----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 09:45:51.675 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 1 --ohess -- orca.xyz hostname : node069 coordinate file : orca.xyz omp threads : 8 molecular fragmentation (1/2 indicates fragments): 111111111111211111111111111111111111111111111111111111111111111111111111 1111111111111111111111111111 # atoms in fragment 1/2: 99 1 fragment masses (1/2) : 869.78 1.01 CMA distance (Bohr) : 10.316 constraining FC (au) : 0.0500 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 280 : : # atomic orbitals 279 : : # shells 159 : : # electrons 299 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? true : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -168.2860093 -0.168286E+03 0.446E-05 0.06 0.0 T 2 -168.2860093 0.590160E-08 0.280E-04 0.06 35.7 T 3 -168.2860093 -0.514586E-08 0.162E-04 0.06 61.7 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7971939 -21.6927 ... ... ... ... 144 2.0000 -0.4219420 -11.4816 145 2.0000 -0.4178882 -11.3713 146 2.0000 -0.4110111 -11.1842 147 2.0000 -0.4106433 -11.1742 148 2.0000 -0.4058081 -11.0426 149 2.0000 -0.3979750 -10.8295 150 0.7056 -0.3549235 -9.6580 (HOMO) 151 0.1751 -0.3526206 -9.5953 (LUMO) 152 0.1194 -0.3521947 -9.5837 153 0.0000 -0.3421550 -9.3105 154 -0.3057824 -8.3208 155 -0.3038579 -8.2684 ... ... ... 279 1.4009078 38.1206 ------------------------------------------------------------- HL-Gap 0.0023029 Eh 0.0627 eV Fermi-level -0.3653034 Eh -9.9404 eV SCC (total) 0 d, 0 h, 0 min, 0.106 sec SCC setup ... 0 min, 0.003 sec ( 2.499%) Dispersion ... 0 min, 0.002 sec ( 1.851%) classical contributions ... 0 min, 0.000 sec ( 0.325%) integral evaluation ... 0 min, 0.015 sec ( 14.357%) iterations ... 0 min, 0.038 sec ( 36.060%) molecular gradient ... 0 min, 0.047 sec ( 43.999%) printout ... 0 min, 0.001 sec ( 0.881%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -166.282495896785 Eh :: :: total w/o Gsasa/hb -166.235867572331 Eh :: :: gradient norm 0.100121716676 Eh/a0 :: :: HOMO-LUMO gap 0.062665573917 eV :: ::.................................................:: :: SCC energy -168.286009256726 Eh :: :: -> isotropic ES 0.317368384711 Eh :: :: -> anisotropic ES -0.006258147465 Eh :: :: -> anisotropic XC 0.102218594817 Eh :: :: -> dispersion -0.148442681693 Eh :: :: -> Gsolv -0.097696611021 Eh :: :: -> Gelec -0.051068286567 Eh :: :: -> Gsasa -0.051152204326 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.995202033934 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000001103248 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 300 : : ANC micro-cycles 20 : : degrees of freedom 294 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9848785395974041E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010071 0.010143 0.010268 0.010333 0.010432 0.010587 0.010613 0.010722 0.010938 0.011014 0.011189 Highest eigenvalues 2.130735 2.132709 2.139635 2.299639 2.308529 2.316463 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -168.2860093 -0.168286E+03 0.588E-05 0.06 0.0 T 2 -168.2860092 0.317636E-07 0.765E-04 0.06 13.1 T 3 -168.2860093 -0.277929E-07 0.152E-04 0.06 65.8 T SCC iter. ... 0 min, 0.032 sec gradient ... 0 min, 0.046 sec * total energy : -166.2824959 Eh change 0.3564537E-08 Eh gradient norm : 0.1001204 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4094008 α lambda -0.2545017E-01 maximum displ.: 0.1299974 α in ANC's #69, #153, #132, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -168.3276387 -0.168328E+03 0.144E+00 0.04 0.0 T 2 -167.6622612 0.665377E+00 0.638E+00 1.32 1.0 T 3 -168.3420224 -0.679761E+00 0.135E+00 0.52 1.0 T 4 -168.3757559 -0.337335E-01 0.784E-01 0.12 1.0 T 5 -168.3762919 -0.535921E-03 0.751E-01 0.04 1.0 T 6 -168.3861737 -0.988180E-02 0.257E-01 0.01 1.0 T 7 -168.3910284 -0.485470E-02 0.119E-01 0.05 1.0 T 8 -168.3926768 -0.164849E-02 0.115E-01 0.05 1.0 T 9 -168.3923918 0.285018E-03 0.939E-02 0.03 1.0 T 10 -168.3916688 0.722986E-03 0.223E-01 0.07 1.0 T 11 -168.3930137 -0.134489E-02 0.103E-02 0.05 1.0 T 12 -168.3929784 0.353328E-04 0.337E-02 0.05 1.0 T 13 -168.3930163 -0.379048E-04 0.110E-02 0.05 1.0 T 14 -168.3930236 -0.730479E-05 0.575E-03 0.05 1.7 T 15 -168.3930248 -0.123717E-05 0.849E-04 0.05 11.8 T 16 -168.3930243 0.519499E-06 0.435E-03 0.05 2.3 T 17 -168.3930248 -0.516228E-06 0.657E-04 0.05 15.2 T 18 -168.3930249 -0.143139E-07 0.379E-04 0.05 26.4 T SCC iter. ... 0 min, 0.200 sec gradient ... 0 min, 0.048 sec * total energy : -166.3009862 Eh change -0.1849033E-01 Eh gradient norm : 0.0489361 Eh/α predicted -0.1486106E-01 ( -19.63%) displ. norm : 0.4633759 α lambda -0.1235132E-01 maximum displ.: 0.1209189 α in ANC's #69, #34, #62, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -168.4049279 -0.168405E+03 0.129E+00 0.05 0.0 T 2 -168.0653655 0.339562E+00 0.521E+00 1.17 1.0 T 3 -168.3892885 -0.323923E+00 0.155E+00 0.37 1.0 T 4 -168.4095019 -0.202134E-01 0.924E-01 0.12 1.0 T 5 -168.4512050 -0.417030E-01 0.194E-01 0.05 1.0 T 6 -168.4382368 0.129682E-01 0.819E-01 0.02 1.0 T 7 -168.4467298 -0.849306E-02 0.600E-01 0.02 1.0 T 8 -168.4484650 -0.173520E-02 0.562E-01 0.07 1.0 T 9 -168.4544864 -0.602137E-02 0.213E-01 0.01 1.0 T 10 -168.4566569 -0.217051E-02 0.545E-02 0.03 1.0 T 11 -168.4567618 -0.104858E-03 0.202E-02 0.03 1.0 T 12 -168.4567660 -0.420549E-05 0.185E-02 0.04 1.0 T 13 -168.4567635 0.249224E-05 0.201E-02 0.03 1.0 T 14 -168.4567580 0.549559E-05 0.240E-02 0.03 1.0 T 15 -168.4567730 -0.150068E-04 0.100E-02 0.03 1.0 T 16 -168.4567749 -0.191978E-05 0.522E-03 0.03 1.9 T 17 -168.4567756 -0.714703E-06 0.152E-03 0.03 6.6 T 18 -168.4567757 -0.796631E-07 0.436E-04 0.03 22.9 T 19 -168.4567757 -0.459775E-08 0.214E-04 0.03 46.7 T SCC iter. ... 0 min, 0.192 sec gradient ... 0 min, 0.048 sec * total energy : -166.3092641 Eh change -0.8277908E-02 Eh gradient norm : 0.0312606 Eh/α predicted -0.7501685E-02 ( -9.38%) displ. norm : 0.4413265 α lambda -0.4911134E-02 maximum displ.: 0.1226652 α in ANC's #37, #34, #36, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -168.4354841 -0.168435E+03 0.107E+00 0.05 0.0 T 2 -168.2445393 0.190945E+00 0.425E+00 0.94 1.0 T 3 -168.3919059 -0.147367E+00 0.171E+00 0.27 1.0 T 4 -168.4173292 -0.254234E-01 0.953E-01 0.18 1.0 T 5 -168.4554648 -0.381355E-01 0.453E-01 0.06 1.0 T 6 -168.4693242 -0.138594E-01 0.919E-02 0.03 1.0 T 7 -168.4614859 0.783826E-02 0.519E-01 0.02 1.0 T 8 -168.4616205 -0.134587E-03 0.540E-01 0.06 1.0 T 9 -168.4690307 -0.741019E-02 0.948E-02 0.03 1.0 T 10 -168.4693890 -0.358288E-03 0.483E-02 0.02 1.0 T 11 -168.4694009 -0.119510E-04 0.355E-02 0.03 1.0 T 12 -168.4694275 -0.265673E-04 0.299E-02 0.03 1.0 T 13 -168.4694448 -0.172996E-04 0.144E-02 0.03 1.0 T 14 -168.4694509 -0.611231E-05 0.632E-03 0.03 1.6 T 15 -168.4694518 -0.922258E-06 0.244E-03 0.03 4.1 T 16 -168.4694518 0.514605E-07 0.246E-03 0.03 4.1 T 17 -168.4694520 -0.200494E-06 0.606E-04 0.03 16.5 T 18 -168.4694520 -0.620187E-08 0.432E-04 0.03 23.2 T SCC iter. ... 0 min, 0.198 sec gradient ... 0 min, 0.046 sec * total energy : -166.3130368 Eh change -0.3772711E-02 Eh gradient norm : 0.0284466 Eh/α predicted -0.2933865E-02 ( -22.23%) displ. norm : 0.5284578 α lambda -0.4136328E-02 maximum displ.: 0.1456807 α in ANC's #36, #32, #37, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -168.4414674 -0.168441E+03 0.874E-01 0.06 0.0 T 2 -168.2667932 0.174674E+00 0.388E+00 0.64 1.0 T 3 -168.4114110 -0.144618E+00 0.135E+00 0.09 1.0 T 4 -168.4344021 -0.229911E-01 0.731E-01 0.10 1.0 T 5 -168.4556902 -0.212880E-01 0.423E-01 0.04 1.0 T 6 -168.4640951 -0.840494E-02 0.170E-01 0.03 1.0 T 7 -168.4591696 0.492554E-02 0.417E-01 0.04 1.0 T 8 -168.4650153 -0.584569E-02 0.839E-02 0.03 1.0 T 9 -168.4636236 0.139162E-02 0.261E-01 0.03 1.0 T 10 -168.4651808 -0.155720E-02 0.609E-02 0.02 1.0 T 11 -168.4653433 -0.162442E-03 0.509E-03 0.02 2.0 T 12 -168.4653220 0.212364E-04 0.243E-02 0.03 1.0 T 13 -168.4653434 -0.213803E-04 0.204E-03 0.02 4.9 T 14 -168.4653405 0.288008E-05 0.105E-02 0.02 1.0 T 15 -168.4653434 -0.286636E-05 0.106E-03 0.02 9.4 T 16 -168.4653436 -0.175397E-06 0.930E-04 0.02 10.7 T 17 -168.4653436 -0.304021E-07 0.191E-04 0.02 52.4 T SCC iter. ... 0 min, 0.175 sec gradient ... 0 min, 0.048 sec * total energy : -166.3161509 Eh change -0.3114013E-02 Eh gradient norm : 0.0250479 Eh/α predicted -0.2645744E-02 ( -15.04%) displ. norm : 0.5133476 α lambda -0.2871892E-02 maximum displ.: 0.1481314 α in ANC's #32, #13, #36, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -168.4440726 -0.168444E+03 0.657E-01 0.06 0.0 T 2 -168.2842934 0.159779E+00 0.345E+00 0.43 1.0 T 3 -168.4244540 -0.140161E+00 0.526E-01 0.07 1.0 T 4 -168.4352258 -0.107717E-01 0.958E-01 0.06 1.0 T 5 -168.4477934 -0.125676E-01 0.607E-01 0.04 1.0 T 6 -168.4534620 -0.566854E-02 0.428E-01 0.02 1.0 T 7 -168.4576587 -0.419672E-02 0.359E-02 0.02 1.0 T 8 -168.4573769 0.281814E-03 0.775E-02 0.03 1.0 T 9 -168.4576397 -0.262831E-03 0.366E-02 0.03 1.0 T 10 -168.4576698 -0.301181E-04 0.136E-02 0.02 1.0 T 11 -168.4576756 -0.574651E-05 0.110E-02 0.03 1.0 T 12 -168.4576776 -0.198683E-05 0.214E-03 0.02 4.7 T 13 -168.4576776 -0.431171E-07 0.520E-03 0.03 1.9 T 14 -168.4576772 0.426388E-06 0.559E-03 0.03 1.8 T 15 -168.4576782 -0.103961E-05 0.152E-03 0.03 6.6 T 16 -168.4576783 -0.283562E-07 0.858E-04 0.03 11.7 T 17 -168.4576782 0.466278E-08 0.948E-04 0.03 10.6 T SCC iter. ... 0 min, 0.177 sec gradient ... 0 min, 0.045 sec * total energy : -166.3184309 Eh change -0.2280002E-02 Eh gradient norm : 0.0243493 Eh/α predicted -0.1814358E-02 ( -20.42%) displ. norm : 0.5805427 α lambda -0.2871847E-02 maximum displ.: 0.1733625 α in ANC's #32, #13, #17, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -168.4441166 -0.168444E+03 0.482E-01 0.08 0.0 T 2 -168.3034919 0.140625E+00 0.296E+00 0.16 1.0 T 3 -168.3975774 -0.940855E-01 0.566E-01 0.19 1.0 T 4 -168.4513771 -0.537998E-01 0.264E-01 0.04 1.0 T 5 -168.4515870 -0.209930E-03 0.256E-01 0.04 1.0 T 6 -168.4535423 -0.195526E-02 0.410E-02 0.03 1.0 T 7 -168.4532567 0.285620E-03 0.115E-01 0.03 1.0 T 8 -168.4534738 -0.217084E-03 0.369E-02 0.03 1.0 T 9 -168.4535612 -0.874438E-04 0.101E-02 0.03 1.0 T 10 -168.4535694 -0.818275E-05 0.111E-02 0.03 1.0 T 11 -168.4535686 0.748449E-06 0.900E-03 0.03 1.1 T 12 -168.4535661 0.250431E-05 0.104E-02 0.03 1.0 T 13 -168.4535720 -0.585578E-05 0.110E-03 0.03 9.1 T 14 -168.4535720 0.578942E-08 0.136E-03 0.03 7.3 T 15 -168.4535719 0.525048E-07 0.144E-03 0.03 6.9 T 16 -168.4535720 -0.979384E-07 0.110E-04 0.03 90.6 T 17 -168.4535720 0.464792E-08 0.270E-04 0.03 37.1 T SCC iter. ... 0 min, 0.178 sec gradient ... 0 min, 0.047 sec * total energy : -166.3209878 Eh change -0.2556925E-02 Eh gradient norm : 0.0275900 Eh/α predicted -0.1919873E-02 ( -24.91%) displ. norm : 0.7784820 α lambda -0.4518101E-02 maximum displ.: 0.2291501 α in ANC's #32, #13, #17, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -168.4451265 -0.168445E+03 0.364E-01 0.14 0.0 T 2 -168.3669158 0.782108E-01 0.794E-01 0.27 1.0 T 3 -168.4454066 -0.784909E-01 0.238E-01 0.14 1.0 T 4 -168.4305771 0.148295E-01 0.344E-01 0.05 1.0 T 5 -168.4484502 -0.178731E-01 0.183E-01 0.12 1.0 T 6 -168.4525172 -0.406694E-02 0.107E-01 0.08 1.0 T 7 -168.4535933 -0.107608E-02 0.530E-02 0.06 1.0 T 8 -168.4540709 -0.477686E-03 0.132E-02 0.05 1.0 T 9 -168.4540324 0.385675E-04 0.154E-02 0.04 1.0 T 10 -168.4540716 -0.392030E-04 0.495E-03 0.04 2.0 T 11 -168.4540709 0.666762E-06 0.437E-03 0.05 2.3 T 12 -168.4540739 -0.297097E-05 0.167E-03 0.05 6.0 T 13 -168.4540726 0.126981E-05 0.274E-03 0.05 3.7 T 14 -168.4540741 -0.150485E-05 0.426E-04 0.05 23.5 T 15 -168.4540741 -0.218645E-08 0.160E-04 0.05 62.4 T 16 -168.4540741 0.444174E-09 0.173E-04 0.05 58.0 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.046 sec * total energy : -166.3259460 Eh change -0.4958210E-02 Eh gradient norm : 0.0437529 Eh/α predicted -0.3628131E-02 ( -26.83%) displ. norm : 0.7062168 α lambda -0.5903396E-02 maximum displ.: 0.2150834 α in ANC's #32, #25, #17, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -168.4519439 -0.168452E+03 0.282E-01 0.18 0.0 T 2 -168.3608970 0.910468E-01 0.689E-01 0.38 1.0 T 3 -168.4499732 -0.890761E-01 0.247E-01 0.23 1.0 T 4 -168.4553447 -0.537154E-02 0.179E-01 0.12 1.0 T 5 -168.4575202 -0.217549E-02 0.690E-02 0.08 1.0 T 6 -168.4577717 -0.251488E-03 0.526E-02 0.05 1.0 T 7 -168.4579779 -0.206183E-03 0.210E-02 0.06 1.0 T 8 -168.4580070 -0.291449E-04 0.138E-02 0.07 1.0 T 9 -168.4580237 -0.166481E-04 0.553E-03 0.07 1.8 T 10 -168.4580167 0.692665E-05 0.796E-03 0.06 1.3 T 11 -168.4580255 -0.876029E-05 0.311E-03 0.06 3.2 T 12 -168.4580267 -0.122418E-05 0.683E-04 0.07 14.6 T 13 -168.4580267 0.120428E-08 0.495E-04 0.07 20.2 T 14 -168.4580267 -0.788134E-10 0.431E-04 0.07 23.2 T SCC iter. ... 0 min, 0.150 sec gradient ... 0 min, 0.047 sec * total energy : -166.3309707 Eh change -0.5024742E-02 Eh gradient norm : 0.0552348 Eh/α predicted -0.4423838E-02 ( -11.96%) displ. norm : 0.5536561 α lambda -0.1370404E-01 maximum displ.: 0.2244112 α in ANC's #250, #25, #37, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -168.5140857 -0.168514E+03 0.486E-01 0.25 0.0 T 2 -168.3971649 0.116921E+00 0.123E+00 0.19 1.0 T 3 -168.5145293 -0.117364E+00 0.291E-01 0.48 1.0 T 4 -168.5192041 -0.467485E-02 0.175E-01 0.24 1.0 T 5 -168.5211324 -0.192833E-02 0.158E-01 0.09 1.0 T 6 -168.5205895 0.542973E-03 0.835E-02 0.14 1.0 T 7 -168.5188934 0.169610E-02 0.113E-01 0.05 1.0 T 8 -168.5214987 -0.260531E-02 0.199E-02 0.10 1.0 T 9 -168.5213787 0.119964E-03 0.279E-02 0.12 1.0 T 10 -168.5214642 -0.854374E-04 0.165E-02 0.11 1.0 T 11 -168.5215157 -0.515579E-04 0.342E-03 0.10 2.9 T 12 -168.5215150 0.740040E-06 0.298E-03 0.10 3.4 T 13 -168.5215154 -0.437161E-06 0.193E-03 0.10 5.2 T 14 -168.5215160 -0.562815E-06 0.388E-04 0.10 25.7 T 15 -168.5215160 -0.493969E-09 0.258E-04 0.10 38.8 T SCC iter. ... 0 min, 0.146 sec gradient ... 0 min, 0.044 sec * total energy : -166.3322292 Eh change -0.1258457E-02 Eh gradient norm : 0.1100460 Eh/α predicted -0.8952401E-02 ( 611.38%) displ. norm : 0.3458948 α lambda -0.2079101E-01 maximum displ.: 0.1115969 α in ANC's #37, #28, #18, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -168.5183145 -0.168518E+03 0.200E-01 0.09 0.0 T 2 -168.5160690 0.224546E-02 0.382E-01 0.14 1.0 T 3 -168.5179415 -0.187253E-02 0.107E-01 0.07 1.0 T 4 -168.5152275 0.271409E-02 0.146E-01 0.24 1.0 T 5 -168.5187691 -0.354166E-02 0.527E-02 0.11 1.0 T 6 -168.5187275 0.416536E-04 0.340E-02 0.11 1.0 T 7 -168.5188810 -0.153523E-03 0.127E-02 0.09 1.0 T 8 -168.5189012 -0.202645E-04 0.770E-03 0.09 1.3 T 9 -168.5188985 0.272615E-05 0.503E-03 0.09 2.0 T 10 -168.5189012 -0.272506E-05 0.332E-03 0.09 3.0 T 11 -168.5189028 -0.155602E-05 0.992E-04 0.09 10.1 T 12 -168.5189029 -0.933719E-07 0.504E-04 0.09 19.8 T 13 -168.5189029 -0.200342E-08 0.373E-04 0.09 26.8 T SCC iter. ... 0 min, 0.135 sec gradient ... 0 min, 0.045 sec * total energy : -166.3406753 Eh change -0.8446065E-02 Eh gradient norm : 0.0411812 Eh/α predicted -0.1163926E-01 ( 37.81%) displ. norm : 0.3385179 α lambda -0.4221908E-02 maximum displ.: 0.1268021 α in ANC's #28, #18, #19, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -168.5070599 -0.168507E+03 0.163E-01 0.12 0.0 T 2 -168.4841813 0.228786E-01 0.523E-01 0.00 1.0 T 3 -168.5051687 -0.209874E-01 0.175E-01 0.23 1.0 T 4 -168.5080200 -0.285132E-02 0.648E-02 0.11 1.0 T 5 -168.5080692 -0.491302E-04 0.478E-02 0.10 1.0 T 6 -168.5078729 0.196212E-03 0.441E-02 0.08 1.0 T 7 -168.5080839 -0.210909E-03 0.814E-03 0.10 1.2 T 8 -168.5080843 -0.495056E-06 0.650E-03 0.10 1.5 T 9 -168.5080844 -0.383002E-07 0.358E-03 0.10 2.8 T 10 -168.5080858 -0.144325E-05 0.164E-03 0.10 6.1 T 11 -168.5080861 -0.254885E-06 0.670E-04 0.10 14.9 T 12 -168.5080861 -0.491198E-08 0.467E-04 0.10 21.4 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.044 sec * total energy : -166.3425620 Eh change -0.1886758E-02 Eh gradient norm : 0.0301409 Eh/α predicted -0.2352861E-02 ( 24.70%) displ. norm : 0.4824371 α lambda -0.4816019E-02 maximum displ.: 0.1441395 α in ANC's #18, #37, #33, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -168.5113254 -0.168511E+03 0.174E-01 0.12 0.0 T 2 -168.5049283 0.639704E-02 0.373E-01 0.04 1.0 T 3 -168.5100255 -0.509717E-02 0.116E-01 0.20 1.0 T 4 -168.5104018 -0.376328E-03 0.937E-02 0.07 1.0 T 5 -168.5110149 -0.613125E-03 0.821E-02 0.16 1.0 T 6 -168.5116357 -0.620787E-03 0.343E-02 0.13 1.0 T 7 -168.5118035 -0.167743E-03 0.126E-02 0.11 1.0 T 8 -168.5118245 -0.210484E-04 0.539E-03 0.10 1.9 T 9 -168.5118269 -0.239691E-05 0.210E-03 0.11 4.8 T 10 -168.5118266 0.310313E-06 0.238E-03 0.10 4.2 T 11 -168.5118270 -0.439497E-06 0.528E-04 0.11 18.9 T 12 -168.5118271 -0.204026E-07 0.262E-04 0.11 38.2 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.045 sec * total energy : -166.3450379 Eh change -0.2475935E-02 Eh gradient norm : 0.0222852 Eh/α predicted -0.2968462E-02 ( 19.89%) displ. norm : 0.3512089 α lambda -0.1945173E-02 maximum displ.: 0.1166600 α in ANC's #18, #15, #19, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -168.5136402 -0.168514E+03 0.160E-01 0.13 0.0 T 2 -168.5038926 0.974759E-02 0.405E-01 0.03 1.0 T 3 -168.5125543 -0.866167E-02 0.115E-01 0.22 1.0 T 4 -168.5142272 -0.167288E-02 0.378E-02 0.12 1.0 T 5 -168.5141418 0.853282E-04 0.375E-02 0.12 1.0 T 6 -168.5142202 -0.783690E-04 0.162E-02 0.12 1.0 T 7 -168.5142176 0.255544E-05 0.109E-02 0.11 1.0 T 8 -168.5142362 -0.185612E-04 0.391E-03 0.11 2.6 T 9 -168.5142356 0.602211E-06 0.367E-03 0.11 2.7 T 10 -168.5142358 -0.220621E-06 0.220E-03 0.11 4.5 T 11 -168.5142367 -0.877112E-06 0.473E-04 0.11 21.1 T 12 -168.5142367 0.788648E-08 0.415E-04 0.11 24.1 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.045 sec * total energy : -166.3461513 Eh change -0.1113400E-02 Eh gradient norm : 0.0148951 Eh/α predicted -0.1092563E-02 ( -1.87%) displ. norm : 0.3491161 α lambda -0.1225814E-02 maximum displ.: 0.1234546 α in ANC's #4, #15, #21, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -168.5097416 -0.168510E+03 0.889E-02 0.17 0.0 T 2 -168.4905114 0.192303E-01 0.315E-01 0.01 1.0 T 3 -168.5093861 -0.188748E-01 0.822E-02 0.20 1.0 T 4 -168.5100370 -0.650908E-03 0.640E-02 0.15 1.0 T 5 -168.5100365 0.532658E-06 0.406E-02 0.15 1.0 T 6 -168.5101964 -0.159915E-03 0.205E-02 0.14 1.0 T 7 -168.5102532 -0.567754E-04 0.895E-03 0.13 1.1 T 8 -168.5102622 -0.899853E-05 0.477E-03 0.12 2.1 T 9 -168.5102640 -0.187356E-05 0.237E-03 0.12 4.2 T 10 -168.5102648 -0.735783E-06 0.121E-03 0.12 8.3 T 11 -168.5102648 -0.121032E-07 0.357E-04 0.12 28.0 T 12 -168.5102648 -0.403250E-08 0.241E-04 0.12 41.5 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.045 sec * total energy : -166.3468288 Eh change -0.6774702E-03 Eh gradient norm : 0.0174938 Eh/α predicted -0.6876098E-03 ( 1.50%) displ. norm : 0.3943576 α lambda -0.1196053E-02 maximum displ.: 0.1324436 α in ANC's #21, #15, #4, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -168.5117499 -0.168512E+03 0.969E-02 0.09 0.0 T 2 -168.5104989 0.125095E-02 0.160E-01 0.25 1.0 T 3 -168.5122080 -0.170903E-02 0.464E-02 0.13 1.0 T 4 -168.5120955 0.112493E-03 0.486E-02 0.10 1.0 T 5 -168.5120627 0.327655E-04 0.371E-02 0.14 1.0 T 6 -168.5122006 -0.137835E-03 0.232E-02 0.11 1.0 T 7 -168.5122627 -0.621742E-04 0.462E-03 0.12 2.2 T 8 -168.5122638 -0.104130E-05 0.297E-03 0.12 3.4 T 9 -168.5122637 0.215945E-07 0.115E-03 0.12 8.7 T 10 -168.5122638 -0.926117E-07 0.687E-04 0.12 14.5 T 11 -168.5122638 0.121022E-08 0.349E-04 0.12 28.7 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.044 sec * total energy : -166.3472262 Eh change -0.3973403E-03 Eh gradient norm : 0.0170447 Eh/α predicted -0.6910314E-03 ( 73.91%) displ. norm : 0.2498937 α lambda -0.7910322E-03 maximum displ.: 0.1067193 α in ANC's #4, #15, #21, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -168.5104225 -0.168510E+03 0.680E-02 0.16 0.0 T 2 -168.5048342 0.558825E-02 0.189E-01 0.05 1.0 T 3 -168.5103154 -0.548119E-02 0.549E-02 0.17 1.0 T 4 -168.5106365 -0.321050E-03 0.371E-02 0.12 1.0 T 5 -168.5106633 -0.268010E-04 0.193E-02 0.13 1.0 T 6 -168.5106681 -0.483961E-05 0.928E-03 0.13 1.1 T 7 -168.5106678 0.302558E-06 0.375E-03 0.12 2.7 T 8 -168.5106693 -0.154229E-05 0.227E-03 0.13 4.4 T 9 -168.5106696 -0.294185E-06 0.853E-04 0.13 11.7 T 10 -168.5106696 0.176372E-07 0.685E-04 0.13 14.6 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.045 sec * total energy : -166.3476699 Eh change -0.4437006E-03 Eh gradient norm : 0.0110551 Eh/α predicted -0.4202177E-03 ( -5.29%) displ. norm : 0.2556690 α lambda -0.5387224E-03 maximum displ.: 0.1191673 α in ANC's #4, #15, #7, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -168.5135433 -0.168514E+03 0.525E-02 0.15 0.0 T 2 -168.5117195 0.182382E-02 0.993E-02 0.08 1.0 T 3 -168.5133787 -0.165914E-02 0.434E-02 0.17 1.0 T 4 -168.5136126 -0.233877E-03 0.271E-02 0.14 1.0 T 5 -168.5136198 -0.722938E-05 0.150E-02 0.14 1.0 T 6 -168.5136308 -0.110132E-04 0.701E-03 0.14 1.4 T 7 -168.5136364 -0.564679E-05 0.311E-03 0.13 3.2 T 8 -168.5136375 -0.105390E-05 0.154E-03 0.13 6.5 T 9 -168.5136375 -0.293805E-07 0.781E-04 0.13 12.8 T 10 -168.5136376 -0.377900E-07 0.419E-04 0.13 23.8 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.045 sec * total energy : -166.3479697 Eh change -0.2998612E-03 Eh gradient norm : 0.0140101 Eh/α predicted -0.2869731E-03 ( -4.30%) displ. norm : 0.3115602 α lambda -0.4161533E-03 maximum displ.: 0.1566044 α in ANC's #4, #7, #15, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -168.5149440 -0.168515E+03 0.563E-02 0.13 0.0 T 2 -168.5148722 0.718259E-04 0.879E-02 0.13 1.0 T 3 -168.5149652 -0.930431E-04 0.289E-02 0.13 1.0 T 4 -168.5149524 0.128239E-04 0.268E-02 0.13 1.0 T 5 -168.5149660 -0.136346E-04 0.551E-03 0.13 1.8 T 6 -168.5149632 0.279149E-05 0.539E-03 0.13 1.9 T 7 -168.5149674 -0.419319E-05 0.216E-03 0.13 4.6 T 8 -168.5149681 -0.712352E-06 0.100E-03 0.13 10.0 T 9 -168.5149681 -0.169328E-07 0.368E-04 0.13 27.2 T 10 -168.5149681 -0.664926E-09 0.250E-04 0.13 40.1 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.045 sec * total energy : -166.3483007 Eh change -0.3309816E-03 Eh gradient norm : 0.0113002 Eh/α predicted -0.2282793E-03 ( -31.03%) displ. norm : 0.5024731 α lambda -0.5638354E-03 maximum displ.: 0.2704232 α in ANC's #4, #7, #8, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -168.5156438 -0.168516E+03 0.783E-02 0.13 0.0 T 2 -168.5156152 0.286159E-04 0.854E-02 0.14 1.0 T 3 -168.5156504 -0.352047E-04 0.508E-02 0.13 1.0 T 4 -168.5156310 0.194601E-04 0.356E-02 0.14 1.0 T 5 -168.5156647 -0.337689E-04 0.710E-03 0.13 1.4 T 6 -168.5156537 0.110616E-04 0.969E-03 0.14 1.0 T 7 -168.5156702 -0.165295E-04 0.174E-03 0.13 5.8 T 8 -168.5156703 -0.515550E-07 0.959E-04 0.13 10.4 T 9 -168.5156703 -0.501245E-09 0.781E-04 0.13 12.8 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.045 sec * total energy : -166.3487262 Eh change -0.4254925E-03 Eh gradient norm : 0.0057971 Eh/α predicted -0.3530978E-03 ( -17.01%) displ. norm : 0.5239358 α lambda -0.4531394E-03 maximum displ.: 0.3048650 α in ANC's #4, #7, #8, ... * RMSD in coord.: 0.4989684 α energy gain -0.6623030E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0080174117590535E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010133 0.010187 0.010267 0.010387 0.010505 0.010571 0.010749 0.010825 0.010957 0.011113 0.011283 Highest eigenvalues 2.249466 2.250081 2.314783 2.340874 2.382596 2.402595 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -168.5158103 -0.168516E+03 0.786E-02 0.14 0.0 T 2 -168.5158037 0.669062E-05 0.653E-02 0.13 1.0 T 3 -168.5157981 0.557474E-05 0.595E-02 0.14 1.0 T 4 -168.5157879 0.101941E-04 0.348E-02 0.13 1.0 T 5 -168.5158208 -0.329404E-04 0.761E-03 0.14 1.3 T 6 -168.5158146 0.627735E-05 0.712E-03 0.13 1.4 T 7 -168.5158241 -0.951634E-05 0.181E-03 0.14 5.5 T 8 -168.5158244 -0.282297E-06 0.131E-03 0.13 7.7 T 9 -168.5158244 -0.564694E-08 0.421E-04 0.13 23.8 T 10 -168.5158244 -0.447341E-08 0.203E-04 0.13 49.2 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.045 sec * total energy : -166.3490888 Eh change -0.3625791E-03 Eh gradient norm : 0.0056039 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.1167655 α lambda -0.2347766E-03 maximum displ.: 0.0584091 α in ANC's #5, #1, #2, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -168.5171632 -0.168517E+03 0.319E-02 0.15 0.0 T 2 -168.5169534 0.209866E-03 0.471E-02 0.11 1.0 T 3 -168.5171085 -0.155143E-03 0.231E-02 0.16 1.0 T 4 -168.5171717 -0.631721E-04 0.162E-02 0.13 1.0 T 5 -168.5171829 -0.112314E-04 0.471E-03 0.14 2.1 T 6 -168.5171838 -0.877088E-06 0.164E-03 0.14 6.1 T 7 -168.5171838 -0.916123E-08 0.747E-04 0.14 13.4 T 8 -168.5171838 -0.628546E-08 0.520E-04 0.14 19.2 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.044 sec * total energy : -166.3492746 Eh change -0.1857862E-03 Eh gradient norm : 0.0034401 Eh/α predicted -0.1196378E-03 ( -35.60%) displ. norm : 0.2542841 α lambda -0.3377479E-03 maximum displ.: 0.1418333 α in ANC's #5, #2, #9, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -168.5187940 -0.168519E+03 0.575E-02 0.15 0.0 T 2 -168.5183260 0.467999E-03 0.733E-02 0.11 1.0 T 3 -168.5186515 -0.325454E-03 0.421E-02 0.17 1.0 T 4 -168.5187823 -0.130839E-03 0.379E-02 0.13 1.0 T 5 -168.5188282 -0.459153E-04 0.103E-02 0.15 1.0 T 6 -168.5188421 -0.138881E-04 0.371E-03 0.14 2.7 T 7 -168.5188422 -0.561721E-07 0.185E-03 0.14 5.4 T 8 -168.5188425 -0.321201E-06 0.119E-03 0.14 8.4 T 9 -168.5188425 -0.449152E-07 0.645E-04 0.14 15.5 T 10 -168.5188425 -0.958482E-08 0.459E-04 0.14 21.8 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.045 sec * total energy : -166.3495158 Eh change -0.2411999E-03 Eh gradient norm : 0.0031223 Eh/α predicted -0.1798040E-03 ( -25.45%) displ. norm : 0.2636764 α lambda -0.2137366E-03 maximum displ.: 0.1554217 α in ANC's #5, #4, #9, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -168.5189243 -0.168519E+03 0.516E-02 0.15 0.0 T 2 -168.5187111 0.213228E-03 0.521E-02 0.12 1.0 T 3 -168.5187806 -0.695038E-04 0.404E-02 0.17 1.0 T 4 -168.5189177 -0.137083E-03 0.321E-02 0.13 1.0 T 5 -168.5189450 -0.273388E-04 0.826E-03 0.15 1.2 T 6 -168.5189523 -0.732079E-05 0.274E-03 0.14 3.6 T 7 -168.5189524 -0.261310E-07 0.138E-03 0.14 7.3 T 8 -168.5189525 -0.140967E-06 0.934E-04 0.14 10.7 T 9 -168.5189526 -0.516480E-07 0.523E-04 0.14 19.1 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.045 sec * total energy : -166.3496836 Eh change -0.1678472E-03 Eh gradient norm : 0.0043012 Eh/α predicted -0.1142989E-03 ( -31.90%) displ. norm : 0.3087600 α lambda -0.2171473E-03 maximum displ.: 0.1852602 α in ANC's #5, #4, #9, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -168.5185261 -0.168519E+03 0.537E-02 0.15 0.0 T 2 -168.5184181 0.108008E-03 0.435E-02 0.12 1.0 T 3 -168.5183443 0.737198E-04 0.434E-02 0.18 1.0 T 4 -168.5185125 -0.168191E-03 0.260E-02 0.14 1.0 T 5 -168.5185386 -0.260676E-04 0.791E-03 0.15 1.3 T 6 -168.5185443 -0.564573E-05 0.218E-03 0.15 4.6 T 7 -168.5185446 -0.332008E-06 0.137E-03 0.14 7.3 T 8 -168.5185446 -0.346795E-07 0.877E-04 0.14 11.4 T 9 -168.5185446 0.537995E-07 0.695E-04 0.14 14.4 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.045 sec * total energy : -166.3498665 Eh change -0.1828745E-03 Eh gradient norm : 0.0046269 Eh/α predicted -0.1189260E-03 ( -34.97%) displ. norm : 0.3919876 α lambda -0.2686668E-03 maximum displ.: 0.2365373 α in ANC's #5, #4, #9, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -168.5179016 -0.168518E+03 0.644E-02 0.15 0.0 T 2 -168.5178319 0.697361E-04 0.439E-02 0.13 1.0 T 3 -168.5175994 0.232457E-03 0.544E-02 0.20 1.0 T 4 -168.5179138 -0.314416E-03 0.193E-02 0.15 1.0 T 5 -168.5179150 -0.115739E-05 0.761E-03 0.15 1.3 T 6 -168.5179172 -0.221153E-05 0.193E-03 0.15 5.2 T 7 -168.5179171 0.107078E-06 0.215E-03 0.15 4.7 T 8 -168.5179176 -0.487701E-06 0.800E-04 0.15 12.5 T 9 -168.5179176 0.480705E-08 0.535E-04 0.15 18.7 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.045 sec * total energy : -166.3500964 Eh change -0.2299188E-03 Eh gradient norm : 0.0044970 Eh/α predicted -0.1549745E-03 ( -32.60%) displ. norm : 0.4705514 α lambda -0.3158349E-03 maximum displ.: 0.2857732 α in ANC's #5, #4, #9, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -168.5173239 -0.168517E+03 0.771E-02 0.16 0.0 T 2 -168.5172745 0.493462E-04 0.510E-02 0.13 1.0 T 3 -168.5170271 0.247441E-03 0.681E-02 0.20 1.0 T 4 -168.5173302 -0.303178E-03 0.278E-02 0.16 1.0 T 5 -168.5173378 -0.760323E-05 0.682E-03 0.15 1.5 T 6 -168.5173375 0.320896E-06 0.356E-03 0.15 2.8 T 7 -168.5173392 -0.165455E-05 0.197E-03 0.15 5.1 T 8 -168.5173392 0.834626E-08 0.107E-03 0.15 9.3 T 9 -168.5173393 -0.144728E-06 0.523E-04 0.15 19.1 T 10 -168.5173393 -0.147253E-09 0.236E-04 0.15 42.3 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.044 sec * total energy : -166.3503676 Eh change -0.2712239E-03 Eh gradient norm : 0.0044901 Eh/α predicted -0.1928835E-03 ( -28.88%) displ. norm : 0.5160562 α lambda -0.3463700E-03 maximum displ.: 0.3159105 α in ANC's #5, #4, #9, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -168.5172973 -0.168517E+03 0.859E-02 0.16 0.0 T 2 -168.5172725 0.247210E-04 0.557E-02 0.14 1.0 T 3 -168.5170847 0.187829E-03 0.718E-02 0.19 1.0 T 4 -168.5173067 -0.221944E-03 0.272E-02 0.15 1.0 T 5 -168.5173098 -0.315258E-05 0.529E-03 0.15 1.9 T 6 -168.5173096 0.222541E-06 0.317E-03 0.15 3.2 T 7 -168.5173102 -0.571135E-06 0.183E-03 0.15 5.5 T 8 -168.5173102 -0.848555E-07 0.854E-04 0.15 11.7 T 9 -168.5173103 -0.278355E-07 0.446E-04 0.15 22.4 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.044 sec * total energy : -166.3506664 Eh change -0.2987952E-03 Eh gradient norm : 0.0046483 Eh/α predicted -0.2193070E-03 ( -26.60%) displ. norm : 0.5553395 α lambda -0.3686267E-03 maximum displ.: 0.3432568 α in ANC's #5, #4, #9, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -168.5178118 -0.168518E+03 0.941E-02 0.16 0.0 T 2 -168.5177908 0.209674E-04 0.632E-02 0.14 1.0 T 3 -168.5176690 0.121847E-03 0.785E-02 0.19 1.0 T 4 -168.5178196 -0.150629E-03 0.249E-02 0.15 1.0 T 5 -168.5178251 -0.546408E-05 0.575E-03 0.15 1.7 T 6 -168.5178255 -0.428712E-06 0.319E-03 0.16 3.1 T 7 -168.5178257 -0.229024E-06 0.225E-03 0.15 4.4 T 8 -168.5178260 -0.263194E-06 0.744E-04 0.15 13.4 T 9 -168.5178260 -0.149879E-08 0.467E-04 0.15 21.4 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.045 sec * total energy : -166.3509862 Eh change -0.3197353E-03 Eh gradient norm : 0.0050749 Eh/α predicted -0.2411573E-03 ( -24.58%) displ. norm : 0.5930594 α lambda -0.3802292E-03 maximum displ.: 0.3710817 α in ANC's #5, #4, #9, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -168.5187226 -0.168519E+03 0.102E-01 0.16 0.0 T 2 -168.5186821 0.405252E-04 0.770E-02 0.14 1.0 T 3 -168.5186001 0.820367E-04 0.957E-02 0.18 1.0 T 4 -168.5187292 -0.129161E-03 0.272E-02 0.16 1.0 T 5 -168.5187408 -0.116020E-04 0.665E-03 0.15 1.5 T 6 -168.5187427 -0.189883E-05 0.294E-03 0.16 3.4 T 7 -168.5187428 -0.917778E-07 0.260E-03 0.15 3.8 T 8 -168.5187435 -0.712446E-06 0.106E-03 0.16 9.5 T 9 -168.5187436 -0.466999E-07 0.381E-04 0.16 26.3 T 10 -168.5187436 -0.251771E-08 0.173E-04 0.16 57.8 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.044 sec * total energy : -166.3513173 Eh change -0.3311046E-03 Eh gradient norm : 0.0053593 Eh/α predicted -0.2569830E-03 ( -22.39%) displ. norm : 0.6235926 α lambda -0.3750515E-03 maximum displ.: 0.3964210 α in ANC's #5, #4, #2, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -168.5189892 -0.168519E+03 0.107E-01 0.17 0.0 T 2 -168.5188736 0.115625E-03 0.958E-02 0.14 1.0 T 3 -168.5188987 -0.250366E-04 0.943E-02 0.18 1.0 T 4 -168.5189721 -0.734328E-04 0.293E-02 0.18 1.0 T 5 -168.5190277 -0.556034E-04 0.627E-03 0.16 1.6 T 6 -168.5190286 -0.881019E-06 0.243E-03 0.16 4.1 T 7 -168.5190286 0.234209E-08 0.199E-03 0.16 5.0 T 8 -168.5190286 -0.505343E-07 0.526E-04 0.16 19.0 T 9 -168.5190286 0.732970E-08 0.376E-04 0.16 26.6 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.045 sec * total energy : -166.3516433 Eh change -0.3260658E-03 Eh gradient norm : 0.0049413 Eh/α predicted -0.2604503E-03 ( -20.12%) displ. norm : 0.6176491 α lambda -0.3749686E-03 maximum displ.: 0.3975480 α in ANC's #5, #4, #8, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -168.5219039 -0.168522E+03 0.106E-01 0.17 0.0 T 2 -168.5218213 0.826310E-04 0.107E-01 0.15 1.0 T 3 -168.5218925 -0.711737E-04 0.836E-02 0.17 1.0 T 4 -168.5219007 -0.821037E-05 0.312E-02 0.17 1.0 T 5 -168.5219417 -0.410261E-04 0.673E-03 0.16 1.5 T 6 -168.5219422 -0.431839E-06 0.311E-03 0.16 3.2 T 7 -168.5219424 -0.288252E-06 0.201E-03 0.16 5.0 T 8 -168.5219425 -0.739356E-07 0.772E-04 0.16 13.0 T 9 -168.5219425 -0.366612E-09 0.538E-04 0.16 18.6 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.045 sec * total energy : -166.3519413 Eh change -0.2979763E-03 Eh gradient norm : 0.0071945 Eh/α predicted -0.2590094E-03 ( -13.08%) displ. norm : 0.7410288 α lambda -0.4296787E-03 maximum displ.: 0.4877051 α in ANC's #5, #4, #8, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -168.5185240 -0.168519E+03 0.125E-01 0.20 0.0 T 2 -168.5183163 0.207695E-03 0.122E-01 0.14 1.0 T 3 -168.5185130 -0.196642E-03 0.100E-01 0.20 1.0 T 4 -168.5184928 0.201579E-04 0.490E-02 0.21 1.0 T 5 -168.5186246 -0.131820E-03 0.927E-03 0.18 1.1 T 6 -168.5186270 -0.240922E-05 0.498E-03 0.17 2.0 T 7 -168.5186288 -0.179708E-05 0.243E-03 0.17 4.1 T 8 -168.5186292 -0.372126E-06 0.156E-03 0.17 6.4 T 9 -168.5186292 -0.224512E-08 0.673E-04 0.17 14.9 T 10 -168.5186292 -0.155601E-07 0.243E-04 0.17 41.1 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.044 sec * total energy : -166.3522543 Eh change -0.3130059E-03 Eh gradient norm : 0.0079448 Eh/α predicted -0.3328189E-03 ( 6.33%) displ. norm : 0.6328352 α lambda -0.3461736E-03 maximum displ.: 0.4210176 α in ANC's #5, #4, #8, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -168.5195718 -0.168520E+03 0.100E-01 0.19 0.0 T 2 -168.5195097 0.621827E-04 0.939E-02 0.17 1.0 T 3 -168.5195489 -0.392356E-04 0.816E-02 0.18 1.0 T 4 -168.5195624 -0.135218E-04 0.404E-02 0.19 1.0 T 5 -168.5195990 -0.365324E-04 0.383E-03 0.18 2.6 T 6 -168.5195992 -0.239172E-06 0.287E-03 0.18 3.5 T 7 -168.5195998 -0.623120E-06 0.155E-03 0.18 6.4 T 8 -168.5195999 -0.599534E-07 0.853E-04 0.18 11.7 T 9 -168.5195999 0.137251E-08 0.326E-04 0.18 30.7 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.045 sec * total energy : -166.3525637 Eh change -0.3093820E-03 Eh gradient norm : 0.0064180 Eh/α predicted -0.2424113E-03 ( -21.65%) displ. norm : 0.6536374 α lambda -0.4635299E-03 maximum displ.: 0.4364653 α in ANC's #5, #4, #8, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -168.5272392 -0.168527E+03 0.941E-02 0.19 0.0 T 2 -168.5272216 0.176392E-04 0.807E-02 0.18 1.0 T 3 -168.5272306 -0.898831E-05 0.692E-02 0.19 1.0 T 4 -168.5272455 -0.149296E-04 0.388E-02 0.19 1.0 T 5 -168.5272570 -0.115242E-04 0.584E-03 0.18 1.7 T 6 -168.5272573 -0.258725E-06 0.248E-03 0.18 4.0 T 7 -168.5272574 -0.137849E-06 0.162E-03 0.18 6.2 T 8 -168.5272575 -0.827511E-07 0.802E-04 0.18 12.5 T 9 -168.5272575 0.745729E-09 0.387E-04 0.18 25.8 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.045 sec * total energy : -166.3529052 Eh change -0.3415394E-03 Eh gradient norm : 0.0057319 Eh/α predicted -0.3307879E-03 ( -3.15%) displ. norm : 0.8298763 α lambda -0.4159199E-03 maximum displ.: 0.5632229 α in ANC's #5, #4, #8, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -168.5195242 -0.168520E+03 0.129E-01 0.20 0.0 T 2 -168.5195219 0.231891E-05 0.882E-02 0.18 1.0 T 3 -168.5194737 0.481951E-04 0.104E-01 0.21 1.0 T 4 -168.5195341 -0.604344E-04 0.290E-02 0.20 1.0 T 5 -168.5195517 -0.175369E-04 0.686E-03 0.19 1.5 T 6 -168.5195518 -0.139878E-06 0.313E-03 0.19 3.2 T 7 -168.5195523 -0.499872E-06 0.180E-03 0.19 5.6 T 8 -168.5195524 -0.125402E-06 0.118E-03 0.19 8.4 T 9 -168.5195524 -0.675178E-08 0.456E-04 0.19 22.0 T 10 -168.5195525 -0.127334E-07 0.191E-04 0.19 52.5 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.045 sec * total energy : -166.3532077 Eh change -0.3024291E-03 Eh gradient norm : 0.0069877 Eh/α predicted -0.3511817E-03 ( 16.12%) displ. norm : 0.6040318 α lambda -0.3154590E-03 maximum displ.: 0.4119036 α in ANC's #5, #4, #8, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -168.5199650 -0.168520E+03 0.797E-02 0.21 0.0 T 2 -168.5199682 -0.316076E-05 0.569E-02 0.19 1.0 T 3 -168.5199630 0.517767E-05 0.586E-02 0.21 1.0 T 4 -168.5199755 -0.125167E-04 0.903E-03 0.20 1.1 T 5 -168.5199804 -0.485379E-05 0.419E-03 0.19 2.4 T 6 -168.5199810 -0.613389E-06 0.212E-03 0.20 4.7 T 7 -168.5199810 -0.123619E-07 0.138E-03 0.20 7.2 T 8 -168.5199810 -0.457745E-07 0.681E-04 0.20 14.7 T 9 -168.5199810 0.539927E-09 0.341E-04 0.20 29.3 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.044 sec * total energy : -166.3534755 Eh change -0.2678633E-03 Eh gradient norm : 0.0054659 Eh/α predicted -0.2152826E-03 ( -19.63%) displ. norm : 0.6222122 α lambda -0.4001039E-03 maximum displ.: 0.4146979 α in ANC's #5, #4, #8, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -168.5258373 -0.168526E+03 0.749E-02 0.21 0.0 T 2 -168.5258322 0.507949E-05 0.602E-02 0.20 1.0 T 3 -168.5258263 0.593301E-05 0.596E-02 0.20 1.0 T 4 -168.5258423 -0.160690E-04 0.320E-02 0.20 1.0 T 5 -168.5258478 -0.546719E-05 0.438E-03 0.20 2.3 T 6 -168.5258481 -0.260738E-06 0.237E-03 0.20 4.2 T 7 -168.5258481 -0.482990E-07 0.112E-03 0.20 8.9 T 8 -168.5258481 -0.611439E-08 0.435E-04 0.20 23.0 T 9 -168.5258481 -0.313494E-08 0.384E-04 0.20 26.0 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.045 sec * total energy : -166.3537809 Eh change -0.3053525E-03 Eh gradient norm : 0.0049864 Eh/α predicted -0.2775034E-03 ( -9.12%) displ. norm : 0.7998661 α lambda -0.3444646E-03 maximum displ.: 0.5462819 α in ANC's #5, #4, #8, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -168.5231439 -0.168523E+03 0.104E-01 0.21 0.0 T 2 -168.5231413 0.253004E-05 0.704E-02 0.20 1.0 T 3 -168.5230979 0.434721E-04 0.913E-02 0.21 1.0 T 4 -168.5231479 -0.500692E-04 0.294E-02 0.21 1.0 T 5 -168.5231552 -0.722275E-05 0.393E-03 0.21 2.5 T 6 -168.5231554 -0.235831E-06 0.248E-03 0.20 4.0 T 7 -168.5231554 -0.503141E-07 0.164E-03 0.20 6.1 T 8 -168.5231555 -0.244268E-07 0.512E-04 0.20 19.5 T 9 -168.5231555 -0.997375E-08 0.253E-04 0.20 39.5 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.046 sec * total energy : -166.3540870 Eh change -0.3061163E-03 Eh gradient norm : 0.0052865 Eh/α predicted -0.2824250E-03 ( -7.74%) displ. norm : 0.7394715 α lambda -0.3981993E-03 maximum displ.: 0.4940233 α in ANC's #5, #4, #8, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -168.5252255 -0.168525E+03 0.954E-02 0.20 0.0 T 2 -168.5251945 0.309541E-04 0.840E-02 0.20 1.0 T 3 -168.5252007 -0.612254E-05 0.801E-02 0.20 1.0 T 4 -168.5252342 -0.335776E-04 0.326E-02 0.20 1.0 T 5 -168.5252460 -0.117164E-04 0.714E-03 0.20 1.4 T 6 -168.5252467 -0.732292E-06 0.312E-03 0.20 3.2 T 7 -168.5252467 -0.433739E-07 0.137E-03 0.20 7.3 T 8 -168.5252468 -0.198914E-07 0.548E-04 0.20 18.2 T 9 -168.5252468 -0.859671E-09 0.475E-04 0.20 21.1 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.046 sec * total energy : -166.3544174 Eh change -0.3303807E-03 Eh gradient norm : 0.0055764 Eh/α predicted -0.3079719E-03 ( -6.78%) displ. norm : 0.7801667 α lambda -0.3565810E-03 maximum displ.: 0.5292913 α in ANC's #5, #4, #8, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -168.5223604 -0.168522E+03 0.102E-01 0.21 0.0 T 2 -168.5223297 0.307467E-04 0.880E-02 0.20 1.0 T 3 -168.5223305 -0.856354E-06 0.855E-02 0.21 1.0 T 4 -168.5223672 -0.367160E-04 0.358E-02 0.21 1.0 T 5 -168.5223801 -0.128438E-04 0.678E-03 0.21 1.5 T 6 -168.5223806 -0.487465E-06 0.313E-03 0.20 3.2 T 7 -168.5223807 -0.884511E-07 0.149E-03 0.21 6.7 T 8 -168.5223807 -0.183562E-07 0.680E-04 0.21 14.7 T 9 -168.5223807 -0.130549E-07 0.400E-04 0.21 25.0 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.047 sec * total energy : -166.3547039 Eh change -0.2865532E-03 Eh gradient norm : 0.0075661 Eh/α predicted -0.2868138E-03 ( 0.09%) displ. norm : 0.6225455 α lambda -0.4168721E-03 maximum displ.: 0.3661305 α in ANC's #5, #4, #11, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -168.5316307 -0.168532E+03 0.969E-02 0.20 0.0 T 2 -168.5315420 0.886499E-04 0.117E-01 0.20 1.0 T 3 -168.5316559 -0.113889E-03 0.622E-02 0.20 1.0 T 4 -168.5316505 0.540450E-05 0.350E-02 0.20 1.0 T 5 -168.5316716 -0.211158E-04 0.109E-02 0.20 1.0 T 6 -168.5316732 -0.153838E-05 0.406E-03 0.20 2.5 T 7 -168.5316734 -0.272986E-06 0.144E-03 0.20 7.0 T 8 -168.5316735 -0.376515E-07 0.792E-04 0.20 12.6 T 9 -168.5316735 -0.111738E-07 0.555E-04 0.20 18.0 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.046 sec * total energy : -166.3549427 Eh change -0.2387720E-03 Eh gradient norm : 0.0089350 Eh/α predicted -0.2892183E-03 ( 21.13%) displ. norm : 0.6754863 α lambda -0.4338679E-03 maximum displ.: 0.4591292 α in ANC's #5, #4, #8, ... * RMSD in coord.: 1.1534852 α energy gain -0.6216501E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.1520743925055619E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.011524 0.011640 0.011731 0.011813 0.011847 0.011922 0.012071 0.012246 0.012401 0.012548 0.012790 Highest eigenvalues 2.249771 2.249992 2.313203 2.342881 2.391443 2.402119 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -168.5256111 -0.168526E+03 0.916E-02 0.21 0.0 T 2 -168.5256093 0.174327E-05 0.644E-02 0.20 1.0 T 3 -168.5255781 0.312279E-04 0.833E-02 0.21 1.0 T 4 -168.5256175 -0.393588E-04 0.230E-02 0.21 1.0 T 5 -168.5256213 -0.379195E-05 0.504E-03 0.21 2.0 T 6 -168.5256215 -0.259575E-06 0.217E-03 0.21 4.6 T 7 -168.5256216 -0.371335E-07 0.144E-03 0.21 6.9 T 8 -168.5256216 -0.266689E-07 0.503E-04 0.21 19.9 T 9 -168.5256216 -0.361038E-08 0.302E-04 0.21 33.2 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.046 sec * total energy : -166.3552244 Eh change -0.2817431E-03 Eh gradient norm : 0.0082790 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0632778 α lambda -0.1428999E-03 maximum displ.: 0.0228809 α in ANC's #19, #7, #14, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -168.5283714 -0.168528E+03 0.215E-02 