----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 12:29:33.545 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node313 coordinate file : orca.xyz omp threads : 12 molecular fragmentation (1/2 indicates fragments): 111111111111111111111111111111111111111111111111111111111111111111111121 111111111111212222 # atoms in fragment 1/2: 84 6 fragment masses (1/2) : 810.63 19.05 CMA distance (Bohr) : 4.844 constraining FC (au) : 0.0500 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 258 : : # atomic orbitals 257 : : # shells 145 : : # electrons 283 : : 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 -160.1610567 -0.160161E+03 0.650E+00 2.02 0.0 T 2 -157.9392228 0.222183E+01 0.760E+00 0.07 1.0 T 3 -160.8581600 -0.291894E+01 0.315E+00 0.73 1.0 T 4 -160.2494650 0.608695E+00 0.443E+00 0.08 1.0 T 5 -161.5116937 -0.126223E+01 0.159E+00 0.75 1.0 T 6 -161.5186509 -0.695718E-02 0.186E+00 0.17 1.0 T 7 -161.5507351 -0.320842E-01 0.101E+00 0.25 1.0 T 8 -161.5538459 -0.311081E-02 0.674E-01 0.48 1.0 T 9 -161.5587328 -0.488692E-02 0.221E-01 0.38 1.0 T 10 -161.5582723 0.460461E-03 0.195E-01 0.32 1.0 T 11 -161.5591700 -0.897704E-03 0.104E-01 0.37 1.0 T 12 -161.5593186 -0.148526E-03 0.719E-02 0.39 1.0 T 13 -161.5593468 -0.282322E-04 0.268E-02 0.38 1.0 T 14 -161.5593659 -0.191574E-04 0.178E-02 0.39 1.0 T 15 -161.5593676 -0.167067E-05 0.998E-03 0.39 1.1 T 16 -161.5593686 -0.101547E-05 0.246E-03 0.39 4.3 T 17 -161.5593688 -0.127458E-06 0.172E-03 0.39 6.1 T 18 -161.5593688 -0.461887E-07 0.127E-03 0.39 8.3 T 19 -161.5593688 -0.300050E-07 0.568E-04 0.39 18.6 T 20 -161.5593688 -0.405493E-08 0.160E-04 0.39 65.7 T *** convergence criteria satisfied after 20 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8416746 -22.9031 ... ... ... ... 136 2.0000 -0.4055504 -11.0356 137 2.0000 -0.4041460 -10.9974 138 2.0000 -0.3986417 -10.8476 139 2.0000 -0.3927533 -10.6874 140 2.0000 -0.3846008 -10.4655 141 1.9667 -0.3278766 -8.9220 142 1.0326 -0.3214783 -8.7479 (HOMO) 143 0.0004 -0.3071667 -8.3584 (LUMO) 144 0.0004 -0.3071125 -8.3570 145 -0.2970835 -8.0841 146 -0.2917098 -7.9378 147 -0.2856179 -7.7721 ... ... ... 257 1.8200082 49.5249 ------------------------------------------------------------- HL-Gap 0.0143116 Eh 0.3894 eV Fermi-level -0.3196577 Eh -8.6983 eV SCC (total) 0 d, 0 h, 0 min, 0.295 sec SCC setup ... 0 min, 0.003 sec ( 1.115%) Dispersion ... 0 min, 0.003 sec ( 1.034%) classical contributions ... 0 min, 0.000 sec ( 0.111%) integral evaluation ... 0 min, 0.016 sec ( 5.356%) iterations ... 0 min, 0.231 sec ( 78.253%) molecular gradient ... 0 min, 0.040 sec ( 13.640%) printout ... 0 min, 0.001 sec ( 0.475%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -159.717921533496 Eh :: :: total w/o Gsasa/hb -159.679628130013 Eh :: :: gradient norm 0.089584673149 Eh/a0 :: :: HOMO-LUMO gap 0.389437757529 eV :: ::.................................................:: :: SCC energy -161.559368839744 Eh :: :: -> isotropic ES 0.348609072877 Eh :: :: -> anisotropic ES -0.007611861238 Eh :: :: -> anisotropic XC 0.054061337452 Eh :: :: -> dispersion -0.139084156802 Eh :: :: -> Gsolv -0.084313985430 Eh :: :: -> Gelec -0.046020581946 Eh :: :: -> Gsasa -0.042817283355 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.834471198674 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000846 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 270 : : ANC micro-cycles 20 : : degrees of freedom 264 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0069725540653046E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010123 0.010134 0.010270 0.010347 0.010471 0.010690 0.010816 0.010868 0.010913 0.011187 0.011406 Highest eigenvalues 2.087819 2.100574 2.100711 2.203608 2.227648 2.229479 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -161.5593688 -0.161559E+03 0.810E-05 0.39 0.0 T 2 -161.5593688 0.270035E-09 0.102E-04 0.39 103.4 T 3 -161.5593688 -0.619906E-09 0.897E-05 0.39 117.5 T SCC iter. ... 0 min, 0.037 sec gradient ... 0 min, 0.040 sec * total energy : -159.7179215 Eh change -0.1195673E-08 Eh gradient norm : 0.0895847 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3801020 α lambda -0.1638904E-01 maximum displ.: 0.0984968 α in ANC's #53, #39, #48, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -161.6585522 -0.161659E+03 0.251E-01 0.43 0.0 T 2 -161.6572014 0.135074E-02 0.606E-01 0.43 1.0 T 3 -161.6588448 -0.164337E-02 0.169E-01 0.43 1.0 T 4 -161.6589574 -0.112563E-03 0.961E-02 0.43 1.0 T 5 -161.6589610 -0.366763E-05 0.670E-02 0.43 1.0 T 6 -161.6589797 -0.186385E-04 0.210E-02 0.43 1.0 T 7 -161.6589842 -0.455362E-05 0.594E-03 0.43 1.8 T 8 -161.6589845 -0.227002E-06 0.476E-03 0.43 2.2 T 9 -161.6589846 -0.104909E-06 0.153E-03 0.43 6.9 T 10 -161.6589846 -0.108287E-07 0.958E-04 0.43 11.0 T 11 -161.6589846 -0.154523E-07 0.742E-04 0.43 14.2 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.040 sec * total energy : -159.7291339 Eh change -0.1121241E-01 Eh gradient norm : 0.0338073 Eh/α predicted -0.9387780E-02 ( -16.27%) displ. norm : 0.3908702 α lambda -0.5450075E-02 maximum displ.: 0.1516493 α in ANC's #39, #53, #48, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -161.7127036 -0.161713E+03 0.169E-01 0.43 0.0 T 2 -161.7126617 0.418676E-04 0.257E-01 0.48 1.0 T 3 -161.7129559 -0.294194E-03 0.665E-02 0.46 1.0 T 4 -161.7129351 0.208012E-04 0.628E-02 0.45 1.0 T 5 -161.7129572 -0.221159E-04 0.334E-02 0.45 1.0 T 6 -161.7129633 -0.604551E-05 0.306E-02 0.46 1.0 T 7 -161.7129680 -0.472291E-05 0.646E-03 0.46 1.6 T 8 -161.7129682 -0.262175E-06 0.491E-03 0.46 2.1 T 9 -161.7129684 -0.123810E-06 0.168E-03 0.46 6.3 T 10 -161.7129684 -0.119158E-07 0.127E-03 0.46 8.3 T 11 -161.7129684 -0.294063E-07 0.319E-04 0.46 33.0 T 12 -161.7129684 -0.454671E-08 0.203E-04 0.46 51.9 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.040 sec * total energy : -159.7323813 Eh change -0.3247364E-02 Eh gradient norm : 0.0114443 Eh/α predicted -0.3145632E-02 ( -3.13%) displ. norm : 0.3273308 α lambda -0.1567819E-02 maximum displ.: 0.1033611 α in ANC's #16, #39, #18, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -161.7183817 -0.161718E+03 0.136E-01 0.44 0.0 T 2 -161.7176758 0.705897E-03 0.362E-01 0.48 1.0 T 3 -161.7184947 -0.818865E-03 0.939E-02 0.46 1.0 T 4 -161.7185396 -0.449371E-04 0.414E-02 0.45 1.0 T 5 -161.7185366 0.302331E-05 0.267E-02 0.45 1.0 T 6 -161.7185439 -0.735738E-05 0.990E-03 0.45 1.1 T 7 -161.7185453 -0.132674E-05 0.483E-03 0.45 2.2 T 8 -161.7185454 -0.160993E-06 0.192E-03 0.45 5.5 T 9 -161.7185454 -0.202759E-07 0.874E-04 0.45 12.1 T 10 -161.7185454 -0.129485E-07 0.585E-04 0.45 18.0 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.040 sec * total energy : -159.7334605 Eh change -0.1079213E-02 Eh gradient norm : 0.0099095 Eh/α predicted -0.8679407E-03 ( -19.58%) displ. norm : 0.4070438 α lambda -0.1192864E-02 maximum displ.: 0.1485278 α in ANC's #16, #18, #19, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -161.7160965 -0.161716E+03 0.120E-01 0.43 0.0 T 2 -161.7156543 0.442255E-03 0.273E-01 0.48 1.0 T 3 -161.7161874 -0.533147E-03 0.947E-02 0.46 1.0 T 4 -161.7162257 -0.382622E-04 0.492E-02 0.44 1.0 T 5 -161.7162199 0.577460E-05 0.315E-02 0.44 1.0 T 6 -161.7162327 -0.128462E-04 0.816E-03 0.45 1.3 T 7 -161.7162341 -0.137483E-05 0.289E-03 0.45 3.6 T 8 -161.7162342 -0.110246E-06 0.219E-03 0.45 4.8 T 9 -161.7162342 -0.210570E-07 0.116E-03 0.45 9.1 T 10 -161.7162343 -0.162928E-07 0.578E-04 0.45 18.2 T 11 -161.7162343 -0.140562E-08 0.315E-04 0.45 33.5 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.040 sec * total energy : -159.7343007 Eh change -0.8401598E-03 Eh gradient norm : 0.0076920 Eh/α predicted -0.6952584E-03 ( -17.25%) displ. norm : 0.3828078 α lambda -0.7110868E-03 maximum displ.: 0.1487574 α in ANC's #16, #18, #19, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -161.7120737 -0.161712E+03 0.918E-02 0.44 0.0 T 2 -161.7119702 0.103497E-03 0.150E-01 0.47 1.0 T 3 -161.7121293 -0.159051E-03 0.463E-02 0.45 1.0 T 4 -161.7121032 0.261134E-04 0.768E-02 0.44 1.0 T 5 -161.7121238 -0.206249E-04 0.215E-02 0.44 1.0 T 6 -161.7121348 -0.110170E-04 0.717E-03 0.45 1.5 T 7 -161.7121361 -0.124754E-05 0.256E-03 0.45 4.1 T 8 -161.7121361 -0.457346E-07 0.184E-03 0.45 5.7 T 9 -161.7121361 -0.486006E-07 0.788E-04 0.45 13.4 T 10 -161.7121362 -0.900255E-08 0.424E-04 0.45 24.9 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.040 sec * total energy : -159.7348048 Eh change -0.5041633E-03 Eh gradient norm : 0.0071246 Eh/α predicted -0.4076462E-03 ( -19.14%) displ. norm : 0.3812230 α lambda -0.5255649E-03 maximum displ.: 0.1491574 α in ANC's #16, #6, #18, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -161.7109515 -0.161711E+03 0.732E-02 0.45 0.0 T 2 -161.7108223 0.129202E-03 0.155E-01 0.46 1.0 T 3 -161.7109744 -0.152091E-03 0.536E-02 0.45 1.0 T 4 -161.7109789 -0.449927E-05 0.409E-02 0.45 1.0 T 5 -161.7109827 -0.380945E-05 0.189E-02 0.45 1.0 T 6 -161.7109866 -0.395395E-05 0.446E-03 0.45 2.4 T 7 -161.7109870 -0.397785E-06 0.138E-03 0.45 7.7 T 8 -161.7109870 -0.137743E-07 0.135E-03 0.45 7.8 T 9 -161.7109871 -0.126524E-07 0.504E-04 0.45 20.9 T 10 -161.7109871 0.330743E-09 0.438E-04 0.45 24.1 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.040 sec * total energy : -159.7351787 Eh change -0.3738722E-03 Eh gradient norm : 0.0067625 Eh/α predicted -0.3009730E-03 ( -19.50%) displ. norm : 0.3562347 α lambda -0.4184739E-03 maximum displ.: 0.1364739 α in ANC's #6, #16, #1, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -161.7127297 -0.161713E+03 0.694E-02 0.47 0.0 T 2 -161.7126420 0.877391E-04 0.151E-01 0.47 1.0 T 3 -161.7127517 -0.109749E-03 0.454E-02 0.47 1.0 T 4 -161.7127495 0.219320E-05 0.498E-02 0.46 1.0 T 5 -161.7127548 -0.523442E-05 0.120E-02 0.47 1.0 T 6 -161.7127622 -0.747175E-05 0.386E-03 0.47 2.7 T 7 -161.7127628 -0.576771E-06 0.280E-03 0.47 3.8 T 8 -161.7127629 -0.735547E-07 0.125E-03 0.47 8.4 T 9 -161.7127629 -0.268811E-07 0.808E-04 0.47 13.0 T 10 -161.7127629 -0.163301E-07 0.432E-04 0.47 24.4 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.040 sec * total energy : -159.7354772 Eh change -0.2984651E-03 Eh gradient norm : 0.0058713 Eh/α predicted -0.2357903E-03 ( -21.00%) displ. norm : 0.3182971 α lambda -0.3153037E-03 maximum displ.: 0.1323441 α in ANC's #6, #5, #1, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -161.7152267 -0.161715E+03 0.477E-02 0.48 0.0 T 2 -161.7152302 -0.347543E-05 0.371E-02 0.49 1.0 T 3 -161.7152355 -0.531423E-05 0.326E-02 0.48 1.0 T 4 -161.7152360 -0.488176E-06 0.202E-02 0.48 1.0 T 5 -161.7152402 -0.424048E-05 0.180E-02 0.48 1.0 T 6 -161.7152422 -0.200209E-05 0.376E-03 0.48 2.8 T 7 -161.7152423 -0.919974E-07 0.173E-03 0.48 6.1 T 8 -161.7152424 -0.405162E-07 0.847E-04 0.48 12.4 T 9 -161.7152424 -0.477792E-08 0.496E-04 0.48 21.2 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.040 sec * total energy : -159.7357029 Eh change -0.2257191E-03 Eh gradient norm : 0.0045624 Eh/α predicted -0.1736249E-03 ( -23.08%) displ. norm : 0.2939173 α lambda -0.2289539E-03 maximum displ.: 0.1266304 α in ANC's #6, #5, #1, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -161.7165137 -0.161717E+03 0.479E-02 0.49 0.0 T 2 -161.7164960 0.176588E-04 0.748E-02 0.50 1.0 T 3 -161.7165221 -0.260509E-04 0.382E-02 0.49 1.0 T 4 -161.7165162 0.594196E-05 0.386E-02 0.49 1.0 T 5 -161.7165251 -0.899284E-05 0.115E-02 0.49 1.0 T 6 -161.7165281 -0.294204E-05 0.277E-03 0.50 3.8 T 7 -161.7165283 -0.173748E-06 0.163E-03 0.49 6.5 T 8 -161.7165283 -0.583314E-07 0.941E-04 0.49 11.2 T 9 -161.7165283 -0.542772E-08 0.611E-04 0.49 17.2 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.040 sec * total energy : -159.7358748 Eh change -0.1718797E-03 Eh gradient norm : 0.0053466 Eh/α predicted -0.1243985E-03 ( -27.62%) displ. norm : 0.3099274 α lambda -0.2211455E-03 maximum displ.: 0.1359276 α in ANC's #6, #5, #1, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -161.7162268 -0.161716E+03 0.512E-02 0.50 0.0 T 2 -161.7162183 0.851235E-05 0.583E-02 0.51 1.0 T 3 -161.7162344 -0.161301E-04 0.343E-02 0.50 1.0 T 4 -161.7162180 0.164543E-04 0.607E-02 0.50 1.0 T 5 -161.7162370 -0.190491E-04 0.757E-03 0.50 1.4 T 6 -161.7162386 -0.162439E-05 0.417E-03 0.51 2.5 T 7 -161.7162389 -0.228280E-06 0.148E-03 0.51 7.1 T 8 -161.7162389 -0.211949E-07 0.833E-04 0.51 12.6 T 9 -161.7162389 0.211998E-08 0.559E-04 0.51 18.9 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.040 sec * total energy : -159.7360445 Eh change -0.1696771E-03 Eh gradient norm : 0.0052551 Eh/α predicted -0.1211968E-03 ( -28.57%) displ. norm : 0.3361696 α lambda -0.2332405E-03 maximum displ.: 0.1487948 α in ANC's #6, #5, #1, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -161.7151684 -0.161715E+03 0.586E-02 0.51 0.0 T 2 -161.7151511 0.172575E-04 0.796E-02 0.51 1.0 T 3 -161.7151690 -0.178588E-04 0.441E-02 0.51 1.0 T 4 -161.7151616 0.738295E-05 0.589E-02 0.51 1.0 T 5 -161.7151759 -0.143151E-04 0.759E-03 0.51 1.4 T 6 -161.7151767 -0.802601E-06 0.329E-03 0.51 3.2 T 7 -161.7151768 -0.523649E-07 0.922E-04 0.51 11.4 T 8 -161.7151768 -0.134695E-07 0.601E-04 0.51 17.5 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.040 sec * total energy : -159.7362297 Eh change -0.1852440E-03 Eh gradient norm : 0.0049142 Eh/α predicted -0.1298000E-03 ( -29.93%) displ. norm : 0.4394093 α lambda -0.2790125E-03 maximum displ.: 0.1995622 α in ANC's #6, #5, #1, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -161.7121637 -0.161712E+03 0.792E-02 0.51 0.0 T 2 -161.7121037 0.600324E-04 0.130E-01 0.52 1.0 T 3 -161.7121630 -0.593284E-04 0.649E-02 0.51 1.0 T 4 -161.7121687 -0.564395E-05 0.581E-02 0.51 1.0 T 5 -161.7121791 -0.104160E-04 0.131E-02 0.51 1.0 T 6 -161.7121804 -0.132281E-05 0.365E-03 0.51 2.9 T 7 -161.7121805 -0.984699E-07 0.129E-03 0.51 8.2 T 8 -161.7121805 -0.272289E-07 0.102E-03 0.51 10.4 T 9 -161.7121805 -0.204275E-08 0.520E-04 0.51 20.3 T 10 -161.7121805 -0.163178E-08 0.284E-04 0.51 37.1 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.040 sec * total energy : -159.7364537 Eh change -0.2239774E-03 Eh gradient norm : 0.0058538 Eh/α predicted -0.1664436E-03 ( -25.69%) displ. norm : 0.4851437 α lambda -0.3230037E-03 maximum displ.: 0.2212733 α in ANC's #6, #5, #1, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -161.7110513 -0.161711E+03 0.848E-02 0.51 0.0 T 2 -161.7110115 0.397172E-04 0.124E-01 0.50 1.0 T 3 -161.7110555 -0.439471E-04 0.622E-02 0.51 1.0 T 4 -161.7110461 0.941963E-05 0.735E-02 0.51 1.0 T 5 -161.7110663 -0.202388E-04 0.219E-02 0.51 1.0 T 6 -161.7110698 -0.351106E-05 0.428E-03 0.50 2.5 T 7 -161.7110700 -0.167100E-06 0.209E-03 0.51 5.1 T 8 -161.7110700 -0.472191E-07 0.119E-03 0.51 8.9 T 9 -161.7110700 -0.107230E-07 0.624E-04 0.51 16.9 T 10 -161.7110700 -0.171920E-08 0.451E-04 0.51 23.4 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.040 sec * total energy : -159.7367036 Eh change -0.2499406E-03 Eh gradient norm : 0.0061946 Eh/α predicted -0.1995149E-03 ( -20.18%) displ. norm : 0.5155308 α lambda -0.3077892E-03 maximum displ.: 0.2483511 α in ANC's #6, #5, #1, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -161.7090924 -0.161709E+03 0.817E-02 0.51 0.0 T 2 -161.7090682 0.242211E-04 0.110E-01 0.50 1.0 T 3 -161.7091016 -0.334572E-04 0.526E-02 0.51 1.0 T 4 -161.7090799 0.217203E-04 0.802E-02 0.51 1.0 T 5 -161.7091054 -0.254549E-04 0.255E-02 0.50 1.0 T 6 -161.7091096 -0.427923E-05 0.405E-03 0.50 2.6 T 7 -161.7091099 -0.228326E-06 0.198E-03 0.50 5.3 T 8 -161.7091099 -0.434766E-07 0.106E-03 0.51 9.9 T 9 -161.7091099 0.722196E-09 0.717E-04 0.51 14.7 T 10 -161.7091099 -0.635291E-08 0.448E-04 0.51 23.5 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.040 sec * total energy : -159.7369316 Eh change -0.2279522E-03 Eh gradient norm : 0.0082405 Eh/α predicted -0.1947959E-03 ( -14.55%) displ. norm : 0.4546768 α lambda -0.4256956E-03 maximum displ.: 0.2112480 α in ANC's #6, #5, #1, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -161.7157732 -0.161716E+03 0.973E-02 0.51 0.0 T 2 -161.7156428 0.130464E-03 0.184E-01 0.49 1.0 T 3 -161.7157927 -0.149893E-03 0.731E-02 0.50 1.0 T 4 -161.7158083 -0.156094E-04 0.534E-02 0.50 1.0 T 5 -161.7158111 -0.282124E-05 0.290E-02 0.50 1.0 T 6 -161.7158175 -0.644573E-05 0.611E-03 0.50 1.7 T 7 -161.7158180 -0.447045E-06 0.362E-03 0.50 2.9 T 8 -161.7158181 -0.954908E-07 0.133E-03 0.50 7.9 T 9 -161.7158181 -0.107158E-08 0.101E-03 0.50 10.5 T 10 -161.7158181 -0.191741E-07 0.444E-04 0.50 23.7 T 11 -161.7158181 -0.157723E-08 0.178E-04 0.50 59.3 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.040 sec * total energy : -159.7370627 Eh change -0.1311356E-03 Eh gradient norm : 0.0104281 Eh/α predicted -0.2568507E-03 ( 95.87%) displ. norm : 0.4236411 α lambda -0.4369685E-03 maximum displ.: 0.2089697 α in ANC's #6, #5, #1, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -161.7135390 -0.161714E+03 0.666E-02 0.50 0.0 T 2 -161.7134754 0.636487E-04 0.124E-01 0.49 1.0 T 3 -161.7135428 -0.674593E-04 0.551E-02 0.50 1.0 T 4 -161.7135465 -0.366591E-05 0.436E-02 0.50 1.0 T 5 -161.7135541 -0.763415E-05 0.133E-02 0.50 1.0 T 6 -161.7135552 -0.109425E-05 0.481E-03 0.50 2.2 T 7 -161.7135554 -0.121330E-06 0.156E-03 0.50 6.8 T 8 -161.7135554 -0.310442E-07 0.107E-03 0.50 9.8 T 9 -161.7135554 -0.632241E-08 0.401E-04 0.50 26.3 T 10 -161.7135554 -0.128247E-08 0.280E-04 0.50 37.7 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.040 sec * total energy : -159.7373167 Eh change -0.2539757E-03 Eh gradient norm : 0.0087352 Eh/α predicted -0.2576985E-03 ( 1.47%) displ. norm : 0.3291298 α lambda -0.2059019E-03 maximum displ.: 0.1731732 α in ANC's #6, #5, #1, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -161.7123672 -0.161712E+03 0.556E-02 0.50 0.0 T 2 -161.7123159 0.513125E-04 0.109E-01 0.51 1.0 T 3 -161.7123696 -0.537115E-04 0.467E-02 0.51 1.0 T 4 -161.7123748 -0.515166E-05 0.320E-02 0.50 1.0 T 5 -161.7123784 -0.358485E-05 0.117E-02 0.50 1.0 T 6 -161.7123791 -0.683115E-06 0.310E-03 0.50 3.4 T 7 -161.7123792 -0.953745E-07 0.114E-03 0.51 9.2 T 8 -161.7123792 -0.171470E-07 0.810E-04 0.51 13.0 T 9 -161.7123792 -0.109526E-08 0.390E-04 0.51 27.0 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.040 sec * total energy : -159.7374815 Eh change -0.1647982E-03 Eh gradient norm : 0.0091723 Eh/α predicted -0.1141061E-03 ( -30.76%) displ. norm : 0.4323743 α lambda -0.3824448E-03 maximum displ.: 0.2274734 α in ANC's #6, #1, #5, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -161.7155770 -0.161716E+03 0.107E-01 0.52 0.0 T 2 -161.7150895 0.487525E-03 0.313E-01 0.52 1.0 T 3 -161.7156076 -0.518067E-03 0.731E-02 0.52 1.0 T 4 -161.7156243 -0.167641E-04 0.392E-02 0.52 1.0 T 5 -161.7156246 -0.247749E-06 0.253E-02 0.52 1.0 T 6 -161.7156275 -0.289080E-05 0.576E-03 0.52 1.8 T 7 -161.7156277 -0.247609E-06 0.330E-03 0.52 3.2 T 8 -161.7156278 -0.106251E-06 0.128E-03 0.52 8.2 T 9 -161.7156278 0.451161E-08 0.113E-03 0.52 9.3 T 10 -161.7156278 -0.189608E-07 0.481E-04 0.52 21.9 T 11 -161.7156278 -0.156837E-08 0.334E-04 0.52 31.5 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.040 sec * total energy : -159.7377379 Eh change -0.2564437E-03 Eh gradient norm : 0.0060116 Eh/α predicted -0.2269724E-03 ( -11.49%) displ. norm : 0.6819818 α lambda -0.2925986E-03 maximum displ.: 0.3492242 α in ANC's #6, #1, #5, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -161.7121135 -0.161712E+03 0.128E-01 0.52 0.0 T 2 -161.7115836 0.529815E-03 0.331E-01 0.51 1.0 T 3 -161.7121395 -0.555865E-03 0.939E-02 0.52 1.0 T 4 -161.7121647 -0.252317E-04 0.583E-02 0.52 1.0 T 5 -161.7121685 -0.375306E-05 0.431E-02 0.52 1.0 T 6 -161.7121747 -0.623132E-05 0.401E-03 0.52 2.6 T 7 -161.7121750 -0.321899E-06 0.305E-03 0.52 3.5 T 8 -161.7121751 -0.548889E-07 0.128E-03 0.52 8.2 T 9 -161.7121751 -0.151448E-07 0.538E-04 0.52 19.6 T 10 -161.7121751 -0.151800E-09 0.335E-04 0.52 31.4 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.040 sec * total energy : -159.7379492 Eh change -0.2112761E-03 Eh gradient norm : 0.0087234 Eh/α predicted -0.2143454E-03 ( 1.45%) displ. norm : 0.4754794 α lambda -0.2927350E-03 maximum displ.: 0.2327014 α in ANC's #6, #1, #5, ... * RMSD in coord.: 0.6667763 α energy gain -0.2002767E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9879722255867016E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010054 0.010188 0.010253 0.010309 0.010521 0.010735 0.010814 0.010929 0.010995 0.011341 0.011541 Highest eigenvalues 2.161360 2.171427 2.179694 2.294726 2.327346 2.328251 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -161.7138713 -0.161714E+03 0.105E-01 0.52 0.0 T 2 -161.7134191 0.452182E-03 0.303E-01 0.52 1.0 T 3 -161.7138960 -0.476870E-03 0.727E-02 0.52 1.0 T 4 -161.7139131 -0.170900E-04 0.396E-02 0.52 1.0 T 5 -161.7139129 0.172672E-06 0.325E-02 0.52 1.0 T 6 -161.7139167 -0.380160E-05 0.400E-03 0.52 2.6 T 7 -161.7139169 -0.221793E-06 0.331E-03 0.52 3.2 T 8 -161.7139170 -0.334484E-07 0.986E-04 0.52 10.7 T 9 -161.7139170 -0.138243E-07 0.446E-04 0.52 23.6 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.040 sec * total energy : -159.7381804 Eh change -0.2311467E-03 Eh gradient norm : 0.0056433 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0765011 α lambda -0.1349219E-03 maximum displ.: 0.0397651 α in ANC's #14, #4, #15, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -161.7158111 -0.161716E+03 0.171E-02 0.52 0.0 T 2 -161.7158108 0.309961E-06 0.189E-02 0.52 1.0 T 3 -161.7158119 -0.106546E-05 0.112E-02 0.52 1.0 T 4 -161.7158112 0.682741E-06 0.144E-02 0.52 1.0 T 5 -161.7158119 -0.750191E-06 0.626E-03 0.52 1.7 T 6 -161.7158122 -0.248775E-06 0.157E-03 0.52 6.7 T 7 -161.7158122 -0.174168E-07 0.577E-04 0.52 18.3 T 8 -161.7158122 -0.364071E-08 0.387E-04 0.52 27.3 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.040 sec * total energy : -159.7382928 Eh change -0.1124365E-03 Eh gradient norm : 0.0025963 Eh/α predicted -0.6789680E-04 ( -39.61%) displ. norm : 0.2682656 α lambda -0.3011912E-03 maximum displ.: 0.1463180 α in ANC's #14, #4, #15, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -161.7172275 -0.161717E+03 0.529E-02 0.52 0.0 T 2 -161.7172172 0.103666E-04 0.703E-02 0.52 1.0 T 3 -161.7172308 -0.135938E-04 0.358E-02 0.52 1.0 T 4 -161.7172214 0.932535E-05 0.533E-02 0.52 1.0 T 5 -161.7172319 -0.104200E-04 0.188E-02 0.52 1.0 T 6 -161.7172345 -0.264223E-05 0.364E-03 0.52 2.9 T 7 -161.7172346 -0.107371E-06 0.156E-03 0.52 6.7 T 8 -161.7172346 -0.180619E-07 0.109E-03 0.52 9.7 T 9 -161.7172346 -0.450962E-08 0.626E-04 0.52 16.8 T 10 -161.7172346 -0.213765E-08 0.466E-04 0.52 22.6 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.040 sec * total energy : -159.7385080 Eh change -0.2151676E-03 Eh gradient norm : 0.0042364 Eh/α predicted -0.1614400E-03 ( -24.97%) displ. norm : 0.2724932 α lambda -0.1844322E-03 maximum displ.: 0.1450829 α in ANC's #14, #4, #15, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -161.7157168 -0.161716E+03 0.510E-02 0.51 0.0 T 2 -161.7157041 0.126867E-04 0.778E-02 0.52 1.0 T 3 -161.7157208 -0.166707E-04 0.276E-02 0.51 1.0 T 4 -161.7157100 0.107366E-04 0.388E-02 0.51 1.0 T 5 -161.7157208 -0.107290E-04 0.145E-02 0.51 1.0 T 6 -161.7157221 -0.134347E-05 0.252E-03 0.52 4.2 T 7 -161.7157222 -0.808262E-07 0.121E-03 0.52 8.7 T 8 -161.7157222 -0.684136E-08 0.878E-04 0.52 12.0 T 9 -161.7157222 0.450200E-10 0.562E-04 0.52 18.8 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.040 sec * total energy : -159.7386301 Eh change -0.1221614E-03 Eh gradient norm : 0.0080136 Eh/α predicted -0.9906466E-04 ( -18.91%) displ. norm : 0.1935072 α lambda -0.1667174E-03 maximum displ.: 0.1163535 α in ANC's #4, #14, #1, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -161.7150444 -0.161715E+03 0.354E-02 0.51 0.0 T 2 -161.7150313 0.131677E-04 0.637E-02 0.51 1.0 T 3 -161.7150454 -0.140975E-04 0.268E-02 0.51 1.0 T 4 -161.7150451 0.295358E-06 0.269E-02 0.51 1.0 T 5 -161.7150478 -0.267908E-05 0.109E-02 0.51 1.0 T 6 -161.7150484 -0.591819E-06 0.180E-03 0.51 5.8 T 7 -161.7150484 -0.507577E-07 0.867E-04 0.51 12.2 T 8 -161.7150484 -0.666216E-08 0.497E-04 0.51 21.2 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.040 sec * total energy : -159.7387679 Eh change -0.1377644E-03 Eh gradient norm : 0.0060317 Eh/α predicted -0.8648035E-04 ( -37.23%) displ. norm : 0.3096505 α lambda -0.2558623E-03 maximum displ.: 0.2008216 α in ANC's #4, #14, #1, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -161.7149300 -0.161715E+03 0.651E-02 0.51 0.0 T 2 -161.7148195 0.110453E-03 0.159E-01 0.51 1.0 T 3 -161.7149363 -0.116770E-03 0.479E-02 0.51 1.0 T 4 -161.7149434 -0.708129E-05 0.301E-02 0.51 1.0 T 5 -161.7149448 -0.143890E-05 0.149E-02 0.51 1.0 T 6 -161.7149459 -0.111627E-05 0.348E-03 0.51 3.0 T 7 -161.7149460 -0.996407E-07 0.218E-03 0.51 4.8 T 8 -161.7149461 -0.337339E-07 0.808E-04 0.51 13.0 T 9 -161.7149461 -0.423293E-08 0.427E-04 0.51 24.7 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.040 sec * total energy : -159.7389655 Eh change -0.1976252E-03 Eh gradient norm : 0.0036098 Eh/α predicted -0.1402018E-03 ( -29.06%) displ. norm : 0.4421527 α lambda -0.2426197E-03 maximum displ.: 0.2822842 α in ANC's #4, #14, #1, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -161.7124579 -0.161712E+03 0.949E-02 0.51 0.0 T 2 -161.7122458 0.212083E-03 0.221E-01 0.51 1.0 T 3 -161.7124665 -0.220680E-03 0.729E-02 0.51 1.0 T 4 -161.7124839 -0.174684E-04 0.428E-02 0.51 1.0 T 5 -161.7124876 -0.362907E-05 0.209E-02 0.51 1.0 T 6 -161.7124894 -0.188739E-05 0.441E-03 0.51 2.4 T 7 -161.7124896 -0.120996E-06 0.260E-03 0.51 4.1 T 8 -161.7124896 -0.469478E-07 0.950E-04 0.51 11.1 T 9 -161.7124896 -0.813336E-08 0.468E-04 0.51 22.5 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.040 sec * total energy : -159.7391156 Eh change -0.1500715E-03 Eh gradient norm : 0.0092831 Eh/α predicted -0.1450281E-03 ( -3.36%) displ. norm : 0.3553436 α lambda -0.3385354E-03 maximum displ.: 0.2528172 α in ANC's #4, #14, #1, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -161.7155821 -0.161716E+03 0.105E-01 0.52 0.0 T 2 -161.7152183 0.363765E-03 0.276E-01 0.51 1.0 T 3 -161.7156024 -0.384089E-03 0.816E-02 0.51 1.0 T 4 -161.7156284 -0.259951E-04 0.328E-02 0.52 1.0 T 5 -161.7156274 0.101303E-05 0.311E-02 0.52 1.0 T 6 -161.7156308 -0.337856E-05 0.466E-03 0.52 2.3 T 7 -161.7156309 -0.173396E-06 0.331E-03 0.52 3.2 T 8 -161.7156310 -0.447086E-07 0.961E-04 0.52 11.0 T 9 -161.7156310 -0.457285E-08 0.640E-04 0.52 16.5 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.040 sec * total energy : -159.7393015 Eh change -0.1859539E-03 Eh gradient norm : 0.0061431 Eh/α predicted -0.1906509E-03 ( 2.53%) displ. norm : 0.4072461 α lambda -0.2115080E-03 maximum displ.: 0.2863948 α in ANC's #4, #14, #1, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -161.7141213 -0.161714E+03 0.895E-02 0.52 0.0 T 2 -161.7138793 0.242006E-03 0.227E-01 0.51 1.0 T 3 -161.7141333 -0.253994E-03 0.646E-02 0.52 1.0 T 4 -161.7141473 -0.140202E-04 0.368E-02 0.52 1.0 T 5 -161.7141501 -0.285738E-05 0.192E-02 0.52 1.0 T 6 -161.7141516 -0.145367E-05 0.293E-03 0.52 3.6 T 7 -161.7141516 -0.151446E-07 0.265E-03 0.52 4.0 T 8 -161.7141517 -0.100061E-06 0.980E-04 0.52 10.8 T 9 -161.7141517 0.159645E-08 0.648E-04 0.52 16.3 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.040 sec * total energy : -159.7394521 Eh change -0.1505391E-03 Eh gradient norm : 0.0071932 Eh/α predicted -0.1232989E-03 ( -18.10%) displ. norm : 0.3557020 α lambda -0.2528155E-03 maximum displ.: 0.2603564 α in ANC's #4, #14, #1, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -161.7158259 -0.161716E+03 0.899E-02 0.52 0.0 T 2 -161.7155213 0.304547E-03 0.257E-01 0.51 1.0 T 3 -161.7158458 -0.324460E-03 0.551E-02 0.52 1.0 T 4 -161.7158539 -0.812847E-05 0.386E-02 0.52 1.0 T 5 -161.7158558 -0.186260E-05 0.326E-02 0.52 1.0 T 6 -161.7158591 -0.337090E-05 0.260E-03 0.52 4.1 T 7 -161.7158592 -0.106316E-06 0.173E-03 0.52 6.1 T 8 -161.7158593 -0.261775E-07 0.106E-03 0.52 10.0 T 9 -161.7158593 -0.223537E-09 0.523E-04 0.52 20.1 T 10 -161.7158593 -0.384722E-08 0.338E-04 0.52 31.2 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.040 sec * total energy : -159.7396523 Eh change -0.2002036E-03 Eh gradient norm : 0.0066949 Eh/α predicted -0.1424035E-03 ( -28.87%) displ. norm : 0.4474486 α lambda -0.3240514E-03 maximum displ.: 0.3234482 α in ANC's #4, #1, #10, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -161.7180155 -0.161718E+03 0.121E-01 0.52 0.0 T 2 -161.7175712 0.444271E-03 0.323E-01 0.51 1.0 T 3 -161.7180463 -0.475111E-03 0.780E-02 0.52 1.0 T 4 -161.7180642 -0.179333E-04 0.520E-02 0.52 1.0 T 5 -161.7180670 -0.275031E-05 0.462E-02 0.52 1.0 T 6 -161.7180743 -0.731055E-05 0.438E-03 0.52 2.4 T 7 -161.7180746 -0.262121E-06 0.231E-03 0.52 4.6 T 8 -161.7180746 -0.392914E-07 0.123E-03 0.52 8.6 T 9 -161.7180746 -0.396375E-08 0.625E-04 0.52 16.9 T 10 -161.7180746 -0.394903E-08 0.339E-04 0.52 31.1 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.040 sec * total energy : -159.7398896 Eh change -0.2373285E-03 Eh gradient norm : 0.0050887 Eh/α predicted -0.1944702E-03 ( -18.06%) displ. norm : 0.6429784 α lambda -0.2640662E-03 maximum displ.: 0.4794341 α in ANC's #4, #1, #14, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -161.7139939 -0.161714E+03 0.158E-01 0.51 0.0 T 2 -161.7132231 0.770765E-03 0.420E-01 0.50 1.0 T 3 -161.7140415 -0.818371E-03 0.108E-01 0.51 1.0 T 4 -161.7140788 -0.373226E-04 0.667E-02 0.51 1.0 T 5 -161.7140790 -0.174552E-06 0.709E-02 0.51 1.0 T 6 -161.7140958 -0.167923E-04 0.609E-03 0.51 1.7 T 7 -161.7140961 -0.350572E-06 0.475E-03 0.51 2.2 T 8 -161.7140962 -0.650720E-07 0.146E-03 0.51 7.2 T 9 -161.7140962 -0.163941E-07 0.761E-04 0.51 13.9 T 10 -161.7140962 -0.446926E-08 0.607E-04 0.51 17.4 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.040 sec * total energy : -159.7400536 Eh change -0.1639772E-03 Eh gradient norm : 0.0101878 Eh/α predicted -0.1866186E-03 ( 13.81%) displ. norm : 0.4501321 α lambda -0.3796266E-03 maximum displ.: 0.3180304 α in ANC's #4, #7, #1, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -161.7163381 -0.161716E+03 0.112E-01 0.50 0.0 T 2 -161.7159364 0.401682E-03 0.316E-01 0.50 1.0 T 3 -161.7163655 -0.429097E-03 0.616E-02 0.50 1.0 T 4 -161.7163618 0.371504E-05 0.681E-02 0.50 1.0 T 5 -161.7163751 -0.133160E-04 0.366E-02 0.50 1.0 