164.5344504 -0.773214E-07 0.659E-04 0.18 15.7 T 10 -164.5344504 -0.157847E-07 0.245E-04 0.18 42.3 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.030 sec * total energy : -162.6710438 Eh change -0.3004175E-03 Eh gradient norm : 0.0046699 Eh/α predicted -0.2587291E-03 ( -13.88%) displ. norm : 0.6500696 α lambda -0.3269479E-03 maximum displ.: 0.3806443 α in ANC's #4, #2, #1, ... * RMSD in coord.: 1.0105813 α energy gain -0.1404939E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9811242420079268E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010094 0.010195 0.010258 0.010412 0.010569 0.010838 0.010979 0.011090 0.011246 0.011360 0.011628 Highest eigenvalues 2.120006 2.153009 2.163514 2.167566 2.180139 2.203204 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -164.5342623 -0.164534E+03 0.787E-02 0.17 0.0 T 2 -164.5340579 0.204346E-03 0.669E-02 0.21 1.0 T 3 -164.5335845 0.473416E-03 0.849E-02 0.14 1.0 T 4 -164.5341675 -0.583029E-03 0.630E-02 0.20 1.0 T 5 -164.5342828 -0.115264E-03 0.141E-02 0.19 1.0 T 6 -164.5343036 -0.208044E-04 0.804E-03 0.18 1.3 T 7 -164.5343076 -0.403742E-05 0.456E-03 0.18 2.3 T 8 -164.5343099 -0.223505E-05 0.151E-03 0.18 6.9 T 9 -164.5343100 -0.124128E-06 0.755E-04 0.18 13.7 T 10 -164.5343100 -0.300797E-07 0.320E-04 0.18 32.4 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.030 sec * total energy : -162.6713205 Eh change -0.2767768E-03 Eh gradient norm : 0.0049313 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0780789 α lambda -0.1350814E-03 maximum displ.: 0.0307237 α in ANC's #14, #2, #8, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -164.5353910 -0.164535E+03 0.158E-02 0.18 0.0 T 2 -164.5353456 0.453798E-04 0.237E-02 0.17 1.0 T 3 -164.5353891 -0.435013E-04 0.116E-02 0.18 1.0 T 4 -164.5353959 -0.677258E-05 0.107E-02 0.18 1.0 T 5 -164.5353969 -0.985322E-06 0.212E-03 0.18 4.9 T 6 -164.5353969 -0.389146E-07 0.139E-03 0.18 7.5 T 7 -164.5353970 -0.139271E-06 0.331E-04 0.18 31.3 T 8 -164.5353970 -0.219944E-08 0.214E-04 0.18 48.4 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.030 sec * total energy : -162.6714316 Eh change -0.1110346E-03 Eh gradient norm : 0.0030883 Eh/α predicted -0.6797763E-04 ( -38.78%) displ. norm : 0.2473650 α lambda -0.2842847E-03 maximum displ.: 0.1035827 α in ANC's #2, #14, #8, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -164.5369797 -0.164537E+03 0.419E-02 0.20 0.0 T 2 -164.5367828 0.196919E-03 0.472E-02 0.16 1.0 T 3 -164.5369088 -0.126092E-03 0.375E-02 0.21 1.0 T 4 -164.5369786 -0.697231E-04 0.278E-02 0.20 1.0 T 5 -164.5370073 -0.287668E-04 0.713E-03 0.18 1.5 T 6 -164.5370061 0.123938E-05 0.435E-03 0.19 2.4 T 7 -164.5370080 -0.189631E-05 0.122E-03 0.19 8.5 T 8 -164.5370081 -0.608132E-07 0.773E-04 0.18 13.4 T 9 -164.5370081 -0.206146E-08 0.489E-04 0.18 21.2 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.031 sec * total energy : -162.6716241 Eh change -0.1925547E-03 Eh gradient norm : 0.0037581 Eh/α predicted -0.1508509E-03 ( -21.66%) displ. norm : 0.2340898 α lambda -0.1522011E-03 maximum displ.: 0.1047328 α in ANC's #2, #8, #14, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -164.5370149 -0.164537E+03 0.366E-02 0.19 0.0 T 2 -164.5369908 0.241879E-04 0.294E-02 0.18 1.0 T 3 -164.5369613 0.294079E-04 0.335E-02 0.20 1.0 T 4 -164.5370158 -0.544810E-04 0.239E-02 0.19 1.0 T 5 -164.5370213 -0.545995E-05 0.383E-03 0.19 2.7 T 6 -164.5370213 -0.581535E-07 0.248E-03 0.19 4.2 T 7 -164.5370217 -0.365144E-06 0.819E-04 0.19 12.7 T 8 -164.5370217 -0.312372E-07 0.350E-04 0.19 29.6 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.031 sec * total energy : -162.6717455 Eh change -0.1213473E-03 Eh gradient norm : 0.0042759 Eh/α predicted -0.8027199E-04 ( -33.85%) displ. norm : 0.3513831 α lambda -0.2078870E-03 maximum displ.: 0.1600501 α in ANC's #2, #8, #14, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -164.5361350 -0.164536E+03 0.541E-02 0.19 0.0 T 2 -164.5361336 0.141951E-05 0.422E-02 0.19 1.0 T 3 -164.5361315 0.202064E-05 0.393E-02 0.19 1.0 T 4 -164.5361342 -0.264312E-05 0.229E-02 0.19 1.0 T 5 -164.5361400 -0.579317E-05 0.391E-03 0.19 2.7 T 6 -164.5361403 -0.328175E-06 0.220E-03 0.19 4.7 T 7 -164.5361404 -0.726769E-07 0.166E-03 0.19 6.3 T 8 -164.5361405 -0.119345E-06 0.507E-04 0.19 20.4 T 9 -164.5361405 -0.224816E-08 0.376E-04 0.19 27.6 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.030 sec * total energy : -162.6719096 Eh change -0.1640861E-03 Eh gradient norm : 0.0039061 Eh/α predicted -0.1167859E-03 ( -28.83%) displ. norm : 0.3849202 α lambda -0.2074284E-03 maximum displ.: 0.1804449 α in ANC's #2, #8, #6, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -164.5349718 -0.164535E+03 0.589E-02 0.18 0.0 T 2 -164.5349389 0.329772E-04 0.494E-02 0.20 1.0 T 3 -164.5349172 0.216634E-04 0.424E-02 0.17 1.0 T 4 -164.5349145 0.272158E-05 0.322E-02 0.20 1.0 T 5 -164.5349839 -0.694663E-04 0.677E-03 0.19 1.5 T 6 -164.5349848 -0.841584E-06 0.243E-03 0.19 4.3 T 7 -164.5349852 -0.425996E-06 0.134E-03 0.19 7.8 T 8 -164.5349853 -0.552220E-07 0.101E-03 0.19 10.3 T 9 -164.5349853 -0.263100E-08 0.448E-04 0.19 23.2 T 10 -164.5349853 -0.697810E-08 0.205E-04 0.19 50.6 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.030 sec * total energy : -162.6720735 Eh change -0.1638966E-03 Eh gradient norm : 0.0046621 Eh/α predicted -0.1190817E-03 ( -27.34%) displ. norm : 0.3998930 α lambda -0.2113816E-03 maximum displ.: 0.1925346 α in ANC's #2, #8, #7, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -164.5342376 -0.164534E+03 0.607E-02 0.17 0.0 T 2 -164.5340987 0.138905E-03 0.564E-02 0.22 1.0 T 3 -164.5341150 -0.162950E-04 0.477E-02 0.16 1.0 T 4 -164.5342148 -0.998244E-04 0.481E-02 0.19 1.0 T 5 -164.5342765 -0.616511E-04 0.712E-03 0.19 1.5 T 6 -164.5342796 -0.309573E-05 0.308E-03 0.18 3.4 T 7 -164.5342797 -0.140049E-06 0.125E-03 0.18 8.3 T 8 -164.5342798 -0.349937E-07 0.900E-04 0.18 11.5 T 9 -164.5342798 -0.352014E-08 0.553E-04 0.18 18.8 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.031 sec * total energy : -162.6722436 Eh change -0.1701368E-03 Eh gradient norm : 0.0060231 Eh/α predicted -0.1225924E-03 ( -27.94%) displ. norm : 0.4246056 α lambda -0.2346967E-03 maximum displ.: 0.2100302 α in ANC's #2, #8, #7, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -164.5340690 -0.164534E+03 0.656E-02 0.16 0.0 T 2 -164.5336977 0.371274E-03 0.713E-02 0.24 1.0 T 3 -164.5340628 -0.365075E-03 0.475E-02 0.16 1.0 T 4 -164.5341406 -0.778463E-04 0.501E-02 0.17 1.0 T 5 -164.5341818 -0.411589E-04 0.990E-03 0.18 1.0 T 6 -164.5341825 -0.760661E-06 0.437E-03 0.18 2.4 T 7 -164.5341833 -0.761076E-06 0.128E-03 0.18 8.1 T 8 -164.5341833 0.211054E-07 0.122E-03 0.18 8.5 T 9 -164.5341833 -0.502866E-07 0.562E-04 0.18 18.5 T 10 -164.5341833 -0.817150E-08 0.286E-04 0.18 36.2 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.029 sec * total energy : -162.6724309 Eh change -0.1872548E-03 Eh gradient norm : 0.0063520 Eh/α predicted -0.1385073E-03 ( -26.03%) displ. norm : 0.4322236 α lambda -0.2321592E-03 maximum displ.: 0.2190771 α in ANC's #2, #7, #8, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -164.5341264 -0.164534E+03 0.682E-02 0.15 0.0 T 2 -164.5335176 0.608802E-03 0.845E-02 0.25 1.0 T 3 -164.5342531 -0.735463E-03 0.448E-02 0.17 1.0 T 4 -164.5342512 0.191144E-05 0.487E-02 0.16 1.0 T 5 -164.5343022 -0.510597E-04 0.134E-02 0.17 1.0 T 6 -164.5343080 -0.573071E-05 0.471E-03 0.17 2.2 T 7 -164.5343089 -0.925907E-06 0.148E-03 0.17 7.0 T 8 -164.5343089 0.168274E-07 0.150E-03 0.17 6.9 T 9 -164.5343090 -0.741204E-07 0.535E-04 0.17 19.4 T 10 -164.5343090 -0.318150E-08 0.303E-04 0.17 34.2 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.031 sec * total energy : -162.6726147 Eh change -0.1838069E-03 Eh gradient norm : 0.0050560 Eh/α predicted -0.1377766E-03 ( -25.04%) displ. norm : 0.4373067 α lambda -0.2005679E-03 maximum displ.: 0.2270012 α in ANC's #2, #7, #1, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -164.5339317 -0.164534E+03 0.683E-02 0.15 0.0 T 2 -164.5331863 0.745424E-03 0.913E-02 0.25 1.0 T 3 -164.5340832 -0.896968E-03 0.440E-02 0.16 1.0 T 4 -164.5340721 0.111778E-04 0.477E-02 0.16 1.0 T 5 -164.5341158 -0.437348E-04 0.138E-02 0.16 1.0 T 6 -164.5341244 -0.859026E-05 0.489E-03 0.17 2.1 T 7 -164.5341255 -0.112456E-05 0.149E-03 0.17 7.0 T 8 -164.5341255 0.197401E-07 0.158E-03 0.17 6.6 T 9 -164.5341255 -0.649226E-07 0.517E-04 0.17 20.0 T 10 -164.5341256 -0.542678E-08 0.288E-04 0.17 36.1 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.030 sec * total energy : -162.6727718 Eh change -0.1571655E-03 Eh gradient norm : 0.0037310 Eh/α predicted -0.1194625E-03 ( -23.99%) displ. norm : 0.4153506 α lambda -0.1619558E-03 maximum displ.: 0.2212209 α in ANC's #2, #7, #1, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -164.5344451 -0.164534E+03 0.608E-02 0.15 0.0 T 2 -164.5338182 0.626862E-03 0.818E-02 0.23 1.0 T 3 -164.5344776 -0.659385E-03 0.430E-02 0.15 1.0 T 4 -164.5345393 -0.617581E-04 0.440E-02 0.16 1.0 T 5 -164.5345624 -0.230806E-04 0.883E-03 0.16 1.2 T 6 -164.5345623 0.157783E-06 0.433E-03 0.17 2.4 T 7 -164.5345636 -0.132023E-05 0.121E-03 0.16 8.6 T 8 -164.5345636 0.871722E-09 0.119E-03 0.16 8.7 T 9 -164.5345636 -0.127054E-07 0.468E-04 0.16 22.2 T 10 -164.5345636 -0.113356E-07 0.209E-04 0.16 49.5 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.029 sec * total energy : -162.6729020 Eh change -0.1301327E-03 Eh gradient norm : 0.0038427 Eh/α predicted -0.9494846E-04 ( -27.04%) displ. norm : 0.4384687 α lambda -0.1506375E-03 maximum displ.: 0.2360219 α in ANC's #2, #7, #1, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -164.5343216 -0.164534E+03 0.614E-02 0.15 0.0 T 2 -164.5337770 0.544585E-03 0.769E-02 0.22 1.0 T 3 -164.5342015 -0.424541E-03 0.511E-02 0.14 1.0 T 4 -164.5343933 -0.191800E-03 0.449E-02 0.16 1.0 T 5 -164.5344048 -0.114835E-04 0.893E-03 0.16 1.2 T 6 -164.5344058 -0.957725E-06 0.461E-03 0.16 2.2 T 7 -164.5344078 -0.202810E-05 0.132E-03 0.16 7.8 T 8 -164.5344078 -0.220307E-07 0.919E-04 0.16 11.3 T 9 -164.5344078 0.830690E-08 0.547E-04 0.16 18.9 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.031 sec * total energy : -162.6730264 Eh change -0.1244153E-03 Eh gradient norm : 0.0047139 Eh/α predicted -0.8980264E-04 ( -27.82%) displ. norm : 0.4406426 α lambda -0.1628537E-03 maximum displ.: 0.2401092 α in ANC's #2, #7, #1, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -164.5366517 -0.164537E+03 0.557E-02 0.16 0.0 T 2 -164.5364320 0.219680E-03 0.548E-02 0.19 1.0 T 3 -164.5359976 0.434392E-03 0.747E-02 0.13 1.0 T 4 -164.5366127 -0.615125E-03 0.412E-02 0.18 1.0 T 5 -164.5366730 -0.602271E-04 0.958E-03 0.17 1.1 T 6 -164.5366731 -0.181453E-06 0.653E-03 0.17 1.6 T 7 -164.5366781 -0.491232E-05 0.274E-03 0.16 3.8 T 8 -164.5366788 -0.774693E-06 0.770E-04 0.16 13.5 T 9 -164.5366789 -0.162221E-07 0.478E-04 0.16 21.7 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.031 sec * total energy : -162.6731560 Eh change -0.1295797E-03 Eh gradient norm : 0.0046907 Eh/α predicted -0.9723738E-04 ( -24.96%) displ. norm : 0.5985933 α lambda -0.1888687E-03 maximum displ.: 0.3230878 α in ANC's #2, #7, #1, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -164.5328342 -0.164533E+03 0.817E-02 0.15 0.0 T 2 -164.5321428 0.691475E-03 0.907E-02 0.22 1.0 T 3 -164.5322660 -0.123229E-03 0.800E-02 0.13 1.0 T 4 -164.5328509 -0.584900E-03 0.637E-02 0.17 1.0 T 5 -164.5328978 -0.468991E-04 0.212E-02 0.17 1.0 T 6 -164.5329412 -0.434151E-04 0.936E-03 0.16 1.1 T 7 -164.5329502 -0.903917E-05 0.299E-03 0.16 3.5 T 8 -164.5329508 -0.524249E-06 0.111E-03 0.16 9.3 T 9 -164.5329508 -0.121797E-07 0.860E-04 0.16 12.1 T 10 -164.5329508 -0.733667E-08 0.319E-04 0.16 32.5 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.030 sec * total energy : -162.6732885 Eh change -0.1325161E-03 Eh gradient norm : 0.0055287 Eh/α predicted -0.1282748E-03 ( -3.20%) displ. norm : 0.4521867 α lambda -0.1751059E-03 maximum displ.: 0.2442383 α in ANC's #2, #7, #1, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -164.5353381 -0.164535E+03 0.528E-02 0.16 0.0 T 2 -164.5353107 0.273928E-04 0.375E-02 0.17 1.0 T 3 -164.5346591 0.651668E-03 0.754E-02 0.13 1.0 T 4 -164.5351473 -0.488251E-03 0.490E-02 0.18 1.0 T 5 -164.5353346 -0.187318E-03 0.904E-03 0.17 1.1 T 6 -164.5353422 -0.759729E-05 0.457E-03 0.16 2.3 T 7 -164.5353430 -0.740904E-06 0.231E-03 0.16 4.5 T 8 -164.5353435 -0.514193E-06 0.964E-04 0.16 10.8 T 9 -164.5353435 -0.302493E-07 0.502E-04 0.16 20.7 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.030 sec * total energy : -162.6734257 Eh change -0.1371927E-03 Eh