0.21 0.0 T 2 -168.5283713 0.127722E-06 0.209E-02 0.21 1.0 T 3 -168.5283734 -0.213693E-05 0.119E-02 0.21 1.0 T 4 -168.5283724 0.971337E-06 0.123E-02 0.21 1.0 T 5 -168.5283738 -0.140240E-05 0.169E-03 0.21 5.9 T 6 -168.5283739 -0.611612E-07 0.897E-04 0.21 11.2 T 7 -168.5283739 -0.286398E-07 0.435E-04 0.21 23.0 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.046 sec * total energy : -166.3553411 Eh change -0.1166679E-03 Eh gradient norm : 0.0036692 Eh/α predicted -0.7866844E-04 ( -32.57%) displ. norm : 0.1252413 α lambda -0.1422538E-03 maximum displ.: 0.0428828 α in ANC's #19, #7, #14, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -168.5306041 -0.168531E+03 0.312E-02 0.22 0.0 T 2 -168.5306049 -0.827374E-06 0.240E-02 0.21 1.0 T 3 -168.5306056 -0.739937E-06 0.233E-02 0.22 1.0 T 4 -168.5306056 0.709917E-08 0.124E-02 0.22 1.0 T 5 -168.5306087 -0.313255E-05 0.266E-03 0.22 3.8 T 6 -168.5306088 -0.935144E-07 0.125E-03 0.22 8.0 T 7 -168.5306089 -0.392711E-07 0.699E-04 0.22 14.3 T 8 -168.5306089 -0.304027E-09 0.383E-04 0.22 26.1 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.045 sec * total energy : -166.3554345 Eh change -0.9342415E-04 Eh gradient norm : 0.0030182 Eh/α predicted -0.7224350E-04 ( -22.67%) displ. norm : 0.1274888 α lambda -0.7322002E-04 maximum displ.: 0.0482903 α in ANC's #7, #4, #8, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -168.5305651 -0.168531E+03 0.289E-02 0.23 0.0 T 2 -168.5305654 -0.262783E-06 0.228E-02 0.22 1.0 T 3 -168.5305662 -0.852382E-06 0.187E-02 0.22 1.0 T 4 -168.5305666 -0.373470E-06 0.104E-02 0.22 1.0 T 5 -168.5305678 -0.119131E-05 0.284E-03 0.22 3.5 T 6 -168.5305678 -0.806716E-07 0.915E-04 0.22 10.9 T 7 -168.5305679 -0.319689E-07 0.529E-04 0.22 18.9 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.046 sec * total energy : -166.3554912 Eh change -0.5666714E-04 Eh gradient norm : 0.0040272 Eh/α predicted -0.3720538E-04 ( -34.34%) displ. norm : 0.2349671 α lambda -0.1101731E-03 maximum displ.: 0.0961476 α in ANC's #7, #4, #8, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -168.5294041 -0.168529E+03 0.465E-02 0.23 0.0 T 2 -168.5294026 0.144875E-05 0.334E-02 0.22 1.0 T 3 -168.5293878 0.147915E-04 0.466E-02 0.23 1.0 T 4 -168.5294053 -0.174431E-04 0.157E-02 0.23 1.0 T 5 -168.5294097 -0.445632E-05 0.335E-03 0.23 3.0 T 6 -168.5294099 -0.218204E-06 0.127E-03 0.23 7.9 T 7 -168.5294100 -0.495444E-07 0.928E-04 0.23 10.8 T 8 -168.5294100 -0.586473E-08 0.553E-04 0.23 18.1 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.045 sec * total energy : -166.3555710 Eh change -0.7977180E-04 Eh gradient norm : 0.0042971 Eh/α predicted -0.5812789E-04 ( -27.13%) displ. norm : 0.2578447 α lambda -0.9949358E-04 maximum displ.: 0.1115934 α in ANC's #7, #4, #8, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -168.5280400 -0.168528E+03 0.485E-02 0.23 0.0 T 2 -168.5280298 0.101570E-04 0.455E-02 0.23 1.0 T 3 -168.5280369 -0.711674E-05 0.382E-02 0.23 1.0 T 4 -168.5280418 -0.484362E-05 0.200E-02 0.23 1.0 T 5 -168.5280464 -0.464399E-05 0.283E-03 0.23 3.5 T 6 -168.5280466 -0.175723E-06 0.155E-03 0.23 6.4 T 7 -168.5280466 -0.473178E-07 0.978E-04 0.23 10.2 T 8 -168.5280466 0.114247E-08 0.474E-04 0.23 21.1 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.046 sec * total energy : -166.3556469 Eh change -0.7595887E-04 Eh gradient norm : 0.0040376 Eh/α predicted -0.5306737E-04 ( -30.14%) displ. norm : 0.3212042 α lambda -0.1255243E-03 maximum displ.: 0.1474633 α in ANC's #4, #7, #8, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -168.5271418 -0.168527E+03 0.567E-02 0.23 0.0 T 2 -168.5271221 0.197760E-04 0.592E-02 0.23 1.0 T 3 -168.5271418 -0.197448E-04 0.411E-02 0.23 1.0 T 4 -168.5271442 -0.240528E-05 0.190E-02 0.24 1.0 T 5 -168.5271510 -0.675990E-05 0.319E-03 0.23 3.1 T 6 -168.5271511 -0.128033E-06 0.186E-03 0.23 5.4 T 7 -168.5271512 -0.586463E-07 0.103E-03 0.23 9.7 T 8 -168.5271512 -0.318082E-08 0.463E-04 0.23 21.6 T 9 -168.5271512 -0.474444E-08 0.245E-04 0.23 40.8 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.047 sec * total energy : -166.3557456 Eh change -0.9870963E-04 Eh gradient norm : 0.0043125 Eh/α predicted -0.6924960E-04 ( -29.85%) displ. norm : 0.3531958 α lambda -0.1526663E-03 maximum displ.: 0.1692364 α in ANC's #4, #8, #7, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -168.5273530 -0.168527E+03 0.605E-02 0.23 0.0 T 2 -168.5273263 0.267006E-04 0.696E-02 0.23 1.0 T 3 -168.5273577 -0.313717E-04 0.392E-02 0.23 1.0 T 4 -168.5273592 -0.150591E-05 0.218E-02 0.23 1.0 T 5 -168.5273646 -0.539261E-05 0.344E-03 0.23 2.9 T 6 -168.5273647 -0.157675E-06 0.208E-03 0.23 4.8 T 7 -168.5273648 -0.466304E-07 0.971E-04 0.23 10.3 T 8 -168.5273648 -0.231034E-08 0.430E-04 0.23 23.3 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.045 sec * total energy : -166.3558668 Eh change -0.1212021E-03 Eh gradient norm : 0.0050355 Eh/α predicted -0.8585712E-04 ( -29.16%) displ. norm : 0.4100012 α lambda -0.1596461E-03 maximum displ.: 0.2026742 α in ANC's #4, #8, #7, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -168.5278502 -0.168528E+03 0.665E-02 0.23 0.0 T 2 -168.5278273 0.229359E-04 0.702E-02 0.23 1.0 T 3 -168.5278512 -0.239543E-04 0.459E-02 0.23 1.0 T 4 -168.5278568 -0.553746E-05 0.236E-02 0.23 1.0 T 5 -168.5278616 -0.483504E-05 0.360E-03 0.23 2.8 T 6 -168.5278618 -0.182331E-06 0.223E-03 0.23 4.5 T 7 -168.5278618 -0.493679E-07 0.106E-03 0.23 9.4 T 8 -168.5278618 -0.171929E-08 0.423E-04 0.23 23.6 T 9 -168.5278618 -0.391836E-08 0.303E-04 0.23 33.0 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.046 sec * total energy : -166.3559927 Eh change -0.1258488E-03 Eh gradient norm : 0.0047088 Eh/α predicted -0.9324348E-04 ( -25.91%) displ. norm : 0.3989012 α lambda -0.1503710E-03 maximum displ.: 0.2048583 α in ANC's #4, #8, #7, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -168.5294127 -0.168529E+03 0.623E-02 0.23 0.0 T 2 -168.5294010 0.116853E-04 0.588E-02 0.23 1.0 T 3 -168.5294097 -0.867813E-05 0.455E-02 0.23 1.0 T 4 -168.5294173 -0.752983E-05 0.246E-02 0.23 1.0 T 5 -168.5294207 -0.340080E-05 0.301E-03 0.23 3.3 T 6 -168.5294208 -0.156274E-06 0.214E-03 0.23 4.7 T 7 -168.5294208 -0.279302E-07 0.876E-04 0.23 11.4 T 8 -168.5294208 -0.288264E-08 0.347E-04 0.23 28.8 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.045 sec * total energy : -166.3561147 Eh change -0.1220456E-03 Eh gradient norm : 0.0042410 Eh/α predicted -0.8716311E-04 ( -28.58%) displ. norm : 0.5034295 α lambda -0.1709918E-03 maximum displ.: 0.2605199 α in ANC's #4, #7, #8, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -168.5292408 -0.168529E+03 0.786E-02 0.24 0.0 T 2 -168.5292331 0.770484E-05 0.631E-02 0.23 1.0 T 3 -168.5292251 0.801067E-05 0.650E-02 0.24 1.0 T 4 -168.5292467 -0.216073E-04 0.298E-02 0.24 1.0 T 5 -168.5292520 -0.534624E-05 0.385E-03 0.24 2.6 T 6 -168.5292522 -0.213420E-06 0.268E-03 0.24 3.7 T 7 -168.5292523 -0.103108E-06 0.128E-03 0.24 7.8 T 8 -168.5292523 -0.100082E-07 0.503E-04 0.24 19.9 T 9 -168.5292523 -0.267994E-08 0.350E-04 0.24 28.6 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.046 sec * total energy : -166.3562585 Eh change -0.1438009E-03 Eh gradient norm : 0.0045299 Eh/α predicted -0.1071671E-03 ( -25.48%) displ. norm : 0.5230666 α lambda -0.2355568E-03 maximum displ.: 0.2771266 α in ANC's #4, #8, #7, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -168.5323292 -0.168532E+03 0.849E-02 0.23 0.0 T 2 -168.5323308 -0.168077E-05 0.582E-02 0.24 1.0 T 3 -168.5323147 0.161400E-04 0.671E-02 0.24 1.0 T 4 -168.5323350 -0.203496E-04 0.211E-02 0.24 1.0 T 5 -168.5323381 -0.308117E-05 0.504E-03 0.24 2.0 T 6 -168.5323384 -0.286101E-06 0.232E-03 0.24 4.3 T 7 -168.5323384 -0.394414E-07 0.118E-03 0.24 8.4 T 8 -168.5323385 -0.630749E-08 0.413E-04 0.24 24.2 T 9 -168.5323385 -0.230341E-08 0.319E-04 0.24 31.3 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.045 sec * total energy : -166.3564236 Eh change -0.1650586E-03 Eh gradient norm : 0.0060214 Eh/α predicted -0.1500050E-03 ( -9.12%) displ. norm : 0.5371943 α lambda -0.2006481E-03 maximum displ.: 0.2834944 α in ANC's #4, #7, #8, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -168.5294003 -0.168529E+03 0.879E-02 0.25 0.0 T 2 -168.5293980 0.232411E-05 0.616E-02 0.24 1.0 T 3 -168.5293559 0.420709E-04 0.796E-02 0.25 1.0 T 4 -168.5294089 -0.529731E-04 0.303E-02 0.25 1.0 T 5 -168.5294154 -0.650598E-05 0.578E-03 0.24 1.7 T 6 -168.5294159 -0.515165E-06 0.245E-03 0.24 4.1 T 7 -168.5294160 -0.109817E-06 0.171E-03 0.24 5.8 T 8 -168.5294160 -0.110530E-07 0.598E-04 0.24 16.7 T 9 -168.5294160 -0.592382E-08 0.346E-04 0.24 28.9 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.046 sec * total energy : -166.3565682 Eh change -0.1446468E-03 Eh gradient norm : 0.0063893 Eh/α predicted -0.1292768E-03 ( -10.63%) displ. norm : 0.3542196 α lambda -0.1838663E-03 maximum displ.: 0.1876728 α in ANC's #4, #8, #7, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -168.5320287 -0.168532E+03 0.640E-02 0.24 0.0 T 2 -168.5320268 0.191705E-05 0.413E-02 0.25 1.0 T 3 -168.5319849 0.418809E-04 0.562E-02 0.24 1.0 T 4 -168.5320323 -0.473720E-04 0.200E-02 0.24 1.0 T 5 -168.5320347 -0.240884E-05 0.456E-03 0.24 2.2 T 6 -168.5320348 -0.145327E-06 0.183E-03 0.25 5.5 T 7 -168.5320349 -0.530491E-07 0.984E-04 0.25 10.2 T 8 -168.5320349 -0.414669E-07 0.542E-04 0.25 18.5 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.045 sec * total energy : -166.3566939 Eh change -0.1256898E-03 Eh gradient norm : 0.0055341 Eh/α predicted -0.1034689E-03 ( -17.68%) displ. norm : 0.4235579 α lambda -0.1273338E-03 maximum displ.: 0.2322116 α in ANC's #4, #8, #7, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -168.5302440 -0.168530E+03 0.707E-02 0.25 0.0 T 2 -168.5302329 0.111327E-04 0.521E-02 0.24 1.0 T 3 -168.5301904 0.425279E-04 0.749E-02 0.25 1.0 T 4 -168.5302402 -0.498117E-04 0.218E-02 0.25 1.0 T 5 -168.5302527 -0.124981E-04 0.431E-03 0.25 2.3 T 6 -168.5302528 -0.127477E-06 0.203E-03 0.25 4.9 T 7 -168.5302530 -0.142550E-06 0.101E-03 0.25 9.9 T 8 -168.5302530 -0.197809E-07 0.477E-04 0.25 21.0 T 9 -168.5302530 -0.136936E-09 0.279E-04 0.25 35.8 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.045 sec * total energy : -166.3567831 Eh change -0.8914743E-04 Eh gradient norm : 0.0040550 Eh/α predicted -0.7509041E-04 ( -15.77%) displ. norm : 0.2646602 α lambda -0.1033921E-03 maximum displ.: 0.1409504 α in ANC's #4, #8, #10, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -168.5323882 -0.168532E+03 0.504E-02 0.24 0.0 T 2 -168.5323748 0.134647E-04 0.432E-02 0.24 1.0 T 3 -168.5323737 0.103891E-05 0.480E-02 0.24 1.0 T 4 -168.5323821 -0.840019E-05 0.194E-02 0.25 1.0 T 5 -168.5323958 -0.136525E-04 0.457E-03 0.24 2.2 T 6 -168.5323960 -0.205877E-06 0.139E-03 0.24 7.2 T 7 -168.5323960 -0.342729E-07 0.684E-04 0.24 14.6 T 8 -168.5323960 -0.939082E-08 0.388E-04 0.24 25.7 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.045 sec * total energy : -166.3568457 Eh change -0.6257370E-04 Eh gradient norm : 0.0033790 Eh/α predicted -0.5533162E-04 ( -11.57%) displ. norm : 0.2858237 α lambda -0.4930486E-04 maximum displ.: 0.1644401 α in ANC's #4, #7, #8, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -168.5305211 -0.168531E+03 0.476E-02 0.25 0.0 T 2 -168.5305116 0.951794E-05 0.429E-02 0.25 1.0 T 3 -168.5305152 -0.361186E-05 0.397E-02 0.25 1.0 T 4 -168.5305209 -0.572655E-05 0.176E-02 0.25 1.0 T 5 -168.5305261 -0.516722E-05 0.322E-03 0.25 3.1 T 6 -168.5305263 -0.191398E-06 0.112E-03 0.25 8.9 T 7 -168.5305263 -0.291215E-07 0.816E-04 0.25 12.2 T 8 -168.5305263 -0.317002E-08 0.270E-04 0.25 37.0 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.046 sec * total energy : -166.3568786 Eh change -0.3299565E-04 Eh gradient norm : 0.0033855 Eh/α predicted -0.2666962E-04 ( -19.17%) displ. norm : 0.1655717 α lambda -0.5290194E-04 maximum displ.: 0.1003297 α in ANC's #4, #8, #7, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -168.5313504 -0.168531E+03 0.304E-02 0.25 0.0 T 2 -168.5313431 0.730543E-05 0.369E-02 0.25 1.0 T 3 -168.5313529 -0.986122E-05 0.183E-02 0.25 1.0 T 4 -168.5313525 0.444997E-06 0.134E-02 0.25 1.0 T 5 -168.5313541 -0.157408E-05 0.292E-03 0.25 3.4 T 6 -168.5313542 -0.141477E-06 0.632E-04 0.25 15.8 T 7 -168.5313542 -0.376326E-08 0.755E-04 0.25 13.2 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.045 sec * total energy : -166.3569123 Eh change -0.3361962E-04 Eh gradient norm : 0.0030424 Eh/α predicted -0.2718536E-04 ( -19.14%) displ. norm : 0.1768322 α lambda -0.3424071E-04 maximum displ.: 0.1101236 α in ANC's #4, #7, #8, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -168.5313215 -0.168531E+03 0.312E-02 0.25 0.0 T 2 -168.5313181 0.340760E-05 0.322E-02 0.25 1.0 T 3 -168.5313222 -0.412247E-05 0.208E-02 0.25 1.0 T 4 -168.5313231 -0.915821E-06 0.137E-02 0.25 1.0 T 5 -168.5313241 -0.940385E-06 0.243E-03 0.25 4.1 T 6 -168.5313242 -0.902364E-07 0.597E-04 0.25 16.7 T 7 -168.5313242 -0.595091E-08 0.675E-04 0.25 14.8 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.045 sec * total energy : -166.3569370 Eh change -0.2474164E-04 Eh gradient norm : 0.0026233 Eh/α predicted -0.1765940E-04 ( -28.62%) displ. norm : 0.1484183 α lambda -0.4009446E-04 maximum displ.: 0.0918858 α in ANC's #4, #15, #7, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -168.5321027 -0.168532E+03 0.266E-02 0.25 0.0 T 2 -168.5321008 0.194119E-05 0.311E-02 0.25 1.0 T 3 -168.5321044 -0.363335E-05 0.145E-02 0.25 1.0 T 4 -168.5321040 0.392241E-06 0.130E-02 0.25 1.0 T 5 -168.5321050 -0.104855E-05 0.205E-03 0.25 4.9 T 6 -168.5321051 -0.538836E-07 0.662E-04 0.25 15.1 T 7 -168.5321051 -0.321026E-08 0.570E-04 0.25 17.5 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.045 sec * total energy : -166.3569640 Eh change -0.2700383E-04 Eh gradient norm : 0.0027792 Eh/α predicted -0.2049142E-04 ( -24.12%) displ. norm : 0.2017000 α lambda -0.3171797E-04 maximum displ.: 0.1336551 α in ANC's #4, #7, #15, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -168.5316647 -0.168532E+03 0.342E-02 0.26 0.0 T 2 -168.5316615 0.314779E-05 0.345E-02 0.26 1.0 T 3 -168.5316652 -0.373446E-05 0.220E-02 0.26 1.0 T 4 -168.5316659 -0.608698E-06 0.159E-02 0.26 1.0 T 5 -168.5316672 -0.134953E-05 0.204E-03 0.26 4.9 T 6 -168.5316673 -0.709040E-07 0.756E-04 0.26 13.2 T 7 -168.5316673 -0.449600E-08 0.751E-04 0.26 13.3 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.045 sec * total energy : -166.3569872 Eh change -0.2314332E-04 Eh gradient norm : 0.0029041 Eh/α predicted -0.1650485E-04 ( -28.68%) displ. norm : 0.1490464 α lambda -0.3464915E-04 maximum displ.: 0.0927233 α in ANC's #4, #15, #7, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -168.5323570 -0.168532E+03 0.249E-02 0.26 0.0 T 2 -168.5323562 0.819791E-06 0.250E-02 0.26 1.0 T 3 -168.5323578 -0.155846E-05 0.147E-02 0.26 1.0 T 4 -168.5323574 0.396811E-06 0.115E-02 0.26 1.0 T 5 -168.5323584 -0.106828E-05 0.133E-03 0.26 7.5 T 6 -168.5323585 -0.383504E-07 0.656E-04 0.26 15.3 T 7 -168.5323585 -0.291678E-08 0.597E-04 0.26 16.8 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.045 sec * total energy : -166.3570131 Eh change -0.2594633E-04 Eh gradient norm : 0.0024548 Eh/α predicted -0.1771279E-04 ( -31.73%) displ. norm : 0.2310807 α lambda -0.4311951E-04 maximum displ.: 0.1545391 α in ANC's #4, #15, #7, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -168.5320053 -0.168532E+03 0.381E-02 0.27 0.0 T 2 -168.5320031 0.214745E-05 0.356E-02 0.27 1.0 T 3 -168.5320058 -0.265087E-05 0.244E-02 0.27 1.0 T 4 -168.5320059 -0.131831E-06 0.168E-02 0.27 1.0 T 5 -168.5320080 -0.206243E-05 0.176E-03 0.27 5.7 T 6 -168.5320080 -0.863353E-07 0.101E-03 0.27 9.9 T 7 -168.5320081 -0.101142E-07 0.855E-04 0.27 11.7 T 8 -168.5320081 -0.464237E-08 0.246E-04 0.27 40.7 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.045 sec * total energy : -166.3570452 Eh change -0.3210049E-04 Eh gradient norm : 0.0027142 Eh/α predicted -0.2271542E-04 ( -29.24%) displ. norm : 0.2007279 α lambda -0.3847025E-04 maximum displ.: 0.1327521 α in ANC's #4, #15, #7, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -168.5320658 -0.168532E+03 0.323E-02 0.27 0.0 T 2 -168.5320651 0.656711E-06 0.278E-02 0.27 1.0 T 3 -168.5320662 -0.102970E-05 0.206E-02 0.27 1.0 T 4 -168.5320665 -0.345849E-06 0.111E-02 0.27 1.0 T 5 -168.5320676 -0.105344E-05 0.186E-03 0.27 5.4 T 6 -168.5320676 -0.553829E-07 0.919E-04 0.27 10.9 T 7 -168.5320676 -0.895960E-08 0.668E-04 0.27 15.0 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.046 sec * total energy : -166.3570760 Eh change -0.3081252E-04 Eh gradient norm : 0.0027228 Eh/α predicted -0.2001442E-04 ( -35.04%) displ. norm : 0.2543863 α lambda -0.5013346E-04 maximum displ.: 0.1674486 α in ANC's #4, #15, #7, ... * RMSD in coord.: 0.5849458 α energy gain -0.2133320E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0052500980141581E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010164 0.010195 0.010277 0.010343 0.010359 0.010518 0.010808 0.010864 0.010969 0.011269 0.011337 Highest eigenvalues 2.250079 2.250668 2.312879 2.343127 2.385429 2.402869 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -168.5321010 -0.168532E+03 0.404E-02 0.28 0.0 T 2 -168.5321010 0.997380E-08 0.323E-02 0.28 1.0 T 3 -168.5321018 -0.811084E-06 0.259E-02 0.28 1.0 T 4 -168.5321030 -0.122870E-05 0.830E-03 0.28 1.2 T 5 -168.5321038 -0.808479E-06 0.279E-03 0.28 3.6 T 6 -168.5321039 -0.614709E-07 0.103E-03 0.28 9.7 T 7 -168.5321039 -0.106035E-07 0.100E-03 0.28 10.0 T 8 -168.5321039 -0.305732E-08 0.265E-04 0.28 37.8 T 9 -168.5321039 -0.117547E-08 0.194E-04 0.28 51.5 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.047 sec * total energy : -166.3571158 Eh change -0.3980359E-04 Eh gradient norm : 0.0029618 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0310234 α lambda -0.1597748E-04 maximum displ.: 0.0106893 α in ANC's #4, #8, #15, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -168.5324605 -0.168532E+03 0.832E-03 0.28 0.0 T 2 -168.5324606 -0.157629E-06 0.789E-03 0.28 1.3 T 3 -168.5324608 -0.175937E-06 0.426E-03 0.28 2.3 T 4 -168.5324608 0.134167E-07 0.215E-03 0.28 4.6 T 5 -168.5324608 -0.403431E-07 0.126E-03 0.28 8.0 T 6 -168.5324608 -0.118090E-07 0.384E-04 0.28 26.0 T 7 -168.5324608 -0.549846E-09 0.228E-04 0.28 43.8 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.047 sec * total energy : -166.3571352 Eh change -0.1936752E-04 Eh gradient norm : 0.0013520 Eh/α predicted -0.1219495E-04 ( -37.03%) displ. norm : 0.1186873 α lambda -0.3564753E-04 maximum displ.: 0.0467913 α in ANC's #4, #8, #11, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -168.5327319 -0.168533E+03 0.248E-02 0.28 0.0 T 2 -168.5327326 -0.707526E-06 0.237E-02 0.28 1.0 T 3 -168.5327340 -0.142332E-05 0.152E-02 0.28 1.0 T 4 -168.5327339 0.161469E-06 0.974E-03 0.27 1.0 T 5 -168.5327349 -0.994165E-06 0.324E-03 0.27 3.1 T 6 -168.5327349 -0.732357E-07 0.848E-04 0.28 11.8 T 7 -168.5327349 -0.323797E-08 0.648E-04 0.28 15.4 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.046 sec * total energy : -166.3571605 Eh change -0.2536284E-04 Eh gradient norm : 0.0028146 Eh/α predicted -0.1793555E-04 ( -29.28%) displ. norm : 0.0327212 α lambda -0.1150222E-04 maximum displ.: 0.0152959 α in ANC's #8, #4, #11, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -168.5325928 -0.168533E+03 0.548E-03 0.28 0.0 T 2 -168.5325926 0.157389E-06 0.603E-03 0.28 1.7 T 3 -168.5325929 -0.204009E-06 0.361E-03 0.28 2.8 T 4 -168.5325929 -0.452423E-07 0.234E-03 0.28 4.3 T 5 -168.5325929 -0.189313E-07 0.489E-04 0.28 20.4 T 6 -168.5325929 -0.233928E-08 0.184E-04 0.28 54.5 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.047 sec * total energy : -166.3571710 Eh change -0.1041684E-04 Eh gradient norm : 0.0021249 Eh/α predicted -0.5757287E-05 ( -44.73%) displ. norm : 0.1400098 α lambda -0.3969361E-04 maximum displ.: 0.0668805 α in ANC's #4, #8, #11, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -168.5321554 -0.168532E+03 0.220E-02 0.28 0.0 T 2 -168.5321534 0.200325E-05 0.221E-02 0.28 1.0 T 3 -168.5321555 -0.205146E-05 0.162E-02 0.28 1.0 T 4 -168.5321566 -0.110689E-05 0.700E-03 0.28 1.4 T 5 -168.5321569 -0.358515E-06 0.181E-03 0.28 5.5 T 6 -168.5321570 -0.369618E-07 0.666E-04 0.28 15.0 T 7 -168.5321570 -0.136882E-08 0.521E-04 0.28 19.2 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.047 sec * total energy : -166.3571975 Eh change -0.2654739E-04 Eh gradient norm : 0.0011438 Eh/α predicted -0.2025293E-04 ( -23.71%) displ. norm : 0.1542762 α lambda -0.1416213E-04 maximum displ.: 0.0786950 α in ANC's #4, #8, #11, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -168.5319855 -0.168532E+03 0.225E-02 0.28 0.0 T 2 -168.5319851 0.391334E-06 0.181E-02 0.28 1.0 T 3 -168.5319843 0.744393E-06 0.191E-02 0.28 1.0 T 4 -168.5319863 -0.195268E-05 0.594E-03 0.28 1.7 T 5 -168.5319865 -0.202425E-06 0.156E-03 0.28 6.4 T 6 -168.5319865 -0.151019E-07 0.496E-04 0.28 20.2 T 7 -168.5319865 0.514234E-09 0.430E-04 0.28 23.2 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.046 sec * total energy : -166.3572124 Eh change -0.1490831E-04 Eh gradient norm : 0.0021744 Eh/α predicted -0.7249850E-05 ( -51.37%) displ. norm : 0.0812291 α lambda -0.1365353E-04 maximum displ.: 0.0440919 α in ANC's #4, #8, #6, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -168.5322160 -0.168532E+03 0.111E-02 0.28 0.0 T 2 -168.5322161 -0.116170E-06 0.695E-03 0.28 1.4 T 3 -168.5322156 0.464031E-06 0.862E-03 0.28 1.2 T 4 -168.5322162 -0.545187E-06 0.164E-03 0.28 6.1 T 5 -168.5322162 -0.243846E-07 0.935E-04 0.28 10.7 T 6 -168.5322162 -0.570870E-08 0.288E-04 0.28 34.8 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.046 sec * total energy : -166.3572250 Eh change -0.1261860E-04 Eh gradient norm : 0.0018029 Eh/α predicted -0.6872167E-05 ( -45.54%) displ. norm : 0.3160173 α lambda -0.3841444E-04 maximum displ.: 0.1708901 α in ANC's #4, #8, #6, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -168.5327303 -0.168533E+03 0.444E-02 0.29 0.0 T 2 -168.5327294 0.895589E-06 0.337E-02 0.29 1.0 T 3 -168.5327256 0.372741E-05 0.358E-02 0.29 1.0 T 4 -168.5327329 -0.721008E-05 0.166E-02 0.29 1.0 T 5 -168.5327342 -0.134521E-05 0.337E-03 0.29 3.0 T 6 -168.5327343 -0.139064E-06 0.105E-03 0.29 9.5 T 7 -168.5327344 -0.153414E-07 0.672E-04 0.29 14.9 T 8 -168.5327344 -0.456984E-08 0.373E-04 0.29 26.8 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.047 sec * total energy : -166.3572671 Eh change -0.4203568E-04 Eh gradient norm : 0.0015837 Eh/α predicted -0.2006029E-04 ( -52.28%) displ. norm : 0.3255017 α lambda -0.2788859E-04 maximum displ.: 0.1796525 α in ANC's #4, #8, #6, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -168.5324198 -0.168532E+03 0.447E-02 0.29 0.0 T 2 -168.5324211 -0.128495E-05 0.310E-02 0.29 1.0 T 3 -168.5324181 0.295033E-05 0.350E-02 0.29 1.0 T 4 -168.5324224 -0.425348E-05 0.858E-03 0.29 1.2 T 5 -168.5324229 -0.563164E-06 0.368E-03 0.29 2.7 T 6 -168.5324230 -0.115877E-06 0.925E-04 0.29 10.8 T 7 -168.5324230 0.767471E-09 0.583E-04 0.29 17.1 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.046 sec * total energy : -166.3573014 Eh change -0.3427670E-04 Eh gradient norm : 0.0018640 Eh/α predicted -0.1460282E-04 ( -57.40%) displ. norm : 0.3555029 α lambda -0.3319716E-04 maximum displ.: 0.2005133 α in ANC's #4, #8, #6, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -168.5323558 -0.168532E+03 0.510E-02 0.30 0.0 T 2 -168.5323547 0.105138E-05 0.437E-02 0.30 1.0 T 3 -168.5323569 -0.215805E-05 0.328E-02 0.30 1.0 T 4 -168.5323584 -0.153850E-05 0.178E-02 0.30 1.0 T 5 -168.5323607 -0.229773E-05 0.335E-03 0.30 3.0 T 6 -168.5323608 -0.100513E-06 0.104E-03 0.30 9.6 T 7 -168.5323608 -0.664292E-08 0.107E-03 0.30 9.3 T 8 -168.5323608 -0.200405E-07 0.366E-04 0.30 27.3 T 9 -168.5323608 -0.615842E-09 0.297E-04 0.30 33.7 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.048 sec * total energy : -166.3573421 Eh change -0.4072113E-04 Eh gradient norm : 0.0018321 Eh/α predicted -0.1753136E-04 ( -56.95%) displ. norm : 0.3597300 α lambda -0.3605895E-04 maximum displ.: 0.2093347 α in ANC's #4, #6, #8, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -168.5322891 -0.168532E+03 0.510E-02 0.30 0.0 T 2 -168.5322903 -0.116971E-05 0.356E-02 0.30 1.0 T 3 -168.5322885 0.178355E-05 0.362E-02 0.30 1.0 T 4 -168.5322923 -0.380959E-05 0.463E-03 0.30 2.2 T 5 -168.5322927 -0.389640E-06 0.399E-03 0.30 2.5 T 6 -168.5322928 -0.156394E-06 0.110E-03 0.30 9.1 T 7 -168.5322929 -0.121172E-07 0.965E-04 0.30 10.4 T 8 -168.5322929 -0.536193E-08 0.309E-04 0.30 32.3 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.047 sec * total energy : -166.3573853 Eh change -0.4322922E-04 Eh gradient norm : 0.0013841 Eh/α predicted -0.1906692E-04 ( -55.89%) displ. norm : 0.3006392 α lambda -0.3117286E-04 maximum displ.: 0.1821849 α in ANC's #4, #6, #1, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -168.5323816 -0.168532E+03 0.439E-02 0.30 0.0 T 2 -168.5323816 0.260982E-08 0.345E-02 0.30 1.0 T 3 -168.5323820 -0.435947E-06 0.286E-02 0.30 1.0 T 4 -168.5323835 -0.149959E-05 0.785E-03 0.30 1.3 T 5 -168.5323843 -0.781999E-06 0.253E-03 0.30 4.0 T 6 -168.5323844 -0.489228E-07 0.128E-03 0.30 7.8 T 7 -168.5323844 -0.183241E-07 0.690E-04 0.30 14.5 T 8 -168.5323844 -0.157294E-08 0.268E-04 0.30 37.4 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.047 sec * total energy : -166.3574243 Eh change -0.3897315E-04 Eh gradient norm : 0.0012569 Eh/α predicted -0.1621430E-04 ( -58.40%) displ. norm : 0.2784370 α lambda -0.3025919E-04 maximum displ.: 0.1729325 α in ANC's #4, #6, #1, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -168.5323036 -0.168532E+03 0.401E-02 0.31 0.0 T 2 -168.5323035 0.143348E-06 0.285E-02 0.31 1.0 T 3 -168.5323018 0.166723E-05 0.282E-02 0.31 1.0 T 4 -168.5323046 -0.279571E-05 0.120E-02 0.31 1.0 T 5 -168.5323056 -0.925339E-06 0.130E-03 0.31 7.7 T 6 -168.5323056 -0.300583E-07 0.101E-03 0.31 9.9 T 7 -168.5323056 -0.650633E-08 0.734E-04 0.31 13.6 T 8 -168.5323056 -0.610416E-08 0.261E-04 0.31 38.3 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.048 sec * total energy : -166.3574633 Eh change -0.3900135E-04 Eh gradient norm : 0.0013241 Eh/α predicted -0.1565491E-04 ( -59.86%) displ. norm : 0.3012795 α lambda -0.3634839E-04 maximum displ.: 0.1901926 α in ANC's #4, #6, #1, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -168.5326396 -0.168533E+03 0.423E-02 0.31 0.0 T 2 -168.5326387 0.860079E-06 0.324E-02 0.31 1.0 T 3 -168.5326375 0.116548E-05 0.309E-02 0.31 1.0 T 4 -168.5326405 -0.294733E-05 0.168E-02 0.31 1.0 T 5 -168.5326420 -0.154510E-05 0.188E-03 0.31 5.3 T 6 -168.5326421 -0.446435E-07 0.126E-03 0.31 7.9 T 7 -168.5326421 -0.626750E-08 0.738E-04 0.31 13.6 T 8 -168.5326421 -0.777518E-08 0.290E-04 0.31 34.5 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.046 sec * total energy : -166.3575095 Eh change -0.4619693E-04 Eh gradient norm : 0.0016746 Eh/α predicted -0.1890806E-04 ( -59.07%) displ. norm : 0.3738466 α lambda -0.4486573E-04 maximum displ.: 0.2364446 α in ANC's #4, #6, #1, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -168.5317653 -0.168532E+03 0.510E-02 0.31 0.0 T 2 -168.5317648 0.474550E-06 0.389E-02 0.31 1.0 T 3 -168.5317633 0.146425E-05 0.372E-02 0.31 1.0 T 4 -168.5317671 -0.371178E-05 0.165E-02 0.31 1.0 T 5 -168.5317688 -0.172789E-05 0.266E-03 0.31 3.8 T 6 -168.5317689 -0.836462E-07 0.144E-03 0.31 7.0 T 7 -168.5317689 -0.234411E-08 0.109E-03 0.31 9.2 T 8 -168.5317689 -0.170766E-07 0.290E-04 0.31 34.5 T 9 -168.5317689 -0.191287E-08 0.194E-04 0.31 51.4 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.047 sec * total energy : -166.3575674 Eh change -0.5787819E-04 Eh gradient norm : 0.0020955 Eh/α predicted -0.2382935E-04 ( -58.83%) displ. norm : 0.2960822 α lambda -0.5340100E-04 maximum displ.: 0.1904111 α in ANC's #4, #6, #1, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -168.5319307 -0.168532E+03 0.377E-02 0.31 0.0 T 2 -168.5319301 0.560865E-06 0.307E-02 0.31 1.0 T 3 -168.5319304 -0.287582E-06 0.261E-02 0.31 1.0 T 4 -168.5319318 -0.138900E-05 0.121E-02 0.31 1.0 T 5 -168.5319327 -0.916211E-06 0.193E-03 0.31 5.2 T 6 -168.5319328 -0.433520E-07 0.112E-03 0.31 9.0 T 7 -168.5319328 -0.200222E-08 0.795E-04 0.31 12.6 T 8 -168.5319328 -0.986392E-08 0.235E-04 0.31 42.6 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.046 sec * total energy : -166.3576163 Eh change -0.4899386E-04 Eh gradient norm : 0.0018412 Eh/α predicted -0.2904464E-04 ( -40.72%) displ. norm : 0.5394496 α lambda -0.6835549E-04 maximum displ.: 0.3497882 α in ANC's #4, #6, #1, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -168.5317601 -0.168532E+03 0.653E-02 0.32 0.0 T 2 -168.5317596 0.546747E-06 0.530E-02 0.32 1.0 T 3 -168.5317606 -0.106998E-05 0.448E-02 0.32 1.0 T 4 -168.5317647 -0.403240E-05 0.139E-02 0.32 1.0 T 5 -168.5317663 -0.162304E-05 0.346E-03 0.32 2.9 T 6 -168.5317664 -0.102035E-06 0.179E-03 0.32 5.6 T 7 -168.5317664 -0.576350E-08 0.148E-03 0.32 6.7 T 8 -168.5317664 -0.276058E-07 0.398E-04 0.32 25.1 T 9 -168.5317664 -0.264501E-08 0.288E-04 0.32 34.8 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.047 sec * total energy : -166.3577059 Eh change -0.8960312E-04 Eh gradient norm : 0.0018899 Eh/α predicted -0.3859960E-04 ( -56.92%) displ. norm : 0.5729418 α lambda -0.7346470E-04 maximum displ.: 0.3783328 α in ANC's #4, #6, #1, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -168.5317615 -0.168532E+03 0.643E-02 0.32 0.0 T 2 -168.5317605 0.101829E-05 0.538E-02 0.32 1.0 T 3 -168.5317625 -0.196829E-05 0.439E-02 0.32 1.0 T 4 -168.5317668 -0.427943E-05 0.105E-02 0.32 1.0 T 5 -168.5317680 -0.119766E-05 0.372E-03 0.32 2.7 T 6 -168.5317680 -0.546391E-07 0.252E-03 0.32 4.0 T 7 -168.5317681 -0.778156E-07 0.103E-03 0.32 9.7 T 8 -168.5317681 -0.813594E-08 0.374E-04 0.32 26.7 T 9 -168.5317681 -0.843045E-09 0.248E-04 0.32 40.4 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.046 sec * total energy : -166.3578067 Eh change -0.1007120E-03 Eh gradient norm : 0.0017781 Eh/α predicted -0.4209243E-04 ( -58.21%) displ. norm : 0.6237720 α lambda -0.9085191E-04 maximum displ.: 0.4168985 α in ANC's #4, #6, #1, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -168.5318509 -0.168532E+03 0.670E-02 0.32 0.0 T 2 -168.5318481 0.279475E-05 0.563E-02 0.32 1.0 T 3 -168.5318495 -0.141850E-05 0.485E-02 0.32 1.0 T 4 -168.5318563 -0.683960E-05 0.172E-02 0.32 1.0 T 5 -168.5318587 -0.233239E-05 0.439E-03 0.32 2.3 T 6 -168.5318588 -0.165388E-06 0.234E-03 0.32 4.3 T 7 -168.5318589 -0.863955E-07 0.130E-03 0.32 7.7 T 8 -168.5318589 -0.672043E-08 0.439E-04 0.32 22.8 T 9 -168.5318589 -0.677574E-09 0.189E-04 0.32 52.8 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.046 sec * total energy : -166.3579289 Eh change -0.1222896E-03 Eh gradient norm : 0.0024837 Eh/α predicted -0.5328389E-04 ( -56.43%) displ. norm : 0.4563196 α lambda -0.1135837E-03 maximum displ.: 0.3092748 α in ANC's #4, #6, #1, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -168.5325104 -0.168533E+03 0.466E-02 0.33 0.0 T 2 -168.5325072 0.322881E-05 0.429E-02 0.33 1.0 T 3 -168.5325107 -0.352371E-05 0.324E-02 0.33 1.0 T 4 -168.5325137 -0.300264E-05 0.147E-02 0.33 1.0 T 5 -168.5325151 -0.143481E-05 0.322E-03 0.33 3.1 T 6 -168.5325153 -0.105835E-06 0.156E-03 0.33 6.4 T 7 -168.5325153 -0.365099E-07 0.108E-03 0.33 9.3 T 8 -168.5325153 -0.388835E-08 0.299E-04 0.33 33.4 T 9 -168.5325153 -0.391736E-09 0.151E-04 0.33 66.2 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.047 sec * total energy : -166.3580388 Eh change -0.1098225E-03 Eh gradient norm : 0.0022652 Eh/α predicted -0.6861740E-04 ( -37.52%) displ. norm : 0.5664458 α lambda -0.1590232E-03 maximum displ.: 0.3858846 α in ANC's #4, #6, #1, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -168.5327709 -0.168533E+03 0.584E-02 0.33 0.0 T 2 -168.5327639 0.700957E-05 0.555E-02 0.33 1.0 T 3 -168.5327718 -0.789132E-05 0.404E-02 0.33 1.0 T 4 -168.5327765 -0.471972E-05 0.196E-02 0.33 1.0 T 5 -168.5327790 -0.253532E-05 0.414E-03 0.33 2.4 T 6 -168.5327793 -0.201971E-06 0.180E-03 0.33 5.6 T 7 -168.5327793 -0.383786E-07 0.152E-03 0.33 6.6 T 8 -168.5327793 -0.906306E-08 0.374E-04 0.33 26.8 T 9 -168.5327793 -0.926917E-09 0.243E-04 0.33 41.2 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.048 sec * total energy : -166.3581851 Eh change -0.1463726E-03 Eh gradient norm : 0.0024967 Eh/α predicted -0.1050258E-03 ( -28.25%) displ. norm : 0.5522148 α lambda -0.1585772E-03 maximum displ.: 0.3796134 α in ANC's #4, #6, #1, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -168.5328985 -0.168533E+03 0.582E-02 0.33 0.0 T 2 -168.5328896 0.890717E-05 0.577E-02 0.33 1.0 T 3 -168.5329007 -0.110731E-04 0.389E-02 0.33 1.0 T 4 -168.5329044 -0.372206E-05 0.208E-02 0.33 1.0 T 5 -168.5329073 -0.286656E-05 0.430E-03 0.33 2.3 T 6 -168.5329075 -0.239744E-06 0.165E-03 0.33 6.1 T 7 -168.5329075 -0.272024E-07 0.161E-03 0.33 6.2 T 8 -168.5329076 -0.117139E-07 0.390E-04 0.33 25.6 T 9 -168.5329076 -0.140875E-08 0.279E-04 0.33 35.8 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.048 sec * total energy : -166.3583276 Eh change -0.1424597E-03 Eh gradient norm : 0.0025219 Eh/α predicted -0.1034659E-03 ( -27.37%) displ. norm : 0.5262527 α lambda -0.1461659E-03 maximum displ.: 0.3647107 α in ANC's #4, #6, #1, ... ........................................................................ .............................. CYCLE 89 .............................. ........................................................................ 1 -168.5329083 -0.168533E+03 0.563E-02 0.34 0.0 T 2 -168.5329008 0.748445E-05 0.555E-02 0.34 1.0 T 3 -168.5329103 -0.956232E-05 0.375E-02 0.34 1.0 T 4 -168.5329135 -0.318445E-05 0.200E-02 0.34 1.0 T 5 -168.5329163 -0.275637E-05 0.411E-03 0.34 2.4 T 6 -168.5329165 -0.220616E-06 0.153E-03 0.34 6.5 T 7 -168.5329165 -0.224335E-07 0.160E-03 0.34 6.2 T 8 -168.5329165 -0.132237E-07 0.386E-04 0.34 25.9 T 9 -168.5329165 -0.170172E-08 0.291E-04 0.34 34.3 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.046 sec * total energy : -166.3584542 Eh change -0.1266271E-03 Eh gradient norm : 0.0021800 Eh/α predicted -0.9332135E-04 ( -26.30%) displ. norm : 0.4708720 α lambda -0.1186714E-03 maximum displ.: 0.3295400 α in ANC's #4, #6, #1, ... ........................................................................ .............................. CYCLE 90 .............................. ........................................................................ 1 -168.5328252 -0.168533E+03 0.509E-02 0.34 0.0 T 2 -168.5328205 0.477502E-05 0.484E-02 0.34 1.0 T 3 -168.5328264 -0.594933E-05 0.346E-02 0.34 1.0 T 4 -168.5328291 -0.263779E-05 0.178E-02 0.34 1.0 T 5 -168.5328315 -0.245141E-05 0.347E-03 0.34 2.9 T 6 -168.5328317 -0.176200E-06 0.140E-03 0.34 7.1 T 7 -168.5328317 -0.259433E-07 0.140E-03 0.34 7.2 T 8 -168.5328317 -0.107185E-07 0.387E-04 0.34 25.8 T 9 -168.5328317 -0.158619E-08 0.274E-04 0.34 36.5 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.048 sec * total energy : -166.3585561 Eh change -0.1019075E-03 Eh gradient norm : 0.0020543 Eh/α predicted -0.7249082E-04 ( -28.87%) displ. norm : 0.4356850 α lambda -0.1046695E-03 maximum displ.: 0.3084127 α in ANC's #4, #6, #1, ... ........................................................................ .............................. CYCLE 91 .............................. ........................................................................ 1 -168.5333706 -0.168533E+03 0.474E-02 0.34 0.0 T 2 -168.5333680 0.267611E-05 0.430E-02 0.34 1.0 T 3 -168.5333711 -0.314463E-05 0.331E-02 0.34 1.0 T 4 -168.5333734 -0.233125E-05 0.156E-02 0.34 1.0 T 5 -168.5333756 -0.217981E-05 0.294E-03 0.34 3.4 T 6 -168.5333758 -0.141093E-06 0.135E-03 0.34 7.4 T 7 -168.5333758 -0.300427E-07 0.117E-03 0.34 8.5 T 8 -168.5333758 -0.652437E-08 0.364E-04 0.34 27.5 T 9 -168.5333758 -0.164300E-08 0.248E-04 0.34 40.4 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.047 sec * total energy : -166.3586451 Eh change -0.8898575E-04 Eh gradient norm : 0.0021131 Eh/α predicted -0.6227062E-04 ( -30.02%) displ. norm : 0.4679675 α lambda -0.1049208E-03 maximum displ.: 0.3319647 α in ANC's #4, #1, #6, ... ........................................................................ .............................. CYCLE 92 .............................. ........................................................................ 1 -168.5321386 -0.168532E+03 0.505E-02 0.35 0.0 T 2 -168.5321394 -0.853632E-06 0.384E-02 0.35 1.0 T 3 -168.5321376 0.184786E-05 0.388E-02 0.35 1.0 T 4 -168.5321417 -0.417803E-05 0.123E-02 0.35 1.0 T 5 -168.5321438 -0.206323E-05 0.332E-03 0.35 3.0 T 6 -168.5321439 -0.137217E-06 0.162E-03 0.35 6.2 T 7 -168.5321440 -0.422425E-07 0.110E-03 0.35 9.1 T 8 -168.5321440 -0.569733E-08 0.407E-04 0.35 24.6 T 9 -168.5321440 -0.125149E-08 0.279E-04 0.35 35.9 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.048 sec * total energy : -166.3587324 Eh change -0.8727296E-04 Eh gradient norm : 0.0023489 Eh/α predicted -0.6395028E-04 ( -26.72%) displ. norm : 0.4719309 α lambda -0.1030716E-03 maximum displ.: 0.3395641 α in ANC's #4, #1, #6, ... * RMSD in coord.: 0.8464045 α energy gain -0.1656384E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0036907899296794E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010096 0.010148 0.010255 0.010298 0.010366 0.010543 0.010580 0.010767 0.010884 0.011030 0.011234 Highest eigenvalues 2.248672 2.251078 2.313689 2.345600 2.380001 2.400536 ........................................................................ .............................. CYCLE 93 .............................. ........................................................................ 1 -168.5328839 -0.168533E+03 0.506E-02 0.35 0.0 T 2 -168.5328831 0.759119E-06 0.405E-02 0.35 1.0 T 3 -168.5328826 0.519436E-06 0.375E-02 0.35 1.0 T 4 -168.5328861 -0.352784E-05 0.141E-02 0.35 1.0 T 5 -168.5328882 -0.211059E-05 0.299E-03 0.35 3.3 T 6 -168.5328883 -0.113848E-06 0.166E-03 0.35 6.0 T 7 -168.5328884 -0.488376E-07 0.996E-04 0.35 10.0 T 8 -168.5328884 -0.638502E-08 0.370E-04 0.35 27.1 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.048 sec * total energy : -166.3588184 Eh change -0.8600254E-04 Eh gradient norm : 0.0019714 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0573194 α lambda -0.2559033E-04 maximum displ.: 0.0192667 α in ANC's #19, #2, #3, ... ........................................................................ .............................. CYCLE 94 .............................. ........................................................................ 1 -168.5344388 -0.168534E+03 0.115E-02 0.35 0.0 T 2 -168.5344388 -0.333051E-08 0.116E-02 0.35 1.0 T 3 -168.5344394 -0.637116E-06 0.530E-03 0.35 1.9 T 4 -168.5344394 0.210056E-07 0.398E-03 0.35 2.5 T 5 -168.5344395 -0.954348E-07 0.110E-03 0.35 9.1 T 6 -168.5344395 -0.157265E-07 0.305E-04 0.35 32.8 T 7 -168.5344395 -0.407994E-09 0.268E-04 0.35 37.3 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.047 sec * total energy : -166.3588488 Eh change -0.3044052E-04 Eh gradient norm : 0.0009251 Eh/α predicted -0.1306892E-04 ( -57.07%) displ. norm : 0.1754968 α lambda -0.5095136E-04 maximum displ.: 0.0579836 α in ANC's #2, #19, #3, ... ........................................................................ .............................. CYCLE 95 .............................. ........................................................................ 1 -168.5357576 -0.168536E+03 0.289E-02 0.34 0.0 T 2 -168.5357576 0.517607E-07 0.272E-02 0.34 1.0 T 3 -168.5357605 -0.291244E-05 0.165E-02 0.34 1.0 T 4 -168.5357608 -0.271687E-06 0.755E-03 0.34 1.3 T 5 -168.5357612 -0.391174E-06 0.369E-03 0.34 2.7 T 6 -168.5357615 -0.381692E-06 0.122E-03 0.34 8.2 T 7 -168.5357615 0.935358E-10 0.576E-04 0.34 17.4 T 8 -168.5357615 -0.645605E-08 0.295E-04 0.34 33.9 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.047 sec * total energy : -166.3588969 Eh change -0.4806806E-04 Eh gradient norm : 0.0021778 Eh/α predicted -0.2582727E-04 ( -46.27%) displ. norm : 0.1161519 α lambda -0.3434769E-04 maximum displ.: 0.0439627 α in ANC's #2, #3, #5, ... ........................................................................ .............................. CYCLE 96 .............................. ........................................................................ 1 -168.5354159 -0.168535E+03 0.179E-02 0.34 0.0 T 2 -168.5354151 0.820062E-06 0.205E-02 0.34 1.0 T 3 -168.5354169 -0.184765E-05 0.888E-03 0.34 1.1 T 4 -168.5354168 0.117938E-06 0.849E-03 0.34 1.2 T 5 -168.5354172 -0.402238E-06 0.248E-03 0.34 4.0 T 6 -168.5354173 -0.535516E-07 0.421E-04 0.34 23.8 T 7 -168.5354173 -0.221775E-09 0.453E-04 0.34 22.1 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.047 sec * total energy : -166.3589206 Eh change -0.2371047E-04 Eh gradient norm : 0.0018881 Eh/α predicted -0.1741098E-04 ( -26.57%) displ. norm : 0.2017662 α lambda -0.2982147E-04 maximum displ.: 0.0795669 α in ANC's #2, #3, #5, ... ........................................................................ .............................. CYCLE 97 .............................. ........................................................................ 1 -168.5346644 -0.168535E+03 0.259E-02 0.34 0.0 T 2 -168.5346635 0.829225E-06 0.244E-02 0.34 1.0 T 3 -168.5346651 -0.153291E-05 0.155E-02 0.34 1.0 T 4 -168.5346652 -0.170091E-06 0.129E-02 0.34 1.0 T 5 -168.5346661 -0.825898E-06 0.287E-03 0.34 3.5 T 6 -168.5346661 -0.709240E-07 0.803E-04 0.34 12.5 T 7 -168.5346661 -0.310683E-08 0.431E-04 0.34 23.2 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.047 sec * total energy : -166.3589532 Eh change -0.3261272E-04 Eh gradient norm : 0.0013848 Eh/α predicted -0.1518950E-04 ( -53.42%) displ. norm : 0.2155517 α lambda -0.3414017E-04 maximum displ.: 0.0907884 α in ANC's #2, #3, #5, ... ........................................................................ .............................. CYCLE 98 .............................. ........................................................................ 