gradient norm : 0.0039215 Eh/α predicted -0.1054554E-03 ( -23.13%) displ. norm : 0.5348199 α lambda -0.1751103E-03 maximum displ.: 0.2911686 α in ANC's #2, #7, #4, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -164.5356485 -0.164536E+03 0.621E-02 0.16 0.0 T 2 -164.5355533 0.951761E-04 0.486E-02 0.18 1.0 T 3 -164.5342321 0.132124E-02 0.103E-01 0.12 1.0 T 4 -164.5354244 -0.119229E-02 0.618E-02 0.19 1.0 T 5 -164.5356291 -0.204699E-03 0.174E-02 0.17 1.0 T 6 -164.5356495 -0.204076E-04 0.974E-03 0.17 1.1 T 7 -164.5356585 -0.900743E-05 0.475E-03 0.16 2.2 T 8 -164.5356607 -0.223257E-05 0.219E-03 0.16 4.7 T 9 -164.5356612 -0.533344E-06 0.558E-04 0.16 18.6 T 10 -164.5356612 0.432651E-07 0.640E-04 0.16 16.2 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.031 sec * total energy : -162.6735682 Eh change -0.1425474E-03 Eh gradient norm : 0.0041564 Eh/α predicted -0.1126003E-03 ( -21.01%) displ. norm : 0.5619361 α lambda -0.2130925E-03 maximum displ.: 0.2962604 α in ANC's #2, #7, #4, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -164.5372786 -0.164537E+03 0.655E-02 0.15 0.0 T 2 -164.5370836 0.194966E-03 0.600E-02 0.19 1.0 T 3 -164.5363104 0.773179E-03 0.879E-02 0.12 1.0 T 4 -164.5369795 -0.669011E-03 0.694E-02 0.19 1.0 T 5 -164.5372423 -0.262855E-03 0.249E-02 0.17 1.0 T 6 -164.5372798 -0.374445E-04 0.136E-02 0.17 1.0 T 7 -164.5373006 -0.208700E-04 0.565E-03 0.16 1.8 T 8 -164.5373042 -0.356184E-05 0.190E-03 0.16 5.5 T 9 -164.5373045 -0.328614E-06 0.581E-04 0.16 17.9 T 10 -164.5373045 0.606772E-08 0.474E-04 0.16 21.9 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.030 sec * total energy : -162.6737277 Eh change -0.1594492E-03 Eh gradient norm : 0.0048976 Eh/α predicted -0.1401909E-03 ( -12.08%) displ. norm : 0.6595951 α lambda -0.2016242E-03 maximum displ.: 0.3540768 α in ANC's #2, #7, #4, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -164.5330677 -0.164533E+03 0.789E-02 0.15 0.0 T 2 -164.5325268 0.540902E-03 0.834E-02 0.21 1.0 T 3 -164.5318820 0.644791E-03 0.986E-02 0.12 1.0 T 4 -164.5327515 -0.869498E-03 0.832E-02 0.19 1.0 T 5 -164.5330145 -0.262979E-03 0.322E-02 0.18 1.0 T 6 -164.5330900 -0.754981E-04 0.199E-02 0.17 1.0 T 7 -164.5331343 -0.443131E-04 0.844E-03 0.16 1.2 T 8 -164.5331425 -0.822660E-05 0.286E-03 0.16 3.6 T 9 -164.5331433 -0.786680E-06 0.103E-03 0.16 10.1 T 10 -164.5331433 -0.145371E-07 0.566E-04 0.16 18.3 T 11 -164.5331433 -0.125361E-07 0.469E-04 0.16 22.1 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.030 sec * total energy : -162.6738837 Eh change -0.1560255E-03 Eh gradient norm : 0.0051361 Eh/α predicted -0.1446751E-03 ( -7.27%) displ. norm : 0.4728081 α lambda -0.2058416E-03 maximum displ.: 0.2231233 α in ANC's #2, #4, #1, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -164.5358178 -0.164536E+03 0.553E-02 0.16 0.0 T 2 -164.5355476 0.270280E-03 0.797E-02 0.14 1.0 T 3 -164.5356707 -0.123163E-03 0.427E-02 0.18 1.0 T 4 -164.5354626 0.208178E-03 0.597E-02 0.13 1.0 T 5 -164.5357882 -0.325625E-03 0.222E-02 0.17 1.0 T 6 -164.5358399 -0.517639E-04 0.604E-03 0.16 1.7 T 7 -164.5358423 -0.231314E-05 0.260E-03 0.16 4.0 T 8 -164.5358427 -0.441043E-06 0.143E-03 0.16 7.3 T 9 -164.5358428 -0.114850E-06 0.590E-04 0.16 17.6 T 10 -164.5358428 -0.569571E-09 0.432E-04 0.16 24.0 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.030 sec * total energy : -162.6739923 Eh change -0.1086584E-03 Eh gradient norm : 0.0075073 Eh/α predicted -0.1259308E-03 ( 15.90%) displ. norm : 0.5733584 α lambda -0.1956052E-03 maximum displ.: 0.3046933 α in ANC's #2, #4, #7, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -164.5304659 -0.164530E+03 0.752E-02 0.14 0.0 T 2 -164.5293740 0.109188E-02 0.103E-01 0.23 1.0 T 3 -164.5304163 -0.104226E-02 0.560E-02 0.14 1.0 T 4 -164.5305753 -0.159048E-03 0.614E-02 0.16 1.0 T 5 -164.5306398 -0.644897E-04 0.159E-02 0.16 1.0 T 6 -164.5306542 -0.144440E-04 0.637E-03 0.16 1.6 T 7 -164.5306569 -0.265803E-05 0.133E-03 0.15 7.8 T 8 -164.5306569 0.176586E-07 0.120E-03 0.15 8.6 T 9 -164.5306569 -0.501053E-07 0.635E-04 0.15 16.3 T 10 -164.5306569 -0.445948E-08 0.401E-04 0.15 25.9 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.030 sec * total energy : -162.6741174 Eh change -0.1250560E-03 Eh gradient norm : 0.0057444 Eh/α predicted -0.1299544E-03 ( 3.92%) displ. norm : 0.3099390 α lambda -0.1147750E-03 maximum displ.: 0.1545019 α in ANC's #2, #4, #1, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -164.5312903 -0.164531E+03 0.351E-02 0.15 0.0 T 2 -164.5312609 0.294376E-04 0.340E-02 0.16 1.0 T 3 -164.5311772 0.836643E-04 0.350E-02 0.14 1.0 T 4 -164.5311057 0.715425E-04 0.428E-02 0.17 1.0 T 5 -164.5312925 -0.186830E-03 0.682E-03 0.16 1.5 T 6 -164.5312947 -0.222323E-05 0.356E-03 0.15 2.9 T 7 -164.5312948 -0.310628E-07 0.155E-03 0.15 6.7 T 8 -164.5312950 -0.262572E-06 0.699E-04 0.15 14.8 T 9 -164.5312950 0.173189E-07 0.478E-04 0.15 21.7 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.030 sec * total energy : -162.6742109 Eh change -0.9345872E-04 Eh gradient norm : 0.0049734 Eh/α predicted -0.6290464E-04 ( -32.69%) displ. norm : 0.4673290 α lambda -0.1776046E-03 maximum displ.: 0.2273860 α in ANC's #2, #4, #1, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -164.5343100 -0.164534E+03 0.528E-02 0.15 0.0 T 2 -164.5343067 0.328359E-05 0.495E-02 0.15 1.0 T 3 -164.5343130 -0.626586E-05 0.351E-02 0.15 1.0 T 4 -164.5343069 0.606837E-05 0.140E-02 0.16 1.0 T 5 -164.5342929 0.140385E-04 0.131E-02 0.15 1.0 T 6 -164.5343146 -0.217491E-04 0.541E-03 0.15 1.9 T 7 -164.5343170 -0.237072E-05 0.122E-03 0.15 8.5 T 8 -164.5343170 0.902162E-09 0.918E-04 0.15 11.3 T 9 -164.5343170 -0.286204E-08 0.531E-04 0.15 19.5 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.030 sec * total energy : -162.6743357 Eh change -0.1248809E-03 Eh gradient norm : 0.0042765 Eh/α predicted -0.1082006E-03 ( -13.36%) displ. norm : 0.5810063 α lambda -0.1325237E-03 maximum displ.: 0.3003152 α in ANC's #2, #4, #1, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -164.5325343 -0.164533E+03 0.652E-02 0.15 0.0 T 2 -164.5322713 0.263030E-03 0.655E-02 0.18 1.0 T 3 -164.5312519 0.101945E-02 0.998E-02 0.12 1.0 T 4 -164.5322782 -0.102636E-02 0.686E-02 0.17 1.0 T 5 -164.5325167 -0.238477E-03 0.197E-02 0.16 1.0 T 6 -164.5325414 -0.247382E-04 0.121E-02 0.16 1.0 T 7 -164.5325548 -0.133975E-04 0.642E-03 0.15 1.6 T 8 -164.5325601 -0.524227E-05 0.163E-03 0.15 6.4 T 9 -164.5325603 -0.184941E-06 0.826E-04 0.15 12.6 T 10 -164.5325602 0.109126E-07 0.632E-04 0.15 16.4 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.030 sec * total energy : -162.6744303 Eh change -0.9452895E-04 Eh gradient norm : 0.0047673 Eh/α predicted -0.8863172E-04 ( -6.24%) displ. norm : 0.5184436 α lambda -0.1233495E-03 maximum displ.: 0.2585814 α in ANC's #2, #4, #1, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -164.5334570 -0.164533E+03 0.585E-02 0.14 0.0 T 2 -164.5331556 0.301373E-03 0.643E-02 0.18 1.0 T 3 -164.5324282 0.727348E-03 0.895E-02 0.12 1.0 T 4 -164.5333099 -0.881669E-03 0.567E-02 0.17 1.0 T 5 -164.5334489 -0.138984E-03 0.180E-02 0.16 1.0 T 6 -164.5334688 -0.199485E-04 0.106E-02 0.15 1.0 T 7 -164.5334808 -0.119367E-04 0.478E-03 0.15 2.2 T 8 -164.5334837 -0.292646E-05 0.119E-03 0.15 8.7 T 9 -164.5334837 -0.279476E-07 0.720E-04 0.15 14.4 T 10 -164.5334837 0.816161E-08 0.639E-04 0.15 16.2 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.030 sec * total energy : -162.6745308 Eh change -0.1005092E-03 Eh gradient norm : 0.0038982 Eh/α predicted -0.7825609E-04 ( -22.14%) displ. norm : 0.5638554 α lambda -0.1396009E-03 maximum displ.: 0.2796825 α in ANC's #2, #4, #1, ... * RMSD in coord.: 0.9919580 α energy gain -0.3487011E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0007079870420378E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010088 0.010207 0.010252 0.010402 0.010516 0.010651 0.010922 0.011085 0.011223 0.011442 0.011655 Highest eigenvalues 2.112770 2.151271 2.166264 2.171259 2.177606 2.203794 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -164.5352477 -0.164535E+03 0.628E-02 0.14 0.0 T 2 -164.5348224 0.425300E-03 0.720E-02 0.18 1.0 T 3 -164.5338999 0.922492E-03 0.102E-01 0.11 1.0 T 4 -164.5351241 -0.122422E-02 0.575E-02 0.16 1.0 T 5 -164.5352431 -0.119026E-03 0.188E-02 0.15 1.0 T 6 -164.5352682 -0.250737E-04 0.111E-02 0.15 1.0 T 7 -164.5352808 -0.125622E-04 0.486E-03 0.15 2.1 T 8 -164.5352838 -0.306167E-05 0.114E-03 0.15 9.1 T 9 -164.5352838 0.295064E-07 0.843E-04 0.15 12.3 T 10 -164.5352838 -0.332139E-07 0.590E-04 0.15 17.6 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.031 sec * total energy : -162.6746326 Eh change -0.1018139E-03 Eh gradient norm : 0.0036147 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0391694 α lambda -0.4501707E-04 maximum displ.: 0.0142694 α in ANC's #4, #9, #6, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -164.5356103 -0.164536E+03 0.929E-03 0.15 0.0 T 2 -164.5355975 0.127796E-04 0.129E-02 0.14 1.0 T 3 -164.5355938 0.369098E-05 0.119E-02 0.15 1.0 T 4 -164.5356088 -0.150214E-04 0.695E-03 0.14 1.5 T 5 -164.5356111 -0.231210E-05 0.191E-03 0.15 5.4 T 6 -164.5356111 -0.484869E-08 0.135E-03 0.15 7.7 T 7 -164.5356112 -0.793157E-07 0.244E-04 0.15 42.5 T 8 -164.5356112 -0.495078E-09 0.208E-04 0.15 49.8 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.030 sec * total energy : -162.6746679 Eh change -0.3532918E-04 Eh gradient norm : 0.0016791 Eh/α predicted -0.2255904E-04 ( -36.15%) displ. norm : 0.1573888 α lambda -0.6432376E-04 maximum displ.: 0.0625893 α in ANC's #4, #6, #9, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -164.5359926 -0.164536E+03 0.310E-02 0.15 0.0 T 2 -164.5357697 0.222958E-03 0.494E-02 0.13 1.0 T 3 -164.5358310 -0.613580E-04 0.380E-02 0.17 1.0 T 4 -164.5359955 -0.164460E-03 0.201E-02 0.14 1.0 T 5 -164.5360027 -0.718456E-05 0.909E-03 0.15 1.1 T 6 -164.5360023 0.415821E-06 0.429E-03 0.15 2.4 T 7 -164.5360039 -0.167558E-05 0.108E-03 0.15 9.6 T 8 -164.5360040 -0.742027E-07 0.720E-04 0.15 14.4 T 9 -164.5360040 -0.609225E-08 0.314E-04 0.15 33.0 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.030 sec * total energy : -162.6747167 Eh change -0.4879223E-04 Eh gradient norm : 0.0035539 Eh/α predicted -0.3251628E-04 ( -33.36%) displ. norm : 0.0621376 α lambda -0.2769385E-04 maximum displ.: 0.0283551 α in ANC's #4, #6, #9, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -164.5357873 -0.164536E+03 0.950E-03 0.15 0.0 T 2 -164.5357867 0.585647E-06 0.998E-03 0.15 1.0 T 3 -164.5357868 -0.140780E-06 0.601E-03 0.15 1.7 T 4 -164.5357699 0.168840E-04 0.112E-02 0.14 1.0 T 5 -164.5357867 -0.167649E-04 0.365E-03 0.15 2.8 T 6 -164.5357876 -0.912268E-06 0.778E-04 0.15 13.3 T 7 -164.5357876 -0.104806E-07 0.207E-04 0.15 50.0 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.030 sec * total energy : -162.6747414 Eh change -0.2470450E-04 Eh gradient norm : 0.0028177 Eh/α predicted -0.1390142E-04 ( -43.73%) displ. norm : 0.2422011 α lambda -0.9364481E-04 maximum displ.: 0.1097850 α in ANC's #4, #6, #9, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -164.5347980 -0.164535E+03 0.342E-02 0.15 0.0 T 2 -164.5347888 0.914977E-05 0.342E-02 0.15 1.0 T 3 -164.5347876 0.121216E-05 0.235E-02 0.15 1.0 T 4 -164.5345351 0.252496E-03 0.437E-02 0.13 1.0 T 5 -164.5347866 -0.251481E-03 0.150E-02 0.15 1.0 T 6 -164.5348028 -0.162316E-04 0.307E-03 0.15 3.4 T 7 -164.5348030 -0.160036E-06 0.921E-04 0.15 11.3 T 8 -164.5348030 -0.490391E-07 0.735E-04 0.15 14.1 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.030 sec * total energy : -162.6748036 Eh change -0.6214153E-04 Eh gradient norm : 0.0019885 Eh/α predicted -0.4956925E-04 ( -20.23%) displ. norm : 0.2391413 α lambda -0.3343471E-04 maximum displ.: 0.1153821 α in ANC's #4, #6, #9, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -164.5343791 -0.164534E+03 0.316E-02 0.15 0.0 T 2 -164.5343615 0.176149E-04 0.296E-02 0.14 1.0 T 3 -164.5343262 0.353531E-04 0.283E-02 0.16 1.0 T 4 -164.5340611 0.265013E-03 0.484E-02 0.13 1.0 T 5 -164.5343785 -0.317347E-03 0.118E-02 0.15 1.0 T 6 -164.5343830 -0.451687E-05 0.279E-03 0.15 3.7 T 7 -164.5343832 -0.204628E-06 0.972E-04 0.15 10.7 T 8 -164.5343833 -0.913963E-07 0.583E-04 0.15 17.8 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.030 sec * total energy : -162.6748382 Eh change -0.3465409E-04 Eh gradient norm : 0.0031697 Eh/α predicted -0.1714408E-04 ( -50.53%) displ. norm : 0.1253708 α lambda -0.3545786E-04 maximum displ.: 0.0644829 α in ANC's #4, #6, #8, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -164.5349977 -0.164535E+03 0.164E-02 0.15 0.0 T 2 -164.5349925 0.513395E-05 