1 -168.5341938 -0.168534E+03 0.249E-02 0.34 0.0 T 2 -168.5341937 0.123488E-06 0.203E-02 0.34 1.0 T 3 -168.5341941 -0.397354E-06 0.146E-02 0.34 1.0 T 4 -168.5341942 -0.154693E-06 0.733E-03 0.34 1.4 T 5 -168.5341946 -0.362581E-06 0.108E-03 0.34 9.2 T 6 -168.5341946 -0.151495E-07 0.534E-04 0.34 18.7 T 7 -168.5341946 -0.215104E-08 0.493E-04 0.34 20.3 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.046 sec * total energy : -166.3589952 Eh change -0.4192885E-04 Eh gradient norm : 0.0014330 Eh/α predicted -0.1742473E-04 ( -58.44%) displ. norm : 0.3637592 α lambda -0.5631929E-04 maximum displ.: 0.1588569 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 99 .............................. ........................................................................ 1 -168.5333414 -0.168533E+03 0.410E-02 0.35 0.0 T 2 -168.5333407 0.685254E-06 0.345E-02 0.35 1.0 T 3 -168.5333419 -0.119115E-05 0.255E-02 0.35 1.0 T 4 -168.5333426 -0.689157E-06 0.110E-02 0.35 1.0 T 5 -168.5333437 -0.109337E-05 0.175E-03 0.35 5.7 T 6 -168.5333437 -0.387112E-07 0.810E-04 0.35 12.3 T 7 -168.5333437 -0.240254E-08 0.758E-04 0.35 13.2 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.048 sec * total energy : -166.3590611 Eh change -0.6598351E-04 Eh gradient norm : 0.0025650 Eh/α predicted -0.2981590E-04 ( -54.81%) displ. norm : 0.3172408 α lambda -0.6397202E-04 maximum displ.: 0.1430121 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 100 .............................. ........................................................................ 1 -168.5331422 -0.168533E+03 0.352E-02 0.35 0.0 T 2 -168.5331411 0.114983E-05 0.293E-02 0.35 1.0 T 3 -168.5331412 -0.118848E-06 0.259E-02 0.35 1.0 T 4 -168.5331433 -0.215290E-05 0.128E-02 0.35 1.0 T 5 -168.5331443 -0.921112E-06 0.200E-03 0.35 5.0 T 6 -168.5331443 -0.668243E-07 0.643E-04 0.35 15.6 T 7 -168.5331443 -0.123313E-08 0.403E-04 0.35 24.8 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.047 sec * total energy : -166.3591157 Eh change -0.5454143E-04 Eh gradient norm : 0.0027955 Eh/α predicted -0.3520797E-04 ( -35.45%) displ. norm : 0.4422276 α lambda -0.8644504E-04 maximum displ.: 0.2026260 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 101 .............................. ........................................................................ 1 -168.5331591 -0.168533E+03 0.493E-02 0.35 0.0 T 2 -168.5331533 0.581262E-05 0.457E-02 0.35 1.0 T 3 -168.5331588 -0.546767E-05 0.346E-02 0.35 1.0 T 4 -168.5331623 -0.356596E-05 0.210E-02 0.35 1.0 T 5 -168.5331646 -0.227955E-05 0.330E-03 0.35 3.0 T 6 -168.5331648 -0.175856E-06 0.923E-04 0.35 10.8 T 7 -168.5331648 -0.660066E-08 0.752E-04 0.35 13.3 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.046 sec * total energy : -166.3591888 Eh change -0.7309440E-04 Eh gradient norm : 0.0026675 Eh/α predicted -0.5168098E-04 ( -29.30%) displ. norm : 0.4832341 α lambda -0.9345420E-04 maximum displ.: 0.2266484 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 102 .............................. ........................................................................ 1 -168.5334312 -0.168533E+03 0.537E-02 0.36 0.0 T 2 -168.5334229 0.824953E-05 0.499E-02 0.36 1.0 T 3 -168.5334300 -0.711937E-05 0.390E-02 0.36 1.0 T 4 -168.5334351 -0.503124E-05 0.221E-02 0.35 1.0 T 5 -168.5334381 -0.302651E-05 0.391E-03 0.36 2.6 T 6 -168.5334383 -0.248245E-06 0.106E-03 0.36 9.4 T 7 -168.5334383 -0.971932E-08 0.947E-04 0.36 10.6 T 8 -168.5334383 -0.528993E-08 0.406E-04 0.36 24.6 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.047 sec * total energy : -166.3592705 Eh change -0.8173054E-04 Eh gradient norm : 0.0022560 Eh/α predicted -0.5763917E-04 ( -29.48%) displ. norm : 0.5379770 α lambda -0.1113576E-03 maximum displ.: 0.2578312 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 103 .............................. ........................................................................ 1 -168.5340273 -0.168534E+03 0.590E-02 0.36 0.0 T 2 -168.5340184 0.897006E-05 0.522E-02 0.36 1.0 T 3 -168.5340221 -0.370833E-05 0.466E-02 0.36 1.0 T 4 -168.5340312 -0.912102E-05 0.219E-02 0.36 1.0 T 5 -168.5340351 -0.389735E-05 0.419E-03 0.36 2.4 T 6 -168.5340354 -0.292228E-06 0.125E-03 0.36 8.0 T 7 -168.5340354 -0.181991E-07 0.105E-03 0.36 9.5 T 8 -168.5340354 -0.766795E-08 0.417E-04 0.36 24.0 T 9 -168.5340354 -0.906368E-09 0.198E-04 0.36 50.4 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.047 sec * total energy : -166.3593681 Eh change -0.9757670E-04 Eh gradient norm : 0.0020274 Eh/α predicted -0.7179456E-04 ( -26.42%) displ. norm : 0.5685146 α lambda -0.1206781E-03 maximum displ.: 0.2786344 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 104 .............................. ........................................................................ 1 -168.5345930 -0.168535E+03 0.618E-02 0.35 0.0 T 2 -168.5345868 0.620025E-05 0.496E-02 0.36 1.0 T 3 -168.5345795 0.734842E-05 0.546E-02 0.35 1.0 T 4 -168.5345964 -0.169552E-04 0.191E-02 0.35 1.0 T 5 -168.5345999 -0.344847E-05 0.372E-03 0.35 2.7 T 6 -168.5346001 -0.226450E-06 0.133E-03 0.35 7.5 T 7 -168.5346001 -0.283105E-07 0.118E-03 0.35 8.5 T 8 -168.5346001 -0.105088E-07 0.404E-04 0.35 24.7 T 9 -168.5346001 -0.725521E-09 0.207E-04 0.35 48.3 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.047 sec * total energy : -166.3594714 Eh change -0.1033255E-03 Eh gradient norm : 0.0024122 Eh/α predicted -0.7984191E-04 ( -22.73%) displ. norm : 0.5310742 α lambda -0.1089158E-03 maximum displ.: 0.2670865 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 105 .............................. ........................................................................ 1 -168.5351180 -0.168535E+03 0.577E-02 0.35 0.0 T 2 -168.5351164 0.159886E-05 0.413E-02 0.35 1.0 T 3 -168.5351014 0.150170E-04 0.546E-02 0.35 1.0 T 4 -168.5351211 -0.196898E-04 0.141E-02 0.35 1.0 T 5 -168.5351227 -0.157275E-05 0.279E-03 0.35 3.6 T 6 -168.5351227 -0.948092E-07 0.113E-03 0.35 8.9 T 7 -168.5351228 -0.183028E-07 0.124E-03 0.35 8.1 T 8 -168.5351228 -0.112076E-07 0.350E-04 0.35 28.6 T 9 -168.5351228 -0.650346E-09 0.156E-04 0.35 64.2 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.047 sec * total energy : -166.3595626 Eh change -0.9113792E-04 Eh gradient norm : 0.0027389 Eh/α predicted -0.6981759E-04 ( -23.39%) displ. norm : 0.4858384 α lambda -0.9739225E-04 maximum displ.: 0.2502645 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 106 .............................. ........................................................................ 1 -168.5353911 -0.168535E+03 0.536E-02 0.35 0.0 T 2 -168.5353917 -0.602127E-06 0.356E-02 0.35 1.0 T 3 -168.5353810 0.106980E-04 0.474E-02 0.35 1.0 T 4 -168.5353937 -0.127072E-04 0.105E-02 0.35 1.0 T 5 -168.5353945 -0.817902E-06 0.284E-03 0.35 3.5 T 6 -168.5353945 -0.626800E-07 0.117E-03 0.35 8.5 T 7 -168.5353946 -0.160120E-07 0.113E-03 0.35 8.8 T 8 -168.5353946 -0.494020E-08 0.278E-04 0.35 36.0 T 9 -168.5353946 -0.950820E-09 0.123E-04 0.35 81.2 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.046 sec * total energy : -166.3596480 Eh change -0.8540642E-04 Eh gradient norm : 0.0025984 Eh/α predicted -0.6019115E-04 ( -29.52%) displ. norm : 0.5227166 α lambda -0.1118478E-03 maximum displ.: 0.2738680 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 107 .............................. ........................................................................ 1 -168.5352544 -0.168535E+03 0.592E-02 0.34 0.0 T 2 -168.5352559 -0.147095E-05 0.387E-02 0.35 1.0 T 3 -168.5352475 0.844167E-05 0.486E-02 0.34 1.0 T 4 -168.5352579 -0.104444E-04 0.751E-03 0.34 1.3 T 5 -168.5352585 -0.588959E-06 0.335E-03 0.35 3.0 T 6 -168.5352586 -0.481121E-07 0.140E-03 0.35 7.1 T 7 -168.5352586 -0.187067E-07 0.115E-03 0.35 8.7 T 8 -168.5352586 -0.568619E-08 0.358E-04 0.35 27.9 T 9 -168.5352586 -0.124376E-08 0.131E-04 0.35 76.6 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.046 sec * total energy : -166.3597465 Eh change -0.9852508E-04 Eh gradient norm : 0.0023082 Eh/α predicted -0.7120560E-04 ( -27.73%) displ. norm : 0.5616382 α lambda -0.1263870E-03 maximum displ.: 0.2998056 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 108 .............................. ........................................................................ 1 -168.5349899 -0.168535E+03 0.656E-02 0.34 0.0 T 2 -168.5349916 -0.167954E-05 0.434E-02 0.34 1.0 T 3 -168.5349820 0.964261E-05 0.539E-02 0.34 1.0 T 4 -168.5349944 -0.123999E-04 0.652E-03 0.34 1.5 T 5 -168.5349950 -0.631241E-06 0.320E-03 0.34 3.1 T 6 -168.5349950 -0.372257E-07 0.129E-03 0.34 7.8 T 7 -168.5349951 -0.169682E-07 0.524E-04 0.34 19.1 T 8 -168.5349951 -0.451558E-08 0.427E-04 0.34 23.4 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.047 sec * total energy : -166.3598571 Eh change -0.1106397E-03 Eh gradient norm : 0.0024719 Eh/α predicted -0.8313115E-04 ( -24.86%) displ. norm : 0.6100575 α lambda -0.1355859E-03 maximum displ.: 0.3296108 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 109 .............................. ........................................................................ 1 -168.5341951 -0.168534E+03 0.732E-02 0.34 0.0 T 2 -168.5341964 -0.127911E-05 0.491E-02 0.34 1.0 T 3 -168.5341842 0.122054E-04 0.594E-02 0.34 1.0 T 4 -168.5342005 -0.162839E-04 0.893E-03 0.34 1.1 T 5 -168.5342013 -0.816609E-06 0.349E-03 0.34 2.9 T 6 -168.5342013 -0.499828E-07 0.154E-03 0.34 6.5 T 7 -168.5342014 -0.282997E-07 0.889E-04 0.34 11.2 T 8 -168.5342014 -0.515755E-08 0.565E-04 0.34 17.7 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.047 sec * total energy : -166.3599747 Eh change -0.1175580E-03 Eh gradient norm : 0.0031459 Eh/α predicted -0.9302628E-04 ( -20.87%) displ. norm : 0.6047323 α lambda -0.1331810E-03 maximum displ.: 0.3322746 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 110 .............................. ........................................................................ 1 -168.5342197 -0.168534E+03 0.748E-02 0.34 0.0 T 2 -168.5342201 -0.395741E-06 0.512E-02 0.34 1.0 T 3 -168.5342086 0.114565E-04 0.582E-02 0.34 1.0 T 4 -168.5342250 -0.164284E-04 0.142E-02 0.34 1.0 T 5 -168.5342262 -0.115284E-05 0.384E-03 0.34 2.6 T 6 -168.5342263 -0.618118E-07 0.217E-03 0.34 4.6 T 7 -168.5342263 -0.426361E-07 0.129E-03 0.34 7.7 T 8 -168.5342263 -0.140376E-07 0.535E-04 0.34 18.7 T 9 -168.5342263 -0.188237E-08 0.298E-04 0.34 33.5 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.046 sec * total energy : -166.3600892 Eh change -0.1144949E-03 Eh gradient norm : 0.0033672 Eh/α predicted -0.9094730E-04 ( -20.57%) displ. norm : 0.6238580 α lambda -0.1342848E-03 maximum displ.: 0.3452398 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 111 .............................. ........................................................................ 1 -168.5336010 -0.168534E+03 0.784E-02 0.34 0.0 T 2 -168.5335997 0.130529E-05 0.544E-02 0.34 1.0 T 3 -168.5335850 0.146762E-04 0.606E-02 0.33 1.0 T 4 -168.5336060 -0.209997E-04 0.228E-02 0.34 1.0 T 5 -168.5336084 -0.235425E-05 0.468E-03 0.34 2.1 T 6 -168.5336085 -0.145670E-06 0.233E-03 0.34 4.3 T 7 -168.5336086 -0.303218E-07 0.140E-03 0.34 7.1 T 8 -168.5336086 -0.173995E-07 0.526E-04 0.34 19.0 T 9 -168.5336086 -0.131556E-08 0.324E-04 0.34 30.9 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.047 sec * total energy : -166.3602078 Eh change -0.1185956E-03 Eh gradient norm : 0.0034836 Eh/α predicted -0.9327546E-04 ( -21.35%) displ. norm : 0.6379639 α lambda -0.1599486E-03 maximum displ.: 0.3594722 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 112 .............................. ........................................................................ 1 -168.5357762 -0.168536E+03 0.838E-02 0.33 0.0 T 2 -168.5357735 0.267677E-05 0.600E-02 0.33 1.0 T 3 -168.5357599 0.136531E-04 0.634E-02 0.33 1.0 T 4 -168.5357815 -0.216479E-04 0.294E-02 0.33 1.0 T 5 -168.5357853 -0.381362E-05 0.533E-03 0.33 1.9 T 6 -168.5357855 -0.214840E-06 0.233E-03 0.33 4.3 T 7 -168.5357856 -0.235349E-07 0.146E-03 0.33 6.9 T 8 -168.5357856 -0.151544E-07 0.561E-04 0.33 17.8 T 9 -168.5357856 -0.165909E-08 0.351E-04 0.33 28.5 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.045 sec * total energy : -166.3603467 Eh change -0.1389713E-03 Eh gradient norm : 0.0029909 Eh/α predicted -0.1125247E-03 ( -19.03%) displ. norm : 0.7709381 α lambda -0.1911016E-03 maximum displ.: 0.4297676 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 113 .............................. ........................................................................ 1 -168.5328862 -0.168533E+03 0.996E-02 0.33 0.0 T 2 -168.5328820 0.419502E-05 0.708E-02 0.33 1.0 T 3 -168.5328525 0.295285E-04 0.824E-02 0.33 1.0 T 4 -168.5328942 -0.417516E-04 0.336E-02 0.33 1.0 T 5 -168.5328994 -0.514801E-05 0.620E-03 0.33 1.6 T 6 -168.5328997 -0.329580E-06 0.239E-03 0.33 4.2 T 7 -168.5328997 -0.184595E-07 0.185E-03 0.33 5.4 T 8 -168.5328998 -0.193288E-07 0.596E-04 0.33 16.8 T 9 -168.5328998 -0.219325E-08 0.440E-04 0.33 22.8 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.047 sec * total energy : -166.3605136 Eh change -0.1668688E-03 Eh gradient norm : 0.0043424 Eh/α predicted -0.1523407E-03 ( -8.71%) displ. norm : 0.6483056 α lambda -0.2439773E-03 maximum displ.: 0.3614472 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 114 .............................. ........................................................................ 1 -168.5373266 -0.168537E+03 0.911E-02 0.32 0.0 T 2 -168.5373181 0.846721E-05 0.713E-02 0.32 1.0 T 3 -168.5373040 0.140881E-04 0.766E-02 0.32 1.0 T 4 -168.5373362 -0.321398E-04 0.303E-02 0.32 1.0 T 5 -168.5373409 -0.477627E-05 0.631E-03 0.32 1.6 T 6 -168.5373413 -0.373105E-06 0.198E-03 0.32 5.0 T 7 -168.5373413 -0.560965E-08 0.176E-03 0.32 5.7 T 8 -168.5373413 -0.150816E-07 0.531E-04 0.32 18.8 T 9 -168.5373413 -0.105209E-08 0.447E-04 0.32 22.4 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.046 sec * total energy : -166.3607018 Eh change -0.1881964E-03 Eh gradient norm : 0.0047569 Eh/α predicted -0.1732615E-03 ( -7.94%) displ. norm : 0.7789034 α lambda -0.2043934E-03 maximum displ.: 0.4385639 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 115 .............................. ........................................................................ 1 -168.5328453 -0.168533E+03 0.102E-01 0.32 0.0 T 2 -168.5328486 -0.330438E-05 0.662E-02 0.32 1.0 T 3 -168.5328224 0.262281E-04 0.829E-02 0.32 1.0 T 4 -168.5328533 -0.309017E-04 0.147E-02 0.32 1.0 T 5 -168.5328554 -0.217176E-05 0.530E-03 0.32 1.9 T 6 -168.5328556 -0.185323E-06 0.190E-03 0.32 5.3 T 7 -168.5328557 -0.247358E-07 0.215E-03 0.32 4.6 T 8 -168.5328557 -0.243970E-07 0.506E-04 0.32 19.8 T 9 -168.5328557 -0.471877E-08 0.290E-04 0.32 34.5 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.047 sec * total energy : -166.3608728 Eh change -0.1709580E-03 Eh gradient norm : 0.0053859 Eh/α predicted -0.1642028E-03 ( -3.95%) displ. norm : 0.5915493 α lambda -0.2323739E-03 maximum displ.: 0.3236476 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 116 .............................. ........................................................................ 1 -168.5362182 -0.168536E+03 0.814E-02 0.32 0.0 T 2 -168.5362227 -0.458278E-05 0.561E-02 0.32 1.0 T 3 -168.5362144 0.833646E-05 0.635E-02 0.32 1.0 T 4 -168.5362247 -0.103378E-04 0.149E-02 0.32 1.0 T 5 -168.5362280 -0.325517E-05 0.626E-03 0.32 1.6 T 6 -168.5362284 -0.381177E-06 0.165E-03 0.32 6.0 T 7 -168.5362284 -0.489231E-08 0.176E-03 0.32 5.7 T 8 -168.5362284 -0.165617E-07 0.469E-04 0.32 21.3 T 9 -168.5362284 -0.211966E-08 0.300E-04 0.32 33.3 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.046 sec * total energy : -166.3610356 Eh change -0.1628353E-03 Eh gradient norm : 0.0045410 Eh/α predicted -0.1568473E-03 ( -3.68%) displ. norm : 0.7282078 α lambda -0.1768432E-03 maximum displ.: 0.4143550 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 117 .............................. ........................................................................ 1 -168.5304900 -0.168530E+03 0.926E-02 0.31 0.0 T 2 -168.5304916 -0.158483E-05 0.631E-02 0.31 1.0 T 3 -168.5304691 0.224329E-04 0.787E-02 0.31 1.0 T 4 -168.5304974 -0.283115E-04 0.152E-02 0.31 1.0 T 5 -168.5304997 -0.227332E-05 0.517E-03 0.31 1.9 T 6 -168.5304999 -0.186335E-06 0.198E-03 0.31 5.0 T 7 -168.5304999 -0.341618E-07 0.188E-03 0.31 5.3 T 8 -168.5304999 -0.112388E-07 0.492E-04 0.31 20.3 T 9 -168.5304999 -0.499142E-08 0.244E-04 0.31 40.9 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.046 sec * total energy : -166.3611705 Eh change -0.1349352E-03 Eh gradient norm : 0.0060910 Eh/α predicted -0.1353107E-03 ( 0.28%) displ. norm : 0.5084129 α lambda -0.2213557E-03 maximum displ.: 0.2912093 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 118 .............................. ........................................................................ 1 -168.5340784 -0.168534E+03 0.654E-02 0.31 0.0 T 2 -168.5340785 -0.114092E-06 0.522E-02 0.31 1.0 T 3 -168.5340795 -0.101477E-05 0.440E-02 0.31 1.0 T 4 -168.5340843 -0.477802E-05 0.140E-02 0.31 1.0 T 5 -168.5340859 -0.166798E-05 0.354E-03 0.31 2.8 T 6 -168.5340860 -0.108524E-06 0.219E-03 0.31 4.6 T 7 -168.5340861 -0.229465E-07 0.120E-03 0.31 8.4 T 8 -168.5340861 -0.504909E-08 0.400E-04 0.31 25.0 T 9 -168.5340861 -0.353194E-08 0.228E-04 0.31 43.9 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.046 sec * total energy : -166.3613353 Eh change -0.1647145E-03 Eh gradient norm : 0.0060209 Eh/α predicted -0.1392868E-03 ( -15.44%) displ. norm : 0.6216755 α lambda -0.2087226E-03 maximum displ.: 0.3612598 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 119 .............................. ........................................................................ 1 -168.5347665 -0.168535E+03 0.783E-02 0.30 0.0 T 2 -168.5347672 -0.737193E-06 0.539E-02 0.31 1.0 T 3 -168.5347506 0.166369E-04 0.647E-02 0.30 1.0 T 4 -168.5347734 -0.228367E-04 0.134E-02 0.31 1.0 T 5 -168.5347749 -0.147195E-05 0.451E-03 0.31 2.2 T 6 -168.5347750 -0.121245E-06 0.185E-03 0.31 5.4 T 7 -168.5347751 -0.418902E-07 0.172E-03 0.31 5.8 T 8 -168.5347751 -0.141407E-07 0.430E-04 0.31 23.3 T 9 -168.5347751 -0.257006E-08 0.151E-04 0.31 66.2 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.046 sec * total energy : -166.3615022 Eh change -0.1669613E-03 Eh gradient norm : 0.0072130 Eh/α predicted -0.1447013E-03 ( -13.33%) displ. norm : 0.6392725 α lambda -0.2314050E-03 maximum displ.: 0.3709916 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 120 .............................. ........................................................................ 1 -168.5369049 -0.168537E+03 0.803E-02 0.29 0.0 T 2 -168.5369004 0.450643E-05 0.576E-02 0.30 1.0 T 3 -168.5368745 0.258703E-04 0.707E-02 0.30 1.0 T 4 -168.5369119 -0.373729E-04 0.214E-02 0.30 1.0 T 5 -168.5369150 -0.303356E-05 0.528E-03 0.30 1.9 T 6 -168.5369152 -0.211234E-06 0.223E-03 0.30 4.5 T 7 -168.5369152 -0.371375E-07 0.174E-03 0.30 5.8 T 8 -168.5369152 -0.399737E-07 0.483E-04 0.30 20.7 T 9 -168.5369152 -0.721514E-09 0.284E-04 0.30 35.2 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.046 sec * total energy : -166.3616849 Eh change -0.1826854E-03 Eh gradient norm : 0.0055224 Eh/α predicted -0.1629923E-03 ( -10.78%) displ. norm : 0.7816358 α lambda -0.2301261E-03 maximum displ.: 0.4547962 α in ANC's #2, #1, #5, ... * RMSD in coord.: 1.3260779 α energy gain -0.2952499E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0074935687271485E-002 Lowest eigenvalues of input Hessian 0.010000 0.010036 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010109 0.010263 0.010307 0.010396 0.010473 0.010618 0.010799 0.010830 0.011089 0.011273 Highest eigenvalues 2.243438 2.250523 2.308576 2.333600 2.372506 2.400679 ........................................................................ .............................. CYCLE 121 .............................. ........................................................................ 1 -168.5328940 -0.168533E+03 0.991E-02 0.30 0.0 T 2 -168.5328879 0.612955E-05 0.704E-02 0.30 1.0 T 3 -168.5328393 0.485839E-04 0.907E-02 0.30 1.0 T 4 -168.5329052 -0.659056E-04 0.279E-02 0.30 1.0 T 5 -168.5329104 -0.519883E-05 0.691E-03 0.30 1.4 T 6 -168.5329108 -0.400918E-06 0.261E-03 0.30 3.8 T 7 -168.5329108 -0.200100E-07 0.199E-03 0.30 5.0 T 8 -168.5329109 -0.474675E-07 0.644E-04 0.30 15.5 T 9 -168.5329109 -0.209297E-08 0.427E-04 0.30 23.4 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.046 sec * total energy : -166.3618670 Eh change -0.1820550E-03 Eh gradient norm : 0.0067510 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0481103 α lambda -0.8223522E-04 maximum displ.: 0.0156955 α in ANC's #2, #8, #18, ... ........................................................................ .............................. CYCLE 122 .............................. ........................................................................ 1 -168.5376549 -0.168538E+03 0.147E-02 0.30 0.0 T 2 -168.5376560 -0.108116E-05 0.129E-02 0.30 1.0 T 3 -168.5376566 -0.672365E-06 0.857E-03 0.30 1.2 T 4 -168.5376567 -0.326902E-07 0.358E-03 0.30 2.8 T 5 -168.5376568 -0.190645E-06 0.205E-03 0.30 4.9 T 6 -168.5376569 -0.215295E-07 0.617E-04 0.30 16.2 T 7 -168.5376569 -0.413647E-08 0.399E-04 0.30 25.1 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.046 sec * total energy : -166.3619366 Eh change -0.6963779E-04 Eh gradient norm : 0.0023618 Eh/α predicted -0.4962516E-04 ( -28.74%) displ. norm : 0.0794572 α lambda -0.5853585E-04 maximum displ.: 0.0365817 α in ANC's #2, #8, #5, ... ........................................................................ .............................. CYCLE 123 .............................. ........................................................................ 1 -168.5407208 -0.168541E+03 0.170E-02 0.29 0.0 T 2 -168.5407211 -0.278488E-06 0.170E-02 0.29 1.0 T 3 -168.5407222 -0.114982E-05 0.870E-03 0.29 1.1 T 4 -168.5407223 -0.605769E-07 0.331E-03 0.29 3.0 T 5 -168.5407224 -0.136806E-06 0.211E-03 0.29 4.7 T 6 -168.5407224 -0.272846E-07 0.581E-04 0.29 17.2 T 7 -168.5407224 -0.185301E-08 0.427E-04 0.29 23.4 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.046 sec * total energy : -166.3619775 Eh change -0.4093037E-04 Eh gradient norm : 0.0018365 Eh/α predicted -0.2945345E-04 ( -28.04%) displ. norm : 0.1604232 α lambda -0.4425297E-04 maximum displ.: 0.0806409 α in ANC's #2, #8, #5, ... ........................................................................ .............................. CYCLE 124 .............................. ........................................................................ 1 -168.5420597 -0.168542E+03 0.280E-02 0.29 0.0 T 2 -168.5420594 0.349628E-06 0.253E-02 0.29 1.0 T 3 -168.5420613 -0.188569E-05 0.167E-02 0.29 1.0 T 4 -168.5420620 -0.727314E-06 0.496E-03 0.29 2.0 T 5 -168.5420622 -0.190730E-06 0.307E-03 0.29 3.3 T 6 -168.5420622 -0.605763E-07 0.848E-04 0.29 11.8 T 7 -168.5420622 -0.243605E-08 0.659E-04 0.29 15.2 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.045 sec * total energy : -166.3620218 Eh change -0.4429013E-04 Eh gradient norm : 0.0035998 Eh/α predicted -0.2244123E-04 ( -49.33%) displ. norm : 0.1309855 α lambda -0.4883462E-04 maximum displ.: 0.0751655 α in ANC's #2, #8, #5, ... ........................................................................ .............................. CYCLE 125 .............................. ........................................................................ 1 -168.5411891 -0.168541E+03 0.202E-02 0.29 0.0 T 2 -168.5411884 0.719364E-06 0.191E-02 0.29 1.0 T 3 -168.5411900 -0.158789E-05 0.119E-02 0.29 1.0 T 4 -168.5411903 -0.336051E-06 0.675E-03 0.29 1.5 T 5 -168.5411906 -0.249499E-06 0.221E-03 0.29 4.5 T 6 -168.5411906 -0.406066E-07 0.553E-04 0.29 18.1 T 7 -168.5411906 -0.105223E-08 0.510E-04 0.29 19.6 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.045 sec * total energy : -166.3620611 Eh change -0.3929034E-04 Eh gradient norm : 0.0031431 Eh/α predicted -0.2483694E-04 ( -36.79%) displ. norm : 0.2434814 α lambda -0.8797813E-04 maximum displ.: 0.1327554 α in ANC's #2, #8, #5, ... ........................................................................ .............................. CYCLE 126 .............................. ........................................................................ 1 -168.5384446 -0.168538E+03 0.338E-02 0.29 0.0 T 2 -168.5384452 -0.648264E-06 0.251E-02 0.29 1.0 T 3 -168.5384445 0.723142E-06 0.258E-02 0.29 1.0 T 4 -168.5384471 -0.260600E-05 0.356E-03 0.29 2.8 T 5 -168.5384475 -0.393409E-06 0.265E-03 0.29 3.8 T 6 -168.5384475 -0.366394E-07 0.888E-04 0.29 11.3 T 7 -168.5384475 -0.580587E-08 0.482E-04 0.29 20.8 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.045 sec * total energy : -166.3621320 Eh change -0.7092614E-04 Eh gradient norm : 0.0026507 Eh/α predicted -0.4659658E-04 ( -34.30%) displ. norm : 0.3576791 α lambda -0.1074243E-03 maximum displ.: 0.2005447 α in ANC's #2, #5, #8, ... ........................................................................ .............................. CYCLE 127 .............................. ........................................................................ 1 -168.5357296 -0.168536E+03 0.476E-02 0.29 0.0 T 2 -168.5357308 -0.125487E-05 0.346E-02 0.29 1.0 T 3 -168.5357284 0.244521E-05 0.367E-02 0.29 1.0 T 4 -168.5357344 -0.600227E-05 0.425E-03 0.29 2.4 T 5 -168.5357350 -0.647951E-06 0.385E-03 0.29 2.6 T 6 -168.5357351 -0.100453E-06 0.106E-03 0.29 9.4 T 7 -168.5357351 -0.101110E-07 0.700E-04 0.29 14.3 T 8 -168.5357351 -0.792843E-08 0.411E-04 0.29 24.3 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.045 sec * total energy : -166.3622222 Eh change -0.9016968E-04 Eh gradient norm : 0.0043490 Eh/α predicted -0.6058272E-04 ( -32.81%) displ. norm : 0.4109501 α lambda -0.1316610E-03 maximum displ.: 0.2322020 α in ANC's #2, #5, #8, ... ........................................................................ .............................. CYCLE 128 .............................. ........................................................................ 1 -168.5340533 -0.168534E+03 0.541E-02 0.28 0.0 T 2 -168.5340547 -0.137423E-05 0.404E-02 0.29 1.0 T 3 -168.5340531 0.152869E-05 0.397E-02 0.28 1.0 T 4 -168.5340592 -0.610904E-05 0.482E-03 0.28 2.1 T 5 -168.5340600 -0.753885E-06 0.448E-03 0.28 2.2 T 6 -168.5340602 -0.192192E-06 0.142E-03 0.28 7.1 T 7 -168.5340602 -0.242105E-07 0.114E-03 0.28 8.8 T 8 -168.5340602 -0.317104E-08 0.382E-04 0.28 26.2 T 9 -168.5340602 -0.152195E-08 0.299E-04 0.28 33.5 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.046 sec * total energy : -166.3623378 Eh change -0.1155735E-03 Eh gradient norm : 0.0055622 Eh/α predicted -0.7695103E-04 ( -33.42%) displ. norm : 0.5063477 α lambda -0.1911108E-03 maximum displ.: 0.2895060 α in ANC's #2, #5, #8, ... ........................................................................ .............................. CYCLE 129 .............................. ........................................................................ 1 -168.5338867 -0.168534E+03 0.674E-02 0.28 0.0 T 2 -168.5338871 -0.362938E-06 0.538E-02 0.28 1.0 T 3 -168.5338889 -0.181407E-05 0.459E-02 0.28 1.0 T 4 -168.5338953 -0.641950E-05 0.979E-03 0.28 1.0 T 5 -168.5338969 -0.159987E-05 0.610E-03 0.28 1.6 T 6 -168.5338972 -0.259347E-06 0.188E-03 0.28 5.3 T 7 -168.5338972 -0.522997E-07 0.142E-03 0.28 7.1 T 8 -168.5338973 -0.556005E-08 0.469E-04 0.28 21.3 T 9 -168.5338973 -0.146710E-08 0.412E-04 0.28 24.3 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.045 sec * total energy : -166.3625030 Eh change -0.1652116E-03 Eh gradient norm : 0.0056361 Eh/α predicted -0.1200614E-03 ( -27.33%) displ. norm : 0.5811319 α lambda -0.2277105E-03 maximum displ.: 0.3345475 α in ANC's #2, #5, #8, ... ........................................................................ .............................. CYCLE 130 .............................. ........................................................................ 1 -168.5351634 -0.168535E+03 0.791E-02 0.27 0.0 T 2 -168.5351610 0.232819E-05 0.667E-02 0.27 1.0 T 3 -168.5351677 -0.670536E-05 0.513E-02 0.27 1.0 T 4 -168.5351742 -0.649734E-05 0.163E-02 0.27 1.0 T 5 -168.5351771 -0.283498E-05 0.706E-03 0.27 1.4 T 6 -168.5351775 -0.402298E-06 0.210E-03 0.27 4.8 T 7 -168.5351775 -0.525079E-07 0.184E-03 0.27 5.4 T 8 -168.5351776 -0.149597E-07 0.529E-04 0.27 18.9 T 9 -168.5351776 -0.183826E-08 0.412E-04 0.27 24.3 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.044 sec * total energy : -166.3626958 Eh change -0.1928672E-03 Eh gradient norm : 0.0051717 Eh/α predicted -0.1522975E-03 ( -21.04%) displ. norm : 0.6094201 α lambda -0.2330033E-03 maximum displ.: 0.3516891 α in ANC's #2, #5, #8, ... ........................................................................ .............................. CYCLE 131 .............................. ........................................................................ 1 -168.5369866 -0.168537E+03 0.850E-02 0.26 0.0 T 2 -168.5369821 0.455101E-05 0.731E-02 0.27 1.0 T 3 -168.5369916 -0.950771E-05 0.539E-02 0.27 1.0 T 4 -168.5369980 -0.647397E-05 0.210E-02 0.26 1.0 T 5 -168.5370018 -0.374707E-05 0.725E-03 0.27 1.4 T 6 -168.5370022 -0.453754E-06 0.217E-03 0.27 4.6 T 7 -168.5370023 -0.463554E-07 0.201E-03 0.27 5.0 T 8 -168.5370023 -0.215580E-07 0.553E-04 0.27 18.1 T 9 -168.5370023 -0.351594E-08 0.350E-04 0.27 28.6 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.045 sec * total energy : -166.3629015 Eh change -0.2056460E-03 Eh gradient norm : 0.0046888 Eh/α predicted -0.1597602E-03 ( -22.31%) displ. norm : 0.6723243 α lambda -0.2817466E-03 maximum displ.: 0.3853348 α in ANC's #2, #5, #8, ... ........................................................................ .............................. CYCLE 132 .............................. ........................................................................ 1 -168.5388679 -0.168539E+03 0.966E-02 0.26 0.0 T 2 -168.5388615 0.647940E-05 0.835E-02 0.26 1.0 T 3 -168.5388741 -0.126108E-04 0.608E-02 0.26 1.0 T 4 -168.5388812 -0.716986E-05 0.278E-02 0.25 1.0 T 5 -168.5388870 -0.574765E-05 0.773E-03 0.26 1.3 T 6 -168.5388875 -0.559446E-06 0.238E-03 0.26 4.2 T 7 -168.5388876 -0.511792E-07 0.223E-03 0.26 4.5 T 8 -168.5388876 -0.258553E-07 0.629E-04 0.26 15.9 T 9 -168.5388876 -0.757018E-08 0.347E-04 0.26 28.8 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.044 sec * total energy : -166.3631650 Eh change -0.2634745E-03 Eh gradient norm : 0.0044368 Eh/α predicted -0.2045374E-03 ( -22.37%) displ. norm : 0.7436224 α lambda -0.3812898E-03 maximum displ.: 0.4180460 α in ANC's #2, #5, #8, ... ........................................................................ .............................. CYCLE 133 .............................. ........................................................................ 1 -168.5417201 -0.168542E+03 0.110E-01 0.24 0.0 T 2 -168.5417118 0.827659E-05 0.975E-02 0.25 1.0 T 3 -168.5417311 -0.192951E-04 0.675E-02 0.25 1.0 T 4 -168.5417365 -0.542785E-05 0.365E-02 0.24 1.0 T 5 -168.5417458 -0.932079E-05 0.807E-03 0.25 1.2 T 6 -168.5417465 -0.654662E-06 0.271E-03 0.25 3.7 T 7 -168.5417466 -0.783641E-07 0.244E-03 0.25 4.1 T 8 -168.5417466 -0.293081E-07 0.804E-04 0.25 12.4 T 9 -168.5417466 -0.126549E-07 0.399E-04 0.25 25.1 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.044 sec * total energy : -166.3635259 Eh change -0.3609546E-03 Eh gradient norm : 0.0043732 Eh/α predicted -0.2960431E-03 ( -17.98%) displ. norm : 0.8504816 α lambda -0.4811491E-03 maximum displ.: 0.4713283 α in ANC's #2, #5, #8, ... ........................................................................ .............................. CYCLE 134 .............................. ........................................................................ 1 -168.5391804 -0.168539E+03 0.129E-01 0.23 0.0 T 2 -168.5391735 0.681671E-05 0.114E-01 0.24 1.0 T 3 -168.5392028 -0.292627E-04 0.755E-02 0.24 1.0 T 4 -168.5392082 -0.542056E-05 0.319E-02 0.23 1.0 T 5 -168.5392185 -0.103135E-04 0.959E-03 0.24 1.0 T 6 -168.5392195 -0.924184E-06 0.272E-03 0.24 3.7 T 7 -168.5392195 0.808012E-08 0.242E-03 0.24 4.1 T 8 -168.5392196 -0.143039E-06 0.102E-03 0.24 9.8 T 9 -168.5392196 -0.161539E-07 0.378E-04 0.24 26.5 T 10 -168.5392196 -0.254161E-08 0.214E-04 0.24 46.7 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.044 sec * total energy : -166.3639839 Eh change -0.4579290E-03 Eh gradient norm : 0.0089447 Eh/α predicted -0.4145558E-03 ( -9.47%) displ. norm : 0.7729025 α lambda -0.6262765E-03 maximum displ.: 0.4338136 α in ANC's #5, #2, #9, ... ........................................................................ .............................. CYCLE 135 .............................. ........................................................................ 1 -168.5430789 -0.168543E+03 0.127E-01 0.22 0.0 T 2 -168.5430572 0.216809E-04 0.136E-01 0.23 1.0 T 3 -168.5431147 -0.574915E-04 0.630E-02 0.23 1.0 T 4 -168.5431049 0.980037E-05 0.489E-02 0.22 1.0 T 5 -168.5431221 -0.171958E-04 0.701E-03 0.22 1.4 T 6 -168.5431233 -0.116562E-05 0.317E-03 0.23 3.2 T 7 -168.5431234 -0.139359E-06 0.215E-03 0.23 4.7 T 8 -168.5431234 -0.217385E-07 0.104E-03 0.23 9.6 T 9 -168.5431235 -0.352831E-07 0.340E-04 0.23 29.4 T 10 -168.5431235 -0.493606E-08 0.192E-04 0.23 52.0 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.044 sec * total energy : -166.3645226 Eh change -0.5387281E-03 Eh gradient norm : 0.0112851 Eh/α predicted -0.5001597E-03 ( -7.16%) displ. norm : 0.8543156 α lambda -0.6767191E-03 maximum displ.: 0.4649459 α in ANC's #5, #2, #9, ... ........................................................................ .............................. CYCLE 136 .............................. ........................................................................ 1 -168.5351878 -0.168535E+03 0.135E-01 0.21 0.0 T 2 -168.5351539 0.339082E-04 0.138E-01 0.22 1.0 T 3 -168.5352370 -0.831401E-04 0.677E-02 0.22 1.0 T 4 -168.5352329 0.415598E-05 0.338E-02 0.21 1.0 T 5 -168.5352488 -0.159376E-04 0.115E-02 0.22 1.0 T 6 -168.5352498 -0.989222E-06 0.334E-03 0.22 3.0 T 7 -168.5352501 -0.337360E-06 0.199E-03 0.22 5.0 T 8 -168.5352502 -0.112697E-06 0.153E-03 0.22 6.5 T 9 -168.5352503 -0.175115E-07 0.484E-04 0.22 20.7 T 10 -168.5352503 -0.116720E-07 0.226E-04 0.22 44.3 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.044 sec * total energy : -166.3651178 Eh change -0.5951930E-03 Eh gradient norm : 0.0144822 Eh/α predicted -0.5852611E-03 ( -1.67%) displ. norm : 0.6289278 α lambda -0.1039362E-02 maximum displ.: 0.3135754 α in ANC's #5, #9, #2, ... ........................................................................ .............................. CYCLE 137 .............................. ........................................................................ 1 -168.5371535 -0.168537E+03 0.103E-01 0.19 0.0 T 2 -168.5371780 -0.245508E-04 0.121E-01 0.22 1.0 T 3 -168.5372449 -0.668469E-04 0.449E-02 0.21 1.0 T 4 -168.5372329 0.119313E-04 0.263E-02 0.20 1.0 T 5 -168.5372472 -0.142877E-04 0.160E-02 0.21 1.0 T 6 -168.5372479 -0.626704E-06 0.539E-03 0.21 1.9 T 7 -168.5372494 -0.156381E-05 0.172E-03 0.21 5.8 T 8 -168.5372494 -0.202673E-07 0.999E-04 0.21 10.0 T 9 -168.5372494 -0.775216E-08 0.674E-04 0.21 14.8 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.044 sec * total energy : -166.3656596 Eh change -0.5417815E-03 Eh gradient norm : 0.0261878 Eh/α predicted -0.7252018E-03 ( 33.86%) displ. norm : 0.6150402 α lambda -0.1129159E-02 maximum displ.: 0.3172005 α in ANC's #5, #2, #9, ... ........................................................................ .............................. CYCLE 138 .............................. ........................................................................ 1 -168.5319490 -0.168532E+03 0.938E-02 0.19 0.0 T 2 -168.5319531 -0.403757E-05 0.949E-02 0.21 1.0 T 3 -168.5319877 -0.346051E-04 0.483E-02 0.20 1.0 T 4 -168.5319807 0.701402E-05 0.299E-02 0.19 1.0 T 5 -168.5319920 -0.113643E-04 0.913E-03 0.20 1.1 T 6 -168.5319927 -0.657974E-06 0.302E-03 0.20 3.3 T 7 -168.5319929 -0.199633E-06 0.172E-03 0.20 5.8 T 8 -168.5319930 -0.929563E-07 0.779E-04 0.20 12.8 T 9 -168.5319930 0.157127E-07 0.517E-04 0.20 19.3 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.044 sec * total energy : -166.3665949 Eh change -0.9353677E-03 Eh gradient norm : 0.0106100 Eh/α predicted -0.7781155E-03 ( -16.81%) displ. norm : 0.5470324 α lambda -0.1443723E-02 maximum displ.: 0.1865861 α in ANC's #18, #9, #2, ... ........................................................................ .............................. CYCLE 139 .............................. ........................................................................ 1 -168.5424627 -0.168542E+03 0.102E-01 0.17 0.0 T 2 -168.5424690 -0.629164E-05 0.118E-01 0.21 1.0 T 3 -168.5425507 -0.817064E-04 0.439E-02 0.19 1.0 T 4 -168.5425418 0.891599E-05 0.378E-02 0.18 1.0 T 5 -168.5425536 -0.118257E-04 0.128E-02 0.19 1.0 T 6 -168.5425547 -0.106223E-05 0.672E-03 0.19 1.5 T 7 -168.5425554 -0.680968E-06 0.231E-03 0.19 4.3 T 8 -168.5425555 -0.148579E-06 0.982E-04 0.19 10.2 T 9 -168.5425555 -0.717364E-10 0.624E-04 0.19 16.0 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.044 sec * total energy : -166.3673453 Eh change -0.7503750E-03 Eh gradient norm : 0.0209620 Eh/α predicted -0.9378485E-03 ( 24.98%) displ. norm : 0.6448465 α lambda -0.1202729E-02 maximum displ.: 0.2987293 α in ANC's #2, #5, #9, ... ........................................................................ .............................. CYCLE 140 .............................. ........................................................................ 1 -168.5315007 -0.168532E+03 0.905E-02 0.17 0.0 T 2 -168.5314950 0.572268E-05 0.703E-02 0.20 1.0 T 3 -168.5315073 -0.123600E-04 0.609E-02 0.17 1.0 T 4 -168.5315311 -0.237484E-04 0.131E-02 0.18 1.0 T 5 -168.5315380 -0.696060E-05 0.616E-03 0.19 1.6 T 6 -168.5315406 -0.258196E-05 0.239E-03 0.18 4.2 T 7 -168.5315407 -0.960246E-07 0.168E-03 0.18 6.0 T 8 -168.5315407 -0.162581E-07 0.904E-04 0.18 11.1 T 9 -168.5315407 -0.129415E-07 0.385E-04 0.18 26.0 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.044 sec * total energy : -166.3680819 Eh change -0.7365721E-03 Eh gradient norm : 0.0241827 Eh/α predicted -0.8514138E-03 ( 15.59%) displ. norm : 0.5329307 α lambda -0.1158456E-02 maximum displ.: 0.2302928 α in ANC's #5, #2, #9, ... ........................................................................ .............................. CYCLE 141 .............................. ........................................................................ 1 -168.5264919 -0.168526E+03 0.933E-02 0.15 0.0 T 2 -168.5264179 0.740263E-04 0.118E-01 0.22 1.0 T 3 -168.5266162 -0.198234E-03 0.384E-02 0.18 1.0 T 4 -168.5265301 0.860171E-04 0.380E-02 0.15 1.0 T 5 -168.5266150 -0.848296E-04 0.107E-02 0.18 1.0 T 6 -168.5266204 -0.545683E-05 0.614E-03 0.17 1.6 T 7 -168.5266206 -0.212044E-06 0.191E-03 0.17 5.2 T 8 -168.5266207 -0.283455E-07 0.858E-04 0.17 11.7 T 9 -168.5266206 0.344557E-07 0.812E-04 0.17 12.3 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.044 sec * total energy : -166.3687609 Eh change -0.6790675E-03 Eh gradient norm : 0.0142149 Eh/α predicted -0.7437275E-03 ( 9.52%) displ. norm : 0.4087351 α lambda -0.1112255E-02 maximum displ.: 0.1532499 α in ANC's #14, #20, #17, ... ........................................................................ .............................. CYCLE 142 .............................. ........................................................................ 1 -168.5438894 -0.168544E+03 0.841E-02 0.16 0.0 T 2 -168.5437805 0.108942E-03 0.109E-01 0.19 1.0 T 3 -168.5439919 -0.211431E-03 0.458E-02 0.17 1.0 T 4 -168.5439825 0.940239E-05 0.362E-02 0.16 1.0 T 5 -168.5439975 -0.150048E-04 0.157E-02 0.17 1.0 T 6 -168.5440005 -0.296681E-05 0.424E-03 0.17 2.4 T 7 -168.5440009 -0.453671E-06 0.245E-03 0.17 4.1 T 8 -168.5440011 -0.178286E-06 0.136E-03 0.17 7.3 T 9 -168.5440011 -0.222589E-07 0.626E-04 0.17 16.0 T 10 -168.5440012 -0.109711E-07 0.335E-04 0.17 29.8 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.045 sec * total energy : -166.3690482 Eh change -0.2872417E-03 Eh gradient norm : 0.0274996 Eh/α predicted -0.6490386E-03 ( 125.96%) displ. norm : 0.6278136 α lambda -0.1290448E-02 maximum displ.: 0.3259988 α in ANC's #2, #5, #9, ... ........................................................................ .............................. CYCLE 143 .............................. ........................................................................ 1 -168.5396214 -0.168540E+03 0.875E-02 0.17 0.0 T 2 -168.5396254 -0.406894E-05 0.833E-02 0.17 1.0 T 3 -168.5396746 -0.491928E-04 0.515E-02 0.16 1.0 T 4 -168.5396837 -0.910111E-05 0.376E-02 0.17 1.0 T 5 -168.5396910 -0.727484E-05 0.130E-02 0.17 1.0 T 6 -168.5396924 -0.136982E-05 0.292E-03 0.17 3.4 T 7 -168.5396926 -0.187223E-06 0.196E-03 0.17 5.1 T 8 -168.5396926 -0.344131E-07 0.889E-04 0.17 11.3 T 9 -168.5396926 -0.268977E-08 0.470E-04 0.17 21.3 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.044 sec * total energy : -166.3698716 Eh change -0.8234302E-03 Eh gradient norm : 0.0146354 Eh/α predicted -0.8995435E-03 ( 9.24%) displ. norm : 0.4873521 α lambda -0.8324658E-03 maximum displ.: 0.2123584 α in ANC's #2, #5, #10, ... ........................................................................ .............................. CYCLE 144 .............................. ........................................................................ 1 -168.5403014 -0.168540E+03 0.763E-02 0.14 0.0 T 2 -168.5400498 0.251653E-03 0.116E-01 0.23 1.0 T 3 -168.5404864 -0.436613E-03 0.362E-02 0.17 1.0 T 4 -168.5402453 0.241110E-03 0.415E-02 0.13 1.0 T 5 -168.5404711 -0.225791E-03 0.171E-02 0.18 1.0 T 6 -168.5405067 -0.356165E-04 0.629E-03 0.16 1.6 T 7 -168.5405070 -0.278808E-06 0.254E-03 0.16 3.9 T 8 -168.5405072 -0.213176E-06 0.971E-04 0.16 10.3 T 9 -168.5405072 -0.280172E-07 0.645E-04 0.16 15.5 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.045 sec * total energy : -166.3703767 Eh change -0.5050700E-03 Eh gradient norm : 0.0143147 Eh/α predicted -0.5150967E-03 ( 1.99%) displ. norm : 0.6361575 α lambda -0.7702097E-03 maximum displ.: 0.2976341 α in ANC's #2, #5, #7, ... ........................................................................ .............................. CYCLE 145 .............................. ........................................................................ 1 -168.5367477 -0.168537E+03 0.780E-02 0.15 0.0 T 2 -168.5367233 0.244024E-04 0.864E-02 0.17 1.0 T 3 -168.5367594 -0.360639E-04 0.403E-02 0.15 1.0 T 4 -168.5367562 0.314466E-05 0.172E-02 0.16 1.0 T 5 -168.5367659 -0.965074E-05 0.565E-03 0.16 1.8 T 6 -168.5367662 -0.367054E-06 0.166E-03 0.16 6.0 T 7 -168.5367662 0.304000E-07 0.166E-03 0.16 6.0 T 8 -168.5367663 -0.123653E-06 0.658E-04 0.16 15.2 T 9 -168.5367663 0.471007E-08 0.388E-04 0.16 25.8 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.044 sec * total energy : -166.3710118 Eh change -0.6351082E-03 Eh gradient norm : 0.0109304 Eh/α predicted -0.5409575E-03 ( -14.82%) displ. norm : 0.5845562 α lambda -0.1111834E-02 maximum displ.: 0.1892657 α in ANC's #2, #7, #4, ... ........................................................................ .............................. CYCLE 146 .............................. ........................................................................ 1 -168.5504651 -0.168550E+03 0.937E-02 0.17 0.0 T 2 -168.5503852 0.798809E-04 0.123E-01 0.14 1.0 T 3 -168.5505141 -0.128886E-03 0.418E-02 0.17 1.0 T 4 -168.5504885 0.255383E-04 0.408E-02 0.15 1.0 T 5 -168.5505226 -0.340390E-04 0.853E-03 0.16 1.2 T 6 -168.5505250 -0.245283E-05 0.346E-03 0.16 2.9 T 7 -168.5505252 -0.210170E-06 0.188E-03 0.16 5.3 T 8 -168.5505253 -0.440435E-07 0.850E-04 0.16 11.8 T 9 -168.5505253 -0.192583E-08 0.640E-04 0.16 15.6 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.044 sec * total energy : -166.3716569 Eh change -0.6451046E-03 Eh gradient norm : 0.0150031 Eh/α predicted -0.7458772E-03 ( 15.62%) displ. norm : 0.7260938 α lambda -0.8572462E-03 maximum displ.: 0.3293169 α in ANC's #2, #5, #1, ... ........................................................................ .............................. CYCLE 147 .............................. ........................................................................ 1 -168.5438162 -0.168544E+03 0.869E-02 0.13 0.0 T 2 -168.5434449 0.371292E-03 0.106E-01 0.22 1.0 T 3 -168.5440063 -0.561378E-03 0.519E-02 0.16 1.0 T 4 -168.5438751 0.131184E-03 0.476E-02 0.13 1.0 T 5 -168.5439756 -0.100489E-03 0.188E-02 0.17 1.0 T 6 -168.5440191 -0.435034E-04 0.478E-03 0.15 2.1 T 7 -168.5440207 -0.165311E-05 0.249E-03 0.16 4.0 T 8 -168.5440211 -0.314425E-06 0.145E-03 0.16 6.9 T 9 -168.5440211 -0.218515E-07 0.668E-04 0.15 15.0 T 10 -168.5440211 -0.352572E-07 0.327E-04 0.15 30.6 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.044 sec * total energy : -166.3723239 Eh change -0.6670194E-03 Eh gradient norm : 0.0132679 Eh/α predicted -0.6546027E-03 ( -1.86%) displ. norm : 0.6629756 α lambda -0.8560822E-03 maximum displ.: 0.2604473 α in ANC's #2, #7, #1, ... ........................................................................ .............................. CYCLE 148 .............................. ........................................................................ 1 -168.5385809 -0.168539E+03 0.928E-02 0.14 0.0 T 2 -168.5382609 0.320045E-03 0.166E-01 0.19 1.0 T 3 -168.5387022 -0.441368E-03 0.339E-02 0.15 1.0 T 4 -168.5386506 0.516481E-04 0.373E-02 0.14 1.0 T 5 -168.5386911 -0.405709E-04 0.135E-02 0.16 1.0 T 6 -168.5387008 -0.969224E-05 0.579E-03 0.15 1.7 T 7 -168.5387053 -0.448156E-05 0.243E-03 0.15 4.1 T 8 -168.5387060 -0.675263E-06 0.120E-03 0.15 8.3 T 9 -168.5387060 -0.461289E-07 0.640E-04 0.15 15.6 T 10 -168.5387061 -0.837775E-08 0.300E-04 0.15 33.3 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.044 sec * total energy : -166.3729914 Eh change -0.6674741E-03 Eh gradient norm : 0.0114583 Eh/α predicted -0.6161841E-03 ( -7.68%) displ. norm : 0.6473813 α lambda -0.8806369E-03 maximum displ.: 0.2603943 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 149 .............................. ........................................................................ 1 -168.5408531 -0.168541E+03 0.763E-02 0.14 0.0 T 2 -168.5406055 0.247669E-03 0.980E-02 0.17 1.0 T 3 -168.5409518 -0.346283E-03 0.488E-02 0.14 1.0 T 4 -168.5409690 -0.172704E-04 0.306E-02 0.15 1.0 T 5 -168.5409617 0.734220E-05 0.143E-02 0.14 1.0 T 6 -168.5409710 -0.927301E-05 0.653E-03 0.15 1.5 T 7 -168.5409747 -0.370874E-05 0.290E-03 0.15 3.4 T 8 -168.5409754 -0.703617E-06 0.144E-03 0.15 6.9 T 9 -168.5409755 -0.137036E-06 0.662E-04 0.15 15.1 T 10 -168.5409755 -0.425541E-08 0.331E-04 0.15 30.2 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.044 sec * total energy : -166.3736419 Eh change -0.6504920E-03 Eh gradient norm : 0.0121746 Eh/α predicted -0.6248626E-03 ( -3.94%) displ. norm : 0.7060917 α lambda -0.7852257E-03 maximum displ.: 0.2717061 α in ANC's #1, #7, #2, ... ........................................................................ .............................. CYCLE 150 .............................. ........................................................................ 1 -168.5411637 -0.168541E+03 0.936E-02 0.13 0.0 T 2 -168.5408782 0.285487E-03 0.146E-01 0.18 1.0 T 3 -168.5412548 -0.376596E-03 0.349E-02 0.14 1.0 T 4 -168.5412416 0.131823E-04 0.335E-02 0.15 1.0 T 5 -168.5412597 -0.180883E-04 0.693E-03 0.14 1.4 T 6 -168.5412603 -0.599907E-06 0.413E-03 0.15 2.4 T 7 -168.5412612 -0.921330E-06 0.250E-03 0.14 4.0 T 8 -168.5412621 -0.829461E-06 0.143E-03 0.14 7.0 T 9 -168.5412622 -0.181193E-06 0.632E-04 0.14 15.8 T 10 -168.5412622 -0.558288E-09 0.290E-04 0.14 34.5 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.044 sec * total energy : -166.3742824 Eh change -0.6405276E-03 Eh gradient norm : 0.0098896 Eh/α predicted -0.5883609E-03 ( -8.14%) displ. norm : 0.7038034 α lambda -0.8041909E-03 maximum displ.: 0.2926069 α in ANC's #1, #7, #4, ... * RMSD in coord.: 1.3980094 α energy gain -0.1259751E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0091587599978384E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010124 0.010256 0.010370 0.010426 0.010612 0.010812 0.010881 0.011061 0.011251 0.011367 0.011534 Highest eigenvalues 2.253535 2.253722 2.316219 2.345023 2.376920 2.388416 ........................................................................ .............................. CYCLE 151 .............................. ........................................................................ 1 -168.5461231 -0.168546E+03 0.843E-02 0.14 0.0 T 2 -168.5460566 0.664395E-04 0.110E-01 0.16 1.0 T 3 -168.5461388 -0.821693E-04 0.340E-02 0.13 1.0 T 4 -168.5459667 0.172108E-03 0.334E-02 0.17 1.0 T 5 -168.5461495 -0.182842E-03 0.778E-03 0.14 1.3 T 6 -168.5461569 -0.734092E-05 0.430E-03 0.14 2.3 T 7 -168.5461584 -0.152781E-05 0.187E-03 0.14 5.3 T 8 -168.5461584 -0.157023E-07 0.109E-03 0.14 9.2 T 9 -168.5461584 -0.333396E-07 0.614E-04 0.14 16.3 T 10 -168.5461584 0.411353E-08 0.327E-04 0.14 30.6 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.044 sec * total energy : -166.3749561 Eh change -0.6737039E-03 Eh gradient norm : 0.0098138 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.1257172 α lambda -0.3421999E-03 maximum displ.: 0.0733264 α in ANC's #3, #12, #1, ... ........................................................................ .............................. CYCLE 152 .............................. ........................................................................ 1 -168.5480255 -0.168548E+03 0.485E-02 0.14 0.0 T 2 -168.5480144 0.110378E-04 0.740E-02 0.14 1.0 T 3 -168.5480345 -0.200412E-04 0.128E-02 0.14 1.0 T 4 -168.5480299 0.460051E-05 0.183E-02 0.14 1.0 T 5 -168.5480345 -0.468579E-05 0.200E-03 0.14 5.0 T 6 -168.5480337 0.885722E-06 0.271E-03 0.14 3.7 T 7 -168.5480350 -0.132693E-05 0.694E-04 0.14 14.4 T 8 -168.5480350 -0.311220E-07 0.460E-04 0.14 21.8 T 9 -168.5480350 -0.101101E-07 0.245E-04 0.14 40.9 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.044 sec * total energy : -166.3751997 Eh change -0.2435428E-03 Eh gradient norm : 0.0046848 Eh/α predicted -0.1738056E-03 ( -28.63%) displ. norm : 0.2498331 α lambda -0.4038460E-03 maximum displ.: 0.1603272 α in ANC's #3, #12, #1, ... ........................................................................ .............................. CYCLE 153 .............................. ........................................................................ 1 -168.5499909 -0.168550E+03 0.693E-02 0.14 0.0 T 2 -168.5499724 0.184971E-04 0.941E-02 0.14 1.0 T 3 -168.5500079 -0.354597E-04 0.214E-02 0.14 1.0 T 4 -168.5499419 0.659844E-04 0.230E-02 0.13 1.0 T 5 -168.5499891 -0.472267E-04 0.111E-02 0.15 1.0 T 6 -168.5500115 -0.223696E-04 0.419E-03 0.14 2.4 T 7 -168.5500118 -0.317005E-06 0.131E-03 0.14 7.6 T 8 -168.5500119 -0.805860E-07 0.559E-04 0.14 17.9 T 9 -168.5500119 -0.738711E-08 0.491E-04 0.14 20.4 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.044 sec * total energy : -166.3754445 Eh change -0.2448165E-03 Eh gradient norm : 0.0061431 Eh/α predicted -0.2145268E-03 ( -12.37%) displ. norm : 0.2449826 α lambda -0.2753043E-03 maximum displ.: 0.1678407 α in ANC's #3, #1, #12, ... ........................................................................ .............................. CYCLE 154 .............................. ........................................................................ 1 -168.5502082 -0.168550E+03 0.547E-02 0.13 0.0 T 2 -168.5501597 0.484838E-04 0.841E-02 0.15 1.0 T 3 -168.5502205 -0.608163E-04 0.165E-02 0.13 1.0 T 4 -168.5501400 0.805596E-04 0.242E-02 0.16 1.0 T 5 -168.5502224 -0.824234E-04 0.498E-03 0.14 2.0 T 6 -168.5502262 -0.387272E-05 0.328E-03 0.14 3.0 T 7 -168.5502269 -0.615377E-06 0.773E-04 0.14 12.9 T 8 -168.5502269 -0.802507E-08 0.610E-04 0.14 16.4 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.044 sec * total energy : -166.3756618 Eh change -0.2172837E-03 Eh gradient norm : 0.0071783 Eh/α predicted -0.1459145E-03 ( -32.85%) displ. norm : 0.2938111 α lambda -0.2929032E-03 maximum displ.: 0.2039224 α in ANC's #3, #1, #12, ... ........................................................................ .............................. CYCLE 155 .............................. ........................................................................ 1 -168.5498003 -0.168550E+03 0.502E-02 0.13 0.0 T 2 -168.5496974 0.102818E-03 0.851E-02 0.15 1.0 T 3 -168.5498262 -0.128777E-03 0.183E-02 0.13 1.0 T 4 -168.5497844 0.418470E-04 0.236E-02 0.15 1.0 T 5 -168.5498107 -0.263578E-04 0.104E-02 0.13 1.0 T 6 -168.5498312 -0.204275E-04 0.407E-03 0.14 2.5 T 7 -168.5498324 -0.125124E-05 0.982E-04 0.14 10.2 T 8 -168.5498324 -0.280715E-07 0.682E-04 0.14 14.7 T 9 -168.5498324 -0.588921E-08 0.288E-04 0.14 34.7 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.044 sec * total energy : -166.3759153 Eh change -0.2535449E-03 Eh gradient norm : 0.0054762 Eh/α predicted -0.1590943E-03 ( -37.25%) displ. norm : 0.3611048 α lambda -0.3296538E-03 maximum displ.: 0.2525530 α in ANC's #3, #1, #12, ... ........................................................................ .............................. CYCLE 156 .............................. ........................................................................ 1 -168.5493804 -0.168549E+03 0.529E-02 0.13 0.0 T 2 -168.5492166 0.163796E-03 0.929E-02 0.16 1.0 T 3 -168.5494188 -0.202249E-03 0.203E-02 0.13 1.0 T 4 -168.5493566 0.622693E-04 0.268E-02 0.15 1.0 T 5 -168.5493933 -0.367163E-04 0.128E-02 0.13 1.0 T 6 -168.5494240 -0.307043E-04 0.443E-03 0.14 2.3 T 7 -168.5494254 -0.139484E-05 0.124E-03 0.13 8.0 T 8 -168.5494254 -0.343041E-07 0.819E-04 0.13 12.2 T 9 -168.5494254 -0.111872E-07 0.313E-04 0.13 31.9 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.044 sec * total energy : -166.3761981 Eh change -0.2828364E-03 Eh gradient norm : 0.0039506 Eh/α predicted -0.1863218E-03 ( -34.12%) displ. norm : 0.3943580 α lambda -0.3078123E-03 maximum displ.: 0.2777346 α in ANC's #3, #1, #8, ... ........................................................................ .............................. CYCLE 157 .............................. ........................................................................ 1 -168.5489995 -0.168549E+03 0.510E-02 0.13 0.0 T 2 -168.5488397 0.159828E-03 0.799E-02 0.16 1.0 T 3 -168.5490187 -0.178997E-03 0.222E-02 0.13 1.0 T 4 -168.5488840 0.134727E-03 0.326E-02 0.16 1.0 T 5 -168.5490249 -0.140890E-03 0.923E-03 0.13 1.1 T 6 -168.5490348 -0.987875E-05 0.369E-03 0.13 2.7 T 7 -168.5490356 -0.803477E-06 0.111E-03 0.13 9.0 T 8 -168.5490356 -0.171529E-07 0.765E-04 0.13 13.1 T 9 -168.5490356 -0.276069E-07 0.305E-04 0.13 32.8 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.044 sec * total energy : -166.3764708 Eh change -0.2726868E-03 Eh gradient norm : 0.0046929 Eh/α predicted -0.1778445E-03 ( -34.78%) displ. norm : 0.4073038 α lambda -0.3043404E-03 maximum displ.: 0.2884621 α in ANC's #3, #1, #8, ... ........................................................................ .............................. CYCLE 158 .............................. ........................................................................ 1 -168.5492007 -0.168549E+03 0.466E-02 0.12 0.0 T 2 -168.5490577 0.143001E-03 0.579E-02 0.15 1.0 T 3 -168.5491598 -0.102121E-03 0.277E-02 0.12 1.0 T 4 -168.5489903 0.169486E-03 0.389E-02 0.16 1.0 T 5 -168.5492242 -0.233869E-03 0.629E-03 0.13 1.6 T 6 -168.5492264 -0.217762E-05 0.322E-03 0.13 3.1 T 7 -168.5492271 -0.752430E-06 0.120E-03 0.13 8.4 T 8 -168.5492271 -0.402764E-08 0.743E-04 0.13 13.5 T 9 -168.5492272 -0.432174E-07 0.313E-04 0.13 32.0 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.044 sec * total energy : -166.3767484 Eh change -0.2775654E-03 Eh gradient norm : 0.0050567 Eh/α predicted -0.1774150E-03 ( -36.08%) displ. norm : 0.4509792 α lambda -0.3322630E-03 maximum displ.: 0.3185178 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 159 .............................. ........................................................................ 1 -168.5491004 -0.168549E+03 0.530E-02 0.12 0.0 T 2 -168.5489649 0.135493E-03 0.589E-02 0.15 1.0 T 3 -168.5489835 -0.186584E-04 0.350E-02 0.11 1.0 T 4 -168.5487892 0.194343E-03 0.458E-02 0.16 1.0 T 5 -168.5491157 -0.326525E-03 0.839E-03 0.13 1.2 T 6 -168.5491244 -0.872205E-05 0.420E-03 0.13 2.4 T 7 -168.5491266 -0.213821E-05 0.161E-03 0.13 6.2 T 8 -168.5491266 -0.272706E-09 0.103E-03 0.13 9.7 T 9 -168.5491267 -0.973371E-07 0.448E-04 0.13 22.3 T 10 -168.5491267 -0.537807E-08 0.319E-04 0.13 31.3 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.044 sec * total energy : -166.3770512 Eh change -0.3027643E-03 Eh gradient norm : 0.0047626 Eh/α predicted -0.1999229E-03 ( -33.97%) displ. norm : 0.4974211 α lambda -0.3809592E-03 maximum displ.: 0.3523363 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 160 .............................. ........................................................................ 1 -168.5506849 -0.168551E+03 0.548E-02 0.12 0.0 T 2 -168.5504975 0.187367E-03 0.569E-02 0.15 1.0 T 3 -168.5504271 0.704567E-04 0.456E-02 0.10 1.0 T 4 -168.5504043 0.227529E-04 0.473E-02 0.16 1.0 T 5 -168.5507064 -0.302032E-03 0.999E-03 0.13 1.0 T 6 -168.5507159 -0.949217E-05 0.542E-03 0.13 1.8 T 7 -168.5507209 -0.508890E-05 0.147E-03 0.12 6.8 T 8 -168.5507210 -0.558669E-07 0.908E-04 0.12 11.0 T 9 -168.5507210 -0.435563E-09 0.523E-04 0.12 19.1 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.044 sec * total energy : -166.3773772 Eh change -0.3260357E-03 Eh gradient norm : 0.0057899 Eh/α predicted -0.2376102E-03 ( -27.12%) displ. norm : 0.5420509 α lambda -0.3930101E-03 maximum displ.: 0.3834325 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 161 .............................. ........................................................................ 1 -168.5503910 -0.168550E+03 0.599E-02 0.11 0.0 T 2 -168.5502406 0.150370E-03 0.633E-02 0.14 1.0 T 3 -168.5501811 0.595078E-04 0.433E-02 0.10 1.0 T 4 -168.5499901 0.190979E-03 0.525E-02 0.16 1.0 T 5 -168.5504050 -0.414880E-03 0.108E-02 0.13 1.0 T 6 -168.5504176 -0.125960E-04 0.557E-03 0.12 1.8 T 7 -168.5504229 -0.533135E-05 0.145E-03 0.12 6.9 T 8 -168.5504229 0.176919E-07 0.935E-04 0.12 10.7 T 9 -168.5504229 -0.524529E-07 0.500E-04 0.12 20.0 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.044 sec * total energy : -166.3777271 Eh change -0.3498905E-03 Eh gradient norm : 0.0040870 Eh/α predicted -0.2542441E-03 ( -27.34%) displ. norm : 0.5200934 α lambda -0.3575064E-03 maximum displ.: 0.3674939 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 162 .............................. ........................................................................ 1 -168.5511742 -0.168551E+03 0.498E-02 0.11 0.0 T 2 -168.5510683 0.105834E-03 0.503E-02 0.14 1.0 T 3 -168.5509743 0.940614E-04 0.402E-02 0.10 1.0 T 4 -168.5508490 0.125234E-03 0.466E-02 0.15 1.0 T 5 -168.5511819 -0.332848E-03 0.909E-03 0.12 1.1 T 6 -168.5511918 -0.991881E-05 0.462E-03 0.12 2.2 T 7 -168.5511956 -0.375638E-05 0.110E-03 0.12 9.1 T 8 -168.5511955 0.348192E-07 0.845E-04 0.12 11.8 T 9 -168.5511956 -0.733064E-07 0.426E-04 0.12 23.5 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.044 sec * total energy : -166.3780549 Eh change -0.3277963E-03 Eh gradient norm : 0.0037935 Eh/α predicted -0.2271118E-03 ( -30.72%) displ. norm : 0.5404735 α lambda -0.3710854E-03 maximum displ.: 0.3802555 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 163 .............................. ........................................................................ 1 -168.5522409 -0.168552E+03 0.466E-02 0.11 0.0 T 2 -168.5521621 0.788039E-04 0.476E-02 0.13 1.0 T 3 -168.5520966 0.655196E-04 0.356E-02 0.10 1.0 T 4 -168.5519173 0.179281E-03 0.447E-02 0.15 1.0 T 5 -168.5522471 -0.329767E-03 0.786E-03 0.12 1.3 T 6 -168.5522556 -0.851130E-05 0.376E-03 0.12 2.7 T 7 -168.5522578 -0.224989E-05 0.972E-04 0.12 10.3 T 8 -168.5522578 0.680202E-07 0.897E-04 0.12 11.1 T 9 -168.5522578 -0.987259E-07 0.448E-04 0.12 22.3 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.045 sec * total energy : -166.3783935 Eh change -0.3386704E-03 Eh gradient norm : 0.0031406 Eh/α predicted -0.2397430E-03 ( -29.21%) displ. norm : 0.5810538 α lambda -0.3728629E-03 maximum displ.: 0.4072506 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 164 .............................. ........................................................................ 1 -168.5525809 -0.168553E+03 0.469E-02 0.11 0.0 T 2 -168.5524937 0.872193E-04 0.487E-02 0.13 1.0 T 3 -168.5524249 0.687731E-04 0.362E-02 0.10 1.0 T 4 -168.5522724 0.152479E-03 0.441E-02 0.15 1.0 T 5 -168.5525911 -0.318647E-03 0.763E-03 0.12 1.3 T 6 -168.5525965 -0.546074E-05 0.402E-03 0.12 2.5 T 7 -168.5525990 -0.251693E-05 0.110E-03 0.12 9.1 T 8 -168.5525991 -0.229770E-07 0.744E-04 0.12 13.4 T 9 -168.5525991 -0.379666E-08 0.421E-04 0.12 23.8 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.044 sec * total energy : -166.3787306 Eh change -0.3370597E-03 Eh gradient norm : 0.0025008 Eh/α predicted -0.2493762E-03 ( -26.01%) displ. norm : 0.6015145 α lambda -0.3450179E-03 maximum displ.: 0.4203397 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 165 .............................. ........................................................................ 1 -168.5525130 -0.168553E+03 0.469E-02 0.11 0.0 T 2 -168.5523889 0.124117E-03 0.522E-02 0.13 1.0 T 3 -168.5523503 0.386013E-04 0.367E-02 0.10 1.0 T 4 -168.5522598 0.904614E-04 0.416E-02 0.14 1.0 T 5 -168.5525330 -0.273224E-03 0.856E-03 0.12 1.2 T 6 -168.5525326 0.401300E-06 0.469E-03 0.12 2.1 T 7 -168.5525362 -0.359756E-05 0.146E-03 0.12 6.9 T 8 -168.5525363 -0.692953E-07 0.834E-04 0.12 12.0 T 9 -168.5525363 0.496755E-09 0.538E-04 0.12 18.6 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.045 sec * total energy : -166.3790421 Eh change -0.3114477E-03 Eh gradient norm : 0.0024917 Eh/α predicted -0.2349325E-03 ( -24.57%) displ. norm : 0.6110971 α lambda -0.3127221E-03 maximum displ.: 0.4264175 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 166 .............................. ........................................................................ 1 -168.5523229 -0.168552E+03 0.472E-02 0.11 0.0 T 2 -168.5521317 0.191188E-03 0.581E-02 0.14 1.0 T 3 -168.5521728 -0.411095E-04 0.363E-02 0.10 1.0 T 4 -168.5521229 0.499540E-04 0.391E-02 0.14 1.0 T 5 -168.5523490 -0.226107E-03 0.116E-02 0.11 1.0 T 6 -168.5523507 -0.173228E-05 0.472E-03 0.12 2.1 T 7 -168.5523540 -0.333049E-05 0.157E-03 0.11 6.4 T 8 -168.5523541 -0.952464E-07 0.833E-04 0.11 12.0 T 9 -168.5523542 -0.827242E-08 0.524E-04 0.11 19.1 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.044 sec * total energy : -166.3793248 Eh change -0.2827915E-03 Eh gradient norm : 0.0025958 Eh/α predicted -0.2147555E-03 ( -24.06%) displ. norm : 0.6100744 α lambda -0.2876215E-03 maximum displ.: 0.4255482 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 167 .............................. ........................................................................ 1 -168.5524166 -0.168552E+03 0.474E-02 0.11 0.0 T 2 -168.5521722 0.244441E-03 0.637E-02 0.14 1.0 T 3 -168.5523021 -0.129969E-03 0.346E-02 0.10 1.0 T 4 -168.5522446 0.574845E-04 0.377E-02 0.14 1.0 T 5 -168.5524381 -0.193476E-03 0.145E-02 0.11 1.0 T 6 -168.5524517 -0.136301E-04 0.460E-03 0.12 2.2 T 7 -168.5524544 -0.263505E-05 0.159E-03 0.11 6.3 T 8 -168.5524545 -0.919775E-07 0.807E-04 0.11 12.4 T 9 -168.5524545 -0.553729E-08 0.507E-04 0.11 19.7 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.045 sec * total energy : -166.3795850 Eh change -0.2601548E-03 Eh gradient norm : 0.0026639 Eh/α predicted -0.1973362E-03 ( -24.15%) displ. norm : 0.6228864 α lambda -0.2816142E-03 maximum displ.: 0.4341827 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 168 .............................. ........................................................................ 1 -168.5526932 -0.168553E+03 0.497E-02 0.11 0.0 T 2 -168.5523890 0.304213E-03 0.701E-02 0.14 1.0 T 3 -168.5525954 -0.206420E-03 0.348E-02 0.10 1.0 T 4 -168.5525175 0.779571E-04 0.391E-02 0.14 1.0 T 5 -168.5527090 -0.191560E-03 0.169E-02 0.11 1.0 T 6 -168.5527355 -0.264818E-04 0.498E-03 0.12 2.0 T 7 -168.5527382 -0.268171E-05 0.170E-03 0.11 5.9 T 8 -168.5527383 -0.973234E-07 0.831E-04 0.11 12.0 T 9 -168.5527383 0.498616E-08 0.525E-04 0.11 19.1 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.044 sec * total energy : -166.3798407 Eh change -0.2556934E-03 Eh gradient norm : 0.0025998 Eh/α predicted -0.1954400E-03 ( -23.56%) displ. norm : 0.6697470 α lambda -0.3018818E-03 maximum displ.: 0.4657305 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 169 .............................. ........................................................................ 1 -168.5531555 -0.168553E+03 0.561E-02 0.10 0.0 T 2 -168.5527646 0.390817E-03 0.806E-02 0.15 1.0 T 3 -168.5530549 -0.290204E-03 0.382E-02 0.10 1.0 T 4 -168.5529308 0.124038E-03 0.446E-02 0.14 1.0 T 5 -168.5531671 -0.236268E-03 0.196E-02 0.10 1.0 T 6 -168.5532090 -0.418932E-04 0.610E-03 0.11 1.6 T 7 -168.5532130 -0.404979E-05 0.204E-03 0.11 4.9 T 8 -168.5532132 -0.140061E-06 0.946E-04 0.11 10.6 T 9 -168.5532131 0.246955E-07 0.619E-04 0.11 16.1 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.044 sec * total energy : -166.3801140 Eh change -0.2733385E-03 Eh gradient norm : 0.0026254 Eh/α predicted -0.2186491E-03 ( -20.01%) displ. norm : 0.7196935 α lambda -0.3257463E-03 maximum displ.: 0.4981546 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 170 .............................. ........................................................................ 1 -168.5534196 -0.168553E+03 0.641E-02 0.10 0.0 T 2 -168.5529683 0.451252E-03 0.890E-02 0.15 1.0 T 3 -168.5532761 -0.307817E-03 0.448E-02 0.09 1.0 T 4 -168.5530948 0.181377E-03 0.530E-02 0.14 1.0 T 5 -168.5534317 -0.336984E-03 0.214E-02 0.10 1.0 T 6 -168.5534792 -0.474957E-04 0.773E-03 0.11 1.3 T 7 -168.5534866 -0.735161E-05 0.249E-03 0.11 4.0 T 8 -168.5534868 -0.172958E-06 0.116E-03 0.11 8.6 T 9 -168.5534867 0.482946E-07 0.740E-04 0.11 13.5 T 10 -168.5534868 -0.607513E-07 0.353E-04 0.11 28.3 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.045 sec * total energy : -166.3804096 Eh change -0.2955692E-03 Eh gradient norm : 0.0031127 Eh/α predicted -0.2472389E-03 ( -16.35%) displ. norm : 0.7659984 α lambda -0.3542118E-03 maximum displ.: 0.5253772 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 171 .............................. ........................................................................ 1 -168.5537757 -0.168554E+03 0.732E-02 0.10 0.0 T 2 -168.5533718 0.403979E-03 0.947E-02 0.14 1.0 T 3 -168.5535384 -0.166645E-03 0.539E-02 0.09 1.0 T 4 -168.5532459 0.292520E-03 0.641E-02 0.15 1.0 T 5 -168.5537978 -0.551889E-03 0.208E-02 0.10 1.0 T 6 -168.5538265 -0.286979E-04 0.934E-03 0.12 1.1 T 7 -168.5538391 -0.125916E-04 0.271E-03 0.11 3.7 T 8 -168.5538392 -0.116630E-06 0.145E-03 0.11 6.9 T 9 -168.5538391 0.547889E-07 0.877E-04 0.11 11.4 T 10 -168.5538392 -0.784380E-07 0.395E-04 0.11 25.3 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.045 sec * total energy : -166.3807376 Eh change -0.3279751E-03 Eh gradient norm : 0.0037792 Eh/α predicted -0.2810248E-03 ( -14.32%) displ. norm : 0.8146734 α lambda -0.3849083E-03 maximum displ.: 0.5549247 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 172 .............................. ........................................................................ 1 -168.5530378 -0.168553E+03 0.810E-02 0.10 0.0 T 2 -168.5527205 0.317290E-03 0.960E-02 0.14 1.0 T 3 -168.5527106 0.987022E-05 0.629E-02 0.09 1.0 T 4 -168.5523261 0.384529E-03 0.725E-02 0.16 1.0 T 5 -168.5530551 -0.728963E-03 0.208E-02 0.10 1.0 T 6 -168.5530778 -0.227578E-04 0.105E-02 0.12 1.0 T 7 -168.5530948 -0.169764E-04 0.290E-03 0.11 3.5 T 8 -168.5530949 -0.124667E-06 0.168E-03 0.11 6.0 T 9 -168.5530948 0.120794E-06 0.108E-03 0.11 9.3 T 10 -168.5530949 -0.133640E-06 0.483E-04 0.11 20.7 T 11 -168.5530950 -0.210014E-07 0.232E-04 0.11 43.1 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.044 sec * total energy : -166.3810796 Eh change -0.3420515E-03 Eh gradient norm : 0.0047054 Eh/α predicted -0.3201901E-03 ( -6.39%) displ. norm : 0.7408920 α lambda -0.3636899E-03 maximum displ.: 0.4977765 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 173 .............................. ........................................................................ 1 -168.5541847 -0.168554E+03 0.792E-02 0.11 0.0 T 2 -168.5540693 0.115368E-03 0.854E-02 0.12 1.0 T 3 -168.5540358 0.335435E-04 0.568E-02 0.09 1.0 T 4 -168.5535266 0.509121E-03 0.683E-02 0.16 1.0 T 5 -168.5541507 -0.624056E-03 0.208E-02 0.10 1.0 T 6 -168.5542043 -0.536075E-04 0.948E-03 0.11 1.1 T 7 -168.5542179 -0.136071E-04 0.249E-03 0.11 4.0 T 8 -168.5542181 -0.223458E-06 0.160E-03 0.11 6.3 T 9 -168.5542179 0.194339E-06 0.118E-03 0.11 8.5 T 10 -168.5542182 -0.237188E-06 0.368E-04 0.11 27.2 T 11 -168.5542182 -0.361069E-08 0.235E-04 0.11 42.6 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.044 sec * total energy : -166.3813927 Eh change -0.3130364E-03 Eh gradient norm : 0.0045096 Eh/α predicted -0.2816661E-03 ( -10.02%) displ. norm : 0.7723066 α lambda -0.3562660E-03 maximum displ.: 0.5299852 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 174 .............................. ........................................................................ 1 -168.5513216 -0.168551E+03 0.791E-02 0.11 0.0 T 2 -168.5512233 0.982713E-04 0.876E-02 0.12 1.0 T 3 -168.5512713 -0.479706E-04 0.533E-02 0.10 1.0 T 4 -168.5509488 0.322475E-03 0.584E-02 0.14 1.0 T 5 -168.5510408 -0.919391E-04 0.387E-02 0.09 1.0 T 6 -168.5513475 -0.306725E-03 0.102E-02 0.11 1.0 T 7 -168.5513596 -0.121434E-04 0.353E-03 0.11 2.8 T 8 -168.5513607 -0.104577E-05 0.145E-03 0.11 6.9 T 9 -168.5513605 0.132225E-06 0.114E-03 0.11 8.8 T 10 -168.5513607 -0.205962E-06 0.499E-04 0.11 20.0 T 11 -168.5513608 -0.208707E-07 0.241E-04 0.11 41.5 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.044 sec * total energy : -166.3816873 Eh change -0.2946088E-03 Eh gradient norm : 0.0051962 Eh/α predicted -0.2843870E-03 ( -3.47%) displ. norm : 0.6500819 α lambda -0.3567302E-03 maximum displ.: 0.4336979 α in ANC's #3, #1, #8, ... ........................................................................ .............................. CYCLE 175 .............................. ........................................................................ 1 -168.5542648 -0.168554E+03 0.749E-02 0.12 0.0 T 2 -168.5539655 0.299258E-03 0.833E-02 0.09 1.0 T 3 -168.5539396 0.258954E-04 0.563E-02 0.14 1.0 T 4 -168.5523125 0.162709E-02 0.101E-01 0.07 1.0 T 5 -168.5541995 -0.188701E-02 0.296E-02 0.13 1.0 T 6 -168.5542729 -0.733886E-04 0.129E-02 0.12 1.0 T 7 -168.5542985 -0.255784E-04 0.544E-03 0.11 1.8 T 8 -168.5543036 -0.506671E-05 0.198E-03 0.11 5.0 T 9 -168.5543038 -0.266817E-06 0.903E-04 0.11 11.1 T 10 -168.5543039 -0.828637E-07 0.453E-04 0.11 22.1 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.044 sec * total energy : -166.3819767 Eh change -0.2894676E-03 Eh gradient norm : 0.0037988 Eh/α predicted -0.2537457E-03 ( -12.34%) displ. norm : 0.7728671 α lambda -0.3534166E-03 maximum displ.: 0.5442640 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 176 .............................. ........................................................................ 1 -168.5490432 -0.168549E+03 0.770E-02 0.11 0.0 T 2 -168.5488897 0.153453E-03 0.994E-02 0.12 1.0 T 3 -168.5490194 -0.129653E-03 0.456E-02 0.10 1.0 T 4 -168.5486989 0.320483E-03 0.581E-02 0.15 1.0 T 5 -168.5488495 -0.150639E-03 0.343E-02 0.09 1.0 T 6 -168.5490815 -0.231946E-03 0.104E-02 0.12 1.0 T 7 -168.5490981 -0.166295E-04 0.362E-03 0.11 2.8 T 8 -168.5490991 -0.987630E-06 0.129E-03 0.11 7.8 T 9 -168.5490990 0.829133E-07 0.102E-03 0.11 9.8 T 10 -168.5490992 -0.141665E-06 0.538E-04 0.11 18.6 T 11 -168.5490992 -0.265007E-07 0.202E-04 0.11 49.5 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.044 sec * total energy : -166.3822393 Eh change -0.2625765E-03 Eh gradient norm : 0.0066977 Eh/α predicted -0.2822615E-03 ( 7.50%) displ. norm : 0.5359216 α lambda -0.3639011E-03 maximum displ.: 0.3368573 α in ANC's #3, #1, #8, ... ........................................................................ .............................. CYCLE 177 .............................. ........................................................................ 1 -168.5540981 -0.168554E+03 0.664E-02 0.12 0.0 T 2 -168.5533566 0.741446E-03 0.883E-02 0.08 1.0 T 3 -168.5536784 -0.321785E-03 0.551E-02 0.15 1.0 T 4 -168.5537243 -0.459123E-04 0.586E-02 0.09 1.0 T 5 -168.5541112 -0.386892E-03 0.240E-02 0.12 1.0 T 6 -168.5541366 -0.253210E-04 0.990E-03 0.12 1.0 T 7 -168.5541557 -0.191079E-04 0.270E-03 0.12 3.7 T 8 -168.5541565 -0.808173E-06 0.127E-03 0.11 7.9 T 9 -168.5541565 -0.335993E-07 0.649E-04 0.11 15.4 T 10 -168.5541565 -0.150874E-07 0.469E-04 0.11 21.3 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.044 sec * total energy : -166.3824785 Eh change -0.2391376E-03 Eh gradient norm : 0.0057308 Eh/α predicted -0.2342101E-03 ( -2.06%) displ. norm : 0.6262052 α lambda -0.2283062E-03 maximum displ.: 0.4328063 α in ANC's #3, #1, #8, ... ........................................................................ .............................. CYCLE 178 .............................. ........................................................................ 1 -168.5511368 -0.168551E+03 0.610E-02 0.12 0.0 T 2 -168.5510916 0.451905E-04 0.739E-02 0.11 1.0 T 3 -168.5511410 -0.493462E-04 0.320E-02 0.12 1.0 T 4 -168.5508339 0.307111E-03 0.452E-02 0.09 1.0 T 5 -168.5510087 -0.174823E-03 0.287E-02 0.14 1.0 T 6 -168.5511577 -0.149015E-03 0.535E-03 0.12 1.9 T 7 -168.5511588 -0.112661E-05 0.204E-03 0.12 4.9 T 8 -168.5511591 -0.224634E-06 0.951E-04 0.12 10.5 T 9 -168.5511590 0.542656E-07 0.684E-04 0.12 14.6 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.045 sec * total energy : -166.3826623 Eh change -0.1838957E-03 Eh gradient norm : 0.0044232 Eh/α predicted -0.1589213E-03 ( -13.58%) displ. norm : 0.5144412 α lambda -0.2549176E-03 maximum displ.: 0.3367651 α in ANC's #3, #1, #8, ... ........................................................................ .............................. CYCLE 179 .............................. ........................................................................ 1 -168.5535745 -0.168554E+03 0.478E-02 0.12 0.0 T 2 -168.5535197 0.547776E-04 0.545E-02 0.11 1.0 T 3 -168.5535100 0.975741E-05 0.295E-02 0.13 1.0 T 4 -168.5526732 0.836790E-03 0.658E-02 0.08 1.0 T 5 -168.5535673 -0.894099E-03 0.108E-02 0.12 1.0 T 6 -168.5535828 -0.155025E-04 0.471E-03 0.12 2.1 T 7 -168.5535855 -0.270384E-05 0.164E-03 0.12 6.1 T 8 -168.5535858 -0.313417E-06 0.627E-04 0.12 15.9 T 9 -168.5535858 0.358206E-07 0.645E-04 0.12 15.5 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.044 sec * total energy : -166.3828691 Eh change -0.2067847E-03 Eh gradient norm : 0.0048073 Eh/α predicted -0.1611929E-03 ( -22.05%) displ. norm : 0.5943175 α lambda -0.2634465E-03 maximum displ.: 0.3828758 α in ANC's #3, #1, #8, ... ........................................................................ .............................. CYCLE 180 .............................. ........................................................................ 1 -168.5538616 -0.168554E+03 0.554E-02 0.12 0.0 T 2 -168.5538393 0.223123E-04 0.576E-02 0.11 1.0 T 3 -168.5538396 -0.296697E-06 0.326E-02 0.13 1.0 T 4 -168.5530431 0.796510E-03 0.638E-02 0.09 1.0 T 5 -168.5538404 -0.797360E-03 0.134E-02 0.13 1.0 T 6 -168.5538754 -0.349371E-04 0.411E-03 0.12 2.4 T 7 -168.5538759 -0.489390E-06 0.206E-03 0.12 4.8 T 8 -168.5538763 -0.456014E-06 0.892E-04 0.12 11.2 T 9 -168.5538763 0.148427E-07 0.598E-04 0.12 16.7 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.044 sec * total energy : -166.3830674 Eh change -0.1982381E-03 Eh gradient norm : 0.0049516 Eh/α predicted -0.1782546E-03 ( -10.08%) displ. norm : 0.5831446 α lambda -0.2060849E-03 maximum displ.: 0.3823907 α in ANC's #3, #1, #8, ... ........................................................................ .............................. CYCLE 181 .............................. ........................................................................ 1 -168.5529546 -0.168553E+03 0.545E-02 0.13 0.0 T 2 -168.5526870 0.267600E-03 0.624E-02 0.10 1.0 T 3 -168.5526776 0.941000E-05 0.459E-02 0.15 1.0 T 4 -168.5524959 0.181704E-03 0.538E-02 0.10 1.0 T 5 -168.5529453 -0.449395E-03 0.153E-02 0.13 1.0 T 6 -168.5529733 -0.280957E-04 0.735E-03 0.13 1.4 T 7 -168.5529821 -0.874664E-05 0.208E-03 0.12 4.8 T 8 -168.5529823 -0.231697E-06 0.107E-03 0.12 9.3 T 9 -168.5529823 -0.824733E-08 0.655E-04 0.12 15.3 T 10 -168.5529824 -0.394297E-07 0.275E-04 0.12 36.4 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.044 sec * total energy : -166.3832149 Eh change -0.1475796E-03 Eh gradient norm : 0.0062590 Eh/α predicted -0.1380858E-03 ( -6.43%) displ. norm : 0.4480333 α lambda -0.1703901E-03 maximum displ.: 0.2665023 α in ANC's #3, #8, #1, ... ........................................................................ .............................. CYCLE 182 .............................. ........................................................................ 1 -168.5550181 -0.168555E+03 0.452E-02 0.13 0.0 T 2 -168.5546595 0.358559E-03 0.578E-02 0.10 1.0 T 3 -168.5547996 -0.140109E-03 0.405E-02 0.15 1.0 T 4 -168.5549207 -0.121112E-03 0.376E-02 0.11 1.0 T 5 -168.5550142 -0.934662E-04 0.114E-02 0.13 1.0 T 6 -168.5550386 -0.243645E-04 0.443E-03 0.13 2.3 T 7 -168.5550403 -0.174502E-05 0.168E-03 0.13 5.9 T 8 -168.5550406 -0.325724E-06 0.684E-04 0.13 14.6 T 9 -168.5550407 -0.437369E-07 0.435E-04 0.13 23.0 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.045 sec * total energy : -166.3833421 Eh change -0.1271559E-03 Eh gradient norm : 0.0042330 Eh/α predicted -0.1022973E-03 ( -19.55%) displ. norm : 0.4542181 α lambda -0.1536208E-03 maximum displ.: 0.2754723 α in ANC's #3, #8, #1, ... ........................................................................ .............................. CYCLE 183 .............................. ........................................................................ 1 -168.5550046 -0.168555E+03 0.469E-02 0.14 0.0 T 2 -168.5547358 0.268760E-03 0.507E-02 0.10 1.0 T 3 -168.5547017 0.340698E-04 0.447E-02 0.16 1.0 T 4 -168.5548969 -0.195172E-03 0.384E-02 0.12 1.0 T 5 -168.5550083 -0.111416E-03 0.126E-02 0.14 1.0 T 6 -168.5550171 -0.877408E-05 0.615E-03 0.13 1.6 T 7 -168.5550239 -0.676640E-05 0.174E-03 0.13 5.8 T 8 -168.5550242 -0.304700E-06 0.791E-04 0.13 12.6 T 9 -168.5550241 0.252834E-07 0.536E-04 0.13 18.7 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.045 sec * total energy : -166.3834580 Eh change -0.1158517E-03 Eh gradient norm : 0.0038849 Eh/α predicted -0.9266196E-04 ( -20.02%) displ. norm : 0.4473435 α lambda -0.1612094E-03 maximum displ.: 0.2417349 α in ANC's #3, #8, #4, ... * RMSD in coord.: 1.6067787 α energy gain -0.9175552E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0088208650605333E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010121 0.010259 0.010348 0.010422 0.010610 0.010686 0.010784 0.011027 0.011211 0.011356 0.011462 Highest eigenvalues 2.249310 2.251990 2.318763 2.351118 2.387231 2.388747 ........................................................................ .............................. CYCLE 184 .............................. ........................................................................ 1 -168.5557349 -0.168556E+03 0.506E-02 0.14 0.0 T 2 -168.5554013 0.333527E-03 0.549E-02 0.10 1.0 T 3 -168.5553976 0.370370E-05 0.476E-02 0.17 1.0 T 4 -168.5556605 -0.262845E-03 0.386E-02 0.12 1.0 T 5 -168.5557415 -0.810599E-04 0.120E-02 0.14 1.0 T 6 -168.5557497 -0.813418E-05 0.639E-03 0.14 1.6 T 7 -168.5557563 -0.664910E-05 0.260E-03 0.13 3.8 T 8 -168.5557573 -0.100209E-05 0.828E-04 0.13 12.1 T 9 -168.5557573 -0.150033E-07 0.527E-04 0.13 19.0 T 10 -168.5557574 -0.168732E-07 0.204E-04 0.13 49.1 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.045 sec * total energy : -166.3835593 Eh change -0.1013220E-03 Eh gradient norm : 0.0048442 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0475819 α lambda -0.6369465E-04 maximum displ.: 0.0180569 α in ANC's #4, #22, #17, ... ........................................................................ .............................. CYCLE 185 .............................. ........................................................................ 1 -168.5556177 -0.168556E+03 0.140E-02 0.13 0.0 T 2 -168.5556017 0.160773E-04 0.209E-02 0.14 1.0 T 3 -168.5556105 -0.884930E-05 0.906E-03 0.13 1.1 T 4 -168.5556027 0.780290E-05 0.104E-02 0.14 1.0 T 5 -168.5556192 -0.165170E-04 0.393E-03 0.13 2.5 T 6 -168.5556200 -0.786242E-06 0.138E-03 0.13 7.2 T 7 -168.5556202 -0.213706E-06 0.387E-04 0.13 25.8 T 8 -168.5556202 -0.549932E-09 0.261E-04 0.13 38.4 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.045 sec * total energy : -166.3836083 Eh change -0.4897286E-04 Eh gradient norm : 0.0020364 Eh/α predicted -0.3227733E-04 ( -34.09%) displ. norm : 0.1079475 α lambda -0.7248278E-04 maximum displ.: 0.0471771 α in ANC's #4, #17, #8, ... ........................................................................ .............................. CYCLE 186 .............................. ........................................................................ 1 -168.5552497 -0.168555E+03 0.278E-02 0.13 0.0 T 2 -168.5551649 0.848624E-04 0.453E-02 0.15 1.0 T 3 -168.5552259 -0.610203E-04 0.174E-02 0.12 1.0 T 4 -168.5552080 0.179177E-04 0.187E-02 0.14 1.0 T 5 -168.5552545 -0.465790E-04 0.898E-03 0.13 1.1 T 6 -168.5552602 -0.571348E-05 0.179E-03 0.13 5.6 T 7 -168.5552608 -0.523415E-06 0.800E-04 0.13 12.5 T 8 -168.5552608 -0.552353E-08 0.449E-04 0.13 22.3 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.045 sec * total energy : -166.3836532 Eh change -0.4494840E-04 Eh gradient norm : 0.0023435 Eh/α predicted -0.3666410E-04 ( -18.43%) displ. norm : 0.0973379 α lambda -0.3778160E-04 maximum displ.: 0.0484254 α in ANC's #4, #8, #17, ... ........................................................................ .............................. CYCLE 187 .............................. ........................................................................ 1 -168.5550168 -0.168555E+03 0.196E-02 0.13 0.0 T 2 -168.5549943 0.225291E-04 0.265E-02 0.14 1.0 T 3 -168.5550041 -0.977649E-05 0.131E-02 0.12 1.0 T 4 -168.5549810 0.231288E-04 0.156E-02 0.14 1.0 T 5 -168.5550160 -0.350895E-04 0.646E-03 0.13 1.5 T 6 -168.5550206 -0.452834E-05 0.134E-03 0.13 7.5 T 7 -168.5550208 -0.194646E-06 0.584E-04 0.13 17.1 T 8 -168.5550208 -0.992827E-09 0.296E-04 0.13 33.8 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.045 sec * total energy : -166.3836783 Eh change -0.2514493E-04 Eh gradient norm : 0.0028361 Eh/α predicted -0.1907121E-04 ( -24.15%) displ. norm : 0.1165380 α lambda -0.3812911E-04 maximum displ.: 0.0615486 α in ANC's #4, #8, #12, ... ........................................................................ .............................. CYCLE 188 .............................. ........................................................................ 1 -168.5549781 -0.168555E+03 0.196E-02 0.13 0.0 T 2 -168.5549363 0.417926E-04 0.299E-02 0.14 1.0 T 3 -168.5549644 -0.280645E-04 0.138E-02 0.12 1.0 T 4 -168.5549457 0.187009E-04 0.159E-02 0.14 1.0 T 5 -168.5549772 -0.315260E-04 0.743E-03 0.12 1.3 T 6 -168.5549834 -0.619542E-05 0.105E-03 0.13 9.5 T 7 -168.5549835 -0.917936E-07 0.560E-04 0.13 17.8 T 8 -168.5549835 -0.192961E-08 0.309E-04 0.13 32.4 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.044 sec * total energy : -166.3837081 Eh change -0.2971773E-04 Eh gradient norm : 0.0022727 Eh/α predicted -0.1932374E-04 ( -34.98%) displ. norm : 0.1428032 α lambda -0.4159535E-04 maximum displ.: 0.0815813 α in ANC's #4, #8, #12, ... ........................................................................ .............................. CYCLE 189 .............................. ........................................................................ 1 -168.5552388 -0.168555E+03 0.191E-02 0.13 0.0 T 2 -168.5552150 0.237371E-04 0.245E-02 0.13 1.0 T 3 -168.5552248 -0.977733E-05 0.152E-02 0.12 1.0 T 4 -168.5551925 0.323719E-04 0.185E-02 0.14 1.0 T 5 -168.5552368 -0.443859E-04 0.674E-03 0.12 1.5 T 6 -168.5552426 -0.574006E-05 0.130E-03 0.13 7.7 T 7 -168.5552427 -0.112780E-06 0.585E-04 0.13 17.1 T 8 -168.5552427 -0.627239E-09 0.343E-04 0.13 29.1 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.045 sec * total energy : -166.3837386 Eh change -0.3051751E-04 Eh gradient norm : 0.0015324 Eh/α predicted -0.2122541E-04 ( -30.45%) displ. norm : 0.1906445 α lambda -0.2774242E-04 maximum displ.: 0.1149434 α in ANC's #4, #8, #5, ... ........................................................................ .............................. CYCLE 190 .............................. ........................................................................ 1 -168.5554385 -0.168555E+03 0.243E-02 0.13 0.0 T 2 -168.5554246 0.139212E-04 0.260E-02 0.13 1.0 T 3 -168.5554258 -0.119294E-05 0.202E-02 0.12 1.0 T 4 -168.5553849 0.408452E-04 0.202E-02 0.14 1.0 T 5 -168.5554310 -0.460303E-04 0.850E-03 0.12 1.2 T 6 -168.5554426 -0.116800E-04 0.196E-03 0.13 5.1 T 7 -168.5554431 -0.420328E-06 0.776E-04 0.13 12.9 T 8 -168.5554431 -0.604359E-09 0.464E-04 0.13 21.6 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.045 sec * total energy : -166.3837694 Eh change -0.3081361E-04 Eh gradient norm : 0.0019906 Eh/α predicted -0.1409819E-04 ( -54.25%) displ. norm : 0.1648047 α lambda -0.2623386E-04 maximum displ.: 0.1023468 α in ANC's #4, #8, #5, ... ........................................................................ .............................. CYCLE 191 .............................. ........................................................................ 1 -168.5554304 -0.168555E+03 0.217E-02 0.13 0.0 T 2 -168.5554282 0.214476E-05 0.181E-02 0.13 1.0 T 3 -168.5554260 0.217914E-05 0.169E-02 0.13 1.0 T 4 -168.5554125 0.135211E-04 0.124E-02 0.12 1.0 T 5 -168.5554231 -0.106161E-04 0.716E-03 0.13 1.4 T 6 -168.5554325 -0.941172E-05 0.182E-03 0.13 5.5 T 7 -168.5554327 -0.138995E-06 0.543E-04 0.13 18.4 T 8 -168.5554327 -0.756216E-09 0.415E-04 0.13 24.1 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.044 sec * total energy : -166.3838038 Eh change -0.3436238E-04 Eh gradient norm : 0.0018071 Eh/α predicted -0.1327564E-04 ( -61.37%) displ. norm : 0.2656380 α lambda -0.4251336E-04 maximum displ.: 0.1629740 α in ANC's #4, #5, #6, ... ........................................................................ .............................. CYCLE 192 .............................. ........................................................................ 1 -168.5550930 -0.168555E+03 0.359E-02 0.13 0.0 T 2 -168.5550794 0.136045E-04 0.314E-02 0.12 1.0 T 3 -168.5550554 0.239045E-04 0.271E-02 0.14 1.0 T 4 -168.5548569 0.198599E-03 0.353E-02 0.11 1.0 T 5 -168.5550880 -0.231162E-03 0.101E-02 0.13 1.0 T 6 -168.5550981 -0.101308E-04 0.279E-03 0.13 3.6 T 7 -168.5550986 -0.477025E-06 0.102E-03 0.13 9.8 T 8 -168.5550987 -0.626736E-07 0.677E-04 0.13 14.8 T 9 -168.5550987 0.605149E-08 0.373E-04 0.13 26.8 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.045 sec * total energy : -166.3838564 Eh change -0.5262025E-04 Eh gradient norm : 0.0017600 Eh/α predicted -0.2192368E-04 ( -58.34%) displ. norm : 0.3492883 α lambda -0.4446538E-04 maximum displ.: 0.2139082 α in ANC's #4, #5, #6, ... ........................................................................ .............................. CYCLE 193 .............................. ........................................................................ 1 -168.5544739 -0.168554E+03 0.463E-02 0.13 0.0 T 2 -168.5544588 0.150592E-04 0.431E-02 0.12 1.0 T 3 -168.5544593 -0.498557E-06 0.312E-02 0.13 1.0 T 4 -168.5542941 0.165189E-03 0.343E-02 0.11 1.0 T 5 -168.5544472 -0.153041E-03 0.154E-02 0.14 1.0 T 6 -168.5544825 -0.352858E-04 0.262E-03 0.13 3.8 T 7 -168.5544826 -0.175090E-06 0.123E-03 0.13 8.1 T 8 -168.5544827 -0.416818E-07 0.776E-04 0.13 12.9 T 9 -168.5544827 0.339284E-08 0.387E-04 0.13 25.8 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.044 sec * total energy : -166.3839106 Eh change -0.5422469E-04 Eh gradient norm : 0.0020195 Eh/α predicted -0.2343940E-04 ( -56.77%) displ. norm : 0.2338676 α lambda -0.4045549E-04 maximum displ.: 0.1437136 α in ANC's #4, #5, #3, ... ........................................................................ .............................. CYCLE 194 .............................. ........................................................................ 1 -168.5543338 -0.168554E+03 0.313E-02 0.13 0.0 T 2 -168.5543257 0.809953E-05 0.317E-02 0.13 1.0 T 3 -168.5543342 -0.850693E-05 0.201E-02 0.13 1.0 T 4 -168.5543155 0.186457E-04 0.176E-02 0.12 1.0 T 5 -168.5543251 -0.954919E-05 0.837E-03 0.13 1.2 T 6 -168.5543383 -0.132506E-04 0.161E-03 0.13 6.2 T 7 -168.5543385 -0.179695E-06 0.782E-04 0.13 12.8 T 8 -168.5543385 -0.860780E-08 0.454E-04 0.13 22.0 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.045 sec * total energy : -166.3839465 Eh change -0.3587591E-04 Eh gradient norm : 0.0018171 Eh/α predicted -0.2133843E-04 ( -40.52%) displ. norm : 0.4352367 α lambda -0.5091758E-04 maximum displ.: 0.2677746 α in ANC's #4, #3, #5, ... ........................................................................ .............................. CYCLE 195 .............................. ........................................................................ 1 -168.5540743 -0.168554E+03 0.596E-02 0.13 0.0 T 2 -168.5540418 0.324723E-04 0.622E-02 0.12 1.0 T 3 -168.5540806 -0.387816E-04 0.368E-02 0.13 1.0 T 4 -168.5540291 0.514782E-04 0.330E-02 0.12 1.0 T 5 -168.5540544 -0.252535E-04 0.140E-02 0.14 1.0 T 6 -168.5540920 -0.376414E-04 0.271E-03 0.13 3.7 T 7 -168.5540925 -0.539291E-06 0.150E-03 0.13 6.7 T 8 -168.5540926 -0.498502E-07 0.762E-04 0.13 13.1 T 9 -168.5540926 -0.311414E-08 0.433E-04 0.13 23.1 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.045 sec * total energy : -166.3840091 Eh change -0.6259152E-04 Eh gradient norm : 0.0013977 Eh/α predicted -0.2760306E-04 ( -55.90%) displ. norm : 0.3834634 α lambda -0.3936781E-04 maximum displ.: 0.2393987 α in ANC's #4, #3, #5, ... ........................................................................ .............................. CYCLE 196 .............................. ........................................................................ 1 -168.5539019 -0.168554E+03 0.540E-02 0.12 0.0 T 2 -168.5538775 0.244689E-04 0.560E-02 0.13 1.0 T 3 -168.5539043 -0.268152E-04 0.338E-02 0.12 1.0 T 4 -168.5538453 0.589807E-04 0.341E-02 0.14 1.0 T 5 -168.5538976 -0.523407E-04 0.101E-02 0.12 1.0 T 6 -168.5539135 -0.159052E-04 0.366E-03 0.13 2.7 T 7 -168.5539160 -0.243776E-05 0.136E-03 0.13 7.3 T 8 -168.5539161 -0.111434E-06 0.703E-04 0.13 14.2 T 9 -168.5539161 -0.401261E-08 0.433E-04 0.13 23.1 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.045 sec * total energy : -166.3840567 Eh change -0.4758197E-04 Eh gradient norm : 0.0012784 Eh/α predicted -0.2097480E-04 ( -55.92%) displ. norm : 0.2940820 α lambda -0.2801987E-04 maximum displ.: 0.1875026 α in ANC's #4, #3, #2, ... ........................................................................ .............................. CYCLE 197 .............................. ........................................................................ 1 -168.5544412 -0.168554E+03 0.420E-02 0.12 0.0 T 2 -168.5544257 0.154565E-04 0.434E-02 0.13 1.0 T 3 -168.5544371 -0.114108E-04 0.268E-02 0.12 1.0 T 4 -168.5543527 0.844139E-04 0.311E-02 0.14 1.0 T 5 -168.5544410 -0.883443E-04 0.726E-03 0.12 1.4 T 6 -168.5544474 -0.640914E-05 0.280E-03 0.13 3.6 T 7 -168.5544489 -0.144919E-05 0.956E-04 0.13 10.5 T 8 -168.5544489 -0.396136E-07 0.592E-04 0.13 16.9 T 9 -168.5544489 -0.340154E-08 0.290E-04 0.13 34.5 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.044 sec * total energy : -166.3840900 Eh change -0.3339081E-04 Eh gradient norm : 0.0011015 Eh/α predicted -0.1454944E-04 ( -56.43%) displ. norm : 0.2350973 α lambda -0.2076363E-04 maximum displ.: 0.1525465 α in ANC's #4, #3, #2, ... ........................................................................ .............................. CYCLE 198 .............................. ........................................................................ 1 -168.5545733 -0.168555E+03 0.328E-02 0.12 0.0 T 2 -168.5545697 0.363983E-05 0.321E-02 0.13 1.0 T 3 -168.5545742 -0.457062E-05 0.195E-02 0.12 1.0 T 4 -168.5545613 0.129129E-04 0.145E-02 0.13 1.0 T 5 -168.5545752 -0.139217E-04 0.311E-03 0.12 3.2 T 6 -168.5545746 0.620605E-06 0.314E-03 0.13 3.2 T 7 -168.5545765 -0.187485E-05 0.618E-04 0.12 16.2 T 8 -168.5545765 -0.281985E-07 0.404E-04 0.13 24.7 T 9 -168.5545765 -0.249040E-08 0.204E-04 0.13 49.1 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.045 sec * total energy : -166.3841147 Eh change -0.2470115E-04 Eh gradient norm : 0.0009587 Eh/α predicted -0.1063892E-04 ( -56.93%) displ. norm : 0.2011348 α lambda -0.1794698E-04 maximum displ.: 0.1318271 α in ANC's #4, #3, #2, ... ........................................................................ .............................. CYCLE 199 .............................. ........................................................................ 1 -168.5549425 -0.168555E+03 0.262E-02 0.12 0.0 T 2 -168.5549414 0.107102E-05 0.243E-02 0.13 1.0 T 3 -168.5549427 -0.129148E-05 0.161E-02 0.12 1.0 T 4 -168.5549364 0.626297E-05 0.803E-03 0.13 1.2 T 5 -168.5549436 -0.719673E-05 0.153E-03 0.12 6.5 T 6 -168.5549432 0.446142E-06 0.236E-03 0.13 4.2 T 7 -168.5549439 -0.728204E-06 0.393E-04 0.12 25.4 T 8 -168.5549439 -0.889028E-08 0.232E-04 0.12 43.1 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.046 sec * total energy : -166.3841355 Eh change -0.2078895E-04 Eh gradient norm : 0.0010743 Eh/α predicted -0.9135642E-05 ( -56.06%) displ. norm : 0.2137384 α lambda -0.1840222E-04 maximum displ.: 0.1386267 α in ANC's #4, #3, #2, ... ........................................................................ .............................. CYCLE 200 .............................. ........................................................................ 1 -168.5545502 -0.168555E+03 0.271E-02 0.13 0.0 T 2 -168.5545452 0.507365E-05 0.287E-02 0.12 1.0 T 3 -168.5545474 -0.224401E-05 0.154E-02 0.13 1.0 T 4 -168.5544406 0.106795E-03 0.241E-02 0.11 1.0 T 5 -168.5545511 -0.110488E-03 0.496E-03 0.13 2.0 T 6 -168.5545526 -0.153301E-05 0.110E-03 0.12 9.1 T 7 -168.5545527 -0.363788E-07 0.529E-04 0.12 18.9 T 8 -168.5545527 -0.387411E-08 0.426E-04 0.12 23.5 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.045 sec * total energy : -166.3841543 Eh change -0.1872919E-04 Eh gradient norm : 0.0014565 Eh/α predicted -0.9389211E-05 ( -49.87%) displ. norm : 0.2064039 α lambda -0.1913430E-04 maximum displ.: 0.1338891 α in ANC's #4, #3, #2, ... ........................................................................ .............................. CYCLE 201 .............................. ........................................................................ 1 -168.5547354 -0.168555E+03 0.248E-02 0.13 0.0 T 2 -168.5547268 0.853400E-05 0.241E-02 0.12 1.0 T 3 -168.5547152 0.116358E-04 0.178E-02 0.13 1.0 T 4 -168.5545776 0.137605E-03 0.297E-02 0.11 1.0 T 5 -168.5547335 -0.155932E-03 0.477E-03 0.13 2.1 T 6 -168.5547367 -0.315086E-05 0.133E-03 0.13 7.5 T 7 -168.5547368 -0.998021E-07 0.571E-04 0.12 17.5 T 8 -168.5547368 -0.279708E-07 0.327E-04 0.12 30.5 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.045 sec * total energy : -166.3841734 Eh change -0.1913142E-04 Eh gradient norm : 0.0014265 Eh/α predicted -0.9750286E-05 ( -49.04%) displ. norm : 0.1825069 α lambda -0.1484061E-04 maximum displ.: 0.1188785 α in ANC's #4, #3, #2, ... ........................................................................ .............................. CYCLE 202 .............................. ........................................................................ 1 -168.5544211 -0.168554E+03 0.210E-02 0.13 0.0 T 2 -168.5544179 0.324471E-05 0.186E-02 0.12 1.0 T 3 -168.5544118 0.607191E-05 0.154E-02 0.13 1.0 T 4 -168.5543472 0.646321E-04 0.199E-02 0.11 1.0 T 5 -168.5544210 -0.737891E-04 0.410E-03 0.13 2.4 T 6 -168.5544222 -0.118363E-05 0.970E-04 0.12 10.3 T 7 -168.5544222 -0.490428E-07 0.423E-04 0.12 23.6 T 8 -168.5544222 -0.648149E-08 0.258E-04 0.12 38.8 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.045 sec * total energy : -166.3841916 Eh change -0.1825740E-04 Eh gradient norm : 0.0013158 Eh/α predicted -0.7533706E-05 ( -58.74%) displ. norm : 0.2403042 α lambda -0.2039228E-04 maximum displ.: 0.1533736 α in ANC's #4, #3, #1, ... ........................................................................ .............................. CYCLE 203 .............................. ........................................................................ 1 -168.5543232 -0.168554E+03 0.278E-02 0.13 0.0 T 2 -168.5543095 0.137372E-04 0.289E-02 0.12 1.0 T 3 -168.5543082 0.127376E-05 0.199E-02 0.13 1.0 T 4 -168.5541805 0.127675E-03 0.294E-02 0.11 1.0 T 5 -168.5543202 -0.139627E-03 0.785E-03 0.13 1.3 T 6 -168.5543262 -0.607191E-05 0.164E-03 0.13 6.1 T 7 -168.5543263 -0.928084E-07 0.748E-04 0.12 13.4 T 8 -168.5543264 -0.230938E-07 0.410E-04 0.12 24.4 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.046 sec * total energy : -166.3842161 Eh change -0.2441198E-04 Eh gradient norm : 0.0009790 Eh/α predicted -0.1045965E-04 ( -57.15%) displ. norm : 0.3072732 α lambda -0.2261372E-04 maximum displ.: 0.1939229 α in ANC's #4, #3, #1, ... ........................................................................ .............................. CYCLE 204 .............................. ........................................................................ 1 -168.5538654 -0.168554E+03 0.354E-02 0.13 0.0 T 2 -168.5538453 0.200889E-04 0.331E-02 0.12 1.0 T 3 -168.5538259 0.193588E-04 0.287E-02 0.14 1.0 T 4 -168.5537092 0.116718E-03 0.318E-02 0.11 1.0 T 5 -168.5538479 -0.138731E-03 0.127E-02 0.13 1.0 T 6 -168.5538697 -0.217827E-04 0.250E-03 0.13 4.0 T 7 -168.5538700 -0.318493E-06 0.109E-03 0.13 9.2 T 8 -168.5538701 -0.904072E-07 0.587E-04 0.12 17.0 T 9 -168.5538701 0.693777E-08 0.303E-04 0.12 33.0 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.046 sec * total energy : -166.3842413 Eh change -0.2519987E-04 Eh gradient norm : 0.0011815 Eh/α predicted -0.1178252E-04 ( -53.24%) displ. norm : 0.2877860 α lambda -0.1781614E-04 maximum displ.: 0.1807385 α in ANC's #4, #3, #1, ... ........................................................................ .............................. CYCLE 205 .............................. ........................................................................ 1 -168.5536154 -0.168554E+03 0.337E-02 0.13 0.0 T 2 -168.5536079 0.753214E-05 0.312E-02 0.13 1.0 T 3 -168.5536135 -0.568134E-05 0.281E-02 0.13 1.0 T 4 -168.5536135 0.416145E-07 0.138E-02 0.13 1.0 T 5 -168.5536185 -0.504453E-05 0.399E-03 0.12 2.5 T 6 -168.5536187 -0.155679E-06 0.216E-03 0.13 4.6 T 7 -168.5536194 -0.673560E-06 0.101E-03 0.12 9.9 T 8 -168.5536195 -0.940428E-07 0.612E-04 0.13 16.3 T 9 -168.5536195 -0.181076E-07 0.192E-04 0.13 52.0 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.044 sec * total energy : -166.3842614 Eh change -0.2015177E-04 Eh gradient norm : 0.0012216 Eh/α predicted -0.9239402E-05 ( -54.15%) displ. norm : 0.3111191 α lambda -0.1843288E-04 maximum displ.: 0.1945279 α in ANC's #4, #3, #1, ... ........................................................................ .............................. CYCLE 206 .............................. ........................................................................ 1 -168.5538758 -0.168554E+03 0.375E-02 0.12 0.0 T 2 -168.5538637 0.120670E-04 0.336E-02 0.13 1.0 T 3 -168.5538574 0.629678E-05 0.333E-02 0.12 1.0 T 4 -168.5538388 0.186081E-04 0.210E-02 0.14 1.0 T 5 -168.5538208 0.180474E-04 0.176E-02 0.11 1.0 T 6 -168.5538807 -0.599803E-04 0.267E-03 0.13 3.7 T 7 -168.5538813 -0.543676E-06 0.117E-03 0.13 8.6 T 8 -168.5538813 -0.122022E-07 0.613E-04 0.13 16.3 T 9 -168.5538813 -0.119101E-07 0.260E-04 0.13 38.5 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.046 sec * total energy : -166.3842824 Eh change -0.2103032E-04 Eh gradient norm : 0.0011300 Eh/α predicted -0.9614134E-05 ( -54.28%) displ. norm : 0.3372350 α lambda -0.1802029E-04 maximum displ.: 0.2103970 α in ANC's #4, #3, #1, ... ........................................................................ .............................. CYCLE 207 .............................. ........................................................................ 1 -168.5537802 -0.168554E+03 0.431E-02 0.12 0.0 T 2 -168.5537370 0.431917E-04 0.372E-02 0.14 1.0 T 3 -168.5535701 0.166942E-03 0.475E-02 0.11 1.0 T 4 -168.5536239 -0.538467E-04 0.361E-02 0.15 1.0 T 5 -168.5537692 -0.145305E-03 0.121E-02 0.12 1.0 T 6 -168.5537860 -0.167309E-04 0.381E-03 0.13 2.6 T 7 -168.5537880 -0.200757E-05 0.155E-03 0.13 6.5 T 8 -168.5537881 -0.158068E-06 0.672E-04 0.13 14.9 T 9 -168.5537881 0.339534E-08 0.372E-04 0.13 26.9 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.045 sec * total energy : -166.3843013 Eh change -0.1884272E-04 Eh gradient norm : 0.0009631 Eh/α predicted -0.9467618E-05 ( -49.75%) displ. norm : 0.2368367 α lambda -0.1120298E-04 maximum displ.: 0.1460680 α in ANC's #4, #3, #2, ... ........................................................................ .............................. CYCLE 208 .............................. ........................................................................ 1 -168.5542203 -0.168554E+03 0.322E-02 0.12 0.0 T 2 -168.5541624 0.579209E-04 0.309E-02 0.14 1.0 T 3 -168.5540355 0.126893E-03 0.379E-02 0.11 1.0 T 4 -168.5541392 -0.103733E-03 0.285E-02 0.14 1.0 T 5 -168.5542253 -0.861086E-04 0.712E-03 0.12 1.4 T 6 -168.5542257 -0.424848E-06 0.295E-03 0.13 3.4 T 7 -168.5542271 -0.133676E-05 0.109E-03 0.13 9.2 T 8 -168.5542271 -0.594231E-07 0.467E-04 0.13 21.4 T 9 -168.5542271 -0.429725E-08 0.223E-04 0.12 44.9 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.045 sec * total energy : -166.3843129 Eh change -0.1161317E-04 Eh gradient norm : 0.0008801 Eh/α predicted -0.5745675E-05 ( -50.52%) displ. norm : 0.1940707 α lambda -0.7808400E-05 maximum displ.: 0.1184961 α in ANC's #4, #3, #2, ... ........................................................................ .............................. CYCLE 209 .............................. ........................................................................ 1 -168.5543311 -0.168554E+03 0.281E-02 0.12 0.0 T 2 -168.5543063 0.247459E-04 0.243E-02 0.13 1.0 T 3 -168.5542037 0.102681E-03 0.313E-02 0.11 1.0 T 4 -168.5542385 -0.348526E-04 0.275E-02 0.14 1.0 T 5 -168.5543337 -0.952024E-04 0.329E-03 0.13 3.0 T 6 -168.5543332 0.514830E-06 0.209E-03 0.13 4.8 T 7 -168.5543339 -0.696833E-06 0.605E-04 0.12 16.5 T 8 -168.5543339 -0.136561E-07 0.361E-04 0.12 27.7 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.045 sec * total energy : -166.3843215 Eh change -0.8593721E-05 Eh gradient norm : 0.0008521 Eh/α predicted -0.3974510E-05 ( -53.75%) displ. norm : 0.1700255 α lambda -0.8489136E-05 maximum displ.: 0.0993410 α in ANC's #4, #3, #2, ... ........................................................................ .............................. CYCLE 210 .............................. ........................................................................ 1 -168.5545092 -0.168555E+03 0.268E-02 0.12 0.0 T 2 -168.5544954 0.137539E-04 0.216E-02 0.13 1.0 T 3 -168.5544086 0.868314E-04 0.292E-02 0.11 1.0 T 4 -168.5544016 0.698951E-05 0.280E-02 0.14 1.0 T 5 -168.5545103 -0.108688E-03 0.240E-03 0.13 4.2 T 6 -168.5545106 -0.257475E-06 0.151E-03 0.13 6.6 T 7 -168.5545109 -0.340184E-06 0.356E-04 0.12 28.1 T 8 -168.5545109 -0.614619E-09 0.242E-04 0.12 41.3 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.045 sec * total energy : -166.3843315 Eh change -0.9977875E-05 Eh gradient norm : 0.0009194 Eh/α predicted -0.4304074E-05 ( -56.86%) displ. norm : 0.2336703 α lambda -0.1133442E-04 maximum displ.: 0.1349907 α in ANC's #4, #3, #8, ... ........................................................................ .............................. CYCLE 211 .............................. ........................................................................ 1 -168.5541773 -0.168554E+03 0.380E-02 0.12 0.0 T 2 -168.5541749 0.235881E-05 0.283E-02 0.13 1.0 T 3 -168.5541573 0.176534E-04 0.308E-02 0.12 1.0 T 4 -168.5540965 0.608206E-04 0.230E-02 0.14 1.0 T 5 -168.5541782 -0.817868E-04 0.242E-03 0.12 4.1 T 6 -168.5541786 -0.332894E-06 0.155E-03 0.13 6.5 T 7 -168.5541788 -0.221658E-06 0.657E-04 0.12 15.2 T 8 -168.5541788 -0.242356E-07 0.321E-04 0.12 31.2 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.046 sec * total energy : -166.3843445 Eh change -0.1305308E-04 Eh gradient norm : 0.0010641 Eh/α predicted -0.5808970E-05 ( -55.50%) displ. norm : 0.2877736 α lambda -0.1352116E-04 maximum displ.: 0.1655112 α in ANC's #4, #3, #8, ... ........................................................................ .............................. CYCLE 212 .............................. ........................................................................ 1 -168.5539269 -0.168554E+03 0.469E-02 0.13 0.0 T 2 -168.5539152 0.116902E-04 0.350E-02 0.12 1.0 T 3 -168.5538269 0.882685E-04 0.411E-02 0.14 1.0 T 4 -168.5536553 0.171675E-03 0.386E-02 0.10 1.0 T 5 -168.5539249 -0.269693E-03 0.733E-03 0.13 1.4 T 6 -168.5539291 -0.413693E-05 0.254E-03 0.13 3.9 T 7 -168.5539298 -0.725804E-06 0.117E-03 0.12 8.5 T 8 -168.5539298 -0.328678E-07 0.575E-04 0.12 17.4 T 9 -168.5539298 0.816507E-08 0.348E-04 0.12 28.7 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.046 sec * total energy : -166.3843619 Eh change -0.1739029E-04 Eh gradient norm : 0.0011931 Eh/α predicted -0.7011139E-05 ( -59.68%) displ. norm : 0.5977382 α lambda -0.2785937E-04 maximum displ.: 0.3478420 α in ANC's #4, #3, #8, ... ........................................................................ .............................. CYCLE 213 .............................. ........................................................................ 1 -168.5519376 -0.168552E+03 0.962E-02 0.13 0.0 T 2 -168.5518006 0.137010E-03 0.758E-02 0.11 1.0 T 3 -168.5513426 0.458034E-03 0.861E-02 0.18 1.0 T 4 -168.5515015 -0.158975E-03 0.564E-02 0.10 1.0 T 5 -168.5518722 -0.370685E-03 0.239E-02 0.14 1.0 T 6 -168.5519374 -0.651673E-04 0.104E-02 0.13 1.0 T 7 -168.5519531 -0.157069E-04 0.449E-03 0.13 2.2 T 8 -168.5519559 -0.276579E-05 0.150E-03 0.13 6.7 T 9 -168.5519556 0.295201E-06 0.143E-03 0.12 7.0 T 10 -168.5519559 -0.331634E-06 0.337E-04 0.13 29.7 T 11 -168.5519559 -0.222283E-08 0.169E-04 0.13 59.1 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.046 sec * total energy : -166.3843831 Eh change -0.2117402E-04 Eh gradient norm : 0.0025658 Eh/α predicted -0.1614407E-04 ( -23.76%) displ. norm : 0.0677507 α lambda -0.2352083E-04 maximum displ.: 0.0308272 α in ANC's #5, #3, #8, ... ........................................................................ .............................. CYCLE 214 .............................. ........................................................................ 1 -168.5543620 -0.168554E+03 0.138E-02 0.12 0.0 T 2 -168.5543311 0.309106E-04 0.181E-02 0.14 1.0 T 3 -168.5543473 -0.161948E-04 0.115E-02 0.12 1.0 T 4 -168.5543503 -0.294759E-05 0.114E-02 0.13 1.0 T 5 -168.5543651 -0.148714E-04 0.130E-03 0.13 7.7 T 6 -168.5543651 0.388574E-07 0.983E-04 0.13 10.2 T 7 -168.5543652 -0.887794E-07 0.459E-04 0.13 21.8 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.046 sec * total energy : -166.3843989 Eh change -0.1586027E-04 Eh gradient norm : 0.0017862 Eh/α predicted -0.1181795E-04 ( -25.49%) displ. norm : 0.2938821 α lambda -0.2853409E-04 maximum displ.: 0.1627213 α in ANC's #4, #3, #5, ... ........................................................................ .............................. CYCLE 215 .............................. ........................................................................ 1 -168.5555749 -0.168556E+03 0.468E-02 0.13 0.0 T 2 -168.5555632 0.117165E-04 0.402E-02 0.12 1.0 T 3 -168.5555434 0.198148E-04 0.393E-02 0.14 1.0 T 4 -168.5554767 0.666954E-04 0.269E-02 0.11 1.0 T 5 -168.5555345 -0.577955E-04 0.163E-02 0.14 1.0 T 6 -168.5555800 -0.455329E-04 0.252E-03 0.13 4.0 T 7 -168.5555803 -0.238089E-06 0.128E-03 0.13 7.8 T 8 -168.5555804 -0.906441E-07 0.708E-04 0.13 14.1 T 9 -168.5555803 0.493816E-08 0.347E-04 0.13 28.9 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.046 sec * total energy : -166.3844291 Eh change -0.3018547E-04 Eh gradient norm : 0.0023384 Eh/α predicted -0.1481643E-04 ( -50.92%) displ. norm : 0.3870803 α lambda -0.4117588E-04 maximum displ.: 0.2226392 α in ANC's #4, #3, #5, ... ........................................................................ .............................. CYCLE 216 .............................. ........................................................................ 1 -168.5541019 -0.168554E+03 0.615E-02 0.13 0.0 T 2 -168.5540887 0.132194E-04 0.515E-02 0.13 1.0 T 3 -168.5540820 0.666415E-05 0.551E-02 0.12 1.0 T 4 -168.5540827 -0.703576E-06 0.227E-02 0.13 1.0 T 5 -168.5540618 0.208541E-04 0.165E-02 0.12 1.0 T 6 -168.5541096 -0.477875E-04 0.343E-03 0.13 2.9 T 7 -168.5541107 -0.106773E-05 0.153E-03 0.13 6.5 T 8 -168.5541107 0.313119E-08 0.889E-04 0.13 11.3 T 9 -168.5541107 -0.181669E-07 0.333E-04 0.13 30.1 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.046 sec * total energy : -166.3844581 Eh change -0.2897215E-04 Eh gradient norm : 0.0023203 Eh/α predicted -0.2367570E-04 ( -18.28%) displ. norm : 0.2525355 α lambda -0.3405187E-04 maximum displ.: 0.1320931 α in ANC's #4, #3, #5, ... ........................................................................ .............................. CYCLE 217 .............................. ........................................................................ 1 -168.5540201 -0.168554E+03 0.424E-02 0.13 0.0 T 2 -168.5540084 0.116771E-04 0.396E-02 0.13 1.0 T 3 -168.5540059 0.245760E-05 0.343E-02 0.12 1.0 T 4 -168.5539690 0.369340E-04 0.229E-02 0.14 1.0 T 5 -168.5539782 -0.922572E-05 0.160E-02 0.12 1.0 T 6 -168.5540250 -0.468180E-04 0.270E-03 0.13 3.7 T 7 -168.5540256 -0.573798E-06 0.107E-03 0.13 9.4 T 8 -168.5540256 -0.124459E-07 0.631E-04 0.13 15.9 T 9 -168.5540256 -0.951738E-08 0.220E-04 0.13 45.4 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.045 sec * total energy : -166.3844791 Eh change -0.2103327E-04 Eh gradient norm : 0.0017793 Eh/α predicted -0.1811484E-04 ( -13.88%) displ. norm : 0.2532209 α lambda -0.1837330E-04 maximum displ.: 0.1319231 α in ANC's #4, #3, #5, ... ........................................................................ .............................. CYCLE 218 .............................. ........................................................................ 1 -168.5534224 -0.168553E+03 0.439E-02 0.12 0.0 T 2 -168.5533110 0.111402E-03 0.435E-02 0.15 1.0 T 3 -168.5531205 0.190467E-03 0.496E-02 0.10 1.0 T 4 -168.5532629 -0.142385E-03 0.399E-02 0.15 1.0 T 5 -168.5534348 -0.171931E-03 0.760E-03 0.13 1.3 T 6 -168.5534312 0.359992E-05 0.490E-03 0.13 2.0 T 7 -168.5534350 -0.375854E-05 0.173E-03 0.13 5.8 T 8 -168.5534353 -0.339994E-06 0.680E-04 0.13 14.7 T 9 -168.5534353 -0.199009E-09 0.298E-04 0.13 33.5 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.046 sec * total energy : -166.3844968 Eh change -0.1763441E-04 Eh gradient norm : 0.0018511 Eh/α predicted -0.9452390E-05 ( -46.40%) displ. norm : 0.1932982 α lambda -0.2343142E-04 maximum displ.: 0.0976331 α in ANC's #5, #4, #8, ... ........................................................................ .............................. CYCLE 219 .............................. ........................................................................ 1 -168.5546982 -0.168555E+03 0.366E-02 0.12 0.0 T 2 -168.5545702 0.127985E-03 0.395E-02 0.15 1.0 T 3 -168.5544561 0.114089E-03 0.411E-02 0.10 1.0 T 4 -168.5546090 -0.152903E-03 0.336E-02 0.14 1.0 T 5 -168.5547021 -0.930710E-04 0.770E-03 0.13 1.3 T 6 -168.5547102 -0.811213E-05 0.351E-03 0.13 2.9 T 7 -168.5547119 -0.174153E-05 0.130E-03 0.13 7.7 T 8 -168.5547121 -0.172340E-06 0.285E-04 0.12 35.1 T 9 -168.5547121 -0.561130E-09 0.225E-04 0.12 44.4 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.045 sec * total energy : -166.3845207 Eh change -0.2397381E-04 Eh gradient norm : 0.0015086 Eh/α predicted -0.1191173E-04 ( -50.31%) displ. norm : 0.6200372 α lambda -0.3804142E-04 maximum displ.: 0.3167392 α in ANC's #4, #3, #5, ... * RMSD in coord.: 0.7825595 α energy gain -0.1062791E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0071915844227812E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010101 0.010250 0.010307 0.010397 0.010543 0.010628 0.010723 0.011016 0.011133 0.011282 0.011451 Highest eigenvalues 2.250565 2.251302 2.312914 2.338907 2.371903 2.382027 ........................................................................ .............................. CYCLE 220 .............................. ........................................................................ 1 -168.5497095 -0.168550E+03 0.106E-01 0.13 0.0 T 2 -168.5496538 0.557126E-04 0.862E-02 0.11 1.0 T 3 -168.5494917 0.162079E-03 0.800E-02 0.15 1.0 T 4 -168.5480387 0.145296E-02 0.951E-02 0.08 1.0 T 5 -168.5496985 -0.165978E-02 0.158E-02 0.13 1.0 T 6 -168.5497202 -0.217024E-04 0.836E-03 0.13 1.2 T 7 -168.5497270 -0.684751E-05 0.370E-03 0.13 2.7 T 8 -168.5497288 -0.179631E-05 0.151E-03 0.13 6.6 T 9 -168.5497290 -0.164508E-06 0.725E-04 0.12 13.8 T 10 -168.5497290 0.127355E-08 0.412E-04 0.12 24.3 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.045 sec * total energy : -166.3845304 Eh change -0.9687958E-05 Eh gradient norm : 0.0057387 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0306349 α lambda -0.5384499E-04 maximum displ.: 0.0104800 α in ANC's #149, #16, #36, ... ........................................................................ .............................. CYCLE 221 .............................. ........................................................................ 1 -168.5533047 -0.168553E+03 0.108E-02 0.12 0.0 T 2 -168.5532286 0.760056E-04 0.254E-02 0.14 1.0 T 3 -168.5533115 -0.829003E-04 0.642E-03 0.13 1.6 T 4 -168.5533046 0.696632E-05 0.781E-03 0.13 1.3 T 5 -168.5533120 -0.737001E-05 0.252E-03 0.12 4.0 T 6 -168.5533122 -0.216495E-06 0.757E-04 0.12 13.2 T 7 -168.5533122 -0.309981E-07 0.418E-04 0.12 23.9 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.045 sec * total energy : -166.3845760 Eh change -0.4560146E-04 Eh gradient norm : 0.0018179 Eh/α predicted -0.3456705E-04 ( -24.20%) displ. norm : 0.0576039 α lambda -0.2140755E-04 maximum displ.: 0.0226908 α in ANC's #16, #36, #14, ... ........................................................................ .............................. CYCLE 222 .............................. ........................................................................ 1 -168.5556757 -0.168556E+03 0.120E-02 0.12 0.0 T 2 -168.5556653 0.103476E-04 0.155E-02 0.13 1.0 T 3 -168.5556703 -0.494351E-05 0.809E-03 0.12 1.2 T 4 -168.5556503 0.200000E-04 0.134E-02 0.13 1.0 T 5 -168.5556772 -0.269302E-04 0.150E-03 0.12 6.7 T 6 -168.5556772 0.216337E-07 0.117E-03 0.12 8.5 T 7 -168.5556773 -0.857293E-07 0.355E-04 0.12 28.2 T 8 -168.5556773 -0.781731E-08 0.159E-04 0.12 63.0 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.044 sec * total energy : -166.3845946 Eh change -0.1852746E-04 Eh gradient norm : 0.0017574 Eh/α predicted -0.1071993E-04 ( -42.14%) displ. norm : 0.0678380 α lambda -0.1451499E-04 maximum displ.: 0.0258010 α in ANC's #16, #25, #14, ... ........................................................................ .............................. CYCLE 223 .............................. ........................................................................ 1 -168.5555650 -0.168556E+03 0.118E-02 0.13 0.0 T 2 -168.5555531 0.119482E-04 0.128E-02 0.12 1.0 T 3 -168.5555471 0.601891E-05 0.117E-02 0.13 1.0 T 4 -168.5555491 -0.206320E-05 0.134E-02 0.12 1.0 T 5 -168.5555660 -0.168498E-04 0.206E-03 0.13 4.9 T 6 -168.5555661 -0.106145E-06 0.653E-04 0.12 15.3 T 7 -168.5555661 -0.243818E-07 0.298E-04 0.12 33.5 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.045 sec * total energy : -166.3846143 Eh change -0.1978040E-04 Eh gradient norm : 0.0018812 Eh/α predicted -0.7313068E-05 ( -63.03%) displ. norm : 0.4110000 α lambda -0.8064614E-04 maximum displ.: 0.1452941 α in ANC's #16, #25, #14, ... ........................................................................ .............................. CYCLE 224 .............................. ........................................................................ 1 -168.5531115 -0.168553E+03 0.690E-02 0.13 0.0 T 2 -168.5526678 0.443699E-03 0.758E-02 0.10 1.0 T 3 -168.5526846 -0.167942E-04 0.600E-02 0.17 1.0 T 4 -168.5527812 -0.966268E-04 0.651E-02 0.10 1.0 T 5 -168.5530953 -0.314132E-03 0.205E-02 0.14 1.0 T 6 -168.5531236 -0.282970E-04 0.107E-02 0.13 1.0 T 7 -168.5531402 -0.165904E-04 0.442E-03 0.13 2.3 T 8 -168.5531428 -0.263647E-05 0.128E-03 0.13 7.8 T 9 -168.5531429 -0.496220E-08 0.767E-04 0.13 13.0 T 10 -168.5531429 -0.390492E-07 0.370E-04 0.13 27.1 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.046 sec * total energy : -166.3846956 Eh change -0.8128127E-04 Eh gradient norm : 0.0038491 Eh/α predicted -0.4336325E-04 ( -46.65%) displ. norm : 0.2507469 α lambda -0.5868133E-04 maximum displ.: 0.0777754 α in ANC's #16, #25, #14, ... ........................................................................ .............................. CYCLE 225 .............................. ........................................................................ 1 -168.5517921 -0.168552E+03 0.397E-02 0.13 0.0 T 2 -168.5517353 0.568821E-04 0.391E-02 0.12 1.0 T 3 -168.5516887 0.465664E-04 0.328E-02 0.15 1.0 T 4 -168.5514395 0.249201E-03 0.481E-02 0.10 1.0 T 5 -168.5517941 -0.354602E-03 0.812E-03 0.13 1.2 T 6 -168.5517974 -0.328033E-05 0.350E-03 0.13 2.9 T 7 -168.5517989 -0.151369E-05 0.146E-03 0.13 6.9 T 8 -168.5517991 -0.217683E-06 0.644E-04 0.13 15.5 T 9 -168.5517991 0.846271E-08 0.397E-04 0.13 25.2 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.045 sec * total energy : -166.3847479 Eh change -0.5227740E-04 Eh gradient norm : 0.0050635 Eh/α predicted -0.3118654E-04 ( -40.34%) displ. norm : 0.6161756 α lambda -0.1846004E-03 maximum displ.: 0.1804325 α in ANC's #25, #16, #30, ... ........................................................................ .............................. CYCLE 226 .............................. ........................................................................ 1 -168.5466173 -0.168547E+03 0.955E-02 0.13 0.0 T 2 -168.5463875 0.229791E-03 0.913E-02 0.11 1.0 T 3 -168.5462624 0.125110E-03 0.716E-02 0.17 1.0 T 4 -168.5444591 0.180325E-02 0.112E-01 0.07 1.0 T 5 -168.5465704 -0.211126E-02 0.259E-02 0.15 1.0 T 6 -168.5466179 -0.475270E-04 0.144E-02 0.14 1.0 T 7 -168.5466413 -0.234126E-04 0.812E-03 0.13 1.2 T 8 -168.5466514 -0.101163E-04 0.216E-03 0.13 4.6 T 9 -168.5466517 -0.268671E-06 0.102E-03 0.13 9.8 T 10 -168.5466518 -0.672525E-07 0.490E-04 0.13 20.4 T 11 -168.5466518 -0.117329E-07 0.208E-04 0.13 48.1 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.043 sec * total energy : -166.3848544 Eh change -0.1065341E-03 Eh gradient norm : 0.0104604 Eh/α predicted -0.1273494E-03 ( 19.54%) displ. norm : 0.1507424 α lambda -0.2422226E-03 maximum displ.: 0.0574792 α in ANC's #20, #22, #26, ... ........................................................................ .............................. CYCLE 227 .............................. ........................................................................ 1 -168.5479224 -0.168548E+03 0.252E-02 0.13 0.0 T 2 -168.5479166 0.581218E-05 0.209E-02 0.13 1.0 T 3 -168.5478890 0.276438E-04 0.219E-02 0.12 1.0 T 4 -168.5478374 0.515307E-04 0.230E-02 0.14 1.0 T 5 -168.5479247 -0.872819E-04 0.261E-03 0.13 3.8 T 6 -168.5479250 -0.235092E-06 0.170E-03 0.13 5.9 T 7 -168.5479251 -0.104406E-06 0.554E-04 0.13 18.0 T 8 -168.5479251 -0.470050E-08 0.408E-04 0.13 24.5 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.043 sec * total energy : -166.3850562 Eh change -0.2017924E-03 Eh gradient norm : 0.0084730 Eh/α predicted -0.1238663E-03 ( -38.62%) displ. norm : 0.5128266 α lambda -0.5607775E-03 maximum displ.: 0.1891841 α in ANC's #20, #26, #22, ... ........................................................................ .............................. CYCLE 228 .............................. ........................................................................ 1 -168.5492067 -0.168549E+03 0.753E-02 0.12 0.0 T 2 -168.5490206 0.186070E-03 0.629E-02 0.15 1.0 T 3 -168.5474291 0.159151E-02 0.108E-01 0.08 1.0 T 4 -168.5487858 -0.135668E-02 0.685E-02 0.17 1.0 T 5 -168.5491799 -0.394112E-03 0.194E-02 0.14 1.0 T 6 -168.5492223 -0.424600E-04 0.107E-02 0.13 1.0 T 7 -168.5492341 -0.118157E-04 0.619E-03 0.13 1.6 T 8 -168.5492396 -0.548644E-05 0.941E-04 0.13 10.6 T 9 -168.5492396 -0.146884E-07 0.681E-04 0.13 14.7 T 10 -168.5492397 -0.158681E-07 0.381E-04 0.13 26.2 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.044 sec * total energy : -166.3855338 Eh change -0.4775876E-03 Eh gradient norm : 0.0089327 Eh/α predicted -0.3541335E-03 ( -25.85%) displ. norm : 0.6313790 α lambda -0.7274501E-03 maximum displ.: 0.2391829 α in ANC's #20, #26, #25, ... ........................................................................ .............................. CYCLE 229 .............................. ........................................................................ 1 -168.5506770 -0.168551E+03 0.927E-02 0.10 0.0 T 2 -168.5496460 0.103103E-02 0.103E-01 0.22 1.0 T 3 -168.5500088 -0.362802E-03 0.819E-02 0.09 1.0 T 4 -168.5505283 -0.519536E-03 0.721E-02 0.16 1.0 T 5 -168.5508135 -0.285167E-03 0.251E-02 0.14 1.0 T 6 -168.5508799 -0.664197E-04 0.109E-02 0.13 1.0 T 7 -168.5508974 -0.175227E-04 0.394E-03 0.12 2.5 T 8 -168.5508978 -0.377091E-06 0.172E-03 0.12 5.8 T 9 -168.5508979 -0.145637E-06 0.137E-03 0.12 7.3 T 10 -168.5508979 0.297231E-07 0.627E-04 0.12 16.0 T 11 -168.5508980 -0.515311E-07 0.201E-04 0.12 49.7 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.043 sec * total energy : -166.3861592 Eh change -0.6253392E-03 Eh gradient norm : 0.0111549 Eh/α predicted -0.5087222E-03 ( -18.65%) displ. norm : 0.5593694 α lambda -0.1015103E-02 maximum displ.: 0.2012125 α in ANC's #20, #16, #29, ... ........................................................................ .............................. CYCLE 230 .............................. ........................................................................ 1 -168.5649634 -0.168565E+03 0.131E-01 0.07 0.0 T 2 -168.5627676 0.219578E-02 0.175E-01 0.39 1.0 T 3 -168.5659367 -0.316904E-02 0.884E-02 0.18 1.0 T 4 -168.5666318 -0.695152E-03 0.490E-02 0.11 1.0 T 5 -168.5662611 0.370687E-03 0.527E-02 0.09 1.0 T 6 -168.5666437 -0.382517E-03 0.123E-02 0.12 1.0 T 7 -168.5666502 -0.657375E-05 0.639E-03 0.11 1.6 T 8 -168.5666516 -0.136812E-05 0.268E-03 0.12 3.7 T 9 -168.5666519 -0.332911E-06 0.141E-03 0.12 7.1 T 10 -168.5666520 -0.985926E-07 0.920E-04 0.12 10.9 T 11 -168.5666521 -0.282116E-07 0.285E-04 0.12 35.1 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.044 sec * total energy : -166.3862110 Eh change -0.5179321E-04 Eh gradient norm : 0.0186179 Eh/α predicted -0.6664128E-03 (1186.68%) displ. norm : 0.6142096 α lambda -0.1648902E-02 maximum displ.: 0.1929492 α in ANC's #20, #25, #26, ... ........................................................................ .............................. CYCLE 231 .............................. ........................................................................ 1 -168.5531153 -0.168553E+03 0.102E-01 0.12 0.0 T 2 -168.5530947 0.205719E-04 0.114E-01 0.11 1.0 T 3 -168.5531487 -0.540308E-04 0.498E-02 0.12 1.0 T 4 -168.5526165 0.532197E-03 0.566E-02 0.09 1.0 T 5 -168.5530704 -0.453849E-03 0.251E-02 0.13 1.0 T 6 -168.5531630 -0.926056E-04 0.834E-03 0.12 1.2 T 7 -168.5531628 0.181597E-06 0.304E-03 0.12 3.3 T 8 -168.5531634 -0.576193E-06 0.230E-03 0.12 4.3 T 9 -168.5531634 0.161269E-07 0.100E-03 0.11 10.0 T 10 -168.5531634 -0.505494E-07 0.478E-04 0.12 20.9 T 11 -168.5531634 -0.246278E-07 0.250E-04 0.12 40.1 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.043 sec * total energy : -166.3869473 Eh change -0.7363519E-03 Eh gradient norm : 0.0204993 Eh/α predicted -0.1135504E-02 ( 54.21%) displ. norm : 0.3683357 α lambda -0.8059008E-03 maximum displ.: 0.1495529 α in ANC's #20, #26, #29, ... ........................................................................ .............................. CYCLE 232 .............................. ........................................................................ 1 -168.5518352 -0.168552E+03 0.801E-02 0.16 0.0 T 2 -168.5341228 0.177123E-01 0.315E-01 0.02 1.0 T 3 -168.5518367 -0.177139E-01 0.675E-02 0.16 1.0 T 4 -168.5521404 -0.303677E-03 0.488E-02 0.13 1.0 T 5 -168.5521590 -0.185397E-04 0.114E-02 0.12 1.0 T 6 -168.5521658 -0.684292E-05 0.885E-03 0.12 1.1 T 7 -168.5521675 -0.172528E-05 0.263E-03 0.12 3.8 T 8 -168.5521676 -0.869206E-07 0.183E-03 0.12 5.5 T 9 -168.5521676 -0.133624E-07 0.778E-04 0.12 12.9 T 10 -168.5521676 0.721749E-08 0.469E-04 0.12 21.3 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.044 sec * total energy : -166.3872399 Eh change -0.2925883E-03 Eh gradient norm : 0.0099268 Eh/α predicted -0.4576226E-03 ( 56.40%) displ. norm : 0.5597589 α lambda -0.1117693E-02 maximum displ.: 0.1722700 α in ANC's #20, #5, #25, ... ........................................................................ .............................. CYCLE 233 .............................. ........................................................................ 1 -168.5563127 -0.168556E+03 0.724E-02 0.11 0.0 T 2 -168.5561057 0.207062E-03 0.711E-02 0.15 1.0 T 3 -168.5554354 0.670266E-03 0.814E-02 0.08 1.0 T 4 -168.5557043 -0.268926E-03 0.687E-02 0.17 1.0 T 5 -168.5562858 -0.581476E-03 0.201E-02 0.13 1.0 T 6 -168.5563252 -0.393763E-04 0.119E-02 0.13 1.0 T 7 -168.5563374 -0.121998E-04 0.608E-03 0.12 1.6 T 8 -168.5563434 -0.604206E-05 0.119E-03 0.12 8.4 T 9 -168.5563435 -0.102176E-06 0.793E-04 0.12 12.6 T 10 -168.5563435 0.245311E-08 0.500E-04 0.12 20.0 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.043 sec * total energy : -166.3880979 Eh change -0.8579913E-03 Eh gradient norm : 0.0059716 Eh/α predicted -0.7339698E-03 ( -14.45%) displ. norm : 0.7022537 α lambda -0.1198704E-02 maximum displ.: 0.2206219 α in ANC's #25, #30, #5, ... ........................................................................ .............................. CYCLE 234 .............................. ........................................................................ 1 -168.5530771 -0.168553E+03 0.853E-02 0.12 0.0 T 2 -168.5529624 0.114717E-03 0.685E-02 0.11 1.0 T 3 -168.5525546 0.407776E-03 0.768E-02 0.17 1.0 T 4 -168.5519030 0.651623E-03 0.890E-02 0.08 1.0 T 5 -168.5530034 -0.110038E-02 0.256E-02 0.14 1.0 T 6 -168.5530883 -0.848906E-04 0.120E-02 0.13 1.0 T 7 -168.5530997 -0.114006E-04 0.630E-03 0.12 1.6 T 8 -168.5531061 -0.645558E-05 0.139E-03 0.12 7.2 T 9 -168.5531060 0.622228E-07 0.112E-03 0.12 9.0 T 10 -168.5531061 -0.689556E-07 0.447E-04 0.12 22.4 T 11 -168.5531061 -0.248976E-07 0.238E-04 0.12 41.9 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.043 sec * total energy : -166.3889597 Eh change -0.8617904E-03 Eh gradient norm : 0.0119098 Eh/α predicted -0.8949207E-03 ( 3.84%) displ. norm : 0.3926509 α lambda -0.7178899E-03 maximum displ.: 0.1185886 α in ANC's #30, #25, #5, ... ........................................................................ .............................. CYCLE 235 .............................. ........................................................................ 1 -168.5546359 -0.168555E+03 0.620E-02 0.13 0.0 T 2 -168.5540158 0.620094E-03 0.808E-02 0.09 1.0 T 3 -168.5542057 -0.189893E-03 0.593E-02 0.17 1.0 T 4 -168.5546165 -0.410788E-03 0.418E-02 0.11 1.0 T 5 -168.5546463 -0.298821E-04 0.156E-02 0.13 1.0 T 6 -168.5546740 -0.276544E-04 0.676E-03 0.13 1.5 T 7 -168.5546786 -0.457907E-05 0.223E-03 0.12 4.5 T 8 -168.5546788 -0.184366E-06 0.169E-03 0.12 5.9 T 9 -168.5546788 -0.959564E-07 0.466E-04 0.12 21.5 T 10 -168.5546789 -0.302566E-08 0.325E-04 0.12 30.7 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.044 sec * total energy : -166.3894159 Eh change -0.4561830E-03 Eh gradient norm : 0.0140179 Eh/α predicted -0.4142834E-03 ( -9.18%) displ. norm : 0.3453015 α lambda -0.9369326E-03 maximum displ.: 0.1005976 α in ANC's #18, #22, #21, ... ........................................................................ .............................. CYCLE 236 .............................. ........................................................................ 1 -168.5646260 -0.168565E+03 0.947E-02 0.14 0.0 T 2 -168.5637303 0.895709E-03 0.140E-01 0.09 1.0 T 3 -168.5642021 -0.471785E-03 0.650E-02 0.18 1.0 T 4 -168.5643418 -0.139775E-03 0.582E-02 0.10 1.0 T 5 -168.5646284 -0.286591E-03 0.235E-02 0.14 1.0 T 6 -168.5646885 -0.600863E-04 0.109E-02 0.13 1.0 T 7 -168.5647034 -0.148457E-04 0.350E-03 0.13 2.9 T 8 -168.5647036 -0.256934E-06 0.199E-03 0.13 5.0 T 9 -168.5647038 -0.193940E-06 0.586E-04 0.13 17.1 T 10 -168.5647038 -0.293426E-09 0.485E-04 0.13 20.6 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.043 sec * total energy : -166.3896350 Eh change -0.2191696E-03 Eh gradient norm : 0.0146654 Eh/α predicted -0.5243341E-03 ( 139.24%) displ. norm : 0.2752635 α lambda -0.7028862E-03 maximum displ.: 0.0873742 α in ANC's #25, #29, #20, ... ........................................................................ .............................. CYCLE 237 .............................. ........................................................................ 1 -168.5590805 -0.168559E+03 0.458E-02 0.12 0.0 T 2 -168.5590678 0.127397E-04 0.449E-02 0.13 1.0 T 3 -168.5590481 0.196452E-04 0.293E-02 0.12 1.0 T 4 -168.5588439 0.204180E-03 0.383E-02 0.16 1.0 T 5 -168.5590920 -0.248095E-03 0.809E-03 0.12 1.2 T 6 -168.5590947 -0.269560E-05 0.477E-03 0.13 2.1 T 7 -168.5590948 -0.599431E-07 0.148E-03 0.13 6.7 T 8 -168.5590950 -0.194901E-06 0.652E-04 0.13 15.3 T 9 -168.5590950 -0.235037E-07 0.414E-04 0.13 24.1 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.044 sec * total energy : -166.3900286 Eh change -0.3935676E-03 Eh gradient norm : 0.0070500 Eh/α predicted -0.3780741E-03 ( -3.94%) displ. norm : 0.1474632 α lambda -0.2203304E-03 maximum displ.: 0.0448831 α in ANC's #29, #14, #10, ... ........................................................................ .............................. CYCLE 238 .............................. ........................................................................ 1 -168.5585123 -0.168559E+03 0.290E-02 0.12 0.0 T 2 -168.5584245 0.878642E-04 0.348E-02 0.14 1.0 T 3 -168.5584201 0.437843E-05 0.280E-02 0.11 1.0 T 4 -168.5584244 -0.430634E-05 0.332E-02 0.14 1.0 T 5 -168.5585205 -0.960464E-04 0.611E-03 0.13 1.6 T 6 -168.5585229 -0.241499E-05 0.267E-03 0.13 3.7 T 7 -168.5585234 -0.511764E-06 0.909E-04 0.13 11.0 T 8 -168.5585234 -0.575048E-07 0.481E-04 0.12 20.8 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.044 sec * total energy : -166.3901804 Eh change -0.1518333E-03 Eh gradient norm : 0.0055321 Eh/α predicted -0.1125626E-03 ( -25.86%) displ. norm : 0.2532447 α lambda -0.2550059E-03 maximum displ.: 0.0890684 α in ANC's #14, #10, #29, ... ........................................................................ .............................. CYCLE 239 .............................. ........................................................................ 1 -168.5585867 -0.168559E+03 0.422E-02 0.11 0.0 T 2 -168.5583008 0.285936E-03 0.531E-02 0.16 1.0 T 3 -168.5583656 -0.648365E-04 0.429E-02 0.10 1.0 T 4 -168.5584779 -0.112251E-03 0.439E-02 0.14 1.0 T 5 -168.5586157 -0.137837E-03 0.113E-02 0.13 1.0 T 6 -168.5586211 -0.535580E-05 0.539E-03 0.13 1.9 T 7 -168.5586238 -0.276408E-05 0.199E-03 0.12 5.0 T 8 -168.5586243 -0.432323E-06 0.869E-04 0.12 11.5 T 9 -168.5586243 0.790578E-09 0.307E-04 0.12 32.6 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.043 sec * total energy : -166.3903621 Eh change -0.1816456E-03 Eh gradient norm : 0.0043160 Eh/α predicted -0.1356842E-03 ( -25.30%) displ. norm : 0.2952450 α lambda -0.2249565E-03 maximum displ.: 0.1261884 α in ANC's #14, #10, #4, ... ........................................................................ .............................. CYCLE 240 .............................. ........................................................................ 1 -168.5603734 -0.168560E+03 0.470E-02 0.11 0.0 T 2 -168.5599478 0.425579E-03 0.650E-02 0.16 1.0 T 3 -168.5602013 -0.253517E-03 0.411E-02 0.10 1.0 T 4 -168.5602393 -0.379687E-04 0.475E-02 0.14 1.0 T 5 -168.5604193 -0.180012E-03 0.134E-02 0.13 1.0 T 6 -168.5604273 -0.803691E-05 0.596E-03 0.12 1.7 T 7 -168.5604300 -0.266129E-05 0.213E-03 0.12 4.7 T 8 -168.5604303 -0.306325E-06 0.875E-04 0.12 11.4 T 9 -168.5604303 -0.501356E-08 0.410E-04 0.12 24.4 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.044 sec * total energy : -166.3904846 Eh change -0.1224908E-03 Eh gradient norm : 0.0076865 Eh/α predicted -0.1222831E-03 ( -0.17%) displ. norm : 0.4653019 α lambda -0.3268898E-03 maximum displ.: 0.1824120 α in ANC's #10, #14, #29, ... ........................................................................ .............................. CYCLE 241 .............................. ........................................................................ 1 -168.5567621 -0.168557E+03 0.650E-02 0.10 0.0 T 2 -168.5560020 0.760159E-03 0.822E-02 0.18 1.0 T 3 -168.5563755 -0.373517E-03 0.595E-02 0.09 1.0 T 4 -168.5565769 -0.201373E-03 0.599E-02 0.15 1.0 T 5 -168.5568419 -0.265044E-03 0.214E-02 0.13 1.0 T 6 -168.5568689 -0.270364E-04 0.995E-03 0.12 1.0 T 7 -168.5568794 -0.104892E-04 0.293E-03 0.12 3.4 T 8 -168.5568802 -0.766965E-06 0.151E-03 0.12 6.6 T 9 -168.5568802 -0.139622E-07 0.690E-04 0.12 14.5 T 10 -168.5568802 -0.591245E-08 0.275E-04 0.12 36.4 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.043 sec * total energy : -166.3905664 Eh change -0.8188228E-04 Eh gradient norm : 0.0106236 Eh/α predicted -0.1988320E-03 ( 142.83%) displ. norm : 0.1306239 α lambda -0.2487652E-03 maximum displ.: 0.0397198 α in ANC's #7, #5, #10, ... ........................................................................ .............................. CYCLE 242 .............................. ........................................................................ 1 -168.5592651 -0.168559E+03 0.216E-02 0.12 0.0 T 2 -168.5592362 0.289182E-04 0.247E-02 0.13 1.0 T 3 -168.5592104 0.258078E-04 0.197E-02 0.11 1.0 T 4 -168.5591857 0.246848E-04 0.251E-02 0.13 1.0 T 5 -168.5592676 -0.819052E-04 0.395E-03 0.12 2.5 T 6 -168.5592687 -0.107833E-05 0.199E-03 0.12 5.0 T 7 -168.5592688 -0.918727E-07 0.854E-04 0.12 11.7 T 8 -168.5592688 -0.673558E-07 0.388E-04 0.12 25.8 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.043 sec * total energy : -166.3907408 Eh change -0.1743543E-03 Eh gradient norm : 0.0060203 Eh/α predicted -0.1265069E-03 ( -27.44%) displ. norm : 0.2727951 α lambda -0.2113129E-03 maximum displ.: 0.1336090 α in ANC's #10, #14, #7, ... ........................................................................ .............................. CYCLE 243 .............................. ........................................................................ 1 -168.5602094 -0.168560E+03 0.360E-02 0.11 0.0 T 2 -168.5598712 0.338250E-03 0.546E-02 0.15 1.0 T 3 -168.5601294 -0.258201E-03 0.290E-02 0.10 1.0 T 4 -168.5601283 0.106974E-05 0.404E-02 0.13 1.0 T 5 -168.5602329 -0.104620E-03 0.934E-03 0.12 1.1 T 6 -168.5602410 -0.804605E-05 0.343E-03 0.12 2.9 T 7 -168.5602415 -0.579276E-06 0.130E-03 0.12 7.7 T 8 -168.5602417 -0.150311E-06 0.384E-04 0.12 26.0 T 9 -168.5602417 -0.436336E-08 0.304E-04 0.12 32.9 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.043 sec * total energy : -166.3908881 Eh change -0.1472748E-03 Eh gradient norm : 0.0037548 Eh/α predicted -0.1135204E-03 ( -22.92%) displ. norm : 0.3477366 α lambda -0.1531967E-03 maximum displ.: 0.1840983 α in ANC's #10, #14, #4, ... ........................................................................ .............................. CYCLE 244 .............................. ........................................................................ 1 -168.5595275 -0.168560E+03 0.446E-02 0.10 0.0 T 2 -168.5588663 0.661208E-03 0.701E-02 0.17 1.0 T 3 -168.5594649 -0.598529E-03 0.334E-02 0.10 1.0 T 4 -168.5595024 -0.375591E-04 0.453E-02 0.13 1.0 T 5 -168.5595827 -0.802762E-04 0.118E-02 0.12 1.0 T 6 -168.5595987 -0.159811E-04 0.345E-03 0.12 2.9 T 7 -168.5595993 -0.618286E-06 0.150E-03 0.12 6.7 T 8 -168.5595994 -0.122385E-06 0.504E-04 0.12 19.8 T 9 -168.5595994 -0.503857E-08 0.396E-04 0.12 25.2 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.044 sec * total energy : -166.3909953 Eh change -0.1072613E-03 Eh gradient norm : 0.0039326 Eh/α predicted -0.8586266E-04 ( -19.95%) displ. norm : 0.3041538 α lambda -0.1215330E-03 maximum displ.: 0.1724839 α in ANC's #10, #4, #14, ... ........................................................................ .............................. CYCLE 245 .............................. ........................................................................ 1 -168.5588636 -0.168559E+03 0.367E-02 0.11 0.0 T 2 -168.5584808 0.382822E-03 0.525E-02 0.15 1.0 T 3 -168.5586672 -0.186439E-03 0.389E-02 0.10 1.0 T 4 -168.5588377 -0.170484E-03 0.381E-02 0.12 1.0 T 5 -168.5588790 -0.413115E-04 0.109E-02 0.12 1.0 T 6 -168.5588933 -0.142597E-04 0.411E-03 0.12 2.4 T 7 -168.5588953 -0.199747E-05 0.160E-03 0.11 6.2 T 8 -168.5588955 -0.248679E-06 0.584E-04 0.11 17.1 T 9 -168.5588956 -0.390486E-07 0.342E-04 0.11 29.2 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.043 sec * total energy : -166.3910859 Eh change -0.9058175E-04 Eh gradient norm : 0.0042628 Eh/α predicted -0.6639128E-04 ( -26.71%) displ. norm : 0.2573834 α lambda -0.1205427E-03 maximum displ.: 0.1519441 α in ANC's #10, #4, #8, ... ........................................................................ .............................. CYCLE 246 .............................. ........................................................................ 1 -168.5591671 -0.168559E+03 0.293E-02 0.11 0.0 T 2 -168.5590490 0.118085E-03 0.318E-02 0.13 1.0 T 3 -168.5588057 0.243350E-03 0.471E-02 0.09 1.0 T 4 -168.5591352 -0.329529E-03 0.255E-02 0.12 1.0 T 5 -168.5591704 -0.352313E-04 0.604E-03 0.12 1.7 T 6 -168.5591737 -0.331681E-05 0.362E-03 0.12 2.8 T 7 -168.5591752 -0.149751E-05 0.148E-03 0.11 6.8 T 8 -168.5591755 -0.307081E-06 0.494E-04 0.11 20.2 T 9 -168.5591755 0.259682E-07 0.484E-04 0.11 20.7 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.043 sec * total energy : -166.3911819 Eh change -0.9598121E-04 Eh gradient norm : 0.0049768 Eh/α predicted -0.6426818E-04 ( -33.04%) displ. norm : 0.3669768 α lambda -0.1611972E-03 maximum displ.: 0.2224668 α in ANC's #10, #4, #8, ... ........................................................................ .............................. CYCLE 247 .............................. ........................................................................ 1 -168.5583526 -0.168558E+03 0.412E-02 0.11 0.0 T 2 -168.5581410 0.211629E-03 0.420E-02 0.14 1.0 T 3 -168.5573628 0.778185E-03 0.765E-02 0.08 1.0 T 4 -168.5582930 -0.930176E-03 0.329E-02 0.13 1.0 T 5 -168.5583429 -0.499812E-04 0.126E-02 0.12 1.0 T 6 -168.5583591 -0.161749E-04 0.739E-03 0.12 1.4 T 7 -168.5583665 -0.739262E-05 0.336E-03 0.11 3.0 T 8 -168.5583683 -0.176970E-05 0.603E-04 0.11 16.6 T 9 -168.5583682 0.237801E-07 0.595E-04 0.11 16.8 T 10 -168.5583683 -0.259999E-07 0.178E-04 0.11 56.3 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.043 sec * total energy : -166.3913010 Eh change -0.1190847E-03 Eh gradient norm : 0.0050235 Eh/α predicted -0.9145704E-04 ( -23.20%) displ. norm : 0.3388244 α lambda -0.1406216E-03 maximum displ.: 0.2067195 α in ANC's #10, #4, #8, ... ........................................................................ .............................. CYCLE 248 .............................. ........................................................................ 1 -168.5595077 -0.168560E+03 0.383E-02 0.11 0.0 T 2 -168.5593880 0.119718E-03 0.358E-02 0.13 1.0 T 3 -168.5586486 0.739399E-03 0.713E-02 0.08 1.0 T 4 -168.5594443 -0.795704E-03 0.319E-02 0.12 1.0 T 5 -168.5595142 -0.698776E-04 0.980E-03 0.11 1.0 T 6 -168.5595122 0.195937E-05 0.611E-03 0.12 1.6 T 7 -168.5595169 -0.470599E-05 0.243E-03 0.11 4.1 T 8 -168.5595178 -0.859658E-06 0.735E-04 0.11 13.6 T 9 -168.5595178 0.194324E-07 0.521E-04 0.11 19.2 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.043 sec * total energy : -166.3913930 Eh change -0.9205693E-04 Eh gradient norm : 0.0053623 Eh/α predicted -0.7838499E-04 ( -14.85%) displ. norm : 0.3141524 α lambda -0.1004297E-03 maximum displ.: 0.1959302 α in ANC's #10, #4, #8, ... ........................................................................ .............................. CYCLE 249 .............................. ........................................................................ 1 -168.5579249 -0.168558E+03 0.390E-02 0.10 0.0 T 2 -168.5575401 0.384817E-03 0.534E-02 0.15 1.0 T 3 -168.5576251 -0.850148E-04 0.457E-02 0.09 1.0 T 4 -168.5578748 -0.249613E-03 0.378E-02 0.12 1.0 T 5 -168.5579301 -0.553602E-04 0.122E-02 0.12 1.0 T 6 -168.5579484 -0.183221E-04 0.611E-03 0.11 1.6 T 7 -168.5579533 -0.486838E-05 0.179E-03 0.11 5.6 T 8 -168.5579537 -0.416337E-06 0.557E-04 0.11 18.0 T 9 -168.5579538 -0.333285E-07 0.415E-04 0.11 24.1 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.044 sec * total energy : -166.3914547 Eh change -0.6164072E-04 Eh gradient norm : 0.0039377 Eh/α predicted -0.5517145E-04 ( -10.50%) displ. norm : 0.1479809 α lambda -0.6792154E-04 maximum displ.: 0.0850403 α in ANC's #10, #8, #4, ... ........................................................................ .............................. CYCLE 250 .............................. ........................................................................ 1 -168.5597607 -0.168560E+03 0.232E-02 0.11 0.0 T 2 -168.5595867 0.173947E-03 0.369E-02 0.13 1.0 T 3 -168.5596813 -0.945933E-04 0.243E-02 0.10 1.0 T 4 -168.5597434 -0.620835E-04 0.206E-02 0.12 1.0 T 5 -168.5597698 -0.264223E-04 0.472E-03 0.11 2.1 T 6 -168.5597715 -0.170317E-05 0.215E-03 0.11 4.7 T 7 -168.5597718 -0.251804E-06 0.659E-04 0.11 15.2 T 8 -168.5597718 -0.513048E-07 0.312E-04 0.11 32.0 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.043 sec * total energy : -166.3914992 Eh change -0.4452171E-04 Eh gradient norm : 0.0028131 Eh/α predicted -0.3470697E-04 ( -22.04%) displ. norm : 0.1779560 α lambda -0.5207582E-04 maximum displ.: 0.1006086 α in ANC's #10, #4, #8, ... ........................................................................ .............................. CYCLE 251 .............................. ........................................................................ 1 -168.5590114 -0.168559E+03 0.270E-02 0.10 0.0 T 2 -168.5586151 0.396340E-03 0.533E-02 0.14 1.0 T 3 -168.5589910 -0.375976E-03 0.208E-02 0.10 1.0 T 4 -168.5590007 -0.966932E-05 0.267E-02 0.12 1.0 T 5 -168.5590371 -0.364100E-04 0.659E-03 0.11 1.5 T 6 -168.5590395 -0.240819E-05 0.223E-03 0.11 4.5 T 7 -168.5590396 -0.120805E-06 0.774E-04 0.11 12.9 T 8 -168.5590397 -0.501528E-07 0.376E-04 0.11 26.6 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.046 sec * total energy : -166.3915305 Eh change -0.3131904E-04 Eh gradient norm : 0.0027145 Eh/α predicted -0.2686423E-04 ( -14.22%) displ. norm : 0.1342112 α lambda -0.4711175E-04 maximum displ.: 0.0577575 α in ANC's #10, #4, #8, ... ........................................................................ .............................. CYCLE 252 .............................. ........................................................................ 1 -168.5595107 -0.168560E+03 0.207E-02 0.10 0.0 T 2 -168.5593127 0.197920E-03 0.371E-02 0.13 1.0 T 3 -168.5594638 -0.151033E-03 0.204E-02 0.10 1.0 T 4 -168.5595081 -0.442909E-04 0.185E-02 0.11 1.0 T 5 -168.5595212 -0.131902E-04 0.418E-03 0.11 2.4 T 6 -168.5595222 -0.942329E-06 0.161E-03 0.11 6.2 T 7 -168.5595224 -0.177287E-06 0.524E-04 0.11 19.1 T 8 -168.5595224 -0.201866E-07 0.288E-04 0.11 34.7 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.044 sec * total energy : -166.3915583 Eh change -0.2781377E-04 Eh gradient norm : 0.0030120 Eh/α predicted -0.2398223E-04 ( -13.78%) displ. norm : 0.1013779 α lambda -0.3040954E-04 maximum displ.: 0.0399381 α in ANC's #4, #10, #2, ... ........................................................................ .............................. CYCLE 253 .............................. ........................................................................ 1 -168.5593036 -0.168559E+03 0.147E-02 0.11 0.0 T 2 -168.5592388 0.647571E-04 0.220E-02 0.12 1.0 T 3 -168.5592519 -0.130283E-04 0.186E-02 0.10 1.0 T 4 -168.5593004 -0.485444E-04 0.128E-02 0.11 1.0 T 5 -168.5593065 -0.605386E-05 0.211E-03 0.11 4.7 T 6 -168.5593069 -0.426478E-06 0.990E-04 0.11 10.1 T 7 -168.5593070 -0.610607E-07 0.361E-04 0.11 27.7 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.044 sec * total energy : -166.3915823 Eh change -0.2397353E-04 Eh gradient norm : 0.0024259 Eh/α predicted -0.1536551E-04 ( -35.91%) displ. norm : 0.1678162 α lambda -0.4537228E-04 maximum displ.: 0.0643999 α in ANC's #4, #3, #2, ... ........................................................................ .............................. CYCLE 254 .............................. ........................................................................ 1 -168.5593709 -0.168559E+03 0.238E-02 0.11 0.0 T 2 -168.5593637 0.720409E-05 0.179E-02 0.11 1.0 T 3 -168.5592757 0.879544E-04 0.278E-02 0.12 1.0 T 4 -168.5592115 0.642502E-04 0.306E-02 0.09 1.0 T 5 -168.5593707 -0.159186E-03 0.502E-03 0.11 2.0 T 6 -168.5593719 -0.121427E-05 0.165E-03 0.11 6.0 T 7 -168.5593721 -0.257615E-06 0.596E-04 0.11 16.8 T 8 -168.5593721 -0.920454E-08 0.358E-04 0.11 28.0 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.043 sec * total energy : -166.3916129 Eh change -0.3055988E-04 Eh gradient norm : 0.0020720 Eh/α predicted -0.2332971E-04 ( -23.66%) displ. norm : 0.1460675 α lambda -0.2471651E-04 maximum displ.: 0.0602309 α in ANC's #4, #3, #2, ... ........................................................................ .............................. CYCLE 255 .............................. ........................................................................ 1 -168.5592635 -0.168559E+03 0.199E-02 0.11 0.0 T 2 -168.5592506 0.129181E-04 0.162E-02 0.10 1.0 T 3 -168.5591479 0.102663E-03 0.279E-02 0.12 1.0 T 4 -168.5592024 -0.544806E-04 0.214E-02 0.10 1.0 T 5 -168.5592641 -0.617340E-04 0.417E-03 0.11 2.4 T 6 -168.5592645 -0.359688E-06 0.148E-03 0.11 6.8 T 7 -168.5592647 -0.238722E-06 0.578E-04 0.11 17.3 T 8 -168.5592647 -0.769958E-08 0.295E-04 0.11 33.9 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.044 sec * total energy : -166.3916317 Eh change -0.1881766E-04 Eh gradient norm : 0.0021130 Eh/α predicted -0.1262344E-04 ( -32.92%) displ. norm : 0.1829014 α lambda -0.3140189E-04 maximum displ.: 0.0728134 α in ANC's #3, #4, #2, ... ........................................................................ .............................. CYCLE 256 .............................. ........................................................................ 1 -168.5597676 -0.168560E+03 0.263E-02 0.11 0.0 T 2 -168.5594627 0.304859E-03 0.436E-02 0.09 1.0 T 3 -168.5596497 -0.186990E-03 0.296E-02 0.13 1.0 T 4 -168.5597677 -0.117921E-03 0.188E-02 0.11 1.0 T 5 -168.5597769 -0.925054E-05 0.599E-03 0.11 1.7 T 6 -168.5597772 -0.276385E-06 0.301E-03 0.11 3.3 T 7 -168.5597784 -0.124233E-05 0.119E-03 0.11 8.4 T 8 -168.5597786 -0.172404E-06 0.474E-04 0.11 21.1 T 9 -168.5597786 0.160230E-07 0.379E-04 0.11 26.4 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.044 sec * total energy : -166.3916555 Eh change -0.2385043E-04 Eh gradient norm : 0.0021535 Eh/α predicted -0.1622883E-04 ( -31.96%) displ. norm : 0.2056300 α lambda -0.3326244E-04 maximum displ.: 0.0871063 α in ANC's #3, #4, #2, ... ........................................................................ .............................. CYCLE 257 .............................. ........................................................................ 1 -168.5596840 -0.168560E+03 0.286E-02 0.12 0.0 T 2 -168.5592548 0.429220E-03 0.509E-02 0.09 1.0 T 3 -168.5595628 -0.308040E-03 0.310E-02 0.13 1.0 T 4 -168.5596881 -0.125298E-03 0.224E-02 0.11 1.0 T 5 -168.5596956 -0.745703E-05 0.607E-03 0.11 1.6 T 6 -168.5596968 -0.116644E-05 0.354E-03 0.11 2.8 T 7 -168.5596985 -0.171759E-05 0.149E-03 0.11 6.7 T 8 -168.5596988 -0.310131E-06 0.482E-04 0.11 20.7 T 9 -168.5596988 0.120314E-07 0.353E-04 0.11 28.3 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.044 sec * total energy : -166.3916807 Eh change -0.2519864E-04 Eh gradient norm : 0.0023606 Eh/α predicted -0.1733658E-04 ( -31.20%) displ. norm : 0.2020950 α lambda -0.3199191E-04 maximum displ.: 0.0922917 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 258 .............................. ........................................................................ 1 -168.5598636 -0.168560E+03 0.278E-02 0.12 0.0 T 2 -168.5592941 0.569447E-03 0.577E-02 0.08 1.0 T 3 -168.5597785 -0.484390E-03 0.279E-02 0.13 1.0 T 4 -168.5598769 -0.983169E-04 0.187E-02 0.11 1.0 T 5 -168.5598800 -0.317557E-05 0.512E-03 0.11 2.0 T 6 -168.5598806 -0.609770E-06 0.317E-03 0.11 3.2 T 7 -168.5598819 -0.128568E-05 0.132E-03 0.11 7.6 T 8 -168.5598822 -0.249492E-06 0.312E-04 0.11 32.0 T 9 -168.5598822 0.517537E-08 0.282E-04 0.11 35.4 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.044 sec * total energy : -166.3917056 Eh change -0.2484898E-04 Eh gradient norm : 0.0024104 Eh/α predicted -0.1665167E-04 ( -32.99%) displ. norm : 0.2093741 α lambda -0.3314182E-04 maximum displ.: 0.1008364 α in ANC's #3, #1, #2, ... * RMSD in coord.: 0.6854709 α energy gain -0.7184836E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0082083337502126E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010110 0.010224 0.010316 0.010397 0.010544 0.010628 0.010746 0.010994 0.011078 0.011321 0.011402 Highest eigenvalues 2.251083 2.251671 2.319074 2.350356 2.363890 2.372663 ........................................................................ .............................. CYCLE 259 .............................. ........................................................................ 1 -168.5596992 -0.168560E+03 0.269E-02 0.12 0.0 T 2 -168.5593499 0.349235E-03 0.472E-02 0.09 1.0 T 3 -168.5595905 -0.240505E-03 0.293E-02 0.13 1.0 T 4 -168.5597102 -0.119797E-03 0.190E-02 0.11 1.0 T 5 -168.5597101 0.143715E-06 0.385E-03 0.11 2.6 T 6 -168.5597109 -0.770344E-06 0.244E-03 0.11 4.1 T 7 -168.5597117 -0.807492E-06 0.895E-04 0.11 11.2 T 8 -168.5597118 -0.884272E-07 0.334E-04 0.11 29.9 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.045 sec * total energy : -166.3917315 Eh change -0.2586694E-04 Eh gradient norm : 0.0024920 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0261188 α lambda -0.1531373E-04 maximum displ.: 0.0094446 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 260 .............................. ........................................................................ 1 -168.5598473 -0.168560E+03 0.662E-03 0.11 0.0 T 2 -168.5598239 0.234242E-04 0.127E-02 0.12 1.0 T 3 -168.5598391 -0.151649E-04 0.782E-03 0.11 1.3 T 4 -168.5598484 -0.928329E-05 0.426E-03 0.11 2.4 T 5 -168.5598487 -0.329229E-06 0.151E-03 0.11 6.6 T 6 -168.5598487 -0.538049E-07 0.675E-04 0.11 14.8 T 7 -168.5598487 -0.335933E-08 0.180E-04 0.11 55.5 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.044 sec * total energy : -166.3917455 Eh change -0.1402143E-04 Eh gradient norm : 0.0014293 Eh/α predicted -0.8819050E-05 ( -37.10%) displ. norm : 0.1055185 α lambda -0.2448904E-04 maximum displ.: 0.0423265 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 261 .............................. ........................................................................ 1 -168.5600201 -0.168560E+03 0.236E-02 0.10 0.0 T 2 -168.5596674 0.352665E-03 0.493E-02 0.14 1.0 T 3 -168.5599662 -0.298794E-03 0.231E-02 0.10 1.0 T 4 -168.5600359 -0.697294E-04 0.142E-02 0.11 1.0 T 5 -168.5600432 -0.723712E-05 0.518E-03 0.11 1.9 T 6 -168.5600449 -0.177103E-05 0.174E-03 0.11 5.7 T 7 -168.5600450 -0.295858E-07 0.680E-04 0.11 14.7 T 8 -168.5600450 -0.605655E-08 0.470E-04 0.11 21.3 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.045 sec * total energy : -166.3917604 Eh change -0.1488147E-04 Eh gradient norm : 0.0022459 Eh/α predicted -0.1374718E-04 ( -7.62%) displ. norm : 0.0299849 α lambda -0.1336931E-04 maximum displ.: 0.0138130 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 262 .............................. ........................................................................ 1 -168.5599524 -0.168560E+03 0.853E-03 0.11 0.0 T 2 -168.5599504 0.201053E-05 0.114E-02 0.11 1.0 T 3 -168.5599494 0.970207E-06 0.543E-03 0.11 1.8 T 4 -168.5599366 0.127401E-04 0.976E-03 0.12 1.0 T 5 -168.5599529 -0.162273E-04 0.241E-03 0.11 4.1 T 6 -168.5599529 -0.569462E-07 0.830E-04 0.11 12.0 T 7 -168.5599529 -0.104213E-07 0.195E-04 0.11 51.3 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.044 sec * total energy : -166.3917682 Eh change -0.7858575E-05 Eh gradient norm : 0.0016927 Eh/α predicted -0.6692565E-05 ( -14.84%) displ. norm : 0.0552516 α lambda -0.1285482E-04 maximum displ.: 0.0274681 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 263 .............................. ........................................................................ 1 -168.5597943 -0.168560E+03 0.898E-03 0.11 0.0 T 2 -168.5597933 0.103044E-05 0.865E-03 0.11 1.2 T 3 -168.5597899 0.339390E-05 0.687E-03 0.11 1.5 T 4 -168.5597714 0.184856E-04 0.117E-02 0.10 1.0 T 5 -168.5597940 -0.226414E-04 0.253E-03 0.11 4.0 T 6 -168.5597946 -0.604249E-06 0.772E-04 0.11 13.0 T 7 -168.5597946 -0.154017E-09 0.205E-04 0.11 48.7 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.045 sec * total energy : -166.3917811 Eh change -0.1285245E-04 Eh gradient norm : 0.0009559 Eh/α predicted -0.6437098E-05 ( -49.92%) displ. norm : 0.0971821 α lambda -0.1050127E-04 maximum displ.: 0.0491403 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 264 .............................. ........................................................................ 1 -168.5596894 -0.168560E+03 0.127E-02 0.11 0.0 T 2 -168.5596852 0.425735E-05 0.123E-02 0.11 1.0 T 3 -168.5596722 0.129242E-04 0.119E-02 0.12 1.0 T 4 -168.5596421 0.301612E-04 0.171E-02 0.10 1.0 T 5 -168.5596892 -0.471369E-04 0.295E-03 0.11 3.4 T 6 -168.5596899 -0.661083E-06 0.706E-04 0.11 14.2 T 7 -168.5596899 -0.124623E-07 0.328E-04 0.11 30.5 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.044 sec * total energy : -166.3917943 Eh change -0.1324723E-04 Eh gradient norm : 0.0011345 Eh/α predicted -0.5291295E-05 ( -60.06%) displ. norm : 0.1892738 α lambda -0.1716773E-04 maximum displ.: 0.0957302 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 265 .............................. ........................................................................ 1 -168.5595970 -0.168560E+03 0.236E-02 0.11 0.0 T 2 -168.5595070 0.900674E-04 0.309E-02 0.10 1.0 T 3 -168.5594819 0.250227E-04 0.277E-02 0.13 1.0 T 4 -168.5595635 -0.815404E-04 0.197E-02 0.10 1.0 T 5 -168.5595985 -0.350340E-04 0.491E-03 0.11 2.0 T 6 -168.5596008 -0.226107E-05 0.172E-03 0.11 5.8 T 7 -168.5596011 -0.365168E-06 0.623E-04 0.11 16.1 T 8 -168.5596012 -0.303472E-07 0.457E-04 0.11 21.9 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.045 sec * total energy : -166.3918154 Eh change -0.2109387E-04 Eh gradient norm : 0.0010642 Eh/α predicted -0.8727021E-05 ( -58.63%) displ. norm : 0.2458660 α lambda -0.1885995E-04 maximum displ.: 0.1263639 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 266 .............................. ........................................................................ 1 -168.5595441 -0.168560E+03 0.293E-02 0.11 0.0 T 2 -168.5593309 0.213189E-03 0.426E-02 0.09 1.0 T 3 -168.5593746 -0.437528E-04 0.341E-02 0.13 1.0 T 4 -168.5595265 -0.151899E-03 0.211E-02 0.10 1.0 T 5 -168.5595480 -0.214706E-04 0.584E-03 0.11 1.7 T 6 -168.5595517 -0.366097E-05 0.246E-03 0.11 4.1 T 7 -168.5595526 -0.883604E-06 0.671E-04 0.11 14.9 T 8 -168.5595526 -0.185952E-07 0.616E-04 0.11 16.2 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.045 sec * total energy : -166.3918385 Eh change -0.2308201E-04 Eh gradient norm : 0.0008463 Eh/α predicted -0.9685640E-05 ( -58.04%) displ. norm : 0.2776519 α lambda -0.1986063E-04 maximum displ.: 0.1444176 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 267 .............................. ........................................................................ 1 -168.5595152 -0.168560E+03 0.318E-02 0.12 0.0 T 2 -168.5590621 0.453103E-03 0.564E-02 0.09 1.0 T 3 -168.5593593 -0.297162E-03 0.345E-02 0.13 1.0 T 4 -168.5595224 -0.163086E-03 0.205E-02 0.11 1.0 T 5 -168.5595250 -0.267668E-05 0.670E-03 0.11 1.5 T 6 -168.5595301 -0.504095E-05 0.265E-03 0.11 3.8 T 7 -168.5595310 -0.951368E-06 0.863E-04 0.11 11.6 T 8 -168.5595311 -0.551904E-07 0.600E-04 0.11 16.7 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.044 sec * total energy : -166.3918637 Eh change -0.2516812E-04 Eh gradient norm : 0.0008806 Eh/α predicted -0.1027127E-04 ( -59.19%) displ. norm : 0.3385447 α lambda -0.2513506E-04 maximum displ.: 0.1772352 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 268 .............................. ........................................................................ 1 -168.5594827 -0.168559E+03 0.383E-02 0.12 0.0 T 2 -168.5586346 0.848044E-03 0.746E-02 0.08 1.0 T 3 -168.5592948 -0.660197E-03 0.394E-02 0.14 1.0 T 4 -168.5595053 -0.210503E-03 0.239E-02 0.11 1.0 T 5 -168.5595002 0.513768E-05 0.793E-03 0.12 1.3 T 6 -168.5595077 -0.752937E-05 0.354E-03 0.11 2.8 T 7 -168.5595094 -0.167136E-05 0.131E-03 0.11 7.6 T 8 -168.5595096 -0.189700E-06 0.558E-04 0.11 17.9 T 9 -168.5595096 -0.281824E-08 0.404E-04 0.11 24.8 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.044 sec * total energy : -166.3918956 Eh change -0.3195549E-04 Eh gradient norm : 0.0011637 Eh/α predicted -0.1320901E-04 ( -58.66%) displ. norm : 0.3964580 α lambda -0.3055135E-04 maximum displ.: 0.2080531 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 269 .............................. ........................................................................ 1 -168.5593955 -0.168559E+03 0.435E-02 0.12 0.0 T 2 -168.5586400 0.755425E-03 0.721E-02 0.08 1.0 T 3 -168.5591112 -0.471136E-03 0.467E-02 0.14 1.0 T 4 -168.5594157 -0.304525E-03 0.275E-02 0.11 1.0 T 5 -168.5594049 0.108458E-04 0.994E-03 0.12 1.0 T 6 -168.5594175 -0.125990E-04 0.475E-03 0.12 2.1 T 7 -168.5594206 -0.314336E-05 0.172E-03 0.11 5.8 T 8 -168.5594210 -0.351057E-06 0.596E-04 0.11 16.8 T 9 -168.5594210 -0.119821E-07 0.565E-04 0.11 17.7 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.045 sec * total energy : -166.3919335 Eh change -0.3786617E-04 Eh gradient norm : 0.0013641 Eh/α predicted -0.1634333E-04 ( -56.84%) displ. norm : 0.4376707 α lambda -0.3482704E-04 maximum displ.: 0.2289474 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 270 .............................. ........................................................................ 1 -168.5593758 -0.168559E+03 0.476E-02 0.12 0.0 T 2 -168.5588553 0.520428E-03 0.628E-02 0.09 1.0 T 3 -168.5589655 -0.110168E-03 0.543E-02 0.15 1.0 T 4 -168.5593885 -0.423031E-03 0.295E-02 0.11 1.0 T 5 -168.5593718 0.167038E-04 0.117E-02 0.12 1.0 T 6 -168.5593891 -0.172974E-04 0.612E-03 0.12 1.6 T 7 -168.5593943 -0.517915E-05 0.236E-03 0.12 4.2 T 8 -168.5593950 -0.744598E-06 0.796E-04 0.11 12.6 T 9 -168.5593951 -0.666102E-07 0.577E-04 0.11 17.3 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.045 sec * total energy : -166.3919763 Eh change -0.4284207E-04 Eh gradient norm : 0.0012838 Eh/α predicted -0.1889645E-04 ( -55.89%) displ. norm : 0.5205341 α lambda -0.4220728E-04 maximum displ.: 0.2704541 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 271 .............................. ........................................................................ 1 -168.5591056 -0.168559E+03 0.571E-02 0.12 0.0 T 2 -168.5586732 0.432394E-03 0.610E-02 0.09 1.0 T 3 -168.5584388 0.234451E-03 0.683E-02 0.17 1.0 T 4 -168.5591141 -0.675265E-03 0.305E-02 0.12 1.0 T 5 -168.5590894 0.246136E-04 0.143E-02 0.12 1.0 T 6 -168.5591138 -0.244008E-04 0.761E-03 0.12 1.3 T 7 -168.5591218 -0.795860E-05 0.301E-03 0.12 3.3 T 8 -168.5591229 -0.106540E-05 0.980E-04 0.11 10.2 T 9 -168.5591230 -0.929333E-07 0.864E-04 0.11 11.6 T 10 -168.5591230 -0.302077E-07 0.414E-04 0.11 24.2 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.044 sec * total energy : -166.3920242 Eh change -0.4791553E-04 Eh gradient norm : 0.0013573 Eh/α predicted -0.2364900E-04 ( -50.64%) displ. norm : 0.4597659 α lambda -0.3708378E-04 maximum displ.: 0.2369345 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 272 .............................. ........................................................................ 1 -168.5594700 -0.168559E+03 0.509E-02 0.12 0.0 T 2 -168.5594071 0.628159E-04 0.360E-02 0.10 1.0 T 3 -168.5586948 0.712358E-03 0.734E-02 0.17 1.0 T 4 -168.5594712 -0.776424E-03 0.167E-02 0.12 1.0 T 5 -168.5594654 0.583780E-05 0.767E-03 0.12 1.3 T 6 -168.5594740 -0.862511E-05 0.279E-03 0.12 3.6 T 7 -168.5594738 0.188956E-06 0.218E-03 0.12 4.6 T 8 -168.5594742 -0.408292E-06 0.129E-03 0.11 7.8 T 9 -168.5594745 -0.286912E-06 0.404E-04 0.11 24.7 T 10 -168.5594745 -0.129012E-08 0.159E-04 0.11 62.8 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.044 sec * total energy : -166.3920651 Eh change -0.4084808E-04 Eh gradient norm : 0.0012034 Eh/α predicted -0.2028493E-04 ( -50.34%) displ. norm : 0.4204091 α lambda -0.3466229E-04 maximum displ.: 0.2148975 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 273 .............................. ........................................................................ 1 -168.5598123 -0.168560E+03 0.481E-02 0.12 0.0 T 2 -168.5597327 0.795658E-04 0.364E-02 0.10 1.0 T 3 -168.5591613 0.571480E-03 0.655E-02 0.16 1.0 T 4 -168.5597950 -0.633781E-03 0.259E-02 0.11 1.0 T 5 -168.5598083 -0.132437E-04 0.821E-03 0.12 1.2 T 6 -168.5598159 -0.762049E-05 0.348E-03 0.12 2.9 T 7 -168.5598178 -0.186728E-05 0.886E-04 0.11 11.3 T 8 -168.5598178 -0.152772E-07 0.712E-04 0.11 14.0 T 9 -168.5598178 -0.286495E-07 0.392E-04 0.12 25.5 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.045 sec * total energy : -166.3921062 Eh change -0.4116207E-04 Eh gradient norm : 0.0013082 Eh/α predicted -0.1869515E-04 ( -54.58%) displ. norm : 0.5079711 α lambda -0.4161614E-04 maximum displ.: 0.2609362 α in ANC's #4, #1, #3, ... ........................................................................ .............................. CYCLE 274 .............................. ........................................................................ 1 -168.5595835 -0.168560E+03 0.591E-02 0.12 0.0 T 2 -168.5592787 0.304753E-03 0.560E-02 0.09 1.0 T 3 -168.5588411 0.437662E-03 0.706E-02 0.17 1.0 T 4 -168.5595770 -0.735972E-03 0.393E-02 0.11 1.0 T 5 -168.5595716 0.543797E-05 0.149E-02 0.12 1.0 T 6 -168.5595874 -0.157629E-04 0.803E-03 0.12 1.2 T 7 -168.5595983 -0.109737E-04 0.229E-03 0.12 4.4 T 8 -168.5595986 -0.313697E-06 0.665E-04 0.12 15.0 T 9 -168.5595986 0.618772E-08 0.683E-04 0.12 14.7 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.044 sec * total energy : -166.3921549 Eh change -0.4863719E-04 Eh gradient norm : 0.0014015 Eh/α predicted -0.2319518E-04 ( -52.31%) displ. norm : 0.5056292 α lambda -0.4121196E-04 maximum displ.: 0.2610690 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 275 .............................. ........................................................................ 1 -168.5596864 -0.168560E+03 0.598E-02 0.12 0.0 T 2 -168.5592367 0.449618E-03 0.629E-02 0.09 1.0 T 3 -168.5589839 0.252879E-03 0.692E-02 0.17 1.0 T 4 -168.5596924 -0.708501E-03 0.414E-02 0.11 1.0 T 5 -168.5596763 0.160760E-04 0.167E-02 0.12 1.0 T 6 -168.5596914 -0.150677E-04 0.925E-03 0.12 1.1 T 7 -168.5597053 -0.139445E-04 0.307E-03 0.12 3.3 T 8 -168.5597065 -0.114554E-05 0.699E-04 0.12 14.3 T 9 -168.5597064 0.384117E-08 0.711E-04 0.12 14.1 T 10 -168.5597065 -0.876207E-08 0.267E-04 0.12 37.5 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.044 sec * total energy : -166.3922024 Eh change -0.4753749E-04 Eh gradient norm : 0.0013793 Eh/α predicted -0.2294931E-04 ( -51.72%) displ. norm : 0.5810392 α lambda -0.3911666E-04 maximum displ.: 0.3120394 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 276 .............................. ........................................................................ 1 -168.5580542 -0.168558E+03 0.673E-02 0.13 0.0 T 2 -168.5563139 0.174027E-02 0.104E-01 0.07 1.0 T 3 -168.5574936 -0.117967E-02 0.673E-02 0.17 1.0 T 4 -168.5580160 -0.522386E-03 0.496E-02 0.13 1.0 T 5 -168.5580346 -0.185847E-04 0.235E-02 0.13 1.0 T 6 -168.5580651 -0.305607E-04 0.155E-02 0.13 1.0 T 7 -168.5580906 -0.254398E-04 0.990E-03 0.12 1.0 T 8 -168.5581066 -0.160147E-04 0.264E-03 0.12 3.8 T 9 -168.5581076 -0.103708E-05 0.910E-04 0.12 11.0 T 10 -168.5581076 -0.840811E-08 0.341E-04 0.12 29.3 T 11 -168.5581076 0.873627E-09 0.217E-04 0.12 46.0 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.044 sec * total energy : -166.3922436 Eh change -0.4119350E-04 Eh gradient norm : 0.0024869 Eh/α predicted -0.2249810E-04 ( -45.38%) displ. norm : 0.2344925 α lambda -0.4756645E-04 maximum displ.: 0.1197331 α in ANC's #1, #4, #9, ... ........................................................................ .............................. CYCLE 277 .............................. ........................................................................ 1 -168.5609802 -0.168561E+03 0.284E-02 0.12 0.0 T 2 -168.5609798 0.334195E-06 0.190E-02 0.12 1.0 T 3 -168.5609705 0.933442E-05 0.238E-02 0.11 1.0 T 4 -168.5609668 0.364963E-05 0.135E-02 0.12 1.0 T 5 -168.5609708 -0.396168E-05 0.750E-03 0.11 1.3 T 6 -168.5609811 -0.102851E-04 0.183E-03 0.12 5.5 T 7 -168.5609815 -0.387868E-06 0.557E-04 0.12 18.0 T 8 -168.5609815 -0.172562E-08 0.366E-04 0.12 27.3 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.045 sec * total energy : -166.3922740 Eh change -0.3039611E-04 Eh gradient norm : 0.0020808 Eh/α predicted -0.2509189E-04 ( -17.45%) displ. norm : 0.3523511 α lambda -0.5207869E-04 maximum displ.: 0.1985639 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 278 .............................. ........................................................................ 1 -168.5601562 -0.168560E+03 0.411E-02 0.13 0.0 T 2 -168.5592942 0.862013E-03 0.716E-02 0.08 1.0 T 3 -168.5599603 -0.666136E-03 0.407E-02 0.14 1.0 T 4 -168.5601671 -0.206806E-03 0.193E-02 0.12 1.0 T 5 -168.5601753 -0.818258E-05 0.946E-03 0.12 1.1 T 6 -168.5601805 -0.518048E-05 0.589E-03 0.12 1.7 T 7 -168.5601849 -0.444513E-05 0.315E-03 0.12 3.2 T 8 -168.5601866 -0.165021E-05 0.577E-04 0.12 17.3 T 9 -168.5601866 -0.710395E-08 0.467E-04 0.12 21.4 T 10 -168.5601866 -0.123400E-07 0.188E-04 0.12 53.1 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.045 sec * total energy : -166.3923170 Eh change -0.4298229E-04 Eh gradient norm : 0.0020711 Eh/α predicted -0.2927723E-04 ( -31.89%) displ. norm : 0.4174436 α lambda -0.6789662E-04 maximum displ.: 0.2377584 α in ANC's #4, #1, #2, ... ........................................................................ .............................. CYCLE 279 .............................. ........................................................................ 1 -168.5592348 -0.168559E+03 0.487E-02 0.13 0.0 T 2 -168.5585502 0.684597E-03 0.685E-02 0.09 1.0 T 3 -168.5588875 -0.337323E-03 0.514E-02 0.16 1.0 T 4 -168.5592537 -0.366162E-03 0.267E-02 0.12 1.0 T 5 -168.5592343 0.193831E-04 0.126E-02 0.13 1.0 T 6 -168.5592550 -0.207161E-04 0.624E-03 0.12 1.6 T 7 -168.5592605 -0.549302E-05 0.302E-03 0.12 3.3 T 8 -168.5592618 -0.133037E-05 0.426E-04 0.12 23.5 T 9 -168.5592618 -0.419959E-09 0.319E-04 0.12 31.4 T 10 -168.5592618 -0.491411E-10 0.195E-04 0.12 51.3 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.044 sec * total energy : -166.3923731 Eh change -0.5609466E-04 Eh gradient norm : 0.0028910 Eh/α predicted -0.3986565E-04 ( -28.93%) displ. norm : 0.4466464 α lambda -0.7772199E-04 maximum displ.: 0.2543186 α in ANC's #1, #4, #9, ... ........................................................................ .............................. CYCLE 280 .............................. ........................................................................ 1 -168.5586637 -0.168559E+03 0.529E-02 0.12 0.0 T 2 -168.5584337 0.229991E-03 0.529E-02 0.10 1.0 T 3 -168.5582211 0.212617E-03 0.590E-02 0.16 1.0 T 4 -168.5585903 -0.369197E-03 0.343E-02 0.11 1.0 T 5 -168.5586379 -0.476074E-04 0.149E-02 0.13 1.0 T 6 -168.5586721 -0.342243E-04 0.588E-03 0.12 1.7 T 7 -168.5586764 -0.431218E-05 0.268E-03 0.12 3.7 T 8 -168.5586775 -0.104933E-05 0.757E-04 0.12 13.2 T 9 -168.5586775 -0.264755E-07 0.486E-04 0.12 20.6 T 10 -168.5586775 -0.698577E-08 0.230E-04 0.12 43.5 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.044 sec * total energy : -166.3924333 Eh change -0.6022136E-04 Eh gradient norm : 0.0030282 Eh/α predicted -0.4661705E-04 ( -22.59%) displ. norm : 0.3676442 α lambda -0.6421946E-04 maximum displ.: 0.2099526 α in ANC's #1, #4, #9, ... ........................................................................ .............................. CYCLE 281 .............................. ........................................................................ 1 -168.5590558 -0.168559E+03 0.440E-02 0.12 0.0 T 2 -168.5590562 -0.401468E-06 0.351E-02 0.12 1.0 T 3 -168.5590549 0.129492E-05 0.371E-02 0.12 1.0 T 4 -168.5590545 0.390798E-06 0.104E-02 0.12 1.0 T 5 -168.5590467 0.786209E-05 0.874E-03 0.12 1.1 T 6 -168.5590590 -0.122908E-04 0.257E-03 0.12 3.9 T 7 -168.5590598 -0.881998E-06 0.122E-03 0.12 8.2 T 8 -168.5590599 -0.416720E-07 0.471E-04 0.12 21.2 T 9 -168.5590599 -0.153824E-08 0.313E-04 0.12 32.0 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.044 sec * total energy : -166.3924810 Eh change -0.4765746E-04 Eh gradient norm : 0.0023138 Eh/α predicted -0.3645138E-04 ( -23.51%) displ. norm : 0.3372201 α lambda -0.5023898E-04 maximum displ.: 0.1972307 α in ANC's #1, #4, #9, ... ........................................................................ .............................. CYCLE 282 .............................. ........................................................................ 1 -168.5590724 -0.168559E+03 0.403E-02 0.12 0.0 T 2 -168.5590608 0.116262E-04 0.297E-02 0.12 1.0 T 3 -168.5587968 0.263996E-03 0.511E-02 0.10 1.0 T 4 -168.5588345 -0.377033E-04 0.427E-02 0.14 1.0 T 5 -168.5590736 -0.239160E-03 0.556E-03 0.12 1.8 T 6 -168.5590753 -0.170742E-05 0.198E-03 0.12 5.1 T 7 -168.5590757 -0.351855E-06 0.956E-04 0.12 10.5 T 8 -168.5590757 -0.290132E-07 0.416E-04 0.12 24.0 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.045 sec * total energy : -166.3925199 Eh change -0.3896707E-04 Eh gradient norm : 0.0018988 Eh/α predicted -0.2797962E-04 ( -28.20%) displ. norm : 0.5195108 α lambda -0.5697749E-04 maximum displ.: 0.3080433 α in ANC's #1, #4, #9, ... ........................................................................ .............................. CYCLE 283 .............................. ........................................................................ 1 -168.5601374 -0.168560E+03 0.620E-02 0.11 0.0 T 2 -168.5600488 0.885689E-04 0.467E-02 0.13 1.0 T 3 -168.5570417 0.300718E-02 0.131E-01 0.06 1.0 T 4 -168.5597524 -0.271078E-02 0.724E-02 0.15 1.0 T 5 -168.5600989 -0.346478E-03 0.191E-02 0.13 1.0 T 6 -168.5601323 -0.334202E-04 0.101E-02 0.12 1.0 T 7 -168.5601438 -0.114973E-04 0.556E-03 0.12 1.8 T 8 -168.5601492 -0.541960E-05 0.101E-03 0.12 9.9 T 9 -168.5601493 -0.174217E-07 0.631E-04 0.12 15.8 T 10 -168.5601492 0.270039E-07 0.448E-04 0.12 22.3 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.045 sec * total energy : -166.3925724 Eh change -0.5247405E-04 Eh gradient norm : 0.0026086 Eh/α predicted -0.3190917E-04 ( -39.19%) displ. norm : 0.2982007 α lambda -0.4352563E-04 maximum displ.: 0.1787683 α in ANC's #1, #4, #9, ... ........................................................................ .............................. CYCLE 284 .............................. ........................................................................ 1 -168.5591857 -0.168559E+03 0.371E-02 0.11 0.0 T 2 -168.5591804 0.525012E-05 0.240E-02 0.12 1.0 T 3 -168.5588538 0.326625E-03 0.488E-02 0.09 1.0 T 4 -168.5590267 -0.172922E-03 0.322E-02 0.14 1.0 T 5 -168.5591856 -0.158936E-03 0.520E-03 0.12 1.9 T 6 -168.5591865 -0.852126E-06 0.223E-03 0.12 4.5 T 7 -168.5591870 -0.515124E-06 0.610E-04 0.12 16.4 T 8 -168.5591870 0.176756E-07 0.545E-04 0.12 18.4 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.045 sec * total energy : -166.3926019 Eh change -0.2949340E-04 Eh gradient norm : 0.0026895 Eh/α predicted -0.2370128E-04 ( -19.64%) displ. norm : 0.2393884 α lambda -0.5014570E-04 maximum displ.: 0.1431039 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 285 .............................. ........................................................................ 1 -168.5606398 -0.168561E+03 0.310E-02 0.11 0.0 T 2 -168.5606022 0.375441E-04 0.279E-02 0.12 1.0 T 3 -168.5603782 0.224015E-03 0.399E-02 0.10 1.0 T 4 -168.5604771 -0.989100E-04 0.342E-02 0.14 1.0 T 5 -168.5606389 -0.161792E-03 0.507E-03 0.12 2.0 T 6 -168.5606422 -0.330815E-05 0.257E-03 0.12 3.9 T 7 -168.5606429 -0.672115E-06 0.107E-03 0.12 9.4 T 8 -168.5606430 -0.160574E-06 0.342E-04 0.11 29.2 T 9 -168.5606430 -0.126554E-07 0.254E-04 0.12 39.3 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.045 sec * total energy : -166.3926384 Eh change -0.3650595E-04 Eh gradient norm : 0.0022542 Eh/α predicted -0.2651397E-04 ( -27.37%) displ. norm : 0.3957633 α lambda -0.5443297E-04 maximum displ.: 0.2411881 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 286 .............................. ........................................................................ 1 -168.5594912 -0.168559E+03 0.493E-02 0.12 0.0 T 2 -168.5585953 0.895877E-03 0.736E-02 0.08 1.0 T 3 -168.5591235 -0.528263E-03 0.520E-02 0.15 1.0 T 4 -168.5594868 -0.363216E-03 0.375E-02 0.13 1.0 T 5 -168.5594950 -0.828770E-05 0.134E-02 0.12 1.0 T 6 -168.5595095 -0.144799E-04 0.822E-03 0.12 1.2 T 7 -168.5595184 -0.890224E-05 0.447E-03 0.12 2.2 T 8 -168.5595219 -0.347900E-05 0.738E-04 0.12 13.5 T 9 -168.5595219 -0.460233E-08 0.639E-04 0.12 15.6 T 10 -168.5595219 -0.221847E-07 0.235E-04 0.12 42.5 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.044 sec * total energy : -166.3926713 Eh change -0.3291303E-04 Eh gradient norm : 0.0027477 Eh/α predicted -0.3148312E-04 ( -4.34%) displ. norm : 0.2142193 α lambda -0.4126869E-04 maximum displ.: 0.1337947 α in ANC's #1, #4, #6, ... ........................................................................ .............................. CYCLE 287 .............................. ........................................................................ 1 -168.5612107 -0.168561E+03 0.301E-02 0.11 0.0 T 2 -168.5610463 0.164392E-03 0.375E-02 0.14 1.0 T 3 -168.5610789 -0.325595E-04 0.299E-02 0.10 1.0 T 4 -168.5611843 -0.105434E-03 0.209E-02 0.12 1.0 T 5 -168.5612217 -0.373463E-04 0.457E-03 0.12 2.2 T 6 -168.5612216 0.945708E-07 0.307E-03 0.12 3.3 T 7 -168.5612230 -0.142836E-05 0.845E-04 0.12 11.8 T 8 -168.5612231 -0.827260E-07 0.355E-04 0.12 28.2 T 9 -168.5612231 0.462617E-08 0.245E-04 0.12 40.9 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.045 sec * total energy : -166.3926985 Eh change -0.2717707E-04 Eh gradient norm : 0.0021140 Eh/α predicted -0.2158350E-04 ( -20.58%) displ. norm : 0.3715783 α lambda -0.4876311E-04 maximum displ.: 0.2353733 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 288 .............................. ........................................................................ 1 -168.5607419 -0.168561E+03 0.483E-02 0.12 0.0 T 2 -168.5606159 0.126013E-03 0.387E-02 0.10 1.0 T 3 -168.5600808 0.535134E-03 0.635E-02 0.17 1.0 T 4 -168.5607365 -0.655703E-03 0.251E-02 0.12 1.0 T 5 -168.5607358 0.729090E-06 0.111E-02 0.12 1.0 T 6 -168.5607443 -0.856792E-05 0.545E-03 0.12 1.8 T 7 -168.5607493 -0.498926E-05 0.182E-03 0.12 5.5 T 8 -168.5607498 -0.433054E-06 0.574E-04 0.12 17.4 T 9 -168.5607497 0.450051E-07 0.664E-04 0.12 15.1 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.043 sec * total energy : -166.3927371 Eh change -0.3862508E-04 Eh gradient norm : 0.0020152 Eh/α predicted -0.2775255E-04 ( -28.15%) displ. norm : 0.5207531 α lambda -0.5901765E-04 maximum displ.: 0.3288855 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 289 .............................. ........................................................................ 1 -168.5588309 -0.168559E+03 0.678E-02 0.12 0.0 T 2 -168.5587625 0.684010E-04 0.468E-02 0.11 1.0 T 3 -168.5580977 0.664794E-03 0.749E-02 0.17 1.0 T 4 -168.5585804 -0.482689E-03 0.415E-02 0.10 1.0 T 5 -168.5588091 -0.228677E-03 0.142E-02 0.13 1.0 T 6 -168.5588310 -0.219621E-04 0.674E-03 0.12 1.5 T 7 -168.5588378 -0.682141E-05 0.281E-03 0.12 3.6 T 8 -168.5588389 -0.111200E-05 0.837E-04 0.12 11.9 T 9 -168.5588387 0.244137E-06 0.124E-03 0.12 8.1 T 10 -168.5588390 -0.258418E-06 0.186E-04 0.12 53.8 T 11 -168.5588390 -0.100707E-08 0.109E-04 0.12 91.6 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.044 sec * total energy : -166.3927759 Eh change -0.3879706E-04 Eh gradient norm : 0.0025172 Eh/α predicted -0.3751556E-04 ( -3.30%) displ. norm : 0.2505138 α lambda -0.3499148E-04 maximum displ.: 0.1563366 α in ANC's #1, #4, #6, ... ........................................................................ .............................. CYCLE 290 .............................. ........................................................................ 1 -168.5598145 -0.168560E+03 0.358E-02 0.12 0.0 T 2 -168.5598013 0.131313E-04 0.262E-02 0.12 1.0 T 3 -168.5595669 0.234445E-03 0.409E-02 0.10 1.0 T 4 -168.5595922 -0.252864E-04 0.383E-02 0.14 1.0 T 5 -168.5598143 -0.222107E-03 0.497E-03 0.12 2.0 T 6 -168.5598169 -0.260132E-05 0.229E-03 0.12 4.4 T 7 -168.5598174 -0.511692E-06 0.935E-04 0.12 10.7 T 8 -168.5598175 -0.629522E-07 0.580E-04 0.12 17.2 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.044 sec * total energy : -166.3927965 Eh change -0.2057762E-04 Eh gradient norm : 0.0025526 Eh/α predicted -0.1859707E-04 ( -9.62%) displ. norm : 0.2825051 α lambda -0.3259778E-04 maximum displ.: 0.1798945 α in ANC's #1, #4, #6, ... ........................................................................ .............................. CYCLE 291 .............................. ........................................................................ 1 -168.5598790 -0.168560E+03 0.380E-02 0.11 0.0 T 2 -168.5598370 0.420061E-04 0.279E-02 0.13 1.0 T 3 -168.5584983 0.133870E-02 0.834E-02 0.08 1.0 T 4 -168.5598230 -0.132470E-02 0.264E-02 0.13 1.0 T 5 -168.5598759 -0.529598E-04 0.664E-03 0.12 1.5 T 6 -168.5598802 -0.428663E-05 0.391E-03 0.12 2.6 T 7 -168.5598823 -0.210501E-05 0.191E-03 0.12 5.2 T 8 -168.5598829 -0.571671E-06 0.535E-04 0.12 18.7 T 9 -168.5598829 -0.305496E-07 0.349E-04 0.12 28.7 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.045 sec * total energy : -166.3928190 Eh change -0.2247964E-04 Eh gradient norm : 0.0019560 Eh/α predicted -0.1760290E-04 ( -21.69%) displ. norm : 0.6755086 α lambda -0.4267279E-04 maximum displ.: 0.4306545 α in ANC's #1, #4, #6, ... ........................................................................ .............................. CYCLE 292 .............................. ........................................................................ 1 -168.5574363 -0.168557E+03 0.878E-02 0.12 0.0 T 2 -168.5574192 0.170753E-04 0.533E-02 0.11 1.0 T 3 -168.5566330 0.786240E-03 0.869E-02 0.18 1.0 T 4 -168.5573969 -0.763851E-03 0.189E-02 0.11 1.0 T 5 -168.5574314 -0.345373E-04 0.777E-03 0.12 1.3 T 6 -168.5574419 -0.104700E-04 0.325E-03 0.12 3.1 T 7 -168.5574416 0.292809E-06 0.171E-03 0.12 5.9 T 8 -168.5574415 0.998875E-07 0.160E-03 0.12 6.2 T 9 -168.5574419 -0.378484E-06 0.771E-04 0.12 13.0 T 10 -168.5574419 -0.843630E-07 0.183E-04 0.12 54.7 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.043 sec * total energy : -166.3928516 Eh change -0.3265409E-04 Eh gradient norm : 0.0033153 Eh/α predicted -0.2566577E-04 ( -21.40%) displ. norm : 0.1086002 α lambda -0.4443038E-04 maximum displ.: 0.0500051 α in ANC's #6, #1, #8, ... ........................................................................ .............................. CYCLE 293 .............................. ........................................................................ 1 -168.5609661 -0.168561E+03 0.214E-02 0.11 0.0 T 2 -168.5606892 0.276931E-03 0.436E-02 0.15 1.0 T 3 -168.5609734 -0.284238E-03 0.130E-02 0.11 1.0 T 4 -168.5609630 0.104845E-04 0.169E-02 0.12 1.0 T 5 -168.5609881 -0.251526E-04 0.342E-03 0.12 2.9 T 6 -168.5609884 -0.276582E-06 0.208E-03 0.12 4.8 T 7 -168.5609885 -0.144841E-06 0.397E-04 0.12 25.2 T 8 -168.5609885 -0.538583E-08 0.277E-04 0.12 36.1 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.045 sec * total energy : -166.3928738 Eh change -0.2213875E-04 Eh gradient norm : 0.0027867 Eh/α predicted -0.2248148E-04 ( 1.55%) displ. norm : 0.2352840 α lambda -0.2796358E-04 maximum displ.: 0.1502142 α in ANC's #1, #4, #6, ... ........................................................................ .............................. CYCLE 294 .............................. ........................................................................ 1 -168.5603699 -0.168560E+03 0.323E-02 0.12 0.0 T 2 -168.5601340 0.235840E-03 0.387E-02 0.10 1.0 T 3 -168.5601146 0.194622E-04 0.400E-02 0.15 1.0 T 4 -168.5603676 -0.253060E-03 0.198E-02 0.12 1.0 T 5 -168.5603743 -0.668631E-05 0.714E-03 0.12 1.4 T 6 -168.5603780 -0.362734E-05 0.368E-03 0.12 2.7 T 7 -168.5603801 -0.216717E-05 0.146E-03 0.12 6.8 T 8 -168.5603805 -0.344728E-06 0.325E-04 0.12 30.7 T 9 -168.5603805 -0.883998E-08 0.203E-04 0.12 49.1 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.044 sec * total energy : -166.3928949 Eh change -0.2116886E-04 Eh gradient norm : 0.0026675 Eh/α predicted -0.1475741E-04 ( -30.29%) displ. norm : 0.3826698 α lambda -0.5198545E-04 maximum displ.: 0.2417091 α in ANC's #1, #4, #6, ... ........................................................................ .............................. CYCLE 295 .............................. ........................................................................ 1 -168.5601979 -0.168560E+03 0.517E-02 0.12 0.0 T 2 -168.5598934 0.304470E-03 0.486E-02 0.10 1.0 T 3 -168.5594967 0.396736E-03 0.647E-02 0.17 1.0 T 4 -168.5601737 -0.677059E-03 0.334E-02 0.13 1.0 T 5 -168.5601799 -0.623397E-05 0.152E-02 0.13 1.0 T 6 -168.5602016 -0.216894E-04 0.765E-03 0.12 1.3 T 7 -168.5602123 -0.106183E-04 0.186E-03 0.12 5.4 T 8 -168.5602127 -0.434172E-06 0.600E-04 0.12 16.7 T 9 -168.5602127 -0.831849E-08 0.535E-04 0.12 18.7 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.045 sec * total energy : -166.3929196 Eh change -0.2461499E-04 Eh gradient norm : 0.0029603 Eh/α predicted -0.2980435E-04 ( 21.08%) displ. norm : 0.1972967 α lambda -0.2797979E-04 maximum displ.: 0.1239497 α in ANC's #1, #4, #6, ... ........................................................................ .............................. CYCLE 296 .............................. ........................................................................ 1 -168.5598172 -0.168560E+03 0.284E-02 0.12 0.0 T 2 -168.5596963 0.120865E-03 0.291E-02 0.10 1.0 T 3 -168.5595714 0.124882E-03 0.379E-02 0.15 1.0 T 4 -168.5598122 -0.240828E-03 0.183E-02 0.12 1.0 T 5 -168.5598184 -0.617837E-05 0.602E-03 0.12 1.7 T 6 -168.5598225 -0.405414E-05 0.266E-03 0.12 3.8 T 7 -168.5598236 -0.113241E-05 0.101E-03 0.12 9.9 T 8 -168.5598237 -0.142162E-06 0.325E-04 0.12 30.7 T 9 -168.5598237 0.331005E-08 0.249E-04 0.12 40.1 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.044 sec * total energy : -166.3929346 Eh change -0.1501426E-04 Eh gradient norm : 0.0023388 Eh/α predicted -0.1453936E-04 ( -3.16%) displ. norm : 0.0742925 α lambda -0.2038099E-04 maximum displ.: 0.0273375 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 297 .............................. ........................................................................ 1 -168.5610941 -0.168561E+03 0.120E-02 0.12 0.0 T 2 -168.5610859 0.821287E-05 0.122E-02 0.12 1.0 T 3 -168.5610714 0.144385E-04 0.129E-02 0.11 1.0 T 4 -168.5610687 0.269792E-05 0.134E-02 0.13 1.0 T 5 -168.5610947 -0.259493E-04 0.244E-03 0.12 4.1 T 6 -168.5610949 -0.189623E-06 0.879E-04 0.12 11.4 T 7 -168.5610950 -0.934311E-07 0.252E-04 0.12 39.7 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.045 sec * total energy : -166.3929491 Eh change -0.1452422E-04 Eh gradient norm : 0.0019003 Eh/α predicted -0.1024827E-04 ( -29.44%) displ. norm : 0.3384971 α lambda -0.2866711E-04 maximum displ.: 0.1886333 α in ANC's #1, #4, #5, ... ........................................................................ .............................. CYCLE 298 .............................. ........................................................................ 1 -168.5615817 -0.168562E+03 0.473E-02 0.12 0.0 T 2 -168.5615720 0.968237E-05 0.338E-02 0.12 1.0 T 3 -168.5614249 0.147150E-03 0.524E-02 0.10 1.0 T 4 -168.5613823 0.425860E-04 0.355E-02 0.14 1.0 T 5 -168.5615784 -0.196088E-03 0.737E-03 0.11 1.4 T 6 -168.5615845 -0.614292E-05 0.292E-03 0.12 3.4 T 7 -168.5615858 -0.127115E-05 0.693E-04 0.12 14.4 T 8 -168.5615858 -0.912280E-09 0.623E-04 0.12 16.1 T 9 -168.5615858 0.110134E-07 0.401E-04 0.12 24.9 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.044 sec * total energy : -166.3929727 Eh change -0.2360173E-04 Eh gradient norm : 0.0019424 Eh/α predicted -0.1506835E-04 ( -36.16%) displ. norm : 0.2330689 α lambda -0.1910149E-04 maximum displ.: 0.1257446 α in ANC's #1, #4, #3, ... * RMSD in coord.: 1.1430998 α energy gain -0.1267108E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0060401211605305E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010108 0.010193 0.010313 0.010331 0.010492 0.010589 0.010758 0.010956 0.011068 0.011296 0.011321 Highest eigenvalues 2.251057 2.251414 2.316311 2.346672 2.365415 2.376032 ........................................................................ .............................. CYCLE 299 .............................. ........................................................................ 1 -168.5603872 -0.168560E+03 0.345E-02 0.12 0.0 T 2 -168.5601906 0.196550E-03 0.379E-02 0.10 1.0 T 3 -168.5600933 0.972940E-04 0.420E-02 0.15 1.0 T 4 -168.5603894 -0.296035E-03 0.264E-02 0.12 1.0 T 5 -168.5603899 -0.552092E-06 0.698E-03 0.12 1.4 T 6 -168.5603940 -0.408973E-05 0.379E-03 0.12 2.6 T 7 -168.5603962 -0.221615E-05 0.159E-03 0.12 6.3 T 8 -168.5603966 -0.412238E-06 0.407E-04 0.12 24.6 T 9 -168.5603967 -0.138293E-07 0.284E-04 0.12 35.2 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.044 sec * total energy : -166.3929874 Eh change -0.1466534E-04 Eh gradient norm : 0.0029995 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0238846 α lambda -0.1803445E-04 maximum displ.: 0.0103967 α in ANC's #3, #29, #32, ... ........................................................................ .............................. CYCLE 300 .............................. ........................................................................ 1 -168.5610375 -0.168561E+03 0.673E-03 0.12 0.0 T 2 -168.5610365 0.985044E-06 0.865E-03 0.12 1.2 T 3 -168.5610368 -0.293495E-06 0.403E-03 0.12 2.5 T 4 -168.5610285 0.834034E-05 0.721E-03 0.12 1.4 T 5 -168.5610375 -0.900701E-05 0.216E-03 0.12 4.6 T 6 -168.5610379 -0.439163E-06 0.594E-04 0.12 16.8 T 7 -168.5610379 -0.102567E-07 0.171E-04 0.12 58.5 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.045 sec * total energy : -166.3930022 Eh change -0.1488250E-04 Eh gradient norm : 0.0010817 Eh/α predicted -0.1036788E-04 ( -30.34%) displ. norm : 0.0655712 α lambda -0.1554423E-04 maximum displ.: 0.0331327 α in ANC's #3, #4, #29, ... ........................................................................ .............................. CYCLE 301 .............................. ........................................................................ 1 -168.5617060 -0.168562E+03 0.135E-02 0.12 0.0 T 2 -168.5617052 0.776503E-06 0.139E-02 0.12 1.0 T 3 -168.5617067 -0.148102E-05 0.864E-03 0.12 1.2 T 4 -168.5617063 0.374522E-06 0.592E-03 0.12 1.7 T 5 -168.5617038 0.256919E-05 0.420E-03 0.12 2.4 T 6 -168.5617067 -0.296740E-05 0.184E-03 0.12 5.4 T 7 -168.5617071 -0.394654E-06 0.392E-04 0.12 25.5 T 8 -168.5617071 -0.218986E-08 0.236E-04 0.12 42.4 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.044 sec * total energy : -166.3930110 Eh change -0.8742928E-05 Eh gradient norm : 0.0021073 Eh/α predicted -0.7787408E-05 ( -10.93%) displ. norm : 0.0355652 α lambda -0.1195146E-04 maximum displ.: 0.0180518 α in ANC's #3, #4, #10, ... ........................................................................ .............................. CYCLE 302 .............................. ........................................................................ 1 -168.5615700 -0.168562E+03 0.866E-03 0.12 0.0 T 2 -168.5615686 0.139886E-05 0.976E-03 0.12 1.0 T 3 -168.5615673 0.127581E-05 0.605E-03 0.12 1.7 T 4 -168.5615526 0.147666E-04 0.967E-03 0.11 1.0 T 5 -168.5615698 -0.172499E-04 0.236E-03 0.12 4.2 T 6 -168.5615704 -0.619305E-06 0.975E-04 0.12 10.3 T 7 -168.5615704 -0.116881E-07 0.179E-04 0.12 56.0 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.044 sec * total energy : -166.3930175 Eh change -0.6481042E-05 Eh gradient norm : 0.0019772 Eh/α predicted -0.5983792E-05 ( -7.67%) displ. norm : 0.0491260 α lambda -0.9811855E-05 maximum displ.: 0.0282700 α in ANC's #3, #4, #10, ... ........................................................................ .............................. CYCLE 303 .............................. ........................................................................ 1 -168.5609959 -0.168561E+03 0.777E-03 0.12 0.0 T 2 -168.5609954 0.489919E-06 0.631E-03 0.12 1.6 T 3 -168.5609922 0.322271E-05 0.667E-03 0.12 1.5 T 4 -168.5609788 0.133919E-04 0.951E-03 0.11 1.1 T 5 -168.5609960 -0.171835E-04 0.186E-03 0.12 5.4 T 6 -168.5609961 -0.135078E-06 0.528E-04 0.12 18.9 T 7 -168.5609961 -0.153059E-08 0.150E-04 0.12 66.9 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.044 sec * total energy : -166.3930279 Eh change -0.1040255E-04 Eh gradient norm : 0.0006479 Eh/α predicted -0.4913802E-05 ( -52.76%) displ. norm : 0.0796416 α lambda -0.7659941E-05 maximum displ.: 0.0458066 α in ANC's #3, #4, #10, ... ........................................................................ .............................. CYCLE 304 .............................. ........................................................................ 1 -168.5608107 -0.168561E+03 0.114E-02 0.12 0.0 T 2 -168.5608101 0.646775E-06 0.920E-03 0.12 1.1 T 3 -168.5608059 0.421372E-05 0.984E-03 0.11 1.0 T 4 -168.5607887 0.171610E-04 0.113E-02 0.13 1.0 T 5 -168.5608101 -0.214273E-04 0.244E-03 0.12 4.1 T 6 -168.5608110 -0.823081E-06 0.588E-04 0.12 17.0 T 7 -168.5608110 -0.226007E-07 0.171E-04 0.12 58.5 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.044 sec * total energy : -166.3930368 Eh change -0.8896322E-05 Eh gradient norm : 0.0007539 Eh/α predicted -0.3844905E-05 ( -56.78%) displ. norm : 0.1022037 α lambda -0.7372601E-05 maximum displ.: 0.0586173 α in ANC's #3, #4, #10, ... ........................................................................ .............................. CYCLE 305 .............................. ........................................................................ 1 -168.5608219 -0.168561E+03 0.139E-02 0.12 0.0 T 2 -168.5608200 0.190499E-05 0.112E-02 0.12 1.0 T 3 -168.5608051 0.148602E-04 0.130E-02 0.11 1.0 T 4 -168.5607746 0.304905E-04 0.162E-02 0.13 1.0 T 5 -168.5608222 -0.475515E-04 0.147E-03 0.12 6.8 T 6 -168.5608222 0.257884E-07 0.769E-04 0.12 13.0 T 7 -168.5608222 -0.686155E-07 0.202E-04 0.12 49.5 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.045 sec * total energy : -166.3930459 Eh change -0.9088461E-05 Eh gradient norm : 0.0008734 Eh/α predicted -0.3707038E-05 ( -59.21%) displ. norm : 0.1294035 α lambda -0.8691426E-05 maximum displ.: 0.0742905 α in ANC's #3, #4, #10, ... ........................................................................ .............................. CYCLE 306 .............................. ........................................................................ 1 -168.5609937 -0.168561E+03 0.168E-02 0.12 0.0 T 2 -168.5609898 0.395232E-05 0.134E-02 0.12 1.0 T 3 -168.5609549 0.348674E-04 0.174E-02 0.11 1.0 T 4 -168.5609269 0.280450E-04 0.195E-02 0.13 1.0 T 5 -168.5609941 -0.672829E-04 0.140E-03 0.12 7.1 T 6 -168.5609941 0.261818E-07 0.102E-03 0.12 9.8 T 7 -168.5609942 -0.128769E-06 0.242E-04 0.12 41.3 T 8 -168.5609942 0.239459E-08 0.206E-04 0.12 48.5 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.044 sec * total energy : -166.3930567 Eh change -0.1085151E-04 Eh gradient norm : 0.0007716 Eh/α predicted -0.4381993E-05 ( -59.62%) displ. norm : 0.1701727 α lambda -0.1073580E-04 maximum displ.: 0.0979132 α in ANC's #3, #4, #8, ... ........................................................................ .............................. CYCLE 307 .............................. ........................................................................ 1 -168.5611739 -0.168561E+03 0.208E-02 0.12 0.0 T 2 -168.5611679 0.600847E-05 0.159E-02 0.12 1.0 T 3 -168.5610912 0.767104E-04 0.237E-02 0.11 1.0 T 4 -168.5610784 0.127685E-04 0.236E-02 0.13 1.0 T 5 -168.5611737 -0.953128E-04 0.282E-03 0.12 3.5 T 6 -168.5611745 -0.819966E-06 0.118E-03 0.12 8.4 T 7 -168.5611747 -0.159730E-06 0.482E-04 0.12 20.7 T 8 -168.5611747 0.945380E-08 0.372E-04 0.12 26.9 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.044 sec * total energy : -166.3930698 Eh change -0.1308931E-04 Eh gradient norm : 0.0006614 Eh/α predicted -0.5443669E-05 ( -58.41%) displ. norm : 0.2047647 α lambda -0.1156275E-04 maximum displ.: 0.1181803 α in ANC's #3, #4, #8, ... ........................................................................ .............................. CYCLE 308 .............................. ........................................................................ 1 -168.5612815 -0.168561E+03 0.242E-02 0.12 0.0 T 2 -168.5612771 0.445686E-05 0.180E-02 0.12 1.0 T 3 -168.5612134 0.637098E-04 0.241E-02 0.11 1.0 T 4 -168.5611430 0.703302E-04 0.274E-02 0.14 1.0 T 5 -168.5612815 -0.138471E-03 0.346E-03 0.12 2.9 T 6 -168.5612822 -0.686910E-06 0.132E-03 0.12 7.6 T 7 -168.5612824 -0.201118E-06 0.497E-04 0.12 20.1 T 8 -168.5612824 0.969050E-08 0.405E-04 0.12 24.7 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.044 sec * total energy : -166.3930835 Eh change -0.1367340E-04 Eh gradient norm : 0.0005539 Eh/α predicted -0.5889894E-05 ( -56.92%) displ. norm : 0.1968546 α lambda -0.9671192E-05 maximum displ.: 0.1143824 α in ANC's #3, #4, #8, ... ........................................................................ .............................. CYCLE 309 .............................. ........................................................................ 1 -168.5613807 -0.168561E+03 0.229E-02 0.12 0.0 T 2 -168.5613798 0.882011E-06 0.166E-02 0.12 1.0 T 3 -168.5613705 0.930454E-05 0.181E-02 0.11 1.0 T 4 -168.5613263 0.441928E-04 0.164E-02 0.13 1.0 T 5 -168.5613810 -0.546617E-04 0.290E-03 0.12 3.5 T 6 -168.5613813 -0.286394E-06 0.792E-04 0.12 12.6 T 7 -168.5613813 -0.199328E-07 0.414E-04 0.12 24.1 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.045 sec * total energy : -166.3930945 Eh change -0.1107278E-04 Eh gradient norm : 0.0004624 Eh/α predicted -0.4921778E-05 ( -55.55%) displ. norm : 0.1576678 α lambda -0.7196113E-05 maximum displ.: 0.0919034 α in ANC's #3, #4, #2, ... ........................................................................ .............................. CYCLE 310 .............................. ........................................................................ 1 -168.5614408 -0.168561E+03 0.185E-02 0.12 0.0 T 2 -168.5614400 0.793349E-06 0.138E-02 0.12 1.0 T 3 -168.5614341 0.592337E-05 0.149E-02 0.12 1.0 T 4 -168.5613925 0.415499E-04 0.163E-02 0.11 1.0 T 5 -168.5614403 -0.477735E-04 0.262E-03 0.12 3.8 T 6 -168.5614412 -0.874535E-06 0.517E-04 0.12 19.4 T 7 -168.5614412 -0.303430E-09 0.267E-04 0.12 37.5 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.044 sec * total energy : -166.3931027 Eh change -0.8156561E-05 Eh gradient norm : 0.0004175 Eh/α predicted -0.3638444E-05 ( -55.39%) displ. norm : 0.1275975 α lambda -0.5849432E-05 maximum displ.: 0.0733437 α in ANC's #3, #4, #2, ... ........................................................................ .............................. CYCLE 311 .............................. ........................................................................ 1 -168.5614448 -0.168561E+03 0.158E-02 0.12 0.0 T 2 -168.5614447 0.825371E-07 0.112E-02 0.12 1.0 T 3 -168.5614443 0.412363E-06 0.119E-02 0.12 1.0 T 4 -168.5614449 -0.632612E-06 0.146E-03 0.12 6.9 T 5 -168.5614449 0.443719E-07 0.132E-03 0.12 7.6 T 6 -168.5614449 -0.547763E-07 0.704E-04 0.12 14.2 T 7 -168.5614450 -0.612395E-07 0.374E-04 0.12 26.8 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.044 sec * total energy : -166.3931094 Eh change -0.6750607E-05 Eh gradient norm : 0.0004214 Eh/α predicted -0.2947278E-05 ( -56.34%) displ. norm : 0.1109432 α lambda -0.5301632E-05 maximum displ.: 0.0651513 α in ANC's #4, #3, #2, ... ........................................................................ .............................. CYCLE 312 .............................. ........................................................................ 1 -168.5613800 -0.168561E+03 0.147E-02 0.12 0.0 T 2 -168.5613792 0.762885E-06 0.102E-02 0.12 1.0 T 3 -168.5613606 0.186198E-04 0.148E-02 0.11 1.0 T 4 -168.5613438 0.168163E-04 0.140E-02 0.13 1.0 T 5 -168.5613800 -0.362406E-04 0.122E-03 0.12 8.2 T 6 -168.5613802 -0.199581E-06 0.416E-04 0.12 24.0 T 7 -168.5613802 -0.144928E-07 0.290E-04 0.12 34.5 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.044 sec * total energy : -166.3931159 Eh change -0.6481284E-05 Eh gradient norm : 0.0004250 Eh/α predicted -0.2667710E-05 ( -58.84%) displ. norm : 0.1244870 α lambda -0.6214097E-05 maximum displ.: 0.0732545 α in ANC's #4, #3, #2, ... ........................................................................ .............................. CYCLE 313 .............................. ........................................................................ 1 -168.5612049 -0.168561E+03 0.178E-02 0.12 0.0 T 2 -168.5611885 0.164559E-04 0.149E-02 0.12 1.0 T 3 -168.5610215 0.167011E-03 0.316E-02 0.10 1.0 T 4 -168.5611926 -0.171133E-03 0.129E-02 0.12 1.0 T 5 -168.5612061 -0.135572E-04 0.195E-03 0.12 5.1 T 6 -168.5612061 0.905504E-07 0.105E-03 0.12 9.5 T 7 -168.5612062 -0.153738E-06 0.567E-04 0.12 17.7 T 8 -168.5612062 -0.738893E-08 0.158E-04 0.12 63.3 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.046 sec * total energy : -166.3931236 Eh change -0.7660955E-05 Eh gradient norm : 0.0003964 Eh/α predicted -0.3131847E-05 ( -59.12%) displ. norm : 0.1505219 α lambda -0.7550161E-05 maximum displ.: 0.0877711 α in ANC's #4, #3, #7, ... ........................................................................ .............................. CYCLE 314 .............................. ........................................................................ 1 -168.5610611 -0.168561E+03 0.225E-02 0.12 0.0 T 2 -168.5610217 0.394379E-04 0.205E-02 0.13 1.0 T 3 -168.5607913 0.230362E-03 0.383E-02 0.10 1.0 T 4 -168.5610430 -0.251740E-03 0.161E-02 0.12 1.0 T 5 -168.5610632 -0.201563E-04 0.284E-03 0.12 3.5 T 6 -168.5610635 -0.294985E-06 0.163E-03 0.12 6.1 T 7 -168.5610639 -0.456473E-06 0.703E-04 0.12 14.2 T 8 -168.5610640 -0.136382E-07 0.222E-04 0.12 44.9 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.044 sec * total energy : -166.3931327 Eh change -0.9125920E-05 Eh gradient norm : 0.0004082 Eh/α predicted -0.3817837E-05 ( -58.16%) displ. norm : 0.1685375 α lambda -0.8136380E-05 maximum displ.: 0.0978135 α in ANC's #4, #3, #7, ... ........................................................................ .............................. CYCLE 315 .............................. ........................................................................ 1 -168.5609564 -0.168561E+03 0.257E-02 0.11 0.0 T 2 -168.5608957 0.607118E-04 0.242E-02 0.13 1.0 T 3 -168.5606024 0.293293E-03 0.435E-02 0.09 1.0 T 4 -168.5609346 -0.332130E-03 0.169E-02 0.13 1.0 T 5 -168.5609580 -0.234741E-04 0.405E-03 0.12 2.5 T 6 -168.5609600 -0.200046E-05 0.194E-03 0.12 5.2 T 7 -168.5609607 -0.685605E-06 0.663E-04 0.12 15.1 T 8 -168.5609607 -0.482544E-08 0.326E-04 0.12 30.7 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.045 sec * total energy : -166.3931425 Eh change -0.9742656E-05 Eh gradient norm : 0.0004630 Eh/α predicted -0.4122196E-05 ( -57.69%) displ. norm : 0.1791741 α lambda -0.8225287E-05 maximum displ.: 0.1045406 α in ANC's #4, #3, #2, ... ........................................................................ .............................. CYCLE 316 .............................. ........................................................................ 1 -168.5609603 -0.168561E+03 0.271E-02 0.11 0.0 T 2 -168.5608790 0.813454E-04 0.266E-02 0.13 1.0 T 3 -168.5605773 0.301678E-03 0.449E-02 0.09 1.0 T 4 -168.5609404 -0.363062E-03 0.145E-02 0.12 1.0 T 5 -168.5609618 -0.214738E-04 0.467E-03 0.12 2.1 T 6 -168.5609649 -0.311385E-05 0.231E-03 0.12 4.3 T 7 -168.5609659 -0.974822E-06 0.551E-04 0.12 18.2 T 8 -168.5609659 0.801211E-08 0.289E-04 0.12 34.6 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.044 sec * total energy : -166.3931522 Eh change -0.9700660E-05 Eh gradient norm : 0.0004778 Eh/α predicted -0.4172881E-05 ( -56.98%) displ. norm : 0.1800270 α lambda -0.7943651E-05 maximum displ.: 0.1060486 α in ANC's #4, #2, #3, ... ........................................................................ .............................. CYCLE 317 .............................. ........................................................................ 1 -168.5611103 -0.168561E+03 0.267E-02 0.11 0.0 T 2 -168.5610295 0.808113E-04 0.259E-02 0.13 1.0 T 3 -168.5607014 0.328092E-03 0.457E-02 0.09 1.0 T 4 -168.5610951 -0.393726E-03 0.117E-02 0.12 1.0 T 5 -168.5611109 -0.158221E-04 0.572E-03 0.12 1.7 T 6 -168.5611141 -0.312258E-05 0.321E-03 0.12 3.1 T 7 -168.5611157 -0.161631E-05 0.966E-04 0.12 10.3 T 8 -168.5611158 -0.111570E-06 0.498E-04 0.12 20.1 T 9 -168.5611158 -0.325877E-07 0.193E-04 0.12 51.9 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.044 sec * total energy : -166.3931616 Eh change -0.9459930E-05 Eh gradient norm : 0.0004342 Eh/α predicted -0.4030542E-05 ( -57.39%) displ. norm : 0.1760624 α lambda -0.7603414E-05 maximum displ.: 0.1056893 α in ANC's #4, #2, #3, ... ........................................................................ .............................. CYCLE 318 .............................. ........................................................................ 1 -168.5612460 -0.168561E+03 0.254E-02 0.11 0.0 T 2 -168.5611905 0.554428E-04 0.226E-02 0.13 1.0 T 3 -168.5607655 0.425084E-03 0.486E-02 0.09 1.0 T 4 -168.5612297 -0.464283E-03 0.168E-02 0.12 1.0 T 5 -168.5612439 -0.141767E-04 0.608E-03 0.12 1.6 T 6 -168.5612483 -0.437465E-05 0.295E-03 0.12 3.4 T 7 -168.5612497 -0.144764E-05 0.999E-04 0.12 10.0 T 8 -168.5612499 -0.137549E-06 0.411E-04 0.12 24.3 T 9 -168.5612499 -0.651147E-08 0.237E-04 0.12 42.1 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.044 sec * total energy : -166.3931707 Eh change -0.9039328E-05 Eh gradient norm : 0.0004095 Eh/α predicted -0.3855257E-05 ( -57.35%) displ. norm : 0.1599963 α lambda -0.6994817E-05 maximum displ.: 0.0971784 α in ANC's #4, #2, #3, ... ........................................................................ .............................. CYCLE 319 .............................. ........................................................................ 1 -168.5614173 -0.168561E+03 0.225E-02 0.11 0.0 T 2 -168.5613759 0.414020E-04 0.202E-02 0.13 1.0 T 3 -168.5610949 0.281004E-03 0.400E-02 0.09 1.0 T 4 -168.5613950 -0.300074E-03 0.211E-02 0.12 1.0 T 5 -168.5614167 -0.217474E-04 0.514E-03 0.12 1.9 T 6 -168.5614195 -0.279042E-05 0.224E-03 0.12 4.5 T 7 -168.5614203 -0.773580E-06 0.848E-04 0.12 11.8 T 8 -168.5614204 -0.898102E-07 0.286E-04 0.12 35.0 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.045 sec * total energy : -166.3931789 Eh change -0.8225692E-05 Eh gradient norm : 0.0003376 Eh/α predicted -0.3538412E-05 ( -56.98%) displ. norm : 0.1457957 α lambda -0.6201813E-05 maximum displ.: 0.0897348 α in ANC's #4, #2, #3, ... ........................................................................ .............................. CYCLE 320 .............................. ........................................................................ 1 -168.5614039 -0.168561E+03 0.209E-02 0.11 0.0 T 2 -168.5613853 0.186070E-04 0.174E-02 0.12 1.0 T 3 -168.5611895 0.195815E-03 0.337E-02 0.10 1.0 T 4 -168.5613507 -0.161163E-03 0.248E-02 0.13 1.0 T 5 -168.5614040 -0.533190E-04 0.404E-03 0.12 2.5 T 6 -168.5614053 -0.125620E-05 0.156E-03 0.12 6.4 T 7 -168.5614056 -0.319309E-06 0.657E-04 0.12 15.2 T 8 -168.5614056 -0.342510E-07 0.205E-04 0.12 48.8 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.045 sec * total energy : -166.3931861 Eh change -0.7176758E-05 Eh gradient norm : 0.0004261 Eh/α predicted -0.3131211E-05 ( -56.37%) displ. norm : 0.1243790 α lambda -0.5127054E-05 maximum displ.: 0.0768827 α in ANC's #4, #2, #3, ... ........................................................................ .............................. CYCLE 321 .............................. ........................................................................ 1 -168.5613572 -0.168561E+03 0.174E-02 0.11 0.0 T 2 -168.5613514 0.581726E-05 0.132E-02 0.12 1.0 T 3 -168.5612441 0.107365E-03 0.257E-02 0.10 1.0 T 4 -168.5613063 -0.622229E-04 0.205E-02 0.13 1.0 T 5 -168.5613575 -0.512454E-04 0.233E-03 0.12 4.3 T 6 -168.5613579 -0.353003E-06 0.947E-04 0.12 10.6 T 7 -168.5613580 -0.775148E-07 0.472E-04 0.12 21.2 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.045 sec * total energy : -166.3931919 Eh change -0.5879309E-05 Eh gradient norm : 0.0003641 Eh/α predicted -0.2582827E-05 ( -56.07%) displ. norm : 0.1038744 α lambda -0.3947784E-05 maximum displ.: 0.0650098 α in ANC's #4, #2, #3, ... ........................................................................ .............................. CYCLE 322 .............................. ........................................................................ 1 -168.5612580 -0.168561E+03 0.146E-02 0.11 0.0 T 2 -168.5612557 0.230553E-05 0.991E-03 0.12 1.0 T 3 -168.5611667 0.889826E-04 0.225E-02 0.10 1.0 T 4 -168.5612330 -0.662712E-04 0.140E-02 0.12 1.0 T 5 -168.5612581 -0.251905E-04 0.114E-03 0.12 8.7 T 6 -168.5612583 -0.122656E-06 0.550E-04 0.12 18.2 T 7 -168.5612583 -0.143312E-07 0.324E-04 0.12 30.9 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.045 sec * total energy : -166.3931966 Eh change -0.4671889E-05 Eh gradient norm : 0.0003189 Eh/α predicted -0.1984733E-05 ( -57.52%) displ. norm : 0.0917868 α lambda -0.3372491E-05 maximum displ.: 0.0572858 α in ANC's #4, #2, #3, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 322 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.1107007 Eh -69.4657 kcal/mol total RMSD : 4.7695695 a0 2.5239 Å total power (kW/mol): -0.9026232 (step) -5.8036 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 50.080 sec optimizer setup ... 0 min, 0.001 sec ( 0.002%) model hessian ... 0 min, 0.894 sec ( 1.785%) ANC generation ... 0 min, 0.083 sec ( 0.166%) coordinate transformation ... 0 min, 0.025 sec ( 0.049%) single point calculation ... 0 min, 48.551 sec ( 96.946%) optimization log ... 0 min, 0.113 sec ( 0.226%) hessian update ... 0 min, 0.019 sec ( 0.038%) rational function ... 