0.130E-02 0.15 1.0 T 3 -164.5349557 0.368770E-04 0.208E-02 0.16 1.0 T 4 -164.5349568 -0.113550E-05 0.182E-02 0.14 1.0 T 5 -164.5349981 -0.412965E-04 0.555E-03 0.15 1.9 T 6 -164.5349986 -0.511276E-06 0.115E-03 0.15 9.0 T 7 -164.5349986 -0.118820E-07 0.351E-04 0.15 29.6 T 8 -164.5349986 -0.366401E-08 0.259E-04 0.15 40.0 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.030 sec * total energy : -162.6748695 Eh change -0.3125033E-04 Eh gradient norm : 0.0025337 Eh/α predicted -0.1800883E-04 ( -42.37%) displ. norm : 0.2730530 α lambda -0.7097579E-04 maximum displ.: 0.1426224 α in ANC's #4, #6, #8, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -164.5357423 -0.164536E+03 0.355E-02 0.15 0.0 T 2 -164.5357260 0.162842E-04 0.265E-02 0.14 1.0 T 3 -164.5355771 0.148915E-03 0.437E-02 0.17 1.0 T 4 -164.5355857 -0.868250E-05 0.339E-02 0.13 1.0 T 5 -164.5357390 -0.153279E-03 0.126E-02 0.15 1.0 T 6 -164.5357454 -0.637739E-05 0.210E-03 0.15 4.9 T 7 -164.5357455 -0.136868E-06 0.774E-04 0.15 13.4 T 8 -164.5357456 -0.361862E-07 0.527E-04 0.15 19.7 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.030 sec * total energy : -162.6749240 Eh change -0.5449669E-04 Eh gradient norm : 0.0018629 Eh/α predicted -0.3813364E-04 ( -30.03%) displ. norm : 0.4432817 α lambda -0.5001947E-04 maximum displ.: 0.2355648 α in ANC's #4, #6, #8, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -164.5354689 -0.164535E+03 0.558E-02 0.15 0.0 T 2 -164.5354583 0.106350E-04 0.388E-02 0.14 1.0 T 3 -164.5353333 0.125001E-03 0.564E-02 0.16 1.0 T 4 -164.5352213 0.111997E-03 0.424E-02 0.13 1.0 T 5 -164.5354079 -0.186571E-03 0.263E-02 0.16 1.0 T 6 -164.5354743 -0.664493E-04 0.314E-03 0.15 3.3 T 7 -164.5354745 -0.171192E-06 0.135E-03 0.15 7.7 T 8 -164.5354746 -0.539831E-07 0.951E-04 0.15 10.9 T 9 -164.5354746 -0.379580E-08 0.511E-04 0.15 20.3 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.030 sec * total energy : -162.6749719 Eh change -0.4795555E-04 Eh gradient norm : 0.0021371 Eh/α predicted -0.2719534E-04 ( -43.29%) displ. norm : 0.1367688 α lambda -0.2490221E-04 maximum displ.: 0.0764373 α in ANC's #4, #6, #2, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -164.5360350 -0.164536E+03 0.170E-02 0.14 0.0 T 2 -164.5359993 0.356502E-04 0.191E-02 0.15 1.0 T 3 -164.5359470 0.523490E-04 0.256E-02 0.14 1.0 T 4 -164.5360337 -0.866816E-04 0.133E-02 0.15 1.0 T 5 -164.5360367 -0.308286E-05 0.243E-03 0.15 4.3 T 6 -164.5360369 -0.192965E-06 0.112E-03 0.15 9.2 T 7 -164.5360370 -0.108698E-06 0.363E-04 0.15 28.5 T 8 -164.5360371 -0.523116E-08 0.166E-04 0.15 62.5 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.030 sec * total energy : -162.6749938 Eh change -0.2192959E-04 Eh gradient norm : 0.0016004 Eh/α predicted -0.1268474E-04 ( -42.16%) displ. norm : 0.3485078 α lambda -0.4883848E-04 maximum displ.: 0.1964436 α in ANC's #4, #6, #2, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -164.5366101 -0.164537E+03 0.449E-02 0.14 0.0 T 2 -164.5363373 0.272814E-03 0.533E-02 0.17 1.0 T 3 -164.5359847 0.352576E-03 0.683E-02 0.12 1.0 T 4 -164.5365563 -0.571584E-03 0.411E-02 0.16 1.0 T 5 -164.5366093 -0.530149E-04 0.129E-02 0.15 1.0 T 6 -164.5366240 -0.146827E-04 0.659E-03 0.15 1.6 T 7 -164.5366288 -0.482571E-05 0.243E-03 0.15 4.3 T 8 -164.5366295 -0.655945E-06 0.784E-04 0.14 13.2 T 9 -164.5366295 -0.524407E-07 0.544E-04 0.15 19.1 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.030 sec * total energy : -162.6750458 Eh change -0.5191329E-04 Eh gradient norm : 0.0021122 Eh/α predicted -0.2573849E-04 ( -50.42%) displ. norm : 0.2139402 α lambda -0.3112147E-04 maximum displ.: 0.1229285 α in ANC's #4, #2, #3, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -164.5359383 -0.164536E+03 0.265E-02 0.14 0.0 T 2 -164.5359146 0.237090E-04 0.238E-02 0.15 1.0 T 3 -164.5357486 0.166050E-03 0.382E-02 0.13 1.0 T 4 -164.5358571 -0.108568E-03 0.310E-02 0.16 1.0 T 5 -164.5359386 -0.814416E-04 0.464E-03 0.15 2.2 T 6 -164.5359400 -0.141168E-05 0.209E-03 0.15 5.0 T 7 -164.5359402 -0.226252E-06 0.878E-04 0.14 11.8 T 8 -164.5359403 -0.625249E-07 0.512E-04 0.14 20.3 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.030 sec * total energy : -162.6750722 Eh change -0.2644736E-04 Eh gradient norm : 0.0020386 Eh/α predicted -0.1627508E-04 ( -38.46%) displ. norm : 0.2287250 α lambda -0.3623837E-04 maximum displ.: 0.1328175 α in ANC's #4, #3, #2, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -164.5355200 -0.164536E+03 0.281E-02 0.14 0.0 T 2 -164.5354971 0.228845E-04 0.273E-02 0.15 1.0 T 3 -164.5353974 0.997530E-04 0.326E-02 0.13 1.0 T 4 -164.5353805 0.168837E-04 0.365E-02 0.16 1.0 T 5 -164.5355202 -0.139671E-03 0.508E-03 0.15 2.0 T 6 -164.5355219 -0.174473E-05 0.195E-03 0.14 5.3 T 7 -164.5355221 -0.191264E-06 0.857E-04 0.14 12.1 T 8 -164.5355222 -0.617617E-07 0.506E-04 0.14 20.5 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.030 sec * total energy : -162.6751035 Eh change -0.3129420E-04 Eh gradient norm : 0.0016820 Eh/α predicted -0.1906777E-04 ( -39.07%) displ. norm : 0.3998469 α lambda -0.4266949E-04 maximum displ.: 0.2347206 α in ANC's #4, #2, #3, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -164.5346226 -0.164535E+03 0.476E-02 0.14 0.0 T 2 -164.5346181 0.452895E-05 0.445E-02 0.15 1.0 T 3 -164.5346153 0.284560E-05 0.321E-02 0.14 1.0 T 4 -164.5344353 0.179918E-03 0.359E-02 0.16 1.0 T 5 -164.5346230 -0.187653E-03 0.668E-03 0.14 1.6 T 6 -164.5346263 -0.327105E-05 0.244E-03 0.14 4.3 T 7 -164.5346264 -0.112701E-06 0.897E-04 0.14 11.6 T 8 -164.5346264 -0.241858E-07 0.582E-04 0.14 17.8 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.030 sec * total energy : -162.6751528 Eh change -0.4932353E-04 Eh gradient norm : 0.0012969 Eh/α predicted -0.2285435E-04 ( -53.66%) displ. norm : 0.3153635 α lambda -0.3065149E-04 maximum displ.: 0.1898293 α in ANC's #4, #2, #3, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -164.5344309 -0.164534E+03 0.350E-02 0.14 0.0 T 2 -164.5344267 0.419756E-05 0.322E-02 0.14 1.0 T 3 -164.5344144 0.123836E-04 0.266E-02 0.15 1.0 T 4 -164.5340468 0.367549E-03 0.510E-02 0.12 1.0 T 5 -164.5344310 -0.384232E-03 0.433E-03 0.14 2.4 T 6 -164.5344329 -0.183982E-05 0.169E-03 0.14 6.1 T 7 -164.5344329 0.254761E-07 0.832E-04 0.14 12.5 T 8 -164.5344329 -0.434109E-07 0.366E-04 0.14 28.3 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.030 sec * total energy : -162.6751918 Eh change -0.3893865E-04 Eh gradient norm : 0.0013972 Eh/α predicted -0.1600649E-04 ( -58.89%) displ. norm : 0.3512948 α lambda -0.3759425E-04 maximum displ.: 0.2136972 α in ANC's #4, #2, #3, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -164.5346114 -0.164535E+03 0.367E-02 0.14 0.0 T 2 -164.5346036 0.777905E-05 0.329E-02 0.14 1.0 T 3 -164.5345690 0.345598E-04 0.311E-02 0.15 1.0 T 4 -164.5340406 0.528421E-03 0.616E-02 0.12 1.0 T 5 -164.5346110 -0.570440E-03 0.552E-03 0.15 1.9 T 6 -164.5346137 -0.262290E-05 0.182E-03 0.14 5.7 T 7 -164.5346138 -0.107722E-06 0.107E-03 0.14 9.7 T 8 -164.5346138 -0.639752E-07 0.561E-04 0.14 18.5 T 9 -164.5346138 -0.494816E-08 0.275E-04 0.14 37.7 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.030 sec * total energy : -162.6752390 Eh change -0.4723812E-04 Eh gradient norm : 0.0017434 Eh/α predicted -0.1983066E-04 ( -58.02%) displ. norm : 0.4521768 α lambda -0.4909664E-04 maximum displ.: 0.2756938 α in ANC's #4, #2, #3, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -164.5347593 -0.164535E+03 0.443E-02 0.14 0.0 T 2 -164.5347319 0.274037E-04 0.381E-02 0.15 1.0 T 3 -164.5344673 0.264560E-03 0.508E-02 0.13 1.0 T 4 -164.5343733 0.940418E-04 0.598E-02 0.17 1.0 T 5 -164.5347583 -0.384994E-03 0.886E-03 0.15 1.2 T 6 -164.5347624 -0.415858E-05 0.550E-03 0.14 1.9 T 7 -164.5347630 -0.590721E-06 0.248E-03 0.14 4.2 T 8 -164.5347638 -0.801171E-06 0.744E-04 0.14 13.9 T 9 -164.5347638 0.330235E-07 0.681E-04 0.14 15.2 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.030 sec * total energy : -162.6752968 Eh change -0.5784480E-04 Eh gradient norm : 0.0022582 Eh/α predicted -0.2677995E-04 ( -53.70%) displ. norm : 0.3412860 α lambda -0.5147491E-04 maximum displ.: 0.2090175 α in ANC's #4, #2, #3, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -164.5344926 -0.164534E+03 0.330E-02 0.14 0.0 T 2 -164.5344569 0.356340E-04 0.302E-02 0.15 1.0 T 3 -164.5342016 0.255340E-03 0.464E-02 0.12 1.0 T 4 -164.5343712 -0.169613E-03 0.376E-02 0.16 1.0 T 5 -164.5344946 -0.123429E-03 0.570E-03 0.14 1.8 T 6 -164.5344955 -0.892431E-06 0.292E-03 0.14 3.5 T 7 -164.5344959 -0.401340E-06 0.151E-03 0.14 6.9 T 8 -164.5344962 -0.237329E-06 0.724E-04 0.14 14.3 T 9 -164.5344962 0.126138E-07 0.383E-04 0.14 27.1 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.030 sec * total energy : -162.6753418 Eh change -0.4499330E-04 Eh gradient norm : 0.0021255 Eh/α predicted -0.2873779E-04 ( -36.13%) displ. norm : 0.4339097 α lambda -0.6585102E-04 maximum displ.: 0.2655494 α in ANC's #4, #2, #3, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -164.5347830 -0.164535E+03 0.409E-02 0.14 0.0 T 2 -164.5345751 0.207863E-03 0.490E-02 0.16 1.0 T 3 -164.5342280 0.347147E-03 0.632E-02 0.12 1.0 T 4 -164.5347224 -0.494441E-03 0.370E-02 0.15 1.0 T 5 -164.5347913 -0.688607E-04 0.911E-03 0.14 1.1 T 6 -164.5347943 -0.300476E-05 0.477E-03 0.14 2.2 T 7 -164.5347963 -0.200856E-05 0.223E-03 0.14 4.6 T 8 -164.5347969 -0.563698E-06 0.723E-04 0.14 14.3 T 9 -164.5347968 0.300415E-07 0.679E-04 0.14 15.3 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.030 sec * total energy : -162.6753976 Eh change -0.5579566E-04 Eh gradient norm : 0.0017990 Eh/α predicted -0.3912871E-04 ( -29.87%) displ. norm : 0.7325616 α lambda -0.6645056E-04 maximum displ.: 0.4513187 α in ANC's #4, #2, #3, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -164.5332898 -0.164533E+03 0.702E-02 0.13 0.0 T 2 -164.5325641 0.725665E-03 0.873E-02 0.18 1.0 T 3 -164.5316351 0.928991E-03 0.109E-01 0.10 1.0 T 4 -164.5331274 -0.149226E-02 0.630E-02 0.16 1.0 T 5 -164.5332854 -0.158014E-03 0.237E-02 0.15 1.0 T 6 -164.5333227 -0.372900E-04 0.138E-02 0.15 1.0 T 7 -164.5333403 -0.175640E-04 0.776E-03 0.14 1.3 T 8 -164.5333480 -0.771059E-05 0.231E-03 0.14 4.5 T 9 -164.5333483 -0.343087E-06 0.121E-03 0.14 8.5 T 10 -164.5333484 -0.123751E-06 0.652E-04 0.14 15.9 T 11 -164.5333485 -0.401419E-07 0.271E-04 0.14 38.2 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.031 sec * total energy : -162.6754697 Eh change -0.7201372E-04 Eh gradient norm : 0.0021228 Eh/α predicted -0.4115456E-04 ( -42.85%) displ. norm : 0.3602118 α lambda -0.4833675E-04 maximum displ.: 0.2215896 α in ANC's #4, #2, #1, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -164.5348234 -0.164535E+03 0.337E-02 0.13 0.0 T 2 -164.5344627 0.360762E-03 0.557E-02 0.17 1.0 T 3 -164.5346149 -0.152255E-03 0.423E-02 0.12 1.0 T 4 -164.5348182 -0.203289E-03 0.261E-02 0.15 1.0 T 5 -164.5348428 -0.245511E-04 0.701E-03 0.14 1.5 T 6 -164.5348442 -0.139540E-05 0.270E-03 0.14 3.8 T 7 -164.5348447 -0.521728E-06 0.116E-03 0.14 8.9 T 8 -164.5348447 -0.586320E-07 0.722E-04 0.14 14.4 T 9 -164.5348447 -0.256793E-08 0.418E-04 0.14 24.8 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.030 sec * total energy : -162.6755054 Eh change -0.3571142E-04 Eh gradient norm : 0.0016509 Eh/α predicted -0.2730939E-04 ( -23.53%) displ. norm : 0.6397067 α lambda -0.5162177E-04 maximum displ.: 0.3994020 α in ANC's #4, #2, #1, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -164.5334794 -0.164533E+03 0.622E-02 0.13 0.0 T 2 -164.5328764 0.602990E-03 0.802E-02 0.17 1.0 T 3 -164.5320617 0.814690E-03 0.101E-01 0.11 1.0 T 4 -164.5333469 -0.128512E-02 0.552E-02 0.15 1.0 T 5 -164.5334816 -0.134767E-03 0.182E-02 0.15 1.0 T 6 -164.5335033 -0.217251E-04 0.114E-02 0.14 1.0 T 7 -164.5335153 -0.119058E-04 0.613E-03 0.14 1.7 T 8 -164.5335200 -0.476730E-05 0.194E-03 0.14 5.3 T 9 -164.5335202 -0.128921E-06 0.128E-03 0.14 8.1 T 10 -164.5335204 -0.209867E-06 0.424E-04 0.14 24.5 T 11 -164.5335204 -0.120345E-07 0.217E-04 0.14 47.9 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.030 sec * total energy : -162.6755576 Eh change -0.5227943E-04 Eh gradient norm : 0.0030804 Eh/α predicted -0.3050825E-04 ( -41.64%) displ. norm : 0.2930693 α lambda -0.4418588E-04 maximum displ.: 0.1813536 α in ANC's #4, #2, #1, ... ........................................................................ .............................. CYCLE 89 .............................. ........................................................................ 