0 min, 0.088 sec ( 0.175%) ================ final structure: ================ 100 xtb: 6.5.1 (b24c23e) N -2.46835363855571 3.46343762245250 7.11979737250748 Mo -2.83143009930055 1.79990231628771 6.22384381383355 N -3.09391232795408 0.33634409735190 7.43087410455057 C -2.05505347111676 -0.13739760290719 8.33163842228098 C -0.94134858111280 0.90496034520243 8.35163081345862 N -0.83346884857901 1.48066804870670 7.00105698504507 C -0.15847788931270 2.78488952970746 7.05069499953539 C -1.14185947309789 3.80357314666607 7.61602042092168 C -0.09370272001955 0.56376818192148 6.12012342713306 C -0.48251677669121 0.88458549399857 4.68251440990013 N -1.92099531148979 1.11718784146630 4.66883230248647 H -0.84196457005596 4.81403795672616 7.30552844326637 H -1.14123976793719 3.79813312160703 8.71901516940640 H 0.10277544476799 3.07608097136077 6.02694079372881 H 0.75952833771976 2.73456347506463 7.65087947386026 H -0.21914988148866 0.04205490667106 4.02964691978639 H 0.06391660727925 1.76288988660325 4.30757131210228 H -0.40480554744060 -0.46180498683966 6.34060377686286 H 0.98871070915294 0.64746296697180 6.27627775593868 H -2.44548258281036 -0.27353985318987 9.34759566685013 H -1.68536530215358 -1.11756093803673 7.98936281936342 H -1.21799812942597 1.69908877499720 9.05107700732050 H 0.01330783756283 0.47010304700041 8.67188686874112 C -3.41409872802840 4.50522523350428 7.46447325588659 C -3.30690350115216 5.75094628391089 6.55207289624391 O -4.45672454093458 5.88826085890614 5.70774580294241 C -4.56377916134606 5.04898764749277 4.68662822992784 O -3.72518101172263 4.22535741713119 4.38852388971051 C -5.84939655929825 5.22727355421923 3.94097223135484 N -6.41829930851167 4.08981112575644 3.56785301055311 C -7.58036397064978 4.15957771500129 2.90797410842625 N -8.23365212463243 5.23862941208702 2.60316946890846 C -7.69040384044778 6.42077260877025 2.96462913176362 C -8.37462496219559 7.61089440258065 2.65623703095017 C -7.82794040778347 8.81855467263793 2.99779669155241 C -6.58224278286679 8.88315099405543 3.64441190224246 C -5.89163514048662 7.74415401549353 3.96076985038129 C -6.43428059499915 6.48195973047712 3.64755959876025 C -2.48116228445614 0.87377138464871 3.36091751997593 C -2.19396522031713 2.03351942473213 2.38583006831878 O -2.73315360050759 1.77639312208804 1.09778256454947 C -1.96913471034895 0.97120773190527 0.28274898567552 O -0.91381498968799 0.49268452777039 0.67176728520458 C -2.56969189745668 0.80627177601664 -1.01203466219159 N -3.77634889918341 1.44054864458556 -1.24040924859846 C -4.40784716779217 1.34725254023318 -2.43273724468182 N -3.96778295993371 0.68465494658558 -3.43574770654021 C -2.77039690043595 0.01962659906283 -3.30898905443951 C -2.28984662610120 -0.69329058975097 -4.40454218964642 C -1.09038379813284 -1.37196233402787 -4.31729114822975 C -0.35580538993510 -1.34685635560822 -3.13290531034570 C -0.80876765434777 -0.64944809602967 -2.03363250683217 C -2.02259141998750 0.05069906720825 -2.09205013516466 C -4.35575906940761 -0.33696541333845 7.66246498481229 C -5.25872652158253 0.48812248559738 8.59432432545900 O -5.69423209082449 1.70296802202389 7.97624970760092 C -6.80987821983157 1.62672778278758 7.24443069624912 O -7.40129745110962 0.58255198049958 7.04788600410364 C -7.30943098404976 2.97584462517867 6.83511650935038 N -6.62606450153347 4.00315234309072 7.30312135097229 C -7.07269685339502 5.23076063643305 7.02590034591279 N -8.13693054254435 5.54127873121744 6.34550829448068 C -8.87286298331933 4.52184061581505 5.85363633802586 C -10.04825824267619 4.81873704621263 5.13553090860378 C -10.81048081534235 3.80395341264886 4.62771665250071 C -10.42690727522378 2.46480268110958 4.81184751613513 C -9.29215468146318 2.14393425979139 5.50749919131699 C -8.48721301378566 3.16142932549732 6.05911103040524 H -3.25028655193380 4.81805933265306 8.50580165379177 H -4.43400522940961 4.10825979778944 7.39434876296678 H -2.41746742466695 5.67727834294116 5.91411441427423 H -3.28849423803344 6.67778773144725 7.12625407908749 H -8.01445000361510 3.21103825015787 2.61698007698378 H -9.32088895613038 7.53168550769729 2.14564723414333 H -8.34944253577408 9.73375063537911 2.76350113194389 H -6.16681844617699 9.84784057740855 3.89171315151603 H -4.93646936799741 7.80272875121220 4.45611078078111 H -3.56649036807231 0.75711044774766 3.43760718240221 H -2.06256554823459 -0.04665891413633 2.92593951110264 H -1.11273224124803 2.17680455578870 2.28740172996041 H -2.67566023948584 2.94573223896425 2.74592410966408 H -5.34838591648321 1.87331690159549 -2.53009570362838 H -2.87775411392490 -0.69588810218687 -5.30827843877209 H -0.72042978729319 -1.92276252582966 -5.16811649335763 H 0.58084614723665 -1.87961771342437 -3.07378482915209 H -0.23947702202024 -0.62936280686185 -1.11933093892225 H -4.88371145567494 -0.48494583329592 6.71308872061376 H -4.19913041336770 -1.32111750242658 8.12010327406474 H -6.13750968475560 -0.10341271846692 8.87336346774156 H -4.71060818302659 0.81073138531935 9.48285825262268 H -6.48849908013465 6.04973405440570 7.42463981611153 H -10.31466808927158 5.85586744402297 5.01015268880033 H -11.71316459770470 4.02628528841330 4.08032231704879 H -11.04191712679940 1.67928739179253 4.40009431467636 H -9.00795154724365 1.11543810191434 5.65794710406557 N -4.41857614487724 1.86287197932676 5.54488848590796 N -5.63548022629315 1.81584044556003 5.05400093463178 H -5.92432111019935 2.62734408664329 4.47144185845363 H -5.90099577097573 0.92094079377172 4.64295653556231 H -4.15626434446691 1.98604712868826 -0.47606343661758 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9240 N1-C8=1.4565 N1-C24=1.4486 Mo2-N1=1.9240 Mo2-N3=1.9152 Mo2-N6=2.1674 Mo2-N11=1.9269 Mo2-N96=1.7274 N3-Mo2=1.9152 N3-C4=1.4543 N3-C54=1.4489 C4-N3=1.4543 C4-C5=1.5255 C4-H20=1.0969 C4-H21=1.1021 C5-C4=1.5255 C5-N6=1.4721 C5-H22=1.0938 C5-H23=1.0968 N6-Mo2=2.1674 N6-C5=1.4721 N6-C7=1.4694 N6-C9=1.4711 C7-N6=1.4694 C7-C8=1.5246 C7-H14=1.0960 C7-H15=1.0979 C8-N1=1.4565 C8-C7=1.5246 C8-H12=1.0988 C8-H13=1.1030 C9-N6=1.4711 C9-C10=1.5234 C9-H18=1.0942 C9-H19=1.0968 C10-C9=1.5234 C10-N11=1.4572 C10-H16=1.0979 C10-H17=1.1003 N11-Mo2=1.9269 N11-C10=1.4572 N11-C39=1.4435 H12-C8=1.0988 H13-C8=1.1030 H14-C7=1.0960 H15-C7=1.0979 H16-C10=1.0979 H17-C10=1.1003 H18-C9=1.0942 H19-C9=1.0968 H20-C4=1.0969 H21-C4=1.1021 H22-C5=1.0938 H23-C5=1.0968 C24-N1=1.4486 C24-C25=1.5478 C24-H69=1.0996 C24-H70=1.0967 C25-C24=1.5478 C25-O26=1.4331 C25-H71=1.0970 C25-H72=1.0904 O26-C25=1.4331 O26-C27=1.3261 C27-O26=1.3261 C27-O28=1.2126 C27-C29=1.4969 O28-C27=1.2126 C29-C27=1.4969 C29-N30=1.3254 C29-C38=1.4151 N30-C29=1.3254 N30-C31=1.3382 C31-N30=1.3382 C31-N32=1.2977 C31-H73=1.0830 N32-C31=1.2977 N32-C33=1.3503 C33-N32=1.3503 C33-C34=1.4070 C33-C38=1.4311 C34-C33=1.4070 C34-C35=1.3689 C34-H74=1.0781 C35-C34=1.3689 C35-C36=1.4050 C35-H75=1.0791 C36-C35=1.4050 C36-C37=1.3691 C36-H76=1.0791 C37-C36=1.3691 C37-C38=1.4091 C37-H77=1.0776 C38-C29=1.4151 C38-C33=1.4311 C38-C37=1.4091 C39-N11=1.4435 C39-C40=1.5422 C39-H78=1.0943 C39-H79=1.1007 C40-C39=1.5422 C40-O41=1.4198 C40-H80=1.0951 C40-H81=1.0926 O41-C40=1.4198 O41-C42=1.3771 C42-O41=1.3771 C42-O43=1.2223 C42-C44=1.4368 O43-C42=1.2223 C44-C42=1.4368 C44-N45=1.3822 C44-C53=1.4271 N45-C44=1.3822 N45-C46=1.3525 N45-H100=1.0130 C46-N45=1.3525 C46-N47=1.2801 C46-H82=1.0821 N47-C46=1.2801 N47-C48=1.3755 C48-N47=1.3755 C48-C49=1.3926 C48-C53=1.4287 C49-C48=1.3926 C49-C50=1.3809 C49-H83=1.0781 C50-C49=1.3809 C50-C51=1.3939 C50-H84=1.0790 C51-C50=1.3939 C51-C52=1.3784 C51-H85=1.0792 C52-C51=1.3784 C52-C53=1.4025 C52-H86=1.0772 C53-C44=1.4271 C53-C48=1.4287 C53-C52=1.4025 C54-N3=1.4489 C54-C55=1.5377 C54-H87=1.0963 C54-H88=1.0966 C55-C54=1.5377 C55-O56=1.4309 C55-H89=1.0955 C55-H90=1.0927 O56-C55=1.4309 O56-C57=1.3364 C57-O56=1.3364 C57-O58=1.2160 C57-C59=1.4957 O58-C57=1.2160 C59-C57=1.4957 C59-N60=1.3196 C59-C68=1.4226 N60-C59=1.3196 N60-C61=1.3354 C61-N60=1.3354 C61-N62=1.3007 C61-H91=1.0821 N62-C61=1.3007 N62-C63=1.3501 C63-N62=1.3501 C63-C64=1.4090 C63-C68=1.4289 C64-C63=1.4090 C64-C65=1.3670 C64-H92=1.0781 C65-C64=1.3670 C65-C66=1.4051 C65-H93=1.0788 C66-C65=1.4051 C66-C67=1.3691 C66-H94=1.0793 C67-C66=1.3691 C67-C68=1.4098 C67-H95=1.0776 C68-C59=1.4226 C68-C63=1.4289 C68-C67=1.4098 H69-C24=1.0996 H70-C24=1.0967 H71-C25=1.0970 H72-C25=1.0904 H73-C31=1.0830 H74-C34=1.0781 H75-C35=1.0791 H76-C36=1.0791 H77-C37=1.0776 H78-C39=1.0943 H79-C39=1.1007 H80-C40=1.0951 H81-C40=1.0926 H82-C46=1.0821 H83-C49=1.0781 H84-C50=1.0790 H85-C51=1.0792 H86-C52=1.0772 H87-C54=1.0963 H88-C54=1.0966 H89-C55=1.0955 H90-C55=1.0927 H91-C61=1.0821 H92-C64=1.0781 H93-C65=1.0788 H94-C66=1.0793 H95-C67=1.0776 N96-Mo2=1.7274 N96-N97=1.3130 N97-N96=1.3130 N97-H98=1.0399 N97-H99=1.0200 H98-N97=1.0399 H99-N97=1.0200 H100-N45=1.0130 C H Rav=1.0900 sigma=0.0089 Rmin=1.0772 Rmax=1.1030 39 C C Rav=1.4351 sigma=0.0577 Rmin=1.3670 Rmax=1.5478 30 N H Rav=1.0243 sigma=0.0114 Rmin=1.0130 Rmax=1.0399 3 N C Rav=1.3871 sigma=0.0656 Rmin=1.2801 Rmax=1.4721 21 N N Rav=1.3130 sigma=0.0000 Rmin=1.3130 Rmax=1.3130 1 O C Rav=1.3305 sigma=0.0879 Rmin=1.2126 Rmax=1.4331 9 Mo N Rav=1.9322 sigma=0.1398 Rmin=1.7274 Rmax=2.1674 5 selected bond angles (degree) -------------------- C8-N1-Mo2=122.17 C24-N1-Mo2=127.54 C24-N1-C8=110.22 N3-Mo2-N1=113.15 N6-Mo2-N1= 77.67 N6-Mo2-N3= 77.75 N11-Mo2-N1=126.37 N11-Mo2-N3=107.61 N11-Mo2-N6= 78.56 N96-Mo2-N1=108.96 N96-Mo2-N3= 98.61 N96-Mo2-N6=173.34 N96-Mo2-N11= 97.46 C4-N3-Mo2=122.78 C54-N3-Mo2=125.12 C54-N3-C4=111.82 C5-C4-N3=107.88 H20-C4-N3=111.09 H20-C4-C5=109.42 H21-C4-N3=109.69 H21-C4-C5=111.52 H21-C4-H20=107.26 N6-C5-C4=107.98 H22-C5-C4=108.65 H22-C5-N6=108.74 H23-C5-C4=111.61 H23-C5-N6=111.05 H23-C5-H22=108.74 C5-N6-Mo2=108.60 C7-N6-Mo2=107.75 C7-N6-C5=110.47 C9-N6-Mo2=109.91 C9-N6-C5=110.03 C9-N6-C7=110.03 C8-C7-N6=108.02 H14-C7-N6=108.29 H14-C7-C8=108.82 H15-C7-N6=111.21 H15-C7-C8=111.55 H15-C7-H14=108.87 C7-C8-N1=107.76 H12-C8-N1=111.53 H12-C8-C7=109.49 H13-C8-N1=109.88 H13-C8-C7=111.54 H13-C8-H12=106.68 C10-C9-N6=107.79 H18-C9-N6=108.70 H18-C9-C10=108.36 H19-C9-N6=111.31 H19-C9-C10=111.73 H19-C9-H18=108.87 N11-C10-C9=107.12 H16-C10-C9=109.77 H16-C10-N11=110.71 H17-C10-C9=111.28 H17-C10-N11=111.08 H17-C10-H16=106.91 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8= 81.08 N3-Mo2-N1-C24=264.44 N6-Mo2-N1-C8= 10.33 N6-Mo2-N1-C24=193.70 N11-Mo2-N1-C8=304.73 N11-Mo2-N1-C24=128.10 N96-Mo2-N1-C8=189.68 N96-Mo2-N1-C24= 13.04 C4-N3-Mo2-N1=297.29 C4-N3-Mo2-N6= 7.98 C4-N3-Mo2-N11= 81.61 C4-N3-Mo2-N96=182.32 C54-N3-Mo2-N1=110.68 C54-N3-Mo2-N6=181.38 C54-N3-Mo2-N11=255.00 C54-N3-Mo2-N96=355.71 C5-C4-N3-Mo2= 12.83 C5-C4-N3-C54=198.65 H20-C4-N3-Mo2=132.76 H20-C4-N3-C54=318.58 H21-C4-N3-Mo2=251.17 H21-C4-N3-C54= 76.99 N6-C5-C4-N3=324.62 N6-C5-C4-H20=203.64 N6-C5-C4-H21= 85.14 H22-C5-C4-N3= 82.40 H22-C5-C4-H20=321.42 H22-C5-C4-H21=202.92 H23-C5-C4-N3=202.30 H23-C5-C4-H20= 81.32 H23-C5-C4-H21=322.82 C5-N6-Mo2-N1= 89.56 C5-N6-Mo2-N3=332.22 C5-N6-Mo2-N11=221.13 C5-N6-Mo2-N96=274.89 C7-N6-Mo2-N1=329.87 C7-N6-Mo2-N3=212.53 C7-N6-Mo2-N11=101.44 C7-N6-Mo2-N96=155.20 C9-N6-Mo2-N1=209.98 C9-N6-Mo2-N3= 92.64 C9-N6-Mo2-N11=341.55 C9-N6-Mo2-N96= 35.31 Mo2-N6-C5-C4= 41.47 Mo2-N6-C5-H22=283.75 Mo2-N6-C5-H23=164.14 C7-N6-C5-C4=159.44 C7-N6-C5-H22= 41.72 C7-N6-C5-H23=282.11 C9-N6-C5-C4=281.12 C9-N6-C5-H22=163.40 C9-N6-C5-H23= 43.79 C8-C7-N6-Mo2= 43.74 C8-C7-N6-C5=285.25 C8-C7-N6-C9=163.57 H14-C7-N6-Mo2=286.05 H14-C7-N6-C5=167.56 H14-C7-N6-C9= 45.87 H15-C7-N6-Mo2=166.46 H15-C7-N6-C5= 47.97 H15-C7-N6-C9=286.28 C7-C8-N1-Mo2= 11.09 C7-C8-N1-C24=188.25 H12-C8-N1-Mo2=131.29 H12-C8-N1-C24=308.45 H13-C8-N1-Mo2=249.37 H13-C8-N1-C24= 66.53 N1-C8-C7-N6=323.87 N1-C8-C7-H14= 81.22 N1-C8-C7-H15=201.36 H12-C8-C7-N6=202.39 H12-C8-C7-H14=319.74 H12-C8-C7-H15= 79.88 H13-C8-C7-N6= 84.56 H13-C8-C7-H14=201.91 H13-C8-C7-H15=322.04 C10-C9-N6-Mo2= 37.66 C10-C9-N6-C5=157.21 C10-C9-N6-C7=279.16 H18-C9-N6-Mo2=280.41 H18-C9-N6-C5= 39.97 H18-C9-N6-C7=161.91 H19-C9-N6-Mo2=160.51 H19-C9-N6-C5=280.06 H19-C9-N6-C7= 42.01 N11-C10-C9-N6=318.38 N11-C10-C9-H18= 75.84 N11-C10-C9-H19=195.78 H16-C10-C9-N6=198.11 H16-C10-C9-H18=315.57 H16-C10-C9-H19= 75.51 H17-C10-C9-N6= 79.96 H17-C10-C9-H18=197.43 H17-C10-C9-H19=317.37 CMA Distance (Angstroems) --------------------------- R(CMA): 5.7110 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 280 : : # atomic orbitals 279 : : # shells 159 : : # electrons 299 : : 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 -168.5612583 -0.168561E+03 0.176E-04 0.12 0.0 T 2 -168.5612583 0.222044E-07 0.425E-04 0.12 23.5 T 3 -168.5612583 -0.167876E-07 0.199E-04 0.12 50.2 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8010363 -21.7973 ... ... ... ... 144 2.0000 -0.4172130 -11.3529 145 2.0000 -0.4138713 -11.2620 146 2.0000 -0.4122495 -11.2179 147 2.0000 -0.4077271 -11.0948 148 2.0000 -0.3963284 -10.7846 149 2.0000 -0.3901814 -10.6174 150 0.9028 -0.3554246 -9.6716 (HOMO) 151 0.0969 -0.3511859 -9.5563 (LUMO) 152 0.0003 -0.3455634 -9.4033 153 -0.3022366 -8.2243 154 -0.2995611 -8.1515 155 -0.2938232 -7.9953 ... ... ... 279 1.6350990 44.4933 ------------------------------------------------------------- HL-Gap 0.0042387 Eh 0.1153 eV Fermi-level -0.3630573 Eh -9.8793 eV SCC (total) 0 d, 0 h, 0 min, 0.091 sec SCC setup ... 0 min, 0.002 sec ( 2.095%) Dispersion ... 0 min, 0.002 sec ( 1.836%) classical contributions ... 0 min, 0.000 sec ( 0.210%) integral evaluation ... 0 min, 0.010 sec ( 10.773%) iterations ... 0 min, 0.032 sec ( 35.030%) molecular gradient ... 0 min, 0.044 sec ( 48.625%) printout ... 0 min, 0.001 sec ( 1.397%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -166.393196605574 Eh :: :: total w/o Gsasa/hb -166.346208921198 Eh :: :: gradient norm 0.000330896530 Eh/a0 :: :: HOMO-LUMO gap 0.115341129242 eV :: ::.................................................:: :: SCC energy -168.561258282204 Eh :: :: -> isotropic ES 0.294754461848 Eh :: :: -> anisotropic ES -0.003284286873 Eh :: :: -> anisotropic XC 0.093357969478 Eh :: :: -> dispersion -0.152242453396 Eh :: :: -> Gsolv -0.097766160291 Eh :: :: -> Gelec -0.050778475914 Eh :: :: -> Gsasa -0.051511564248 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.162075613771 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.999999999556 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00032 estimated CPU time 34.63 min estimated wall time 4.33 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 3.76 9.37 12.45 16.78 21.13 24.93 eigval : 30.81 36.38 40.67 46.46 49.27 53.77 eigval : 64.64 70.65 75.60 79.14 79.61 89.32 eigval : 94.47 100.45 105.71 111.36 122.30 132.20 eigval : 145.38 152.51 156.07 157.25 165.92 168.34 eigval : 170.47 183.45 189.59 191.52 194.12 206.90 eigval : 212.58 213.95 226.24 239.16 253.63 256.50 eigval : 265.33 274.30 284.77 288.82 293.68 306.43 eigval : 316.29 324.57 330.23 354.36 359.73 362.25 eigval : 368.15 368.96 373.42 378.72 379.17 389.64 eigval : 392.68 399.30 417.53 418.93 419.79 422.15 eigval : 425.75 435.24 448.56 463.75 466.30 468.12 eigval : 474.12 478.26 484.63 497.16 506.34 508.87 eigval : 510.99 516.97 524.07 542.15 545.07 552.01 eigval : 556.70 563.17 564.09 589.20 611.78 613.17 eigval : 619.91 624.01 632.41 644.30 647.52 651.29 eigval : 662.62 667.24 690.82 704.74 718.86 751.46 eigval : 757.15 760.98 770.71 771.52 773.62 774.48 eigval : 775.73 784.73 795.04 799.71 805.71 807.01 eigval : 809.49 848.45 855.08 858.46 866.67 869.81 eigval : 870.42 875.01 881.30 882.23 888.34 891.82 eigval : 895.33 901.17 914.11 918.13 921.21 926.26 eigval : 927.00 930.37 932.25 933.08 947.39 964.75 eigval : 971.88 987.62 992.74 999.78 1003.74 1011.40 eigval : 1022.60 1026.11 1031.80 1045.78 1053.17 1058.82 eigval : 1066.12 1067.37 1068.14 1069.32 1072.28 1078.50 eigval : 1085.64 1097.46 1104.50 1114.84 1115.90 1119.97 eigval : 1125.92 1130.41 1133.04 1135.79 1139.58 1141.82 eigval : 1143.50 1145.16 1151.59 1154.52 1173.06 1174.76 eigval : 1177.69 1180.70 1192.12 1197.46 1198.47 1204.36 eigval : 1206.43 1212.75 1215.47 1221.09 1226.74 1228.86 eigval : 1229.08 1230.01 1233.62 1239.18 1240.95 1241.77 eigval : 1245.35 1247.94 1248.97 1257.56 1285.81 1295.89 eigval : 1299.16 1301.56 1307.58 1309.53 1315.82 1318.60 eigval : 1322.79 1325.11 1327.07 1327.98 1330.70 1332.86 eigval : 1334.73 1335.36 1337.08 1338.13 1344.25 1346.01 eigval : 1350.96 1364.98 1384.52 1387.61 1400.08 1405.26 eigval : 1414.74 1422.65 1427.40 1429.56 1442.40 1444.51 eigval : 1448.52 1451.55 1453.30 1455.31 1458.54 1461.50 eigval : 1468.19 1471.19 1478.87 1484.63 1489.05 1495.98 eigval : 1510.74 1520.17 1529.48 1534.08 1539.25 1545.45 eigval : 1579.78 1591.67 1597.42 1645.16 1681.99 1695.18 eigval : 2832.74 2845.35 2858.34 2872.19 2879.27 2885.66 eigval : 2897.04 2911.06 2913.15 2913.82 2914.04 2919.35 eigval : 2923.85 2924.16 2926.53 2932.49 2934.64 2936.11 eigval : 2941.09 2948.96 2962.90 2965.83 2968.89 2983.65 eigval : 2993.02 3050.40 3060.61 3062.17 3093.26 3093.88 eigval : 3096.31 3101.84 3102.38 3103.55 3114.52 3114.66 eigval : 3115.56 3118.11 3122.65 3125.92 3242.67 3381.25 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8010342 -21.7972 ... ... ... ... 138 2.0000 -0.4468586 -12.1596 139 2.0000 -0.4436748 -12.0730 140 2.0000 -0.4424181 -12.0388 141 2.0000 -0.4318547 -11.7514 142 2.0000 -0.4288559 -11.6698 143 2.0000 -0.4250661 -11.5666 144 2.0000 -0.4172122 -11.3529 145 2.0000 -0.4138696 -11.2620 146 2.0000 -0.4122511 -11.2179 147 2.0000 -0.4077263 -11.0948 148 2.0000 -0.3963280 -10.7846 149 2.0000 -0.3901807 -10.6174 150 0.9031 -0.3554272 -9.6717 (HOMO) 151 0.0966 -0.3511829 -9.5562 (LUMO) 152 0.0003 -0.3455625 -9.4032 153 -0.3022350 -8.2242 154 -0.2995595 -8.1514 155 -0.2938222 -7.9953 156 -0.2919602 -7.9446 157 -0.2873078 -7.8180 158 -0.2806433 -7.6367 159 -0.2700375 -7.3481 160 -0.2624197 -7.1408 161 -0.2465241 -6.7083 ... ... ... 279 1.6350997 44.4933 ------------------------------------------------------------- HL-Gap 0.0042443 Eh 0.1155 eV Fermi-level -0.3630576 Eh -9.8793 eV # Z covCN q C6AA α(0) 1 7 N 2.676 -0.242 26.307 7.618 2 42 Mo 5.036 0.550 360.873 39.071 3 7 N 2.677 -0.228 25.996 7.572 4 6 C 3.846 -0.006 20.656 6.465 5 6 C 3.848 -0.023 20.944 6.509 6 7 N 3.555 -0.126 23.720 7.234 7 6 C 3.860 -0.015 20.811 6.488 8 6 C 3.850 -0.000 20.547 6.447 9 6 C 3.838 -0.019 20.889 6.502 10 6 C 3.856 0.002 20.513 6.441 11 7 N 2.677 -0.235 26.141 7.594 12 1 H 0.923 0.066 2.131 2.283 13 1 H 0.923 0.066 2.133 2.284 14 1 H 0.924 0.089 1.893 2.152 15 1 H 0.923 0.087 1.907 2.160 16 1 H 0.923 0.074 2.042 2.235 17 1 H 0.923 0.060 2.200 2.319 18 1 H 0.924 0.095 1.835 2.118 19 1 H 0.924 0.087 1.913 2.163 20 1 H 0.924 0.081 1.971 2.196 21 1 H 0.923 0.073 2.056 2.242 22 1 H 0.924 0.094 1.840 2.121 23 1 H 0.924 0.090 1.876 2.142 24 6 C 3.808 -0.009 20.732 6.482 25 6 C 3.698 0.059 19.753 6.357 26 8 O 1.704 -0.259 18.292 5.774 27 6 C 2.727 0.348 21.093 7.519 28 8 O 0.858 -0.385 21.376 6.199 29 6 C 2.955 0.082 26.167 8.390 30 7 N 1.842 -0.279 28.089 7.855 31 6 C 2.891 0.148 24.785 8.162 32 7 N 1.838 -0.248 27.304 7.744 33 6 C 2.990 0.107 25.622 8.303 34 6 C 2.917 -0.036 28.902 8.816 35 6 C 2.916 -0.011 28.292 8.722 36 6 C 2.916 -0.015 28.397 8.739 37 6 C 2.912 -0.033 28.825 8.804 38 6 C 2.975 -0.007 28.201 8.711 39 6 C 3.807 0.011 20.381 6.427 40 6 C 3.698 0.070 19.563 6.326 41 8 O 1.704 -0.317 19.301 5.932 42 6 C 2.720 0.319 21.580 7.605 43 8 O 0.856 -0.470 23.128 6.448 44 6 C 2.906 0.008 27.844 8.652 45 7 N 2.699 -0.078 22.762 7.086 46 6 C 2.831 0.121 25.343 8.249 47 7 N 1.839 -0.228 26.826 7.676 48 6 C 2.972 0.088 26.041 8.371 49 6 C 2.920 -0.037 28.910 8.817 50 6 C 2.916 -0.019 28.473 8.750 51 6 C 2.916 -0.019 28.493 8.753 52 6 C 2.915 -0.038 28.933 8.820 53 6 C 2.974 0.008 27.839 8.655 54 6 C 3.825 -0.000 20.566 6.453 55 6 C 3.703 0.055 19.796 6.362 56 8 O 1.704 -0.227 17.768 5.691 57 6 C 2.728 0.350 21.058 7.513 58 8 O 0.856 -0.458 22.883 6.414 59 6 C 2.957 0.095 25.888 8.345 60 7 N 1.840 -0.271 27.876 7.825 61 6 C 2.897 0.153 24.681 8.146 62 7 N 1.838 -0.272 27.917 7.830 63 6 C 2.991 0.105 25.668 8.311 64 6 C 2.918 -0.043 29.061 8.840 65 6 C 2.916 -0.017 28.438 8.745 66 6 C 2.916 -0.023 28.591 8.768 67 6 C 2.912 -0.045 29.111 8.847 68 6 C 2.975 -0.013 28.329 8.731 69 1 H 0.923 0.070 2.090 2.261 70 1 H 0.924 0.097 1.817 2.108 71 1 H 0.924 0.082 1.958 2.188 72 1 H 0.924 0.093 1.854 2.130 73 1 H 0.925 0.037 2.489 2.467 74 1 H 0.926 0.080 1.984 2.202 75 1 H 0.926 0.080 1.979 2.200 76 1 H 0.926 0.077 2.008 2.216 77 1 H 0.926 0.061 2.186 2.312 78 1 H 0.924 0.055 2.258 2.350 79 1 H 0.923 0.062 2.173 2.305 80 1 H 0.924 0.065 2.138 2.286 81 1 H 0.924 0.082 1.959 2.189 82 1 H 0.925 0.068 2.106 2.269 83 1 H 0.926 0.072 2.066 2.248 84 1 H 0.926 0.065 2.142 2.289 85 1 H 0.926 0.063 2.162 2.299 86 1 H 0.926 0.071 2.079 2.255 87 1 H 0.924 0.073 2.051 2.239 88 1 H 0.924 0.081 1.966 2.193 89 1 H 0.924 0.083 1.954 2.186 90 1 H 0.924 0.100 1.783 2.088 91 1 H 0.925 0.050 2.321 2.383 92 1 H 0.926 0.070 2.086 2.258 93 1 H 0.926 0.076 2.015 2.220 94 1 H 0.926 0.071 2.077 2.254 95 1 H 0.926 0.069 2.101 2.267 96 7 N 1.837 -0.252 27.405 7.758 97 7 N 2.731 -0.166 24.580 7.363 98 1 H 0.859 0.209 1.061 1.613 99 1 H 0.860 0.174 1.248 1.750 100 1 H 0.860 0.194 1.135 1.669 Mol. C6AA /au·bohr⁶ : 129135.141324 Mol. C8AA /au·bohr⁸ : 3441873.298535 Mol. α(0) /au : 565.132910 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 3.365 -- 2 Mo 1.098 24 C 1.007 8 C 0.994 2 42 Mo 7.193 -- 96 N 1.964 3 N 1.151 11 N 1.137 1 N 1.098 6 N 0.418 97 N 0.215 3 7 N 3.391 -- 2 Mo 1.151 54 C 1.001 4 C 0.990 4 6 C 3.977 -- 5 C 0.991 3 N 0.990 20 H 0.955 21 H 0.944 5 6 C 3.961 -- 4 C 0.991 6 N 0.963 23 H 0.962 22 H 0.944 6 7 N 3.465 -- 7 C 0.967 9 C 0.965 5 C 0.963 2 Mo 0.418 7 6 C 3.965 -- 8 C 0.991 6 N 0.967 15 H 0.961 14 H 0.941 8 6 C 3.981 -- 1 N 0.994 7 C 0.991 12 H 0.953 13 H 0.944 9 6 C 3.962 -- 10 C 0.990 6 N 0.965 19 H 0.962 18 H 0.947 10 6 C 3.980 -- 11 N 0.991 9 C 0.990 16 H 0.956 17 H 0.943 11 7 N 3.389 -- 2 Mo 1.137 39 C 1.010 10 C 0.991 12 1 H 0.994 -- 8 C 0.953 13 1 H 0.994 -- 8 C 0.944 14 1 H 0.991 -- 7 C 0.941 15 1 H 0.991 -- 7 C 0.961 16 1 H 0.994 -- 10 C 0.956 17 1 H 0.995 -- 10 C 0.943 18 1 H 0.990 -- 9 C 0.947 19 1 H 0.991 -- 9 C 0.962 20 1 H 0.993 -- 4 C 0.955 21 1 H 0.994 -- 4 C 0.944 22 1 H 0.990 -- 5 C 0.944 23 1 H 0.991 -- 5 C 0.962 24 6 C 3.978 -- 1 N 1.007 25 C 0.971 69 H 0.955 70 H 0.921 25 6 C 3.900 -- 24 C 0.971 72 H 0.969 71 H 0.954 26 O 0.920 26 8 O 2.326 -- 27 C 1.158 25 C 0.920 28 O 0.177 27 6 C 3.906 -- 28 O 1.687 26 O 1.158 29 C 0.966 28 8 O 2.090 -- 27 C 1.687 26 O 0.177 29 6 C 3.931 -- 30 N 1.435 38 C 1.268 27 C 0.966 30 7 N 3.105 -- 29 C 1.435 31 C 1.320 31 6 C 3.966 -- 32 N 1.535 30 N 1.320 73 H 0.956 32 7 N 3.041 -- 31 C 1.535 33 C 1.278 33 6 C 3.968 -- 34 C 1.280 32 N 1.278 38 C 1.209 34 6 C 3.977 -- 35 C 1.545 33 C 1.280 74 H 0.963 37 C 0.112 35 6 C 3.973 -- 34 C 1.545 36 C 1.318 75 H 0.966 36 6 C 3.978 -- 37 C 1.551 35 C 1.318 76 H 0.966 37 6 C 3.976 -- 36 C 1.551 38 C 1.279 77 H 0.963 34 C 0.112 38 6 C 3.983 -- 37 C 1.279 29 C 1.268 33 C 1.209 39 6 C 3.980 -- 11 N 1.010 40 C 0.968 79 H 0.955 78 H 0.941 40 6 C 3.921 -- 39 C 0.968 80 H 0.962 41 O 0.955 81 H 0.953 41 8 O 2.202 -- 42 C 1.031 40 C 0.955 43 O 0.137 42 6 C 3.845 -- 43 O 1.607 44 C 1.131 41 O 1.031 43 8 O 1.863 -- 42 C 1.607 41 O 0.137 44 6 C 3.682 -- 53 C 1.221 45 N 1.149 42 C 1.131 45 7 N 3.491 -- 46 C 1.239 44 C 1.149 100 H 0.925 46 6 C 3.962 -- 47 N 1.621 45 N 1.239 82 H 0.952 47 7 N 2.979 -- 46 C 1.621 48 C 1.168 48 6 C 3.910 -- 49 C 1.362 53 C 1.218 47 N 1.168 49 6 C 3.969 -- 50 C 1.460 48 C 1.362 83 H 0.965 50 6 C 3.919 -- 49 C 1.460 51 C 1.378 84 H 0.968 51 6 C 3.965 -- 52 C 1.485 50 C 1.378 85 H 0.968 52 6 C 3.930 -- 51 C 1.485 53 C 1.322 86 H 0.961 53 6 C 3.960 -- 52 C 1.322 44 C 1.221 48 C 1.218 54 6 C 3.982 -- 3 N 1.001 55 C 0.974 88 H 0.958 87 H 0.935 55 6 C 3.910 -- 54 C 0.974 89 H 0.962 90 H 0.955 56 O 0.932 56 8 O 2.370 -- 57 C 1.137 55 C 0.932 58 O 0.162 57 6 C 3.922 -- 58 O 1.662 56 O 1.137 59 C 0.976 58 8 O 1.986 -- 57 C 1.662 56 O 0.162 59 6 C 3.973 -- 60 N 1.458 68 C 1.249 57 C 0.976 60 7 N 3.070 -- 59 C 1.458 61 C 1.331 61 6 C 3.967 -- 62 N 1.527 60 N 1.331 91 H 0.954 62 7 N 3.050 -- 61 C 1.527 63 C 1.280 63 6 C 3.975 -- 62 N 1.280 64 C 1.272 68 C 1.223 64 6 C 3.984 -- 65 C 1.554 63 C 1.272 92 H 0.964 67 C 0.116 65 6 C 3.982 -- 64 C 1.554 66 C 1.317 93 H 0.966 66 6 C 3.984 -- 67 C 1.553 65 C 1.317 94 H 0.967 67 6 C 3.986 -- 66 C 1.553 68 C 1.283 95 H 0.960 64 C 0.116 68 6 C 3.985 -- 67 C 1.283 59 C 1.249 63 C 1.223 69 1 H 0.994 -- 24 C 0.955 70 1 H 0.990 -- 24 C 0.921 71 1 H 0.992 -- 25 C 0.954 72 1 H 0.991 -- 25 C 0.969 73 1 H 0.997 -- 31 C 0.956 74 1 H 0.993 -- 34 C 0.963 75 1 H 0.993 -- 35 C 0.966 76 1 H 0.993 -- 36 C 0.966 77 1 H 0.996 -- 37 C 0.963 78 1 H 0.996 -- 39 C 0.941 79 1 H 0.995 -- 39 C 0.955 80 1 H 0.994 -- 40 C 0.962 81 1 H 0.992 -- 40 C 0.953 82 1 H 0.994 -- 46 C 0.952 83 1 H 0.994 -- 49 C 0.965 84 1 H 0.995 -- 50 C 0.968 85 1 H 0.996 -- 51 C 0.968 86 1 H 0.995 -- 52 C 0.961 87 1 H 0.993 -- 54 C 0.935 88 1 H 0.992 -- 54 C 0.958 89 1 H 0.992 -- 55 C 0.962 90 1 H 0.989 -- 55 C 0.955 91 1 H 0.996 -- 61 C 0.954 92 1 H 0.994 -- 64 C 0.964 93 1 H 0.993 -- 65 C 0.966 94 1 H 0.994 -- 66 C 0.967 95 1 H 0.995 -- 67 C 0.960 96 7 N 3.389 -- 2 Mo 1.964 97 N 1.202 97 7 N 3.376 -- 96 N 1.202 99 H 0.916 98 H 0.837 2 Mo 0.215 98 1 H 0.955 -- 97 N 0.837 99 1 H 0.968 -- 97 N 0.916 100 1 H 0.962 -- 45 N 0.925 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -4.405 4.882 10.574 full: -4.158 5.233 10.886 32.469 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -67.528 -68.012 -43.233 -31.171 75.124 110.761 q+dip: -67.986 -65.975 -32.634 -29.619 78.598 100.620 full: -69.178 -63.166 -35.417 -35.961 76.228 104.595 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 870.7888682 center of mass at/Å : -4.3860233 2.6364464 4.1734776 moments of inertia/u·Å² : 0.1009920E+05 0.1495181E+05 0.2007738E+05 rotational constants/cm⁻¹ : 0.1669205E-02 0.1127464E-02 0.8396329E-03 * 103 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9240342 2 42 Mo 3 7 N 1.9151560 3 7 N 4 6 C 1.4543162 4 6 C 5 6 C 1.5255323 5 6 C 6 7 N 1.4721167 6 7 N 7 6 C 1.4693777 1 7 N 8 6 C 1.4565427 7 6 C 8 6 C 1.5245816 6 7 N 9 6 C 1.4710553 9 6 C 10 6 C 1.5234239 2 42 Mo 11 7 N 1.9269281 (max) 10 6 C 11 7 N 1.4572275 8 6 C 12 1 H 1.0988092 8 6 C 13 1 H 1.1030084 7 6 C 14 1 H 1.0959556 7 6 C 15 1 H 1.0979480 10 6 C 16 1 H 1.0979326 10 6 C 17 1 H 1.1002684 9 6 C 18 1 H 1.0941650 9 6 C 19 1 H 1.0968172 4 6 C 20 1 H 1.0968769 4 6 C 21 1 H 1.1020628 5 6 C 22 1 H 1.0938008 5 6 C 23 1 H 1.0968290 1 7 N 24 6 C 1.4486397 25 6 C 26 8 O 1.4331198 26 8 O 27 6 C 1.3260926 27 6 C 28 8 O 1.2126335 29 6 C 30 7 N 1.3254016 30 7 N 31 6 C 1.3381712 31 6 C 32 7 N 1.2977073 32 7 N 33 6 C 1.3502721 33 6 C 34 6 C 1.4070019 34 6 C 35 6 C 1.3689305 35 6 C 36 6 C 1.4050078 36 6 C 37 6 C 1.3690638 29 6 C 38 6 C 1.4150682 33 6 C 38 6 C 1.4310779 37 6 C 38 6 C 1.4091485 11 7 N 39 6 C 1.4434958 39 6 C 40 6 C 1.5421717 40 6 C 41 8 O 1.4198256 41 8 O 42 6 C 1.3770724 42 6 C 43 8 O 1.2223010 44 6 C 45 7 N 1.3822024 45 7 N 46 6 C 1.3524573 46 6 C 47 7 N 1.2801259 47 7 N 48 6 C 1.3755232 48 6 C 49 6 C 1.3926294 49 6 C 50 6 C 1.3809126 50 6 C 51 6 C 1.3939175 51 6 C 52 6 C 1.3783882 44 6 C 53 6 C 1.4271100 48 6 C 53 6 C 1.4286774 52 6 C 53 6 C 1.4024932 3 7 N 54 6 C 1.4488746 54 6 C 55 6 C 1.5376874 55 6 C 56 8 O 1.4309198 56 8 O 57 6 C 1.3364274 57 6 C 58 8 O 1.2160222 59 6 C 60 7 N 1.3196135 60 7 N 61 6 C 1.3354229 61 6 C 62 7 N 1.3007492 62 7 N 63 6 C 1.3501070 63 6 C 64 6 C 1.4090342 64 6 C 65 6 C 1.3669838 65 6 C 66 6 C 1.4051185 66 6 C 67 6 C 1.3691426 59 6 C 68 6 C 1.4226022 63 6 C 68 6 C 1.4288684 67 6 C 68 6 C 1.4097884 24 6 C 69 1 H 1.0995748 24 6 C 70 1 H 1.0966807 25 6 C 71 1 H 1.0970482 25 6 C 72 1 H 1.0904395 31 6 C 73 1 H 1.0829753 34 6 C 74 1 H 1.0781427 35 6 C 75 1 H 1.0790935 36 6 C 76 1 H 1.0790558 37 6 C 77 1 H 1.0775600 39 6 C 78 1 H 1.0942707 39 6 C 79 1 H 1.1007367 40 6 C 80 1 H 1.0951181 40 6 C 81 1 H 1.0926254 46 6 C 82 1 H 1.0820516 49 6 C 83 1 H 1.0781379 50 6 C 84 1 H 1.0789582 51 6 C 85 1 H 1.0791878 52 6 C 86 1 H 1.0772385 54 6 C 87 1 H 1.0963336 54 6 C 88 1 H 1.0965951 55 6 C 89 1 H 1.0954619 55 6 C 90 1 H 1.0927044 61 6 C 91 1 H 1.0821266 64 6 C 92 1 H 1.0781158 65 6 C 93 1 H 1.0788467 66 6 C 94 1 H 1.0792647 67 6 C 95 1 H 1.0775948 2 42 Mo 96 7 N 1.7274196 96 7 N 97 7 N 1.3130264 97 7 N 98 1 H 1.0398762 97 7 N 99 1 H 1.0199518 45 7 N 100 1 H 1.0129803 (min) * 7 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 39 1.0900106 1.1030084 1.0772385 6 C 6 C 26 1.4259370 1.5421717 1.3669838 1 H 7 N 3 1.0242694 1.0398762 1.0129803 6 C 7 N 21 1.3871143 1.4721167 1.2801259 7 N 7 N 1 1.3130264 1.3130264 1.3130264 6 C 8 O 9 1.3304905 1.4331198 1.2126335 7 N 42 Mo 4 1.8733845 1.9269281 1.7274196 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 3.76 9.37 12.45 16.78 21.13 24.93 eigval : 30.81 36.38 40.67 46.46 49.27 53.77 eigval : 64.64 70.65 75.60 79.14 79.61 89.32 eigval : 94.47 100.45 105.71 111.36 122.30 132.20 eigval : 145.38 152.51 156.07 157.25 165.92 168.34 eigval : 170.47 183.45 189.59 191.52 194.12 206.90 eigval : 212.58 213.95 226.24 239.16 253.63 256.50 eigval : 265.33 274.30 284.77 288.82 293.68 306.43 eigval : 316.29 324.57 330.23 354.36 359.73 362.25 eigval : 368.15 368.96 373.42 378.72 379.17 389.64 eigval : 392.68 399.30 417.53 418.93 419.79 422.15 eigval : 425.75 435.24 448.56 463.75 466.30 468.12 eigval : 474.12 478.26 484.63 497.16 506.34 508.87 eigval : 510.99 516.97 524.07 542.15 545.07 552.01 eigval : 556.70 563.17 564.09 589.20 611.78 613.17 eigval : 619.91 624.01 632.41 644.30 647.52 651.29 eigval : 662.62 667.24 690.82 704.74 718.86 751.46 eigval : 757.15 760.98 770.71 771.52 773.62 774.48 eigval : 775.73 784.73 795.04 799.71 805.71 807.01 eigval : 809.49 848.45 855.08 858.46 866.67 869.81 eigval : 870.42 875.01 881.30 882.23 888.34 891.82 eigval : 895.33 901.17 914.11 918.13 921.21 926.26 eigval : 927.00 930.37 932.25 933.08 947.39 964.75 eigval : 971.88 987.62 992.74 999.78 1003.74 1011.40 eigval : 1022.60 1026.11 1031.80 1045.78 1053.17 1058.82 eigval : 1066.12 1067.37 1068.14 1069.32 1072.28 1078.50 eigval : 1085.64 1097.46 1104.50 1114.84 1115.90 1119.97 eigval : 1125.92 1130.41 1133.04 1135.79 1139.58 1141.82 eigval : 1143.50 1145.16 1151.59 1154.52 1173.06 1174.76 eigval : 1177.69 1180.70 1192.12 1197.46 1198.47 1204.36 eigval : 1206.43 1212.75 1215.47 1221.09 1226.74 1228.86 eigval : 1229.08 1230.01 1233.62 1239.18 1240.95 1241.77 eigval : 1245.35 1247.94 1248.97 1257.56 1285.81 1295.89 eigval : 1299.16 1301.56 1307.58 1309.53 1315.82 1318.60 eigval : 1322.79 1325.11 1327.07 1327.98 1330.70 1332.86 eigval : 1334.73 1335.36 1337.08 1338.13 1344.25 1346.01 eigval : 1350.96 1364.98 1384.52 1387.61 1400.08 1405.26 eigval : 1414.74 1422.65 1427.40 1429.56 1442.40 1444.51 eigval : 1448.52 1451.55 1453.30 1455.31 1458.54 1461.50 eigval : 1468.19 1471.19 1478.87 1484.63 1489.05 1495.98 eigval : 1510.74 1520.17 1529.48 1534.08 1539.25 1545.45 eigval : 1579.78 1591.67 1597.42 1645.16 1681.99 1695.18 eigval : 2832.74 2845.35 2858.34 2872.19 2879.27 2885.66 eigval : 2897.04 2911.06 2913.15 2913.82 2914.04 2919.35 eigval : 2923.85 2924.16 2926.53 2932.49 2934.64 2936.11 eigval : 2941.09 2948.96 2962.90 2965.83 2968.89 2983.65 eigval : 2993.02 3050.40 3060.61 3062.17 3093.26 3093.88 eigval : 3096.31 3101.84 3102.38 3103.55 3114.52 3114.66 eigval : 3115.56 3118.11 3122.65 3125.92 3242.67 3381.25 reduced masses (amu) 1: 22.30 2: 15.15 3: 21.42 4: 16.20 5: 21.40 6: 12.33 7: 12.91 8: 13.32 9: 12.76 10: 11.90 11: 11.98 12: 12.41 13: 14.01 14: 13.40 15: 13.07 16: 15.54 17: 13.56 18: 13.34 19: 13.85 20: 13.27 21: 16.00 22: 12.93 23: 14.75 24: 17.85 25: 17.19 26: 21.64 27: 13.06 28: 16.72 29: 15.56 30: 18.70 31: 15.30 32: 12.78 33: 12.81 34: 13.37 35: 11.98 36: 13.24 37: 11.80 38: 20.60 39: 11.49 40: 11.26 41: 12.01 42: 13.98 43: 12.13 44: 11.85 45: 18.36 46: 16.45 47: 14.93 48: 14.45 49: 14.33 50: 15.95 51: 10.62 52: 19.40 53: 15.45 54: 12.02 55: 16.30 56: 14.11 57: 14.29 58: 11.51 59: 11.50 60: 11.95 61: 10.95 62: 13.15 63: 11.35 64: 10.93 65: 10.68 66: 12.16 67: 12.04 68: 18.62 69: 12.22 70: 10.22 71: 10.46 72: 9.96 73: 10.76 74: 10.69 75: 11.44 76: 11.11 77: 12.74 78: 11.11 79: 14.69 80: 10.97 81: 13.14 82: 11.19 83: 11.95 84: 13.00 85: 12.21 86: 12.16 87: 11.85 88: 15.14 89: 13.15 90: 12.25 91: 13.24 92: 10.78 93: 11.29 94: 9.67 95: 10.84 96: 9.78 97: 11.64 98: 11.53 99: 3.39 100: 11.96 101: 12.10 102: 11.80 103: 17.90 104: 28.49 105: 11.38 106: 11.33 107: 11.39 108: 9.59 109: 11.15 110: 11.74 111: 5.30 112: 6.30 113: 9.27 114: 9.21 115: 7.01 116: 5.63 117: 11.17 118: 6.04 119: 11.39 120: 11.37 121: 5.30 122: 7.99 123: 9.36 124: 11.87 125: 5.56 126: 3.62 127: 7.07 128: 3.63 129: 3.80 130: 3.73 131: 10.95 132: 10.59 133: 4.41 134: 4.11 135: 4.00 136: 3.94 137: 5.53 138: 4.72 139: 8.62 140: 9.50 141: 3.71 142: 3.80 143: 8.77 144: 9.14 145: 8.91 146: 9.28 147: 10.69 148: 9.68 149: 8.61 150: 10.71 151: 7.93 152: 9.72 153: 8.32 154: 11.26 155: 11.98 156: 6.76 157: 6.65 158: 7.16 159: 6.64 160: 7.18 161: 9.01 162: 7.51 163: 9.76 164: 9.88 165: 9.06 166: 9.76 167: 7.99 168: 8.75 169: 7.95 170: 9.76 171: 9.87 172: 9.03 173: 6.08 174: 7.59 175: 5.83 176: 6.42 177: 9.03 178: 3.75 179: 3.26 180: 2.72 181: 2.90 182: 3.64 183: 7.75 184: 9.47 185: 6.46 186: 5.28 187: 5.13 188: 6.10 189: 5.77 190: 5.43 191: 4.82 192: 4.79 193: 4.90 194: 4.94 195: 4.00 196: 4.50 197: 4.93 198: 5.24 199: 3.79 200: 4.06 201: 6.28 202: 2.70 203: 3.17 204: 3.57 205: 4.11 206: 10.92 207: 7.08 208: 8.33 209: 8.50 210: 4.24 211: 4.07 212: 6.35 213: 8.69 214: 7.09 215: 9.78 216: 5.03 217: 6.80 218: 9.31 219: 4.19 220: 5.73 221: 3.90 222: 4.01 223: 10.63 224: 9.70 225: 10.95 226: 10.85 227: 2.02 228: 2.42 229: 8.06 230: 3.50 231: 10.14 232: 10.29 233: 3.51 234: 8.62 235: 3.63 236: 3.42 237: 4.25 238: 2.14 239: 2.00 240: 2.28 241: 11.05 242: 9.61 243: 10.32 244: 2.14 245: 1.98 246: 1.94 247: 11.69 248: 11.78 249: 11.86 250: 11.98 251: 11.65 252: 12.19 253: 11.86 254: 11.51 255: 11.48 256: 13.17 257: 13.36 258: 13.38 259: 1.84 260: 1.81 261: 1.84 262: 1.74 263: 1.76 264: 1.80 265: 1.58 266: 1.61 267: 1.75 268: 1.72 269: 1.78 270: 1.79 271: 1.53 272: 1.73 273: 1.74 274: 1.72 275: 1.65 276: 1.66 277: 1.70 278: 1.70 279: 1.72 280: 1.73 281: 1.82 282: 1.80 283: 1.78 284: 1.78 285: 1.81 286: 1.78 287: 1.78 288: 1.79 289: 1.78 290: 1.85 291: 1.83 292: 1.84 293: 1.89 294: 1.87 295: 1.87 296: 1.87 297: 1.86 298: 1.85 299: 1.79 300: 1.84 IR intensities (km·mol⁻¹) 1: 10.45 2: 2.22 3: 31.67 4: 31.88 5: 4.93 6: 17.25 7: 91.17 8: 0.03 9: 35.78 10: 1.06 11: 7.50 12:112.58 13: 2.80 14: 0.11 15: 10.46 16: 1.85 17: 10.92 18: 2.30 19: 31.98 20: 6.60 21: 32.47 22: 5.32 23: 19.04 24: 2.78 25: 2.93 26: 95.87 27: 27.06 28: 19.00 29:165.47 30: 11.70 31:152.08 32: 34.68 33: 1.71 34: 14.41 35: 3.43 36: 20.07 37: 58.20 38:104.17 39: 26.52 40: 30.25 41: 3.21 42: 17.83 43:158.87 44: 68.79 45: 11.88 46: 18.99 47: 53.41 48: 31.00 49: 91.40 50: 86.22 51: 73.01 52: 11.41 53: 48.74 54: 6.96 55: 1.95 56:104.09 57: 35.78 58: 37.43 59: 3.20 60: 4.44 61: 17.36 62: 17.82 63: 11.03 64: 91.92 65: 38.92 66: 2.36 67: 41.09 68:250.41 69: 58.74 70: 5.92 71: 58.04 72: 8.04 73: 23.61 74: 35.86 75: 67.93 76:136.23 77: 48.72 78: 67.49 79: 37.54 80: 22.48 81: 22.92 82: 26.46 83:210.76 84: 14.38 85: 3.07 86: 22.86 87: 53.80 88:102.90 89: 2.84 90: 6.46 91: 35.53 92: 21.77 93: 2.57 94: 19.14 95: 29.49 96:184.25 97:209.53 98: 75.03 99: 77.37 100: 27.42 101: 61.26 102: 37.60 103: 28.26 104:159.39 105: 89.91 106: 10.75 107: 15.43 108:350.21 109: 39.70 110: 7.66 111:396.41 112: 84.50 113:130.73 114: 33.74 115:306.48 116:581.87 117: 4.45 118: 92.63 119: 17.52 120: 89.81 121: 24.75 122:170.20 123:324.01 124: 54.72 125:171.01 126: 38.86 127: 5.19 128: 4.21 129:112.57 130: 13.35 131:151.98 132: 32.31 133: 74.77 134: 75.74 135:167.95 136: 59.27 137:****** 138: 14.02 139: 15.25 140: 65.34 141: 27.69 142:146.88 143: 74.38 144:301.27 145:146.83 146: 52.35 147:168.16 148:233.96 149: 13.33 150:126.04 151: 3.25 152:723.27 153:237.84 154: 28.43 155:186.81 156:112.38 157:758.66 158:117.36 159:261.58 160:168.40 161: 41.00 162: 36.44 163: 25.61 164: 45.49 165:295.67 166:196.08 167:238.02 168: 81.04 169:259.13 170:213.51 171:****** 172: 35.81 173: 15.81 174: 36.11 175: 35.17 176:196.86 177:300.69 178:177.03 179:****** 180:108.57 181: 8.00 182:157.76 183:****** 184: 22.84 185:241.40 186: 11.74 187: 56.77 188:152.57 189: 85.28 190:334.07 191: 19.26 192: 31.45 193: 38.04 194: 12.49 195:192.76 196:105.98 197: 40.46 198:399.12 199: 13.68 200: 81.81 201:100.56 202: 82.88 203: 87.30 204: 14.33 205: 77.77 206:154.04 207:904.80 208: 15.79 209:509.42 210: 7.68 211: 24.85 212:308.72 213: 29.75 214:120.72 215: 25.00 216: 16.89 217: 31.03 218:208.64 219: 19.75 220: 49.83 221: 54.03 222: 4.21 223: 54.50 224:890.87 225:185.02 226:284.32 227:156.10 228:670.26 229:****** 230:184.62 231: 61.33 232: 11.21 233:210.86 234:796.90 235: 18.37 236: 16.58 237: 30.95 238: 12.19 239: 12.01 240: 10.91 241:185.84 242:127.67 243:238.62 244: 19.43 245:292.35 246: 35.47 247: 28.12 248:192.80 249: 89.39 250:698.82 251:194.71 252:223.78 253: 67.69 254:190.87 255: 5.07 256:****** 257:747.63 258:187.93 259:****** 260: 98.93 261:503.54 262:291.88 263:207.31 264:****** 265:216.88 266:****** 267:****** 268:866.35 269:****** 270: 41.02 271: 27.89 272: 41.90 273:155.40 274: 4.23 275: 71.61 276:526.77 277: 93.25 278:303.36 279:105.83 280: 79.70 281: 7.03 282: 5.84 283:901.86 284:131.50 285: 3.85 286: 22.76 287: 7.64 288: 13.51 289:603.10 290: 5.03 291:370.95 292: 14.65 293: 48.49 294: 10.02 295: 14.36 296: 76.54 297:587.38 298: 2.64 299: 29.56 300:201.73 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: 0.00 280: 0.00 281: 0.00 282: 0.00 283: 0.00 284: 0.00 285: 0.00 286: 0.00 287: 0.00 288: 0.00 289: 0.00 290: 0.00 291: 0.00 292: 0.00 293: 0.00 294: 0.00 295: 0.00 296: 0.00 297: 0.00 298: 0.00 299: 0.00 300: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo ................................................... : SETUP : :.................................................: : # frequencies 294 : : # 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 3.76 -2.96838 ( 0.00%) -1.82321 (100.00%) -1.82325 2 9.37 -2.42694 ( 0.12%) -1.55252 ( 99.88%) -1.55360 3 12.45 -2.25879 ( 0.38%) -1.46844 ( 99.62%) -1.47147 4 16.78 -2.08196 ( 1.25%) -1.38000 ( 98.75%) -1.38879 5 21.13 -1.94558 ( 3.09%) -1.31176 ( 96.91%) -1.33134 6 24.93 -1.84756 ( 5.82%) -1.26270 ( 94.18%) -1.29675 7 30.81 -1.72226 ( 12.60%) -1.19997 ( 87.40%) -1.26579 8 36.38 -1.62408 ( 21.89%) -1.15077 ( 78.11%) -1.25436 9 40.67 -1.55812 ( 30.46%) -1.11769 ( 69.54%) -1.25183 10 46.46 -1.47961 ( 42.71%) -1.07830 ( 57.29%) -1.24970 11 49.27 -1.44495 ( 48.53%) -1.06089 ( 51.47%) -1.24729 12 53.77 -1.39344 ( 57.22%) -1.03500 ( 42.78%) -1.24010 13 64.64 -1.28508 ( 73.64%) -0.98045 ( 26.36%) -1.20479 14 70.65 -1.23293 ( 79.94%) -0.95415 ( 20.06%) -1.17701 15 75.60 -1.19319 ( 83.94%) -0.93407 ( 16.06%) -1.15157 16 79.14 -1.16636 ( 86.26%) -0.92050 ( 13.74%) -1.13258 17 79.61 -1.16295 ( 86.53%) -0.91877 ( 13.47%) -1.13007 18 89.32 -1.09568 ( 91.06%) -0.88467 ( 8.94%) -1.07682 19 94.47 -1.06298 ( 92.72%) -0.86805 ( 7.28%) -1.04880 20 100.45 -1.02732 ( 94.22%) -0.84989 ( 5.78%) -1.01706 21 105.71 -0.99767 ( 95.23%) -0.83476 ( 4.77%) -0.98990 22 111.36 -0.96751 ( 96.09%) -0.81933 ( 3.91%) -0.96172 23 122.30 -0.91343 ( 97.28%) -0.79157 ( 2.72%) -0.91012 24 132.20 -0.86874 ( 97.99%) -0.76851 ( 2.01%) -0.86673 25 145.38 -0.81451 ( 98.62%) -0.74037 ( 1.38%) -0.81348 26 152.51 -0.78730 ( 98.86%) -0.72617 ( 1.14%) -0.78661 27 156.07 -0.77427 ( 98.96%) -0.71935 ( 1.04%) -0.77370 28 157.25 -0.77000 ( 98.99%) -0.71711 ( 1.01%) -0.76946 29 165.92 -0.73976 ( 99.18%) -0.70121 ( 0.82%) -0.73945 30 168.34 -0.73164 ( 99.23%) -0.69692 ( 0.77%) -0.73137 31 170.47 -0.72460 ( 99.27%) -0.69320 ( 0.73%) -0.72436 32 183.45 -0.68367 ( 99.45%) -0.67147 ( 0.55%) -0.68361 33 189.59 -0.66541 ( 99.52%) -0.66170 ( 0.48%) -0.66539 34 191.52 -0.65982 ( 99.54%) -0.65870 ( 0.46%) -0.65981 35 194.12 -0.65238 ( 99.56%) -0.65471 ( 0.44%) -0.65240 36 206.90 -0.61742 ( 99.66%) -0.63582 ( 0.34%) -0.61748 37 212.58 -0.60268 ( 99.69%) -0.62780 ( 0.31%) -0.60276 38 213.95 -0.59919 ( 99.70%) -0.62590 ( 0.30%) -0.59927 39 226.24 -0.56905 ( 99.76%) -0.60935 ( 0.24%) -0.56914 40 239.16 -0.53939 ( 99.81%) -0.59290 ( 0.19%) -0.53949 41 253.63 -0.50841 ( 99.85%) -0.57549 ( 0.15%) -0.50851 42 256.50 -0.50252 ( 99.86%) -0.57216 ( 0.14%) -0.50262 43 265.33 -0.48492 ( 99.87%) -0.56213 ( 0.13%) -0.48502 44 274.30 -0.46778 ( 99.89%) -0.55229 ( 0.11%) -0.46788 45 284.77 -0.44868 ( 99.91%) -0.54119 ( 0.09%) -0.44876 46 288.82 -0.44153 ( 99.91%) -0.53701 ( 0.09%) -0.44161 47 293.68 -0.43312 ( 99.92%) -0.53207 ( 0.08%) -0.43320 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.875E+25 30921.027 187.998 195.418 ROT 0.133E+09 888.752 2.981 40.154 INT 0.116E+34 31809.779 190.979 235.572 TR 0.249E+29 1481.254 4.968 46.148 TOT 33291.0332 195.9475 281.7204 1178.7182 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.530526E-01 0.819800E+00 0.133854E+00 0.685945E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -165.707251548899 Eh :: ::.................................................:: :: total energy -166.393196611561 Eh :: :: zero point energy 0.766746880276 Eh :: :: G(RRHO) w/o ZPVE -0.080801817614 Eh :: :: G(RRHO) contrib. 0.685945062663 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -166.393196611561 Eh | | TOTAL ENTHALPY -165.573397092865 Eh | | TOTAL FREE ENERGY -165.707251548899 Eh | | GRADIENT NORM 0.000318612948 Eh/α | | HOMO-LUMO GAP 0.115493785921 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:47:13.734 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 1 min, 22.060 sec * cpu-time: 0 d, 0 h, 10 min, 50.469 sec * ratio c/w: 7.927 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.106 sec * cpu-time: 0 d, 0 h, 0 min, 0.828 sec * ratio c/w: 7.789 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 50.182 sec * cpu-time: 0 d, 0 h, 6 min, 41.191 sec * ratio c/w: 7.995 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 31.534 sec * cpu-time: 0 d, 0 h, 4 min, 6.871 sec * ratio c/w: 7.829 speedup