1 -164.5340192 -0.164534E+03 0.285E-02 0.14 0.0 T 2 -164.5340183 0.957755E-06 0.257E-02 0.14 1.0 T 3 -164.5340190 -0.698053E-06 0.189E-02 0.14 1.0 T 4 -164.5340047 0.142665E-04 0.113E-02 0.14 1.0 T 5 -164.5340139 -0.918964E-05 0.686E-03 0.14 1.5 T 6 -164.5340204 -0.649357E-05 0.133E-03 0.14 7.8 T 7 -164.5340204 -0.281596E-07 0.562E-04 0.14 18.5 T 8 -164.5340204 0.168632E-08 0.567E-04 0.14 18.3 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.030 sec * total energy : -162.6755916 Eh change -0.3399001E-04 Eh gradient norm : 0.0024819 Eh/α predicted -0.2399544E-04 ( -29.40%) displ. norm : 0.3395740 α lambda -0.5766851E-04 maximum displ.: 0.2051351 α in ANC's #4, #2, #1, ... ........................................................................ .............................. CYCLE 90 .............................. ........................................................................ 1 -164.5350320 -0.164535E+03 0.347E-02 0.14 0.0 T 2 -164.5349685 0.634275E-04 0.379E-02 0.13 1.0 T 3 -164.5348378 0.130768E-03 0.408E-02 0.16 1.0 T 4 -164.5347095 0.128248E-03 0.497E-02 0.12 1.0 T 5 -164.5350289 -0.319403E-03 0.715E-03 0.14 1.4 T 6 -164.5350340 -0.506046E-05 0.365E-03 0.14 2.8 T 7 -164.5350350 -0.100408E-05 0.178E-03 0.14 5.8 T 8 -164.5350354 -0.386485E-06 0.722E-04 0.14 14.4 T 9 -164.5350353 0.293893E-07 0.594E-04 0.14 17.5 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.030 sec * total energy : -162.6756331 Eh change -0.4148433E-04 Eh gradient norm : 0.0021562 Eh/α predicted -0.3216318E-04 ( -22.47%) displ. norm : 0.3745584 α lambda -0.4675658E-04 maximum displ.: 0.2308231 α in ANC's #4, #2, #1, ... ........................................................................ .............................. CYCLE 91 .............................. ........................................................................ 1 -164.5335205 -0.164534E+03 0.405E-02 0.14 0.0 T 2 -164.5332179 0.302584E-03 0.579E-02 0.12 1.0 T 3 -164.5331982 0.197076E-04 0.504E-02 0.16 1.0 T 4 -164.5334384 -0.240183E-03 0.366E-02 0.13 1.0 T 5 -164.5335242 -0.858524E-04 0.806E-03 0.14 1.3 T 6 -164.5335273 -0.309838E-05 0.495E-03 0.14 2.1 T 7 -164.5335301 -0.281634E-05 0.155E-03 0.14 6.7 T 8 -164.5335303 -0.224821E-06 0.703E-04 0.14 14.8 T 9 -164.5335303 0.857832E-07 0.797E-04 0.14 13.0 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.030 sec * total energy : -162.6756652 Eh change -0.3208666E-04 Eh gradient norm : 0.0022279 Eh/α predicted -0.2666396E-04 ( -16.90%) displ. norm : 0.2412505 α lambda -0.3325730E-04 maximum displ.: 0.1462556 α in ANC's #4, #1, #2, ... ........................................................................ .............................. CYCLE 92 .............................. ........................................................................ 1 -164.5334344 -0.164533E+03 0.260E-02 0.14 0.0 T 2 -164.5332741 0.160285E-03 0.389E-02 0.13 1.0 T 3 -164.5332969 -0.227907E-04 0.332E-02 0.15 1.0 T 4 -164.5334194 -0.122491E-03 0.216E-02 0.13 1.0 T 5 -164.5334365 -0.171194E-04 0.486E-03 0.14 2.1 T 6 -164.5334395 -0.301289E-05 0.170E-03 0.14 6.1 T 7 -164.5334397 -0.218175E-06 0.659E-04 0.14 15.7 T 8 -164.5334397 -0.250108E-07 0.458E-04 0.14 22.7 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.030 sec * total energy : -162.6756897 Eh change -0.2453783E-04 Eh gradient norm : 0.0020737 Eh/α predicted -0.1759841E-04 ( -28.28%) displ. norm : 0.2526420 α lambda -0.3886195E-04 maximum displ.: 0.1489318 α in ANC's #4, #1, #2, ... * RMSD in coord.: 0.7578623 α energy gain -0.1158960E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0013224360734225E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010083 0.010210 0.010271 0.010369 0.010561 0.010663 0.010878 0.011092 0.011301 0.011357 0.011704 Highest eigenvalues 2.111313 2.149166 2.167108 2.171713 2.180049 2.201617 ........................................................................ .............................. CYCLE 93 .............................. ........................................................................ 1 -164.5342080 -0.164534E+03 0.277E-02 0.14 0.0 T 2 -164.5338575 0.350469E-03 0.517E-02 0.12 1.0 T 3 -164.5340863 -0.228830E-03 0.327E-02 0.15 1.0 T 4 -164.5342156 -0.129257E-03 0.191E-02 0.14 1.0 T 5 -164.5342147 0.846383E-06 0.554E-03 0.14 1.9 T 6 -164.5342182 -0.343459E-05 0.191E-03 0.14 5.4 T 7 -164.5342185 -0.296343E-06 0.884E-04 0.14 11.7 T 8 -164.5342185 -0.646865E-07 0.387E-04 0.14 26.8 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.030 sec * total energy : -162.6757175 Eh change -0.2773792E-04 Eh gradient norm : 0.0020477 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0272402 α lambda -0.1598581E-04 maximum displ.: 0.0103696 α in ANC's #8, #1, #9, ... ........................................................................ .............................. CYCLE 94 .............................. ........................................................................ 1 -164.5348581 -0.164535E+03 0.602E-03 0.14 0.0 T 2 -164.5347996 0.585610E-04 0.200E-02 0.15 1.0 T 3 -164.5348601 -0.605366E-04 0.379E-03 0.14 2.7 T 4 -164.5348605 -0.369767E-06 0.347E-03 0.14 3.0 T 5 -164.5348606 -0.101754E-06 0.128E-03 0.14 8.1 T 6 -164.5348606 -0.220280E-07 0.541E-04 0.14 19.2 T 7 -164.5348606 -0.189004E-08 0.161E-04 0.14 64.4 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.030 sec * total energy : -162.6757308 Eh change -0.1327227E-04 Eh gradient norm : 0.0009105 Eh/α predicted -0.8051179E-05 ( -39.34%) displ. norm : 0.1304066 α lambda -0.3128700E-04 maximum displ.: 0.0525515 α in ANC's #8, #1, #9, ... ........................................................................ .............................. CYCLE 95 .............................. ........................................................................ 1 -164.5360923 -0.164536E+03 0.254E-02 0.13 0.0 T 2 -164.5355218 0.570567E-03 0.656E-02 0.17 1.0 T 3 -164.5361010 -0.579237E-03 0.189E-02 0.13 1.0 T 4 -164.5361188 -0.177941E-04 0.154E-02 0.14 1.0 T 5 -164.5361258 -0.696685E-05 0.543E-03 0.14 1.9 T 6 -164.5361260 -0.251632E-06 0.194E-03 0.14 5.3 T 7 -164.5361262 -0.157842E-06 0.573E-04 0.14 18.1 T 8 -164.5361262 -0.422301E-08 0.435E-04 0.14 23.8 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.031 sec * total energy : -162.6757534 Eh change -0.2262718E-04 Eh gradient norm : 0.0024294 Eh/α predicted -0.1576193E-04 ( -30.34%) displ. norm : 0.0327275 α lambda -0.8910361E-05 maximum displ.: 0.0152250 α in ANC's #1, #8, #9, ... ........................................................................ .............................. CYCLE 96 .............................. ........................................................................ 1 -164.5357597 -0.164536E+03 0.470E-03 0.14 0.0 T 2 -164.5357556 0.408743E-05 0.632E-03 0.14 1.6 T 3 -164.5357529 0.270170E-05 0.716E-03 0.14 1.4 T 4 -164.5357595 -0.651054E-05 0.353E-03 0.14 2.9 T 5 -164.5357599 -0.420557E-06 0.102E-03 0.14 10.2 T 6 -164.5357599 -0.721747E-07 0.448E-04 0.14 23.2 T 7 -164.5357599 -0.227129E-08 0.969E-05 0.14 107.0 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.030 sec * total energy : -162.6757619 Eh change -0.8547694E-05 Eh gradient norm : 0.0017226 Eh/α predicted -0.4830880E-05 ( -43.48%) displ. norm : 0.1780795 α lambda -0.2812899E-04 maximum displ.: 0.0836426 α in ANC's #1, #8, #9, ... ........................................................................ .............................. CYCLE 97 .............................. ........................................................................ 1 -164.5341228 -0.164534E+03 0.247E-02 0.14 0.0 T 2 -164.5340829 0.398522E-04 0.262E-02 0.15 1.0 T 3 -164.5339242 0.158717E-03 0.379E-02 0.12 1.0 T 4 -164.5340699 -0.145715E-03 0.246E-02 0.15 1.0 T 5 -164.5341256 -0.557249E-04 0.262E-03 0.14 4.0 T 6 -164.5341255 0.171396E-06 0.193E-03 0.14 5.4 T 7 -164.5341258 -0.382176E-06 0.645E-04 0.14 16.1 T 8 -164.5341259 -0.253346E-07 0.289E-04 0.14 35.9 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.030 sec * total energy : -162.6757822 Eh change -0.2026658E-04 Eh gradient norm : 0.0021692 Eh/α predicted -0.1428317E-04 ( -29.52%) displ. norm : 0.0388820 α lambda -0.8284082E-05 maximum displ.: 0.0202038 α in ANC's #1, #8, #9, ... ........................................................................ .............................. CYCLE 98 .............................. ........................................................................ 1 -164.5343963 -0.164534E+03 0.536E-03 0.14 0.0 T 2 -164.5343961 0.143766E-06 0.520E-03 0.14 2.0 T 3 -164.5343957 0.450382E-06 0.383E-03 0.14 2.7 T 4 -164.5343830 0.127151E-04 0.935E-03 0.13 1.1 T 5 -164.5343963 -0.133105E-04 0.993E-04 0.14 10.4 T 6 -164.5343963 -0.523012E-07 0.264E-04 0.14 39.3 T 7 -164.5343963 -0.275122E-09 0.143E-04 0.14 72.3 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.030 sec * total energy : -162.6757897 Eh change -0.7492226E-05 Eh gradient norm : 0.0017252 Eh/α predicted -0.4150154E-05 ( -44.61%) displ. norm : 0.2419499 α lambda -0.3429429E-04 maximum displ.: 0.1240314 α in ANC's #1, #8, #9, ... ........................................................................ .............................. CYCLE 99 .............................. ........................................................................ 1 -164.5360002 -0.164536E+03 0.348E-02 0.14 0.0 T 2 -164.5358285 0.171767E-03 0.470E-02 0.13 1.0 T 3 -164.5357351 0.934254E-04 0.455E-02 0.16 1.0 T 4 -164.5359616 -0.226516E-03 0.262E-02 0.13 1.0 T 5 -164.5360032 -0.416668E-04 0.707E-03 0.14 1.5 T 6 -164.5360051 -0.182346E-05 0.367E-03 0.14 2.8 T 7 -164.5360068 -0.174192E-05 0.118E-03 0.14 8.8 T 8 -164.5360069 -0.981966E-07 0.525E-04 0.14 19.8 T 9 -164.5360069 0.123614E-07 0.416E-04 0.14 24.9 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.030 sec * total energy : -162.6758209 Eh change -0.3123757E-04 Eh gradient norm : 0.0017530 Eh/α predicted -0.1759395E-04 ( -43.68%) displ. norm : 0.2053276 α lambda -0.1551009E-04 maximum displ.: 0.1048737 α in ANC's #1, #8, #9, ... ........................................................................ .............................. CYCLE 100 .............................. ........................................................................ 1 -164.5355753 -0.164536E+03 0.288E-02 0.14 0.0 T 2 -164.5355674 0.792076E-05 0.277E-02 0.14 1.0 T 3 -164.5355399 0.274739E-04 0.234E-02 0.15 1.0 T 4 -164.5351312 0.408676E-03 0.543E-02 0.12 1.0 T 5 -164.5355700 -0.438807E-03 0.926E-03 0.14 1.1 T 6 -164.5355762 -0.618732E-05 0.233E-03 0.14 4.4 T 7 -164.5355765 -0.318603E-06 0.123E-03 0.14 8.4 T 8 -164.5355767 -0.184698E-06 0.500E-04 0.14 20.7 T 9 -164.5355767 0.925093E-08 0.323E-04 0.14 32.1 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.030 sec * total energy : -162.6758404 Eh change -0.1944146E-04 Eh gradient norm : 0.0015491 Eh/α predicted -0.7900642E-05 ( -59.36%) displ. norm : 0.3087338 α lambda -0.2368380E-04 maximum displ.: 0.1586103 α in ANC's #1, #8, #9, ... ........................................................................ .............................. CYCLE 101 .............................. ........................................................................ 1 -164.5347874 -0.164535E+03 0.438E-02 0.14 0.0 T 2 -164.5347605 0.269284E-04 0.414E-02 0.13 1.0 T 3 -164.5346603 0.100210E-03 0.393E-02 0.15 1.0 T 4 -164.5337590 0.901279E-03 0.830E-02 0.11 1.0 T 5 -164.5347713 -0.101231E-02 0.149E-02 0.15 1.0 T 6 -164.5347876 -0.162529E-04 0.526E-03 0.14 2.0 T 7 -164.5347897 -0.209800E-05 0.292E-03 0.14 3.6 T 8 -164.5347908 -0.115046E-05 0.985E-04 0.14 10.5 T 9 -164.5347908 -0.288563E-07 0.512E-04 0.14 20.2 T 10 -164.5347908 -0.140826E-07 0.347E-04 0.14 29.9 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.030 sec * total energy : -162.6758647 Eh change -0.2437468E-04 Eh gradient norm : 0.0012115 Eh/α predicted -0.1234414E-04 ( -49.36%) displ. norm : 0.1953251 α lambda -0.1275450E-04 maximum displ.: 0.1022840 α in ANC's #1, #8, #2, ... ........................................................................ .............................. CYCLE 102 .............................. ........................................................................ 1 -164.5348127 -0.164535E+03 0.276E-02 0.14 0.0 T 2 -164.5347801 0.326435E-04 0.282E-02 0.13 1.0 T 3 -164.5346896 0.904477E-04 0.328E-02 0.15 1.0 T 4 -164.5346745 0.151586E-04 0.341E-02 0.13 1.0 T 5 -164.5348063 -0.131871E-03 0.101E-02 0.14 1.0 T 6 -164.5348142 -0.787357E-05 0.261E-03 0.14 4.0 T 7 -164.5348146 -0.434557E-06 0.129E-03 0.14 8.0 T 8 -164.5348149 -0.211519E-06 0.576E-04 0.14 18.0 T 9 -164.5348148 0.374916E-08 0.394E-04 0.14 26.3 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.030 sec * total energy : -162.6758773 Eh change -0.1251374E-04 Eh gradient norm : 0.0011626 Eh/α predicted -0.6494386E-05 ( -48.10%) displ. norm : 0.1371313 α lambda -0.1012884E-04 maximum displ.: 0.0709406 α in ANC's #1, #2, #8, ... ........................................................................ .............................. CYCLE 103 .............................. ........................................................................ 1 -164.5351899 -0.164535E+03 0.182E-02 0.14 0.0 T 2 -164.5351782 0.117041E-04 0.168E-02 0.14 1.0 T 3 -164.5351176 0.605653E-04 0.242E-02 0.15 1.0 T 4 -164.5351288 -0.111375E-04 0.228E-02 0.13 1.0 T 5 -164.5351900 -0.612122E-04 0.327E-03 0.14 3.2 T 6 -164.5351907 -0.667656E-06 0.110E-03 0.14 9.4 T 7 -164.5351907 -0.790010E-08 0.530E-04 0.14 19.6 T 8 -164.5351907 -0.282681E-07 0.296E-04 0.14 35.0 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.030 sec * total energy : -162.6758883 Eh change -0.1102464E-04 Eh gradient norm : 0.0008748 Eh/α predicted -0.5107470E-05 ( -53.67%) displ. norm : 0.1179908 α lambda -0.8874341E-05 maximum displ.: 0.0576075 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 104 .............................. ........................................................................ 1 -164.5356553 -0.164536E+03 0.142E-02 0.14 0.0 T 2 -164.5356424 0.128797E-04 0.143E-02 0.14 1.0 T 3 -164.5356003 0.420994E-04 0.204E-02 0.15 1.0 T 4 -164.5356326 -0.322859E-04 0.154E-02 0.14 1.0 T 5 -164.5356558 -0.231787E-04 0.177E-03 0.14 5.9 T 6 -164.5356560 -0.210063E-06 0.929E-04 0.14 11.2 T 7 -164.5356560 0.243489E-08 0.380E-04 0.14 27.3 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.029 sec * total energy : -162.6758983 Eh change -0.1002768E-04 Eh gradient norm : 0.0006679 Eh/α predicted -0.4466360E-05 ( -55.46%) displ. norm : 0.1290221 α lambda -0.8060424E-05 maximum displ.: 0.0623597 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 105 .............................. ........................................................................ 1 -164.5355896 -0.164536E+03 0.157E-02 0.14 0.0 T 2 -164.5355791 0.105571E-04 0.169E-02 0.14 1.0 T 3 -164.5355539 0.252080E-04 0.178E-02 0.15 1.0 T 4 -164.5355278 0.260773E-04 0.217E-02 0.13 1.0 T 5 -164.5355892 -0.613800E-04 0.457E-03 0.14 2.3 T 6 -164.5355904 -0.119084E-05 0.877E-04 0.14 11.8 T 7 -164.5355904 -0.143756E-07 0.484E-04 0.14 21.4 T 8 -164.5355904 -0.176470E-07 0.311E-04 0.14 33.4 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.030 sec * total energy : -162.6759075 Eh change -0.9203029E-05 Eh gradient norm : 0.0006441 Eh/α predicted -0.4061690E-05 ( -55.87%) displ. norm : 0.1226206 α lambda -0.7857177E-05 maximum displ.: 0.0579540 α in ANC's #2, #5, #1, ... ........................................................................ .............................. CYCLE 106 .............................. ........................................................................ 1 -164.5355892 -0.164536E+03 0.132E-02 0.14 0.0 T 2 -164.5355769 0.123062E-04 0.136E-02 0.14 1.0 T 3 -164.5355285 0.483709E-04 0.206E-02 0.13 1.0 T 4 -164.5355743 -0.458190E-04 0.152E-02 0.15 1.0 T 5 -164.5355898 -0.154984E-04 0.166E-03 0.14 6.3 T 6 -164.5355900 -0.121678E-06 0.119E-03 0.14 8.7 T 7 -164.5355899 0.432070E-08 0.434E-04 0.14 23.9 T 8 -164.5355900 -0.191597E-07 0.264E-04 0.14 39.2 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.030 sec * total energy : -162.6759165 Eh change -0.8986781E-05 Eh gradient norm : 0.0006850 Eh/α predicted -0.3956549E-05 ( -55.97%) displ. norm : 0.1428971 α lambda -0.8205915E-05 maximum displ.: 0.0698445 α in ANC's #2, #5, #1, ... ........................................................................ .............................. CYCLE 107 .............................. ........................................................................ 1 -164.5354231 -0.164535E+03 0.149E-02 0.14 0.0 T 2 -164.5354161 0.695817E-05 0.143E-02 0.14 1.0 T 3 -164.5353822 0.339146E-04 0.184E-02 0.13 1.0 T 4 -164.5353642 0.180248E-04 0.231E-02 0.15 1.0 T 5 -164.5354236 -0.594303E-04 0.420E-03 0.14 2.5 T 6 -164.5354238 -0.155036E-06 0.157E-03 0.14 6.6 T 7 -164.5354239 -0.919066E-07 0.486E-04 0.14 21.3 T 8 -164.5354239 -0.178508E-07 0.334E-04 0.14 31.1 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.030 sec * total energy : -162.6759264 Eh change -0.9906284E-05 Eh gradient norm : 0.0006782 Eh/α predicted -0.4141348E-05 ( -58.19%) displ. norm : 0.1904146 α lambda -0.1042683E-04 maximum displ.: 0.0950765 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 108 .............................. ........................................................................ 1 -164.5349987 -0.164535E+03 0.199E-02 0.14 0.0 T 2 -164.5349821 0.165822E-04 0.197E-02 0.15 1.0 T 3 -164.5349061 0.760080E-04 0.266E-02 0.13 1.0 T 4 -164.5349182 -0.121171E-04 0.285E-02 0.15 1.0 T 5 -164.5349994 -0.811854E-04 0.579E-03 0.14 1.8 T 6 -164.5350000 -0.658017E-06 0.238E-03 0.14 4.3 T 7 -164.5350003 -0.222123E-06 0.704E-04 0.14 14.7 T 8 -164.5350003 -0.394397E-07 0.465E-04 0.14 22.3 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.030 sec * total energy : -162.6759387 Eh change -0.1227390E-04 Eh gradient norm : 0.0007271 Eh/α predicted -0.5302289E-05 ( -56.80%) displ. norm : 0.2211528 α lambda -0.1083034E-04 maximum displ.: 0.1122987 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 109 .............................. ........................................................................ 1 -164.5348557 -0.164535E+03 0.228E-02 0.14 0.0 T 2 -164.5348460 0.977048E-05 0.211E-02 0.14 1.0 T 3 -164.5347899 0.560206E-04 0.252E-02 0.13 1.0 T 4 -164.5347006 0.893243E-04 0.354E-02 0.16 1.0 T 5 -164.5348571 -0.156453E-03 0.682E-03 0.14 1.5 T 6 -164.5348573 -0.278772E-06 0.274E-03 0.14 3.8 T 7 -164.5348576 -0.234608E-06 0.685E-04 0.14 15.1 T 8 -164.5348576 -0.214767E-07 0.538E-04 0.14 19.3 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.031 sec * total energy : -162.6759502 Eh change -0.1153096E-04 Eh gradient norm : 0.0007501 Eh/α predicted -0.5537892E-05 ( -51.97%) displ. norm : 0.1791812 α lambda -0.7513483E-05 maximum displ.: 0.0926774 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 110 .............................. ........................................................................ 1 -164.5346358 -0.164535E+03 0.203E-02 0.14 0.0 T 2 -164.5346288 0.698056E-05 0.187E-02 0.14 1.0 T 3 -164.5345881 0.406575E-04 0.216E-02 0.13 1.0 T 4 -164.5345090 0.791751E-04 0.314E-02 0.15 1.0 T 5 -164.5346367 -0.127723E-03 0.583E-03 0.14 1.8 T 6 -164.5346369 -0.211621E-06 0.203E-03 0.14 5.1 T 7 -164.5346370 -0.111649E-06 0.529E-04 0.14 19.6 T 8 -164.5346370 -0.123344E-07 0.406E-04 0.14 25.5 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.030 sec * total energy : -162.6759576 Eh change -0.7437419E-05 Eh gradient norm : 0.0008520 Eh/α predicted -0.3811862E-05 ( -48.75%) displ. norm : 0.1143162 α lambda -0.5080318E-05 maximum displ.: 0.0610720 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 111 .............................. ........................................................................ 1 -164.5348923 -0.164535E+03 0.132E-02 0.14 0.0 T 2 -164.5348853 0.703376E-05 0.132E-02 0.14 1.0 T 3 -164.5348553 0.299412E-04 0.166E-02 0.13 1.0 T 4 -164.5348597 -0.438447E-05 0.174E-02 0.15 1.0 T 5 -164.5348928 -0.330272E-04 0.255E-03 0.14 4.1 T 6 -164.5348929 -0.168281E-06 0.111E-03 0.14 9.4 T 7 -164.5348929 -0.806838E-08 0.320E-04 0.14 32.4 T 8 -164.5348929 -0.484147E-08 0.249E-04 0.14 41.7 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.031 sec * total energy : -162.6759631 Eh change -0.5455939E-05 Eh gradient norm : 0.0005356 Eh/α predicted -0.2558630E-05 ( -53.10%) displ. norm : 0.1081459 α lambda -0.4289062E-05 maximum displ.: 0.0602427 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 112 .............................. ........................................................................ 1 -164.5349158 -0.164535E+03 0.137E-02 0.14 0.0 T 2 -164.5349084 0.731770E-05 0.129E-02 0.14 1.0 T 3 -164.5348643 0.441829E-04 0.192E-02 0.13 1.0 T 4 -164.5348878 -0.235604E-04 0.168E-02 0.15 1.0 T 5 -164.5349162 -0.283801E-04 0.139E-03 0.14 7.5 T 6 -164.5349163 -0.559520E-07 0.796E-04 0.14 13.0 T 7 -164.5349163 0.587556E-08 0.359E-04 0.14 28.9 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.030 sec * total energy : -162.6759678 Eh change -0.4745379E-05 Eh gradient norm : 0.0005772 Eh/α predicted -0.2157548E-05 ( -54.53%) displ. norm : 0.1130453 α lambda -0.4457920E-05 maximum displ.: 0.0639882 α in ANC's #1, #2, #4, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 112 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.1045231 Eh -65.5892 kcal/mol total RMSD : 2.7853778 a0 1.4740 Å total power (kW/mol): -2.4502255 (step) -19.9835 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 13.733 sec optimizer setup ... 0 min, 0.001 sec ( 0.005%) model hessian ... 0 min, 0.408 sec ( 2.972%) ANC generation ... 0 min, 0.028 sec ( 0.207%) coordinate transformation ... 0 min, 0.006 sec ( 0.045%) single point calculation ... 0 min, 13.124 sec ( 95.569%) optimization log ... 0 min, 0.034 sec ( 0.246%) hessian update ... 0 min, 0.005 sec ( 0.037%) rational function ... 0 min, 0.027 sec ( 0.196%) ================ final structure: ================ 93 xtb: 6.5.1 (b24c23e) N -3.11207696301112 -0.15527551785519 5.56592099215384 Mo -3.94711173434663 1.52538794937780 5.87406286574591 N -4.64825385528203 1.26079914187719 7.63750018801702 C -3.87392517513488 1.88114725662712 8.69129525150453 C -2.41784450898578 1.46621726146233 8.45983807397313 N -2.08880586447919 1.66194034609218 7.03713049017082 C -1.12400115813820 0.64440021618516 6.58292639303140 C -1.90062029448137 -0.61763685326662 6.19686507081950 C -1.57226053850119 3.01963038919321 6.80715406572069 C -1.66098295842777 3.34122229800145 5.30870972066431 N -2.90214484397535 2.79002209038870 4.79672935829225 H -1.30380821195125 -1.24082365115606 5.51645248629472 H -2.14344200211799 -1.23208745117915 7.08198472109439 H -0.62107378241415 1.01898027634598 5.68907936148266 H -0.37176256413345 0.44079828716361 7.35355854476985 H -1.61145022836476 4.42953104038653 5.17446609417735 H -0.80357137935359 2.90889834641071 4.76891327424959 H -2.21314651694814 3.72169571964469 7.35317160010466 H -0.54278349390880 3.11486042620438 7.17974287318278 H -4.20005825307120 1.54852195532738 9.68489809860248 H -3.98598701870950 2.97843595902058 8.65523406896251 H -2.33576222125825 0.39988245637537 8.69052222991427 H -1.72720587966970 2.02276403338813 9.10514834995904 C -2.78337285257651 1.18482094128866 -1.95269219841354 C -4.00339793479307 0.43189574457738 -1.49673983738268 O -4.80355599723279 0.00222854877408 -2.31633517863691 C -4.20993634246946 0.22922954910682 -0.04855675867361 C -5.38639370273990 -0.40784388811773 0.33432608189193 C -5.75102672486193 -0.67745620344589 1.67298701691680 O -6.86528381202669 -1.24693451562594 1.96827447576282 C -4.80109115774504 -0.27310487798682 2.65818138505472 C -5.07344143914943 -0.45963162503434 4.14064646610970 O -6.22099842032703 -1.21394451510261 4.40841848772690 C -3.84664490821761 -1.16879483412063 4.85158904377572 C -3.63632689980079 0.36862457112608 2.28612068839770 C -3.31531713515570 0.63397759275367 0.96172052386512 O -2.14344034374885 1.27704715796753 0.66970253982972 C -8.72970198096199 9.49775102385192 5.44619523357074 C -7.95214292175886 8.94181286162988 4.29573312641172 O -8.04148264099278 9.43942105517043 3.17393958821552 C -7.09680284009110 7.76579343818801 4.53611103872643 C -6.95190074760213 7.20886512361919 5.80884600733775 C -6.18810308125684 6.07707400621840 6.03390697522745 O -6.03094562875912 5.56847337856977 7.27241510156337 C -5.51941689966503 5.45816240597434 4.94661594863398 C -4.74503713170375 4.25086177604266 5.15684918403268 O -4.83641428223833 3.56771388630249 6.18437115612653 C -3.74871904593429 3.73988501641626 4.11888253469860 C -5.64212058873478 6.02671641766202 3.67640313822112 C -6.41488773312243 7.15954425696473 3.45141382111527 O -6.48998717502106 7.62547941883643 2.19765376243752 C -10.49563681792622 4.78869264395761 4.17138300619540 C -9.77548410565918 5.30094920319276 5.39146193255033 O -9.91107463884447 6.44489928304148 5.77649799923660 C -8.93621829618671 4.34053946858515 6.15863927675273 C -8.98933231794834 4.45126184486224 7.54378552162832 C -8.29423577244969 3.58991538658180 8.38627180326074 O -8.39688243032695 3.78825840527812 9.70657800676121 C -7.50937999952574 2.55690582653067 7.81520212099310 C -6.78940594381096 1.63265587546973 8.69280881001461 O -6.85576358286637 1.72067706061947 9.91873118740418 C -5.84924462580111 0.59735661130178 8.08360312343308 C -7.44016975212607 2.46584002984069 6.42415909575104 C -8.11329691799542 3.34894990787568 5.59285871582566 O -7.87590497254132 3.22355244727469 4.26557677301750 H -2.76317270756696 2.17116410649791 -1.49682978431266 H -2.80209427757894 1.27225587658641 -3.03681711237928 H -1.88713184723942 0.65652637479908 -1.63750909940562 H -6.07565289154545 -0.70978157903297 -0.44240769389399 H -6.68011049044896 -1.30714644332801 3.51061314481726 H -4.28148928487353 -1.90735062397546 5.54188229833501 H -3.22389294308799 -1.70128054821874 4.11864341029275 H -2.95856645842821 0.69042577635435 3.07331144841973 H -1.67852950955139 1.45411911400501 1.49978610138757 H -9.37693163506226 8.71977909120476 5.84744283197882 H -8.05997125916506 9.83986940033589 6.23150513721459 H -9.33396620961503 10.33188850904018 5.09853338828388 H -7.46615252476814 7.65619973377331 6.64433233051158 H -6.54987496544923 6.08028372470335 7.90997622155399 H -4.33354303822026 3.21823358676362 3.34541336225647 H -3.18674701010544 4.55805739140669 3.65219036350126 H -5.16384574754908 5.57538114862349 2.82352590839580 H -7.07045488633198 8.42714627514931 2.20827963588978 H -9.99960830927339 5.15007046204285 3.26897284408587 H -10.56751280673439 3.70481600913323 4.15394407816398 H -11.49668211577545 5.21831950381949 4.16048547811427 H -9.60351141650806 5.22097037622200 7.98647510744989 H -7.87308343142598 3.08643678278541 10.16177506507273 H -6.30725408778200 0.07674183242104 7.24124491485394 H -5.61900260834892 -0.13468647876275 8.87561626601177 H -6.84947482619554 1.70283327939979 5.93868564452048 H -8.44073650034465 3.81107617149289 3.74673286998452 N -5.08246322180776 0.79659646423427 4.76949594095224 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9018 N1-C8=1.4420 N1-C34=1.4412 Mo2-N1=1.9018 Mo2-N3=1.9161 Mo2-C4=2.8405 Mo2-N6=2.1965 Mo2-N11=1.9626 Mo2-C32=2.8659 Mo2-O47=2.2491 Mo2-C48=2.8327 Mo2-N93=1.7436 N3-Mo2=1.9161 N3-C4=1.4474 N3-C62=1.4428 C4-Mo2=2.8405 C4-N3=1.4474 C4-C5=1.5316 C4-H20=1.0974 C4-H21=1.1036 C5-C4=1.5316 C5-N6=1.4733 C5-H22=1.0941 C5-H23=1.0969 N6-Mo2=2.1965 N6-C5=1.4733 N6-C7=1.4740 N6-C9=1.4707 C7-N6=1.4740 C7-C8=1.5313 C7-H14=1.0919 C7-H15=1.0960 C8-N1=1.4420 C8-C7=1.5313 C8-H12=1.0989 C8-H13=1.1045 C9-N6=1.4707 C9-C10=1.5351 C9-H18=1.0963 C9-H19=1.0990 C10-C9=1.5351 C10-N11=1.4514 C10-H16=1.0977 C10-H17=1.1016 N11-Mo2=1.9626 N11-C10=1.4514 N11-C48=1.4417 H12-C8=1.0989 H13-C8=1.1045 H14-C7=1.0919 H15-C7=1.0960 H16-C10=1.0977 H17-C10=1.1016 H18-C9=1.0963 H19-C9=1.0990 H20-C4=1.0974 H21-C4=1.1036 H22-C5=1.0941 H23-C5=1.0969 C24-C25=1.5044 C24-H66=1.0868 C24-H67=1.0878 C24-H68=1.0871 C25-C24=1.5044 C25-O26=1.2234 C25-C27=1.4768 O26-C25=1.2234 C27-C25=1.4768 C27-C28=1.3916 C27-C36=1.4088 C28-C27=1.3916 C28-C29=1.4134 C28-H69=1.0815 C29-C28=1.4134 C29-O30=1.2857 C29-C31=1.4271 O30-C29=1.2857 C31-C29=1.4271 C31-C32=1.5188 C31-C35=1.3809 C32-Mo2=2.8659 C32-C31=1.5188 C32-O33=1.3991 C32-C34=1.5854 C32-N93=1.4049 O33-C32=1.3991 O33-H70=1.0127 C34-N1=1.4412 C34-C32=1.5854 C34-H71=1.1005 C34-H72=1.0994 C35-C31=1.3809 C35-C36=1.3883 C35-H73=1.0875 C36-C27=1.4088 C36-C35=1.3883 C36-O37=1.3683 O37-C36=1.3683 O37-H74=0.9677 C38-C39=1.4957 C38-H75=1.0886 C38-H76=1.0873 C38-H77=1.0871 C39-C38=1.4957 C39-O40=1.2305 C39-C41=1.4739 O40-C39=1.2305 C41-C39=1.4739 C41-C42=1.3968 C41-C50=1.4174 C42-C41=1.3968 C42-C43=1.3838 C42-H78=1.0782 C43-C42=1.3838 C43-O44=1.3481 C43-C45=1.4186 O44-C43=1.3481 O44-H79=0.9684 C45-C43=1.4186 C45-C46=1.4496 C45-C49=1.3971 C46-C45=1.4496 C46-O47=1.2373 C46-C48=1.5268 O47-Mo2=2.2491 O47-C46=1.2373 C48-Mo2=2.8327 C48-N11=1.4417 C48-C46=1.5268 C48-H80=1.1011 C48-H81=1.0968 C49-C45=1.3971 C49-C50=1.3896 C49-H82=1.0770 C50-C41=1.4174 C50-C49=1.3896 C50-O51=1.3396 O51-C50=1.3396 O51-H83=0.9898 C52-C53=1.5065 C52-H84=1.0913 C52-H85=1.0864 C52-H86=1.0894 C53-C52=1.5065 C53-O54=1.2146 C53-C55=1.4884 O54-C53=1.2146 C55-C53=1.4884 C55-C56=1.3906 C55-C64=1.4073 C56-C55=1.3906 C56-C57=1.3910 C56-H87=1.0796 C57-C56=1.3910 C57-O58=1.3391 C57-C59=1.4175 O58-C57=1.3391 O58-H88=0.9870 C59-C57=1.4175 C59-C60=1.4638 C59-C63=1.3957 C60-C59=1.4638 C60-O61=1.2309 C60-C62=1.5254 O61-C60=1.2309 C62-N3=1.4428 C62-C60=1.5254 C62-H89=1.0910 C62-H90=1.1028 C63-C59=1.3957 C63-C64=1.3871 C63-H91=1.0802 C64-C55=1.4073 C64-C63=1.3871 C64-O65=1.3542 O65-C64=1.3542 O65-H92=0.9661 H66-C24=1.0868 H67-C24=1.0878 H68-C24=1.0871 H69-C28=1.0815 H70-O33=1.0127 H71-C34=1.1005 H72-C34=1.0994 H73-C35=1.0875 H74-O37=0.9677 H75-C38=1.0886 H76-C38=1.0873 H77-C38=1.0871 H78-C42=1.0782 H79-O44=0.9684 H80-C48=1.1011 H81-C48=1.0968 H82-C49=1.0770 H83-O51=0.9898 H84-C52=1.0913 H85-C52=1.0864 H86-C52=1.0894 H87-C56=1.0796 H88-O58=0.9870 H89-C62=1.0910 H90-C62=1.1028 H91-C63=1.0802 H92-O65=0.9661 N93-Mo2=1.7436 N93-C32=1.4049 C H Rav=1.0923 sigma=0.0077 Rmin=1.0770 Rmax=1.1045 33 C C Rav=1.4490 sigma=0.0589 Rmin=1.3809 Rmax=1.5854 33 N C Rav=1.4489 sigma=0.0196 Rmin=1.4049 Rmax=1.4740 10 O H Rav=0.9820 sigma=0.0167 Rmin=0.9661 Rmax=1.0127 6 O C Rav=1.2975 sigma=0.0643 Rmin=1.2146 Rmax=1.3991 12 Mo C Rav=2.8464 sigma=0.0142 Rmin=2.8327 Rmax=2.8659 3 Mo N Rav=1.9441 sigma=0.1462 Rmin=1.7436 Rmax=2.1965 5 Mo O Rav=2.2491 sigma=0.0000 Rmin=2.2491 Rmax=2.2491 1 selected bond angles (degree) -------------------- C8-N1-Mo2=125.54 C34-N1-Mo2=118.55 C34-N1-C8=114.81 N3-Mo2-N1=100.82 C4-Mo2-N1=105.07 C4-Mo2-N3= 27.62 N6-Mo2-N1= 76.66 N6-Mo2-N3= 80.26 N6-Mo2-C4= 56.31 N11-Mo2-N1=104.28 N11-Mo2-N3=142.09 N11-Mo2-C4=116.74 N11-Mo2-N6= 78.47 C32-Mo2-N1= 57.48 C32-Mo2-N3=108.49 C32-Mo2-C4=134.17 C32-Mo2-N6=134.09 C32-Mo2-N11=108.88 O47-Mo2-N1=176.82 O47-Mo2-N3= 81.59 O47-Mo2-C4= 76.09 O47-Mo2-N6=101.83 O47-Mo2-N11= 72.61 O47-Mo2-C32=123.85 C48-Mo2-N1=124.04 C48-Mo2-N3=134.74 C48-Mo2-C4=120.99 C48-Mo2-N6=102.72 C48-Mo2-N11= 28.22 C48-Mo2-C32=101.20 C48-Mo2-O47= 53.36 N93-Mo2-N1= 79.27 N93-Mo2-N3=106.68 N93-Mo2-C4=134.22 N93-Mo2-N6=155.83 N93-Mo2-N11=105.56 N93-Mo2-C32= 21.79 N93-Mo2-O47=102.09 N93-Mo2-C48= 88.84 C4-N3-Mo2=114.53 C62-N3-Mo2=130.74 C62-N3-C4=114.66 N3-C4-Mo2= 37.86 C5-C4-Mo2= 80.83 C5-C4-N3=106.41 H20-C4-Mo2=148.47 H20-C4-N3=111.73 H20-C4-C5=109.71 H21-C4-Mo2= 95.14 H21-C4-N3=110.37 H21-C4-C5=111.16 H21-C4-H20=107.50 N6-C5-C4=108.80 H22-C5-C4=107.67 H22-C5-N6=108.44 H23-C5-C4=111.85 H23-C5-N6=111.11 H23-C5-H22=108.86 C5-N6-Mo2=108.31 C7-N6-Mo2=110.35 C7-N6-C5=110.61 C9-N6-Mo2=105.77 C9-N6-C5=110.61 C9-N6-C7=111.05 C8-C7-N6=108.34 H14-C7-N6=108.48 H14-C7-C8=108.06 H15-C7-N6=111.15 H15-C7-C8=111.85 H15-C7-H14=108.86 C7-C8-N1=105.79 H12-C8-N1=111.54 H12-C8-C7=110.37 H13-C8-N1=110.14 H13-C8-C7=111.59 H13-C8-H12=107.46 C10-C9-N6=109.01 H18-C9-N6=107.94 H18-C9-C10=108.56 H19-C9-N6=110.85 H19-C9-C10=111.53 H19-C9-H18=108.86 N11-C10-C9=108.31 H16-C10-C9=108.93 H16-C10-N11=111.84 H17-C10-C9=110.56 H17-C10-N11=110.10 H17-C10-H16=107.10 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=288.13 N3-Mo2-N1-C34= 95.51 C4-Mo2-N1-C8=316.15 C4-Mo2-N1-C34=123.53 N6-Mo2-N1-C8= 5.28 N6-Mo2-N1-C34=172.66 N11-Mo2-N1-C8= 79.48 N11-Mo2-N1-C34=246.86 C32-Mo2-N1-C8=182.99 C32-Mo2-N1-C34=350.37 O47-Mo2-N1-C8= 67.25 O47-Mo2-N1-C34=234.63 C48-Mo2-N1-C8=101.77 C48-Mo2-N1-C34=269.15 N93-Mo2-N1-C8=182.99 N93-Mo2-N1-C34=350.36 C4-N3-Mo2-N1=101.88 C4-N3-Mo2-N6= 27.61 C4-N3-Mo2-N11=331.01 C4-N3-Mo2-C32=161.00 C4-N3-Mo2-O47=283.98 C4-N3-Mo2-C48=289.30 C4-N3-Mo2-N93=183.80 C62-N3-Mo2-N1=278.76 C62-N3-Mo2-C4=176.88 C62-N3-Mo2-N6=204.49 C62-N3-Mo2-N11=147.89 C62-N3-Mo2-C32=337.89 C62-N3-Mo2-O47=100.86 C62-N3-Mo2-C48=106.18 C62-N3-Mo2-N93= 0.68 Mo2-C4-N3-C62=182.60 C5-C4-N3-Mo2=310.50 C5-C4-N3-C62=133.10 H20-C4-N3-Mo2=190.78 H20-C4-N3-C62= 13.37 H21-C4-N3-Mo2= 71.21 H21-C4-N3-C62=253.81 N6-C5-C4-Mo2= 18.94 N6-C5-C4-N3= 47.14 N6-C5-C4-H20=168.18 N6-C5-C4-H21=286.94 H22-C5-C4-Mo2=261.61 H22-C5-C4-N3=289.81 H22-C5-C4-H20= 50.85 H22-C5-C4-H21=169.61 H23-C5-C4-Mo2=142.05 H23-C5-C4-N3=170.26 H23-C5-C4-H20=291.29 H23-C5-C4-H21= 50.06 C5-N6-Mo2-N1=256.89 C5-N6-Mo2-N3= 0.56 C5-N6-Mo2-C4= 15.53 C5-N6-Mo2-N11=149.00 C5-N6-Mo2-C32=254.20 C5-N6-Mo2-O47= 79.75 C5-N6-Mo2-C48=134.46 C5-N6-Mo2-N93=251.37 C7-N6-Mo2-N1= 18.10 C7-N6-Mo2-N3=121.78 C7-N6-Mo2-C4=136.74 C7-N6-Mo2-N11=270.21 C7-N6-Mo2-C32= 15.41 C7-N6-Mo2-O47=200.96 C7-N6-Mo2-C48=255.67 C7-N6-Mo2-N93= 12.58 C9-N6-Mo2-N1=138.28 C9-N6-Mo2-N3=241.96 C9-N6-Mo2-C4=256.92 C9-N6-Mo2-N11= 30.39 C9-N6-Mo2-C32=135.59 C9-N6-Mo2-O47=321.15 C9-N6-Mo2-C48= 15.86 C9-N6-Mo2-N93=132.76 Mo2-N6-C5-C4=334.13 Mo2-N6-C5-H22= 90.96 Mo2-N6-C5-H23=210.56 C7-N6-C5-C4=213.08 C7-N6-C5-H22=329.92 C7-N6-C5-H23= 89.52 C9-N6-C5-C4= 89.61 C9-N6-C5-H22=206.45 C9-N6-C5-H23=326.05 C8-C7-N6-Mo2=324.35 C8-C7-N6-C5= 84.18 C8-C7-N6-C9=207.40 H14-C7-N6-Mo2= 81.42 H14-C7-N6-C5=201.25 H14-C7-N6-C9=324.47 H15-C7-N6-Mo2=201.07 H15-C7-N6-C5=320.90 H15-C7-N6-C9= 84.12 C7-C8-N1-Mo2=334.16 C7-C8-N1-C34=166.37 H12-C8-N1-Mo2=214.13 H12-C8-N1-C34= 46.33 H13-C8-N1-Mo2= 94.89 H13-C8-N1-C34=287.10 N1-C8-C7-N6= 37.77 N1-C8-C7-H14=280.43 N1-C8-C7-H15=160.62 H12-C8-C7-N6=158.56 H12-C8-C7-H14= 41.23 H12-C8-C7-H15=281.42 H13-C8-C7-N6=277.98 H13-C8-C7-H14=160.64 H13-C8-C7-H15= 40.84 C10-C9-N6-Mo2=314.81 C10-C9-N6-C5=197.75 C10-C9-N6-C7= 74.53 H18-C9-N6-Mo2= 72.54 H18-C9-N6-C5=315.48 H18-C9-N6-C7=192.26 H19-C9-N6-Mo2=191.68 H19-C9-N6-C5= 74.62 H19-C9-N6-C7=311.40 N11-C10-C9-N6= 38.94 N11-C10-C9-H18=281.60 N11-C10-C9-H19=161.67 H16-C10-C9-N6=160.80 H16-C10-C9-H18= 43.46 H16-C10-C9-H19=283.52 H17-C10-C9-N6=278.23 H17-C10-C9-H18=160.89 H17-C10-C9-H19= 40.95 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 261 : : # atomic orbitals 260 : : # shells 148 : : # electrons 286 : : 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 -164.5349163 -0.164535E+03 0.240E-04 0.14 0.0 T 2 -164.5349163 0.777536E-08 0.498E-04 0.14 20.8 T 3 -164.5349163 -0.218807E-08 0.217E-04 0.14 47.9 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7565222 -20.5860 ... ... ... ... 137 2.0000 -0.3892694 -10.5926 138 2.0000 -0.3865344 -10.5181 139 2.0000 -0.3850038 -10.4765 140 2.0000 -0.3662542 -9.9663 141 2.0000 -0.3638805 -9.9017 142 2.0000 -0.3486962 -9.4885 143 1.8769 -0.3364514 -9.1553 (HOMO) 144 0.1231 -0.3312745 -9.0144 (LUMO) 145 0.0000 -0.3196939 -8.6993 146 -0.2872531 -7.8166 147 -0.2780304 -7.5656 148 -0.2701114 -7.3501 ... ... ... 260 1.7504230 47.6314 ------------------------------------------------------------- HL-Gap 0.0051769 Eh 0.1409 eV Fermi-level -0.3338630 Eh -9.0849 eV SCC (total) 0 d, 0 h, 0 min, 0.071 sec SCC setup ... 0 min, 0.002 sec ( 2.585%) Dispersion ... 0 min, 0.001 sec ( 1.710%) classical contributions ... 0 min, 0.000 sec ( 0.179%) integral evaluation ... 0 min, 0.008 sec ( 11.515%) iterations ... 0 min, 0.028 sec ( 39.160%) molecular gradient ... 0 min, 0.031 sec ( 43.279%) printout ... 0 min, 0.001 sec ( 1.528%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -162.675967850499 Eh :: :: total w/o Gsasa/hb -162.637255981698 Eh :: :: gradient norm 0.000578571325 Eh/a0 :: :: HOMO-LUMO gap 0.140871137442 eV :: ::.................................................:: :: SCC energy -164.534916260224 Eh :: :: -> isotropic ES 0.435975548229 Eh :: :: -> anisotropic ES -0.000030987142 Eh :: :: -> anisotropic XC 0.036995399058 Eh :: :: -> dispersion -0.142060234434 Eh :: :: -> Gsolv -0.095818487527 Eh :: :: -> Gelec -0.057106618725 Eh :: :: -> Gsasa -0.043235748674 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.852080038496 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00058 estimated CPU time 44.50 min estimated wall time 3.71 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 -0.00 0.00 eigval : -3.18 13.02 15.97 18.03 19.76 20.60 eigval : 27.28 34.32 37.65 46.75 50.33 52.81 eigval : 58.64 65.94 71.94 78.64 82.06 92.51 eigval : 95.61 98.60 120.30 134.88 143.67 154.41 eigval : 158.58 161.07 164.32 167.73 175.00 177.17 eigval : 187.10 191.50 198.51 200.34 206.19 209.24 eigval : 215.98 230.81 238.51 241.64 246.50 265.61 eigval : 276.05 283.75 287.71 304.23 310.06 312.44 eigval : 322.59 337.64 340.88 342.94 353.14 357.09 eigval : 361.42 370.93 372.80 380.66 385.19 387.58 eigval : 390.36 396.31 400.28 405.92 408.23 420.74 eigval : 421.16 430.83 439.07 449.47 452.68 456.36 eigval : 458.86 460.87 470.07 472.08 476.94 485.85 eigval : 490.46 500.97 509.97 516.60 528.18 534.90 eigval : 546.12 547.90 557.21 562.84 567.63 572.43 eigval : 580.50 590.17 608.19 617.20 627.79 636.20 eigval : 642.43 643.39 654.51 666.21 681.55 685.60 eigval : 687.37 706.37 712.16 712.34 725.60 726.54 eigval : 736.18 753.44 771.74 789.19 811.90 826.84 eigval : 832.43 842.95 851.22 853.09 854.60 856.69 eigval : 858.87 861.87 863.38 871.69 877.11 914.34 eigval : 933.69 936.29 955.39 956.12 959.90 968.29 eigval : 976.57 980.79 982.00 984.65 986.07 989.82 eigval : 992.26 1012.89 1031.49 1032.40 1035.91 1040.69 eigval : 1048.63 1052.54 1062.61 1064.79 1077.46 1080.51 eigval : 1095.10 1101.24 1116.33 1117.40 1128.73 1129.90 eigval : 1133.55 1140.49 1155.38 1159.77 1164.94 1166.08 eigval : 1167.72 1176.87 1178.90 1181.74 1183.85 1184.52 eigval : 1190.54 1197.33 1202.20 1208.35 1213.17 1223.62 eigval : 1224.69 1226.08 1229.94 1232.83 1234.58 1240.40 eigval : 1250.12 1255.73 1259.84 1262.01 1273.65 1276.15 eigval : 1303.51 1309.04 1313.57 1314.33 1316.59 1320.71 eigval : 1327.69 1331.11 1333.91 1336.56 1341.67 1348.24 eigval : 1357.69 1359.83 1364.87 1368.76 1407.10 1409.72 eigval : 1412.35 1414.53 1438.02 1439.63 1440.99 1441.28 eigval : 1442.07 1443.40 1445.26 1448.37 1451.06 1451.33 eigval : 1454.24 1458.17 1459.71 1476.87 1478.65 1479.51 eigval : 1485.05 1508.36 1511.15 1524.31 1547.48 1574.30 eigval : 1588.97 1596.83 1620.91 1625.92 1656.36 1692.63 eigval : 2539.57 2804.00 2822.80 2841.17 2846.17 2847.75 eigval : 2855.96 2869.76 2887.35 2895.49 2903.17 2908.39 eigval : 2916.24 2919.96 2928.34 2935.36 2961.11 2981.77 eigval : 2984.48 2986.90 2990.88 3010.21 3028.21 3028.76 eigval : 3030.44 3032.16 3035.60 3044.35 3047.37 3055.31 eigval : 3067.45 3078.08 3087.25 3101.16 3111.76 3128.86 eigval : 3458.74 3471.39 3488.92 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7565246 -20.5861 ... ... ... ... 131 2.0000 -0.4128683 -11.2347 132 2.0000 -0.4091133 -11.1325 133 2.0000 -0.4033419 -10.9755 134 2.0000 -0.4000919 -10.8871 135 2.0000 -0.3976375 -10.8203 136 2.0000 -0.3949626 -10.7475 137 2.0000 -0.3892692 -10.5926 138 2.0000 -0.3865341 -10.5181 139 2.0000 -0.3850034 -10.4765 140 2.0000 -0.3662545 -9.9663 141 2.0000 -0.3638807 -9.9017 142 2.0000 -0.3486944 -9.4885 143 1.8767 -0.3364493 -9.1553 (HOMO) 144 0.1233 -0.3312763 -9.0145 (LUMO) 145 0.0000 -0.3196942 -8.6993 146 -0.2872541 -7.8166 147 -0.2780307 -7.5656 148 -0.2701123 -7.3501 149 -0.2693059 -7.3282 150 -0.2642301 -7.1901 151 -0.2430739 -6.6144 152 -0.2403010 -6.5389 153 -0.2132949 -5.8040 154 -0.2075189 -5.6469 ... ... ... 260 1.7504220 47.6314 ------------------------------------------------------------- HL-Gap 0.0051730 Eh 0.1408 eV Fermi-level -0.3338628 Eh -9.0849 eV # Z covCN q C6AA α(0) 1 7 N 2.690 -0.242 26.307 7.618 2 42 Mo 6.283 0.672 353.408 38.665 3 7 N 2.682 -0.263 26.820 7.691 4 6 C 3.952 0.014 20.279 6.399 5 6 C 3.835 -0.018 20.869 6.499 6 7 N 3.542 -0.107 23.328 7.173 7 6 C 3.817 -0.022 20.961 6.516 8 6 C 3.831 0.004 20.492 6.441 9 6 C 3.860 -0.012 20.755 6.479 10 6 C 3.834 0.011 20.363 6.420 11 7 N 2.681 -0.303 27.801 7.831 12 1 H 0.923 0.072 2.062 2.246 13 1 H 0.923 0.065 2.144 2.290 14 1 H 0.924 0.093 1.849 2.126 15 1 H 0.924 0.085 1.927 2.171 16 1 H 0.924 0.056 2.247 2.344 17 1 H 0.923 0.056 2.252 2.347 18 1 H 0.924 0.080 1.982 2.201 19 1 H 0.923 0.074 2.039 2.233 20 1 H 0.924 0.064 2.157 2.297 21 1 H 0.923 0.059 2.209 2.324 22 1 H 0.924 0.088 1.899 2.155 23 1 H 0.924 0.077 2.007 2.216 24 6 C 3.754 -0.137 23.195 6.868 25 6 C 2.821 0.236 23.071 7.870 26 8 O 0.858 -0.445 22.600 6.374 27 6 C 2.961 -0.050 29.249 8.871 28 6 C 2.929 -0.072 29.797 8.952 29 6 C 2.831 0.168 24.385 8.092 30 8 O 0.863 -0.617 26.547 6.908 31 6 C 2.974 -0.059 29.452 8.902 32 6 C 3.895 0.254 16.656 5.802 33 8 O 1.648 -0.522 23.366 6.525 34 6 C 3.918 0.009 20.361 6.413 35 6 C 2.916 -0.087 30.185 9.009 36 6 C 2.842 0.119 25.381 8.256 37 8 O 1.658 -0.402 20.892 6.170 38 6 C 3.754 -0.149 23.437 6.903 39 6 C 2.818 0.240 23.001 7.858 40 8 O 0.858 -0.428 22.247 6.324 41 6 C 2.964 -0.045 29.106 8.849 42 6 C 2.916 -0.070 29.746 8.944 43 6 C 2.842 0.151 24.714 8.147 44 8 O 1.660 -0.370 20.279 6.079 45 6 C 2.965 -0.024 28.608 8.773 46 6 C 2.953 0.221 23.355 7.926 47 8 O 1.542 -0.300 19.075 5.892 48 6 C 3.961 -0.008 20.650 6.457 49 6 C 2.918 -0.063 29.577 8.918 50 6 C 2.841 0.157 24.604 8.129 51 8 O 1.657 -0.397 20.785 6.154 52 6 C 3.753 -0.149 23.448 6.905 53 6 C 2.820 0.240 23.001 7.858 54 8 O 0.858 -0.392 21.525 6.220 55 6 C 2.965 -0.042 29.043 8.840 56 6 C 2.925 -0.052 29.293 8.876 57 6 C 2.842 0.159 24.563 8.122 58 8 O 1.658 -0.387 20.590 6.126 59 6 C 2.964 -0.040 29.000 8.833 60 6 C 2.822 0.228 23.210 7.894 61 8 O 0.858 -0.414 21.954 6.282 62 6 C 3.791 -0.004 20.670 6.475 63 6 C 2.919 -0.048 29.194 8.860 64 6 C 2.841 0.146 24.822 8.165 65 8 O 1.660 -0.398 20.811 6.158 66 1 H 0.925 0.080 1.974 2.197 67 1 H 0.925 0.058 2.227 2.334 68 1 H 0.925 0.082 1.954 2.186 69 1 H 0.925 0.036 2.504 2.475 70 1 H 0.803 0.338 0.618 1.235 71 1 H 0.923 0.061 2.183 2.311 72 1 H 0.923 0.040 2.448 2.447 73 1 H 0.925 0.059 2.208 2.324 74 1 H 0.805 0.319 0.667 1.283 75 1 H 0.925 0.106 1.732 2.058 76 1 H 0.925 0.087 1.910 2.161 77 1 H 0.925 0.073 2.050 2.239 78 1 H 0.926 0.087 1.912 2.162 79 1 H 0.805 0.332 0.632 1.249 80 1 H 0.923 0.095 1.834 2.118 81 1 H 0.924 0.077 2.011 2.218 82 1 H 0.926 0.079 1.990 2.206 83 1 H 0.802 0.350 0.588 1.205 84 1 H 0.924 0.085 1.924 2.169 85 1 H 0.925 0.073 2.048 2.238 86 1 H 0.925 0.092 1.860 2.133 87 1 H 0.926 0.083 1.951 2.184 88 1 H 0.802 0.350 0.588 1.205 89 1 H 0.924 0.080 1.982 2.201 90 1 H 0.923 0.063 2.159 2.298 91 1 H 0.926 0.105 1.744 2.065 92 1 H 0.805 0.330 0.639 1.255 93 7 N 1.800 -0.377 30.684 8.206 Mol. C6AA /au·bohr⁶ : 108626.576556 Mol. C8AA /au·bohr⁸ : 2911099.580936 Mol. α(0) /au : 513.024939 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 3.390 -- 2 Mo 1.109 34 C 1.011 8 C 1.003 2 42 Mo 7.107 -- 93 N 2.004 1 N 1.109 3 N 1.001 11 N 0.925 6 N 0.443 47 O 0.409 34 C 0.116 3 7 N 3.335 -- 4 C 1.004 2 Mo 1.001 62 C 0.997 4 6 C 3.985 -- 3 N 1.004 5 C 0.983 20 H 0.961 21 H 0.933 5 6 C 3.964 -- 4 C 0.983 6 N 0.966 23 H 0.963 22 H 0.953 6 7 N 3.496 -- 9 C 0.966 5 C 0.966 7 C 0.965 2 Mo 0.443 7 6 C 3.962 -- 8 C 0.987 6 N 0.965 15 H 0.963 14 H 0.950 8 6 C 3.981 -- 1 N 1.003 7 C 0.987 12 H 0.954 13 H 0.938 9 6 C 3.965 -- 10 C 0.981 6 N 0.966 19 H 0.963 18 H 0.946 10 6 C 3.986 -- 11 N 1.002 9 C 0.981 16 H 0.960 17 H 0.951 11 7 N 3.220 -- 48 C 1.019 10 C 1.002 2 Mo 0.925 12 1 H 0.993 -- 8 C 0.954 13 1 H 0.994 -- 8 C 0.938 14 1 H 0.991 -- 7 C 0.950 15 1 H 0.991 -- 7 C 0.963 16 1 H 0.996 -- 10 C 0.960 17 1 H 0.996 -- 10 C 0.951 18 1 H 0.993 -- 9 C 0.946 19 1 H 0.993 -- 9 C 0.963 20 1 H 0.995 -- 4 C 0.961 21 1 H 0.995 -- 4 C 0.933 22 1 H 0.992 -- 5 C 0.953 23 1 H 0.993 -- 5 C 0.963 24 6 C 3.994 -- 25 C 1.014 67 H 0.984 66 H 0.957 68 H 0.954 25 6 C 3.916 -- 26 O 1.750 27 C 1.061 24 C 1.014 26 8 O 1.998 -- 25 C 1.750 27 6 C 3.975 -- 28 C 1.408 36 C 1.279 25 C 1.061 28 6 C 3.941 -- 27 C 1.408 29 C 1.265 69 H 0.966 29 6 C 3.952 -- 30 O 1.353 28 C 1.265 31 C 1.216 30 8 O 1.765 -- 29 C 1.353 70 H 0.125 31 6 C 3.943 -- 35 C 1.440 29 C 1.216 32 C 0.951 32 6 C 3.953 -- 93 N 1.032 33 O 0.994 31 C 0.951 34 C 0.868 33 8 O 1.927 -- 32 C 0.994 70 H 0.746 34 6 C 3.973 -- 1 N 1.011 72 H 0.959 71 H 0.943 32 C 0.868 2 Mo 0.116 35 6 C 3.978 -- 31 C 1.440 36 C 1.376 73 H 0.926 36 6 C 3.904 -- 35 C 1.376 27 C 1.279 37 O 1.063 37 8 O 2.089 -- 36 C 1.063 74 H 0.874 38 6 C 3.988 -- 39 C 1.029 77 H 0.981 76 H 0.951 75 H 0.941 39 6 C 3.897 -- 40 O 1.708 41 C 1.071 38 C 1.029 40 8 O 2.032 -- 39 C 1.708 41 6 C 3.956 -- 42 C 1.368 50 C 1.264 39 C 1.071 42 6 C 3.968 -- 43 C 1.403 41 C 1.368 78 H 0.953 43 6 C 3.932 -- 42 C 1.403 45 C 1.245 44 O 1.111 44 8 O 2.156 -- 43 C 1.111 79 H 0.865 45 6 C 3.965 -- 49 C 1.358 43 C 1.245 46 C 1.110 46 6 C 3.856 -- 47 O 1.597 45 C 1.110 48 C 0.949 47 8 O 2.300 -- 46 C 1.597 2 Mo 0.409 48 6 C 3.987 -- 11 N 1.019 46 C 0.949 81 H 0.946 80 H 0.903 49 6 C 3.954 -- 50 C 1.380 45 C 1.358 82 H 0.961 50 6 C 3.947 -- 49 C 1.380 41 C 1.264 51 O 1.145 51 8 O 2.156 -- 50 C 1.145 83 H 0.792 52 6 C 3.990 -- 53 C 1.010 85 H 0.977 86 H 0.960 84 H 0.941 53 6 C 3.920 -- 54 O 1.800 55 C 1.023 52 C 1.010 54 8 O 2.038 -- 53 C 1.800 55 6 C 3.981 -- 56 C 1.402 64 C 1.287 53 C 1.023 56 6 C 3.983 -- 55 C 1.402 57 C 1.359 87 H 0.961 63 C 0.106 57 6 C 3.949 -- 56 C 1.359 59 C 1.264 58 O 1.148 58 8 O 2.166 -- 57 C 1.148 88 H 0.798 59 6 C 3.984 -- 63 C 1.361 57 C 1.264 60 C 1.094 60 6 C 3.916 -- 61 O 1.714 59 C 1.094 62 C 0.959 61 8 O 2.049 -- 60 C 1.714 62 6 C 3.983 -- 3 N 0.997 60 C 0.959 90 H 0.951 89 H 0.937 63 6 C 3.985 -- 64 C 1.391 59 C 1.361 91 H 0.912 56 C 0.106 64 6 C 3.942 -- 63 C 1.391 55 C 1.287 65 O 1.090 65 8 O 2.130 -- 64 C 1.090 92 H 0.857 66 1 H 0.993 -- 24 C 0.957 67 1 H 0.996 -- 24 C 0.984 68 1 H 0.993 -- 24 C 0.954 69 1 H 0.998 -- 28 C 0.966 70 1 H 0.886 -- 33 O 0.746 30 O 0.125 71 1 H 0.994 -- 34 C 0.943 72 1 H 0.997 -- 34 C 0.959 73 1 H 0.995 -- 35 C 0.926 74 1 H 0.898 -- 37 O 0.874 75 1 H 0.987 -- 38 C 0.941 76 1 H 0.991 -- 38 C 0.951 77 1 H 0.994 -- 38 C 0.981 78 1 H 0.992 -- 42 C 0.953 79 1 H 0.889 -- 44 O 0.865 80 1 H 0.985 -- 48 C 0.903 81 1 H 0.992 -- 48 C 0.946 82 1 H 0.993 -- 49 C 0.961 83 1 H 0.877 -- 51 O 0.792 84 1 H 0.992 -- 52 C 0.941 85 1 H 0.995 -- 52 C 0.977 86 1 H 0.991 -- 52 C 0.960 87 1 H 0.992 -- 56 C 0.961 88 1 H 0.877 -- 58 O 0.798 89 1 H 0.993 -- 62 C 0.937 90 1 H 0.993 -- 62 C 0.951 91 1 H 0.988 -- 63 C 0.912 92 1 H 0.891 -- 65 O 0.857 93 7 N 3.372 -- 2 Mo 2.004 32 C 1.032 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 5.784 4.632 7.737 full: 5.826 4.977 8.117 28.374 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -126.732 -59.899 9.995 -26.118 77.327 116.737 q+dip: -129.712 -68.552 10.971 -26.411 85.473 118.740 full: -126.896 -64.569 11.915 -25.665 85.660 114.981 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 829.6823453 center of mass at/Å : -5.4064881 2.7710921 4.9260620 moments of inertia/u·Å² : 0.8098768E+04 0.1160254E+05 0.1486227E+05 rotational constants/cm⁻¹ : 0.2081506E-02 0.1452926E-02 0.1134257E-02 * 84 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9018057 2 42 Mo 3 7 N 1.9160687 3 7 N 4 6 C 1.4473773 4 6 C 5 6 C 1.5316366 5 6 C 6 7 N 1.4733198 6 7 N 7 6 C 1.4739531 1 7 N 8 6 C 1.4420458 7 6 C 8 6 C 1.5313127 6 7 N 9 6 C 1.4707246 9 6 C 10 6 C 1.5351316 2 42 Mo 11 7 N 1.9626267 (max) 10 6 C 11 7 N 1.4513541 8 6 C 12 1 H 1.0988667 8 6 C 13 1 H 1.1045130 7 6 C 14 1 H 1.0918832 7 6 C 15 1 H 1.0959885 10 6 C 16 1 H 1.0976753 10 6 C 17 1 H 1.1015621 9 6 C 18 1 H 1.0962509 9 6 C 19 1 H 1.0989606 4 6 C 20 1 H 1.0973829 4 6 C 21 1 H 1.1035855 5 6 C 22 1 H 1.0940854 5 6 C 23 1 H 1.0968827 25 6 C 26 8 O 1.2233575 27 6 C 28 6 C 1.3915869 28 6 C 29 6 C 1.4133865 29 6 C 31 6 C 1.4270550 32 6 C 33 8 O 1.3991344 1 7 N 34 6 C 1.4412085 31 6 C 35 6 C 1.3809135 27 6 C 36 6 C 1.4088382 35 6 C 36 6 C 1.3883428 36 6 C 37 8 O 1.3682502 39 6 C 40 8 O 1.2304538 41 6 C 42 6 C 1.3967893 42 6 C 43 6 C 1.3838319 43 6 C 44 8 O 1.3480637 43 6 C 45 6 C 1.4185891 46 6 C 47 8 O 1.2372722 11 7 N 48 6 C 1.4416671 45 6 C 49 6 C 1.3970508 41 6 C 50 6 C 1.4174324 49 6 C 50 6 C 1.3896361 50 6 C 51 8 O 1.3396455 53 6 C 54 8 O 1.2146027 55 6 C 56 6 C 1.3905794 56 6 C 57 6 C 1.3909926 57 6 C 58 8 O 1.3390613 57 6 C 59 6 C 1.4174725 60 6 C 61 8 O 1.2308684 3 7 N 62 6 C 1.4427554 59 6 C 63 6 C 1.3957378 55 6 C 64 6 C 1.4073228 63 6 C 64 6 C 1.3870991 64 6 C 65 8 O 1.3541629 24 6 C 66 1 H 1.0867804 24 6 C 67 1 H 1.0878062 24 6 C 68 1 H 1.0870528 28 6 C 69 1 H 1.0814621 34 6 C 71 1 H 1.1004814 34 6 C 72 1 H 1.0993501 35 6 C 73 1 H 1.0874671 37 8 O 74 1 H 0.9677476 38 6 C 75 1 H 1.0886443 38 6 C 76 1 H 1.0873344 38 6 C 77 1 H 1.0871015 42 6 C 78 1 H 1.0782397 44 8 O 79 1 H 0.9683604 48 6 C 80 1 H 1.1010877 48 6 C 81 1 H 1.0968229 49 6 C 82 1 H 1.0769634 51 8 O 83 1 H 0.9898109 52 6 C 84 1 H 1.0913215 52 6 C 85 1 H 1.0863973 52 6 C 86 1 H 1.0893989 56 6 C 87 1 H 1.0796488 58 8 O 88 1 H 0.9869770 62 6 C 89 1 H 1.0910454 62 6 C 90 1 H 1.1028071 63 6 C 91 1 H 1.0801780 65 8 O 92 1 H 0.9661356 (min) 2 42 Mo 93 7 N 1.7436252 32 6 C 93 7 N 1.4048638 * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 33 1.0922736 1.1045130 1.0769634 6 C 6 C 21 1.4190827 1.5351316 1.3809135 6 C 7 N 10 1.4489270 1.4739531 1.4048638 1 H 8 O 5 0.9758063 0.9898109 0.9661356 6 C 8 O 11 1.2986248 1.3991344 1.2146027 7 N 42 Mo 4 1.8810316 1.9626267 1.7436252 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 -0.00 0.00 eigval : -3.18 13.02 15.97 18.03 19.76 20.60 eigval : 27.28 34.32 37.65 46.75 50.33 52.81 eigval : 58.64 65.94 71.94 78.64 82.06 92.51 eigval : 95.61 98.60 120.30 134.88 143.67 154.41 eigval : 158.58 161.07 164.32 167.73 175.00 177.17 eigval : 187.10 191.50 198.51 200.34 206.19 209.24 eigval : 215.98 230.81 238.51 241.64 246.50 265.61 eigval : 276.05 283.75 287.71 304.23 310.06 312.44 eigval : 322.59 337.64 340.88 342.94 353.14 357.09 eigval : 361.42 370.93 372.80 380.66 385.19 387.58 eigval : 390.36 396.31 400.28 405.92 408.23 420.74 eigval : 421.16 430.83 439.07 449.47 452.68 456.36 eigval : 458.86 460.87 470.07 472.08 476.94 485.85 eigval : 490.46 500.97 509.97 516.60 528.18 534.90 eigval : 546.12 547.90 557.21 562.84 567.63 572.43 eigval : 580.50 590.17 608.19 617.20 627.79 636.20 eigval : 642.43 643.39 654.51 666.21 681.55 685.60 eigval : 687.37 706.37 712.16 712.34 725.60 726.54 eigval : 736.18 753.44 771.74 789.19 811.90 826.84 eigval : 832.43 842.95 851.22 853.09 854.60 856.69 eigval : 858.87 861.87 863.38 871.69 877.11 914.34 eigval : 933.69 936.29 955.39 956.12 959.90 968.29 eigval : 976.57 980.79 982.00 984.65 986.07 989.82 eigval : 992.26 1012.89 1031.49 1032.40 1035.91 1040.69 eigval : 1048.63 1052.54 1062.61 1064.79 1077.46 1080.51 eigval : 1095.10 1101.24 1116.33 1117.40 1128.73 1129.90 eigval : 1133.55 1140.49 1155.38 1159.77 1164.94 1166.08 eigval : 1167.72 1176.87 1178.90 1181.74 1183.85 1184.52 eigval : 1190.54 1197.33 1202.20 1208.35 1213.17 1223.62 eigval : 1224.69 1226.08 1229.94 1232.83 1234.58 1240.40 eigval : 1250.12 1255.73 1259.84 1262.01 1273.65 1276.15 eigval : 1303.51 1309.04 1313.57 1314.33 1316.59 1320.71 eigval : 1327.69 1331.11 1333.91 1336.56 1341.67 1348.24 eigval : 1357.69 1359.83 1364.87 1368.76 1407.10 1409.72 eigval : 1412.35 1414.53 1438.02 1439.63 1440.99 1441.28 eigval : 1442.07 1443.40 1445.26 1448.37 1451.06 1451.33 eigval : 1454.24 1458.17 1459.71 1476.87 1478.65 1479.51 eigval : 1485.05 1508.36 1511.15 1524.31 1547.48 1574.30 eigval : 1588.97 1596.83 1620.91 1625.92 1656.36 1692.63 eigval : 2539.57 2804.00 2822.80 2841.17 2846.17 2847.75 eigval : 2855.96 2869.76 2887.35 2895.49 2903.17 2908.39 eigval : 2916.24 2919.96 2928.34 2935.36 2961.11 2981.77 eigval : 2984.48 2986.90 2990.88 3010.21 3028.21 3028.76 eigval : 3030.44 3032.16 3035.60 3044.35 3047.37 3055.31 eigval : 3067.45 3078.08 3087.25 3101.16 3111.76 3128.86 eigval : 3458.74 3471.39 3488.92 reduced masses (amu) 1: 23.01 2: 14.05 3: 13.51 4: 14.73 5: 21.73 6: 24.19 7: 13.39 8: 13.26 9: 14.76 10: 14.23 11: 14.05 12: 14.96 13: 13.79 14: 14.39 15: 13.82 16: 13.33 17: 16.95 18: 13.59 19: 12.04 20: 13.44 21: 14.95 22: 14.02 23: 13.52 24: 14.59 25: 14.39 26: 14.94 27: 23.52 28: 14.92 29: 12.52 30: 12.64 31: 13.87 32: 13.69 33: 15.63 34: 11.27 35: 20.62 36: 9.82 37: 11.80 38: 13.06 39: 16.43 40: 10.25 41: 4.18 42: 13.53 43: 18.84 44: 14.87 45: 2.41 46: 14.52 47: 16.59 48: 14.59 49: 17.04 50: 17.90 51: 13.40 52: 10.82 53: 12.83 54: 25.05 55: 12.94 56: 18.74 57: 18.67 58: 16.27 59: 14.98 60: 16.43 61: 11.15 62: 10.18 63: 12.63 64: 10.79 65: 11.04 66: 8.77 67: 10.25 68: 13.47 69: 20.43 70: 11.66 71: 11.41 72: 11.99 73: 12.14 74: 5.63 75: 10.98 76: 12.12 77: 13.67 78: 6.96 79: 13.56 80: 17.09 81: 11.07 82: 12.62 83: 12.29 84: 12.14 85: 11.88 86: 12.68 87: 13.24 88: 15.06 89: 12.76 90: 14.80 91: 14.56 92: 12.52 93: 11.70 94: 11.44 95: 11.01 96: 10.84 97: 11.31 98: 9.97 99: 10.50 100: 11.28 101: 11.54 102: 10.69 103: 10.87 104: 10.87 105: 11.16 106: 11.01 107: 12.24 108: 11.18 109: 10.64 110: 11.28 111: 4.16 112: 10.41 113: 11.76 114: 11.43 115: 2.53 116: 10.91 117: 11.61 118: 6.93 119: 14.22 120: 11.68 121: 4.52 122: 4.46 123: 10.20 124: 3.28 125: 3.77 126: 8.14 127: 5.12 128: 6.26 129: 4.18 130: 7.07 131: 3.22 132: 7.81 133: 9.06 134: 10.71 135: 10.19 136: 9.80 137: 8.94 138: 7.63 139: 7.70 140: 7.76 141: 8.32 142: 5.99 143: 6.40 144: 8.57 145: 8.56 146: 6.68 147: 9.01 148: 7.46 149: 7.90 150: 7.33 151: 7.90 152: 8.10 153: 8.17 154: 8.89 155: 8.28 156: 9.71 157: 6.64 158: 6.29 159: 6.29 160: 4.94 161: 10.14 162: 6.92 163: 5.74 164: 5.86 165: 7.37 166: 9.92 167: 4.48 168: 5.42 169: 5.88 170: 8.14 171: 7.88 172: 6.90 173: 10.57 174: 6.00 175: 8.08 176: 7.38 177: 9.24 178: 8.51 179: 5.35 180: 6.20 181: 7.94 182: 4.85 183: 5.67 184: 5.12 185: 6.15 186: 4.49 187: 6.61 188: 9.29 189: 6.79 190: 5.07 191: 5.03 192: 5.47 193: 9.23 194: 5.93 195: 4.61 196: 4.16 197: 11.88 198: 11.40 199: 4.24 200: 7.62 201: 3.97 202: 3.74 203: 11.37 204: 11.10 205: 3.55 206: 3.57 207: 3.12 208: 8.80 209: 7.57 210: 9.72 211: 8.13 212: 10.85 213: 6.36 214: 4.38 215: 2.42 216: 2.64 217: 2.41 218: 1.88 219: 1.64 220: 2.55 221: 5.35 222: 4.73 223: 1.97 224: 2.14 225: 2.21 226: 1.93 227: 2.02 228: 9.91 229: 2.41 230: 11.10 231: 11.28 232: 11.56 233: 11.93 234: 12.11 235: 11.73 236: 11.84 237: 12.92 238: 12.88 239: 13.20 240: 13.43 241: 2.10 242: 1.80 243: 1.77 244: 1.80 245: 1.83 246: 1.86 247: 1.75 248: 1.45 249: 1.62 250: 1.74 251: 1.69 252: 1.63 253: 1.69 254: 1.72 255: 1.75 256: 1.72 257: 1.73 258: 1.74 259: 1.73 260: 1.79 261: 1.81 262: 1.90 263: 1.95 264: 1.59 265: 1.44 266: 1.94 267: 1.34 268: 1.88 269: 1.80 270: 1.78 271: 1.89 272: 1.81 273: 1.83 274: 1.83 275: 1.83 276: 1.83 277: 1.86 278: 1.86 279: 1.85 IR intensities (km·mol⁻¹) 1: 32.70 2: 13.49 3: 25.55 4: 2.64 5: 12.10 6: 2.54 7: 1.33 8: 1.45 9: 67.17 10: 0.33 11: 7.49 12: 6.07 13:165.19 14: 43.74 15: 0.56 16:100.28 17: 45.96 18: 2.02 19: 48.16 20: 2.99 21: 11.83 22: 49.95 23: 20.09 24: 16.62 25: 16.91 26: 38.44 27: 2.81 28: 4.80 29:156.62 30: 9.11 31: 51.05 32:181.30 33: 9.29 34: 4.14 35: 15.06 36: 97.39 37: 43.80 38:108.27 39:152.06 40: 66.09 41:230.43 42: 0.22 43: 12.44 44: 68.04 45:310.46 46: 59.33 47: 9.64 48: 27.72 49: 1.34 50: 14.06 51: 4.21 52: 4.92 53: 0.89 54: 4.81 55: 5.36 56: 37.50 57: 51.29 58: 9.74 59: 22.79 60: 42.25 61: 18.68 62: 28.70 63: 2.66 64: 31.80 65: 42.81 66: 54.99 67: 12.70 68: 79.74 69: 3.12 70: 7.83 71: 23.45 72:115.31 73: 74.26 74: 35.06 75: 51.08 76: 10.56 77: 24.54 78: 85.43 79: 9.33 80: 94.22 81:110.92 82: 22.01 83: 29.51 84: 4.96 85: 22.77 86: 17.62 87: 54.11 88: 50.65 89: 68.46 90: 18.83 91: 9.39 92: 75.35 93: 57.04 94: 1.23 95: 78.33 96: 22.26 97: 23.17 98: 50.52 99: 39.40 100: 20.48 101:103.23 102: 40.73 103: 9.00 104: 12.03 105:173.39 106: 19.91 107: 13.75 108: 51.33 109: 13.81 110: 3.54 111:273.50 112: 64.33 113: 37.96 114: 50.09 115:268.71 116:125.94 117: 51.30 118: 28.35 119:104.96 120: 83.68 121: 39.60 122:191.38 123:156.27 124:212.27 125: 43.71 126:130.08 127:170.12 128: 52.20 129:315.22 130:341.44 131: 16.75 132: 19.32 133:146.75 134: 92.61 135: 39.72 136: 57.49 137: 42.40 138:287.07 139: 21.37 140:****** 141: 96.81 142: 56.81 143: 86.06 144:174.71 145: 30.75 146: 27.73 147:125.55 148: 36.00 149:206.96 150: 49.14 151: 76.45 152:137.30 153:170.31 154: 51.09 155:754.34 156: 66.26 157:577.22 158:****** 159:107.45 160:257.39 161:163.85 162:107.95 163:227.63 164:314.76 165:569.76 166: 20.14 167:861.28 168:399.06 169:234.87 170:205.82 171:100.50 172:****** 173:382.30 174:121.60 175:****** 176:381.84 177:539.62 178:130.04 179: 29.44 180:437.97 181:353.63 182: 55.37 183:308.52 184:308.94 185:204.81 186: 64.19 187:275.39 188:****** 189:155.28 190:826.61 191:264.47 192: 27.03 193:795.40 194:102.39 195: 56.55 196: 42.06 197: 78.23 198: 11.74 199: 37.79 200:****** 201: 69.87 202: 10.35 203: 99.49 204: 67.21 205: 74.12 206: 66.17 207: 54.02 208:250.75 209: 50.52 210:513.79 211:159.93 212:741.12 213: 59.77 214:****** 215:128.38 216:247.17 217: 95.83 218:137.27 219:132.59 220:247.84 221: 93.12 222: 75.27 223: 32.52 224:526.40 225:804.51 226: 43.64 227: 3.03 228:362.97 229:353.57 230:601.74 231: 29.04 232: 35.26 233:****** 234:****** 235: 26.05 236: 46.37 237:****** 238:****** 239:****** 240:445.69 241:****** 242:229.81 243: 27.57 244: 96.74 245:189.97 246:343.67 247:164.87 248:237.95 249:409.03 250: 42.71 251: 19.07 252: 80.03 253: 11.05 254:250.98 255:739.95 256: 27.21 257: 7.68 258: 24.13 259: 42.36 260: 3.69 261: 30.43 262:638.28 263:293.95 264: 69.08 265: 10.22 266: 2.96 267: 43.98 268:310.61 269: 6.27 270: 24.91 271:445.69 272: 86.51 273: 30.02 274: 24.99 275: 21.25 276:110.61 277:259.76 278:199.23 279:241.94 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo inverting freq 1 3.1819505843331801 ................................................... : SETUP : :.................................................: : # frequencies 273 : : # imaginary freq. 0 : : linear? false : : only rotor calc. false : : symmetry c1 : : rotational number 1 : : scaling factor 1.0000000 : : rotor cutoff 50.0000000 cm⁻¹ : : imag. cutoff -20.0000000 cm⁻¹ : :.................................................: mode ω/cm⁻¹ T·S(HO)/kcal·mol⁻¹ T·S(FR)/kcal·mol⁻¹ T·S(vib) ------------------------------------------------------------------------ 1 3.18 -3.06689 ( 0.00%) -1.87242 (100.00%) -1.87244 2 13.02 -2.23196 ( 0.46%) -1.45502 ( 99.54%) -1.45858 3 15.97 -2.11135 ( 1.03%) -1.39469 ( 98.97%) -1.40207 4 18.03 -2.03940 ( 1.66%) -1.35870 ( 98.34%) -1.37001 5 19.76 -1.98504 ( 2.38%) -1.33150 ( 97.62%) -1.34707 6 20.60 -1.96047 ( 2.80%) -1.31921 ( 97.20%) -1.33717 7 27.28 -1.79417 ( 8.14%) -1.23597 ( 91.86%) -1.28144 8 34.32 -1.65855 ( 18.16%) -1.16804 ( 81.84%) -1.25712 9 37.65 -1.60370 ( 24.34%) -1.14055 ( 75.66%) -1.25326 10 46.75 -1.47596 ( 43.32%) -1.07646 ( 56.68%) -1.24951 11 50.33 -1.43238 ( 50.66%) -1.05457 ( 49.34%) -1.24599 12 52.81 -1.40402 ( 55.46%) -1.04032 ( 44.54%) -1.24201 13 58.64 -1.34241 ( 65.42%) -1.00933 ( 34.58%) -1.22723 14 65.94 -1.27340 ( 75.16%) -0.97456 ( 24.84%) -1.19916 15 71.94 -1.22232 ( 81.08%) -0.94879 ( 18.92%) -1.17056 16 78.64 -1.17013 ( 85.95%) -0.92240 ( 14.05%) -1.13533 17 82.06 -1.14516 ( 87.89%) -0.90976 ( 12.11%) -1.11665 18 92.51 -1.07518 ( 92.14%) -0.87426 ( 7.86%) -1.05939 19 95.61 -1.05601 ( 93.04%) -0.86450 ( 6.96%) -1.04268 20 98.60 -1.03811 ( 93.80%) -0.85539 ( 6.20%) -1.02677 21 120.30 -0.92291 ( 97.10%) -0.79644 ( 2.90%) -0.91925 22 134.88 -0.85725 ( 98.15%) -0.76256 ( 1.85%) -0.85549 23 143.67 -0.82123 ( 98.55%) -0.74387 ( 1.45%) -0.82012 24 154.41 -0.78029 ( 98.91%) -0.72250 ( 1.09%) -0.77967 25 158.58 -0.76526 ( 99.02%) -0.71462 ( 0.98%) -0.76477 26 161.07 -0.75646 ( 99.08%) -0.71000 ( 0.92%) -0.75603 27 164.32 -0.74520 ( 99.15%) -0.70407 ( 0.85%) -0.74485 28 167.73 -0.73367 ( 99.22%) -0.69799 ( 0.78%) -0.73339 29 175.00 -0.70992 ( 99.34%) -0.68543 ( 0.66%) -0.70976 30 177.17 -0.70305 ( 99.37%) -0.68178 ( 0.63%) -0.70291 31 187.10 -0.67272 ( 99.49%) -0.66561 ( 0.51%) -0.67269 32 191.50 -0.65987 ( 99.54%) -0.65873 ( 0.46%) -0.65987 33 198.51 -0.64009 ( 99.60%) -0.64809 ( 0.40%) -0.64012 34 200.34 -0.63504 ( 99.61%) -0.64536 ( 0.39%) -0.63508 35 206.19 -0.61930 ( 99.66%) -0.63684 ( 0.34%) -0.61936 36 209.24 -0.61130 ( 99.67%) -0.63249 ( 0.33%) -0.61137 37 215.98 -0.59407 ( 99.71%) -0.62310 ( 0.29%) -0.59415 38 230.81 -0.55833 ( 99.78%) -0.60342 ( 0.22%) -0.55842 39 238.51 -0.54082 ( 99.81%) -0.59370 ( 0.19%) -0.54092 40 241.64 -0.53392 ( 99.82%) -0.58984 ( 0.18%) -0.53402 41 246.50 -0.52339 ( 99.83%) -0.58394 ( 0.17%) -0.52349 42 265.61 -0.48437 ( 99.87%) -0.56182 ( 0.13%) -0.48447 43 276.05 -0.46452 ( 99.89%) -0.55040 ( 0.11%) -0.46461 44 283.75 -0.45049 ( 99.90%) -0.54225 ( 0.10%) -0.45058 45 287.71 -0.44347 ( 99.91%) -0.53815 ( 0.09%) -0.44356 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.452E+25 30774.950 185.079 193.236 ROT 0.903E+08 888.752 2.981 39.384 INT 0.408E+33 31663.703 188.060 232.620 TR 0.231E+29 1481.254 4.968 46.004 TOT 33144.9567 193.0285 278.6246 1165.7652 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.528199E-01 0.749150E+00 0.132384E+00 0.616766E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -162.059201632803 Eh :: ::.................................................:: :: total energy -162.675967853334 Eh :: :: zero point energy 0.696329897990 Eh :: :: G(RRHO) w/o ZPVE -0.079563677459 Eh :: :: G(RRHO) contrib. 0.616766220531 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -162.675967853334 Eh | | TOTAL ENTHALPY -161.926818104676 Eh | | TOTAL FREE ENERGY -162.059201632803 Eh | | GRADIENT NORM 0.000584453313 Eh/α | | HOMO-LUMO GAP 0.140765748127 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:27:41.802 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 32.057 sec * cpu-time: 0 d, 0 h, 6 min, 17.050 sec * ratio c/w: 11.762 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.214 sec * cpu-time: 0 d, 0 h, 0 min, 2.536 sec * ratio c/w: 11.850 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 13.855 sec * cpu-time: 0 d, 0 h, 2 min, 46.127 sec * ratio c/w: 11.990 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 17.679 sec * cpu-time: 0 d, 0 h, 3 min, 25.860 sec * ratio c/w: 11.644 speedup