T 6 -161.7163836 -0.851428E-05 0.612E-03 0.50 1.7 T 7 -161.7163839 -0.257121E-06 0.405E-03 0.50 2.6 T 8 -161.7163839 -0.666460E-07 0.111E-03 0.50 9.5 T 9 -161.7163840 -0.139898E-07 0.727E-04 0.50 14.5 T 10 -161.7163840 -0.382181E-08 0.461E-04 0.50 22.9 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.040 sec * total energy : -159.7402708 Eh change -0.2171922E-03 Eh gradient norm : 0.0055833 Eh/α predicted -0.2282758E-03 ( 5.10%) displ. norm : 0.5148191 α lambda -0.2496430E-03 maximum displ.: 0.3941058 α in ANC's #4, #1, #2, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -161.7140717 -0.161714E+03 0.961E-02 0.50 0.0 T 2 -161.7139168 0.154908E-03 0.201E-01 0.50 1.0 T 3 -161.7140807 -0.163942E-03 0.726E-02 0.50 1.0 T 4 -161.7140877 -0.692635E-05 0.573E-02 0.50 1.0 T 5 -161.7140897 -0.201877E-05 0.575E-02 0.50 1.0 T 6 -161.7141027 -0.129920E-04 0.452E-03 0.50 2.3 T 7 -161.7141029 -0.278412E-06 0.349E-03 0.50 3.0 T 8 -161.7141030 -0.170565E-07 0.147E-03 0.50 7.2 T 9 -161.7141030 -0.142089E-07 0.957E-04 0.50 11.0 T 10 -161.7141030 -0.966742E-08 0.530E-04 0.50 19.9 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.040 sec * total energy : -159.7404571 Eh change -0.1863164E-03 Eh gradient norm : 0.0055776 Eh/α predicted -0.1579071E-03 ( -15.25%) displ. norm : 0.5079837 α lambda -0.2797554E-03 maximum displ.: 0.3989885 α in ANC's #4, #1, #2, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -161.7148634 -0.161715E+03 0.736E-02 0.50 0.0 T 2 -161.7148356 0.278345E-04 0.940E-02 0.51 1.0 T 3 -161.7148663 -0.307246E-04 0.538E-02 0.50 1.0 T 4 -161.7148444 0.219080E-04 0.821E-02 0.50 1.0 T 5 -161.7148757 -0.312915E-04 0.204E-02 0.50 1.0 T 6 -161.7148777 -0.203936E-05 0.546E-03 0.50 1.9 T 7 -161.7148779 -0.212833E-06 0.385E-03 0.50 2.7 T 8 -161.7148780 -0.488840E-07 0.131E-03 0.50 8.0 T 9 -161.7148780 -0.750299E-08 0.947E-04 0.50 11.1 T 10 -161.7148780 -0.110546E-07 0.480E-04 0.50 22.0 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.040 sec * total energy : -159.7406707 Eh change -0.2136137E-03 Eh gradient norm : 0.0060871 Eh/α predicted -0.1759753E-03 ( -17.62%) displ. norm : 0.4490591 α lambda -0.2833112E-03 maximum displ.: 0.3350100 α in ANC's #4, #2, #1, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -161.7191580 -0.161719E+03 0.818E-02 0.51 0.0 T 2 -161.7189378 0.220187E-03 0.216E-01 0.51 1.0 T 3 -161.7191722 -0.234416E-03 0.557E-02 0.51 1.0 T 4 -161.7191733 -0.105159E-05 0.539E-02 0.51 1.0 T 5 -161.7191756 -0.233019E-05 0.364E-02 0.51 1.0 T 6 -161.7191822 -0.657172E-05 0.522E-03 0.51 2.0 T 7 -161.7191827 -0.476720E-06 0.238E-03 0.51 4.4 T 8 -161.7191827 -0.594895E-07 0.115E-03 0.51 9.1 T 9 -161.7191827 -0.284726E-08 0.649E-04 0.51 16.3 T 10 -161.7191827 -0.299016E-08 0.426E-04 0.51 24.7 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.040 sec * total energy : -159.7408525 Eh change -0.1817698E-03 Eh gradient norm : 0.0072544 Eh/α predicted -0.1702248E-03 ( -6.35%) displ. norm : 0.6803216 α lambda -0.2879503E-03 maximum displ.: 0.5307984 α in ANC's #4, #1, #2, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -161.7144647 -0.161714E+03 0.103E-01 0.50 0.0 T 2 -161.7143774 0.873426E-04 0.157E-01 0.50 1.0 T 3 -161.7144637 -0.863629E-04 0.805E-02 0.50 1.0 T 4 -161.7144418 0.219297E-04 0.101E-01 0.50 1.0 T 5 -161.7144752 -0.333652E-04 0.571E-02 0.50 1.0 T 6 -161.7144886 -0.134350E-04 0.640E-03 0.50 1.6 T 7 -161.7144890 -0.384614E-06 0.348E-03 0.50 3.0 T 8 -161.7144890 0.260854E-08 0.180E-03 0.50 5.9 T 9 -161.7144890 -0.291160E-07 0.120E-03 0.50 8.8 T 10 -161.7144890 -0.132825E-07 0.707E-04 0.50 14.9 T 11 -161.7144890 -0.547041E-08 0.354E-04 0.50 29.8 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.040 sec * total energy : -159.7410533 Eh change -0.2007832E-03 Eh gradient norm : 0.0082491 Eh/α predicted -0.2106140E-03 ( 4.90%) displ. norm : 0.4476464 α lambda -0.2512007E-03 maximum displ.: 0.3256906 α in ANC's #4, #2, #1, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -161.7156659 -0.161716E+03 0.737E-02 0.50 0.0 T 2 -161.7155140 0.151907E-03 0.177E-01 0.50 1.0 T 3 -161.7156677 -0.153726E-03 0.586E-02 0.50 1.0 T 4 -161.7156744 -0.669300E-05 0.475E-02 0.50 1.0 T 5 -161.7156794 -0.504720E-05 0.555E-03 0.50 1.9 T 6 -161.7156802 -0.801346E-06 0.356E-03 0.50 3.0 T 7 -161.7156804 -0.163022E-06 0.225E-03 0.50 4.7 T 8 -161.7156804 -0.192419E-07 0.112E-03 0.50 9.4 T 9 -161.7156804 -0.908051E-08 0.603E-04 0.50 17.5 T 10 -161.7156804 -0.351662E-08 0.337E-04 0.50 31.2 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.040 sec * total energy : -159.7412476 Eh change -0.1943128E-03 Eh gradient norm : 0.0063022 Eh/α predicted -0.1507710E-03 ( -22.41%) displ. norm : 0.6042959 α lambda -0.2662867E-03 maximum displ.: 0.4500071 α in ANC's #4, #2, #1, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -161.7145849 -0.161715E+03 0.941E-02 0.50 0.0 T 2 -161.7143852 0.199696E-03 0.203E-01 0.50 1.0 T 3 -161.7145777 -0.192524E-03 0.855E-02 0.50 1.0 T 4 -161.7145950 -0.172992E-04 0.631E-02 0.50 1.0 T 5 -161.7146010 -0.594893E-05 0.422E-02 0.50 1.0 T 6 -161.7146073 -0.635861E-05 0.799E-03 0.50 1.3 T 7 -161.7146079 -0.546892E-06 0.278E-03 0.50 3.8 T 8 -161.7146079 -0.234252E-09 0.182E-03 0.50 5.8 T 9 -161.7146079 -0.307174E-07 0.104E-03 0.50 10.1 T 10 -161.7146079 -0.127640E-07 0.451E-04 0.50 23.4 T 11 -161.7146079 -0.266249E-08 0.217E-04 0.50 48.6 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.040 sec * total energy : -159.7414431 Eh change -0.1955124E-03 Eh gradient norm : 0.0050207 Eh/α predicted -0.1817679E-03 ( -7.03%) displ. norm : 0.6048053 α lambda -0.2099731E-03 maximum displ.: 0.4569008 α in ANC's #4, #2, #1, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -161.7150565 -0.161715E+03 0.916E-02 0.50 0.0 T 2 -161.7148384 0.218056E-03 0.208E-01 0.50 1.0 T 3 -161.7150547 -0.216244E-03 0.822E-02 0.50 1.0 T 4 -161.7150713 -0.165998E-04 0.577E-02 0.50 1.0 T 5 -161.7150719 -0.615395E-06 0.410E-02 0.50 1.0 T 6 -161.7150798 -0.794816E-05 0.106E-02 0.50 1.0 T 7 -161.7150811 -0.126108E-05 0.275E-03 0.50 3.8 T 8 -161.7150811 -0.844648E-08 0.236E-03 0.50 4.5 T 9 -161.7150812 -0.452761E-07 0.121E-03 0.50 8.7 T 10 -161.7150812 -0.188261E-07 0.327E-04 0.50 32.2 T 11 -161.7150812 -0.114156E-08 0.225E-04 0.50 46.8 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.040 sec * total energy : -159.7416083 Eh change -0.1651752E-03 Eh gradient norm : 0.0042219 Eh/α predicted -0.1433938E-03 ( -13.19%) displ. norm : 0.5853551 α lambda -0.1798137E-03 maximum displ.: 0.4430740 α in ANC's #4, #1, #2, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -161.7156722 -0.161716E+03 0.861E-02 0.49 0.0 T 2 -161.7155817 0.904541E-04 0.151E-01 0.49 1.0 T 3 -161.7156635 -0.818007E-04 0.806E-02 0.50 1.0 T 4 -161.7156719 -0.839733E-05 0.701E-02 0.50 1.0 T 5 -161.7156764 -0.452248E-05 0.585E-02 0.49 1.0 T 6 -161.7156910 -0.145760E-04 0.672E-03 0.50 1.6 T 7 -161.7156917 -0.723967E-06 0.301E-03 0.50 3.5 T 8 -161.7156918 -0.192830E-07 0.183E-03 0.50 5.8 T 9 -161.7156918 -0.213186E-07 0.113E-03 0.50 9.4 T 10 -161.7156918 -0.142074E-07 0.555E-04 0.50 19.0 T 11 -161.7156918 -0.303706E-08 0.325E-04 0.50 32.4 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.040 sec * total energy : -159.7417512 Eh change -0.1429293E-03 Eh gradient norm : 0.0043115 Eh/α predicted -0.1207181E-03 ( -15.54%) displ. norm : 0.4857136 α lambda -0.1966534E-03 maximum displ.: 0.3310383 α in ANC's #4, #11, #2, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -161.7212545 -0.161721E+03 0.730E-02 0.50 0.0 T 2 -161.7212111 0.434593E-04 0.117E-01 0.50 1.0 T 3 -161.7212601 -0.489927E-04 0.554E-02 0.50 1.0 T 4 -161.7212483 0.117354E-04 0.700E-02 0.50 1.0 T 5 -161.7212469 0.145630E-05 0.573E-02 0.50 1.0 T 6 -161.7212685 -0.215957E-04 0.955E-03 0.50 1.1 T 7 -161.7212698 -0.131285E-05 0.288E-03 0.50 3.7 T 8 -161.7212698 -0.573777E-07 0.168E-03 0.50 6.3 T 9 -161.7212698 -0.139414E-07 0.112E-03 0.50 9.4 T 10 -161.7212699 -0.128641E-07 0.560E-04 0.50 18.8 T 11 -161.7212699 -0.308671E-08 0.295E-04 0.50 35.7 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.040 sec * total energy : -159.7418679 Eh change -0.1166990E-03 Eh gradient norm : 0.0058052 Eh/α predicted -0.1215263E-03 ( 4.14%) displ. norm : 0.6954680 α lambda -0.2387069E-03 maximum displ.: 0.5222428 α in ANC's #4, #1, #2, ... * RMSD in coord.: 0.9339780 α energy gain -0.3918680E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9974330660474731E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010064 0.010172 0.010241 0.010300 0.010402 0.010647 0.010775 0.010899 0.011025 0.011171 0.011448 Highest eigenvalues 2.160856 2.172055 2.180888 2.293881 2.298732 2.308807 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -161.7142511 -0.161714E+03 0.109E-01 0.48 0.0 T 2 -161.7140814 0.169690E-03 0.201E-01 0.49 1.0 T 3 -161.7142473 -0.165897E-03 0.983E-02 0.49 1.0 T 4 -161.7142511 -0.379476E-05 0.937E-02 0.49 1.0 T 5 -161.7142506 0.428749E-06 0.823E-02 0.48 1.0 T 6 -161.7142862 -0.355236E-04 0.972E-03 0.49 1.1 T 7 -161.7142877 -0.149726E-05 0.372E-03 0.49 2.8 T 8 -161.7142877 -0.551916E-07 0.224E-03 0.49 4.7 T 9 -161.7142877 -0.226196E-07 0.181E-03 0.49 5.8 T 10 -161.7142878 -0.391055E-07 0.529E-04 0.49 19.9 T 11 -161.7142878 -0.297328E-08 0.307E-04 0.49 34.4 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.040 sec * total energy : -159.7420078 Eh change -0.1398814E-03 Eh gradient norm : 0.0068940 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0763422 α lambda -0.1488263E-03 maximum displ.: 0.0301496 α in ANC's #13, #12, #14, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -161.7173596 -0.161717E+03 0.282E-02 0.49 0.0 T 2 -161.7173126 0.470304E-04 0.970E-02 0.49 1.0 T 3 -161.7173620 -0.494440E-04 0.189E-02 0.49 1.0 T 4 -161.7173626 -0.562549E-06 0.164E-02 0.49 1.0 T 5 -161.7173622 0.432188E-06 0.143E-02 0.49 1.0 T 6 -161.7173634 -0.125738E-05 0.198E-03 0.49 5.3 T 7 -161.7173635 -0.578760E-07 0.115E-03 0.49 9.2 T 8 -161.7173635 -0.120256E-07 0.395E-04 0.49 26.7 T 9 -161.7173635 -0.168825E-08 0.266E-04 0.49 39.6 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.040 sec * total energy : -159.7421206 Eh change -0.1128233E-03 Eh gradient norm : 0.0023636 Eh/α predicted -0.7485744E-04 ( -33.65%) displ. norm : 0.1767665 α lambda -0.1702389E-03 maximum displ.: 0.0768154 α in ANC's #12, #13, #14, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -161.7200231 -0.161720E+03 0.506E-02 0.49 0.0 T 2 -161.7198969 0.126231E-03 0.164E-01 0.48 1.0 T 3 -161.7200276 -0.130655E-03 0.362E-02 0.49 1.0 T 4 -161.7200293 -0.178596E-05 0.324E-02 0.49 1.0 T 5 -161.7200301 -0.738120E-06 0.233E-02 0.49 1.0 T 6 -161.7200329 -0.284727E-05 0.286E-03 0.49 3.7 T 7 -161.7200331 -0.186527E-06 0.139E-03 0.49 7.6 T 8 -161.7200332 -0.347110E-07 0.732E-04 0.49 14.4 T 9 -161.7200332 -0.601344E-08 0.363E-04 0.49 29.0 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.040 sec * total energy : -159.7422441 Eh change -0.1235003E-03 Eh gradient norm : 0.0029619 Eh/α predicted -0.8778102E-04 ( -28.92%) displ. norm : 0.2710204 α lambda -0.1660278E-03 maximum displ.: 0.1204113 α in ANC's #13, #12, #6, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -161.7200105 -0.161720E+03 0.669E-02 0.49 0.0 T 2 -161.7198281 0.182412E-03 0.203E-01 0.48 1.0 T 3 -161.7200156 -0.187507E-03 0.443E-02 0.48 1.0 T 4 -161.7200059 0.969866E-05 0.650E-02 0.49 1.0 T 5 -161.7200215 -0.155263E-04 0.157E-02 0.48 1.0 T 6 -161.7200234 -0.198005E-05 0.402E-03 0.48 2.6 T 7 -161.7200236 -0.178741E-06 0.185E-03 0.48 5.7 T 8 -161.7200237 -0.476994E-07 0.108E-03 0.48 9.8 T 9 -161.7200237 -0.543113E-08 0.496E-04 0.48 21.3 T 10 -161.7200237 -0.129114E-08 0.354E-04 0.48 29.7 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.040 sec * total energy : -159.7423680 Eh change -0.1239294E-03 Eh gradient norm : 0.0049895 Eh/α predicted -0.8921651E-04 ( -28.01%) displ. norm : 0.3289954 α lambda -0.1699737E-03 maximum displ.: 0.1521757 α in ANC's #12, #13, #6, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -161.7180513 -0.161718E+03 0.816E-02 0.48 0.0 T 2 -161.7178794 0.171847E-03 0.220E-01 0.47 1.0 T 3 -161.7180592 -0.179726E-03 0.497E-02 0.48 1.0 T 4 -161.7180134 0.458144E-04 0.103E-01 0.48 1.0 T 5 -161.7180623 -0.489760E-04 0.263E-02 0.47 1.0 T 6 -161.7180694 -0.709304E-05 0.640E-03 0.48 1.6 T 7 -161.7180698 -0.403157E-06 0.392E-03 0.48 2.7 T 8 -161.7180700 -0.181858E-06 0.141E-03 0.48 7.5 T 9 -161.7180700 -0.151243E-07 0.860E-04 0.48 12.3 T 10 -161.7180700 -0.439695E-08 0.538E-04 0.48 19.6 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.040 sec * total energy : -159.7424840 Eh change -0.1159702E-03 Eh gradient norm : 0.0070418 Eh/α predicted -0.9419820E-04 ( -18.77%) displ. norm : 0.2747597 α lambda -0.2007337E-03 maximum displ.: 0.1310648 α in ANC's #12, #4, #7, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -161.7169691 -0.161717E+03 0.776E-02 0.47 0.0 T 2 -161.7168105 0.158625E-03 0.216E-01 0.47 1.0 T 3 -161.7169780 -0.167519E-03 0.440E-02 0.47 1.0 T 4 -161.7169370 0.410055E-04 0.945E-02 0.47 1.0 T 5 -161.7169798 -0.427504E-04 0.251E-02 0.47 1.0 T 6 -161.7169859 -0.610728E-05 0.512E-03 0.47 2.1 T 7 -161.7169862 -0.305023E-06 0.371E-03 0.47 2.8 T 8 -161.7169863 -0.162867E-06 0.999E-04 0.47 10.6 T 9 -161.7169863 -0.688175E-08 0.774E-04 0.47 13.6 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.040 sec * total energy : -159.7426446 Eh change -0.1606291E-03 Eh gradient norm : 0.0048554 Eh/α predicted -0.1079888E-03 ( -32.77%) displ. norm : 0.4118214 α lambda -0.2473218E-03 maximum displ.: 0.1946485 α in ANC's #12, #4, #7, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -161.7167462 -0.161717E+03 0.122E-01 0.46 0.0 T 2 -161.7163245 0.421720E-03 0.352E-01 0.45 1.0 T 3 -161.7167783 -0.453766E-03 0.568E-02 0.47 1.0 T 4 -161.7166724 0.105894E-03 0.144E-01 0.47 1.0 T 5 -161.7167791 -0.106770E-03 0.395E-02 0.47 1.0 T 6 -161.7167882 -0.903299E-05 0.106E-02 0.47 1.0 T 7 -161.7167894 -0.124935E-05 0.689E-03 0.47 1.5 T 8 -161.7167899 -0.535351E-06 0.196E-03 0.47 5.4 T 9 -161.7167900 -0.264815E-07 0.127E-03 0.47 8.3 T 10 -161.7167900 -0.112616E-07 0.567E-04 0.47 18.6 T 11 -161.7167900 -0.320398E-08 0.364E-04 0.47 29.0 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.040 sec * total energy : -159.7428347 Eh change -0.1900523E-03 Eh gradient norm : 0.0046506 Eh/α predicted -0.1446432E-03 ( -23.89%) displ. norm : 0.4036263 α lambda -0.1984862E-03 maximum displ.: 0.1884304 α in ANC's #4, #12, #7, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -161.7177237 -0.161718E+03 0.110E-01 0.47 0.0 T 2 -161.7173772 0.346428E-03 0.318E-01 0.45 1.0 T 3 -161.7177514 -0.374202E-03 0.480E-02 0.47 1.0 T 4 -161.7176862 0.652882E-04 0.114E-01 0.47 1.0 T 5 -161.7177450 -0.588247E-04 0.462E-02 0.47 1.0 T 6 -161.7177557 -0.107606E-04 0.827E-03 0.47 1.3 T 7 -161.7177566 -0.830411E-06 0.518E-03 0.47 2.0 T 8 -161.7177569 -0.306083E-06 0.121E-03 0.47 8.7 T 9 -161.7177569 0.117163E-08 0.113E-03 0.47 9.3 T 10 -161.7177569 -0.968222E-08 0.526E-04 0.47 20.0 T 11 -161.7177569 -0.381237E-08 0.197E-04 0.47 53.6 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.040 sec * total energy : -159.7429935 Eh change -0.1588736E-03 Eh gradient norm : 0.0047389 Eh/α predicted -0.1154154E-03 ( -27.35%) displ. norm : 0.4462400 α lambda -0.2069677E-03 maximum displ.: 0.2212393 α in ANC's #4, #12, #7, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -161.7192317 -0.161719E+03 0.108E-01 0.47 0.0 T 2 -161.7189096 0.322043E-03 0.303E-01 0.46 1.0 T 3 -161.7192584 -0.348811E-03 0.476E-02 0.47 1.0 T 4 -161.7192437 0.147326E-04 0.538E-02 0.47 1.0 T 5 -161.7192566 -0.129063E-04 0.231E-02 0.47 1.0 T 6 -161.7192620 -0.540434E-05 0.639E-03 0.47 1.6 T 7 -161.7192627 -0.706241E-06 0.357E-03 0.47 2.9 T 8 -161.7192629 -0.146702E-06 0.147E-03 0.47 7.2 T 9 -161.7192629 -0.303427E-08 0.134E-03 0.47 7.9 T 10 -161.7192629 -0.164604E-07 0.404E-04 0.47 26.1 T 11 -161.7192629 -0.158323E-08 0.305E-04 0.47 34.6 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.040 sec * total energy : -159.7431689 Eh change -0.1753201E-03 Eh gradient norm : 0.0041954 Eh/α predicted -0.1241156E-03 ( -29.21%) displ. norm : 0.5094836 α lambda -0.2597625E-03 maximum displ.: 0.2755859 α in ANC's #4, #12, #7, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -161.7228930 -0.161723E+03 0.103E-01 0.47 0.0 T 2 -161.7226617 0.231357E-03 0.251E-01 0.46 1.0 T 3 -161.7229029 -0.241255E-03 0.640E-02 0.47 1.0 T 4 -161.7228336 0.693527E-04 0.121E-01 0.47 1.0 T 5 -161.7228872 -0.536580E-04 0.710E-02 0.47 1.0 T 6 -161.7229138 -0.265429E-04 0.887E-03 0.47 1.2 T 7 -161.7229151 -0.128108E-05 0.296E-03 0.47 3.6 T 8 -161.7229152 -0.105034E-06 0.154E-03 0.47 6.9 T 9 -161.7229152 -0.107931E-07 0.133E-03 0.47 7.9 T 10 -161.7229152 -0.151668E-07 0.520E-04 0.47 20.3 T 11 -161.7229152 -0.127656E-08 0.439E-04 0.47 24.0 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.040 sec * total energy : -159.7433650 Eh change -0.1961323E-03 Eh gradient norm : 0.0053524 Eh/α predicted -0.1635974E-03 ( -16.59%) displ. norm : 0.6805084 α lambda -0.3369399E-03 maximum displ.: 0.3499302 α in ANC's #4, #12, #7, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -161.7170911 -0.161717E+03 0.126E-01 0.47 0.0 T 2 -161.7167066 0.384539E-03 0.296E-01 0.46 1.0 T 3 -161.7170976 -0.391059E-03 0.893E-02 0.47 1.0 T 4 -161.7169779 0.119668E-03 0.179E-01 0.47 1.0 T 5 -161.7170874 -0.109419E-03 0.666E-02 0.46 1.0 T 6 -161.7171215 -0.341777E-04 0.136E-02 0.46 1.0 T 7 -161.7171235 -0.196319E-05 0.591E-03 0.46 1.8 T 8 -161.7171239 -0.393082E-06 0.222E-03 0.46 4.8 T 9 -161.7171240 -0.544006E-07 0.852E-04 0.46 12.4 T 10 -161.7171240 0.130817E-08 0.781E-04 0.46 13.5 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.040 sec * total energy : -159.7433853 Eh change -0.2028207E-04 Eh gradient norm : 0.0138501 Eh/α predicted -0.2464965E-03 (1115.34%) displ. norm : 0.1399131 α lambda -0.4691221E-03 maximum displ.: 0.0568641 α in ANC's #4, #14, #13, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -161.7239300 -0.161724E+03 0.540E-02 0.46 0.0 T 2 -161.7237824 0.147601E-03 0.190E-01 0.47 1.0 T 3 -161.7239383 -0.155907E-03 0.332E-02 0.46 1.0 T 4 -161.7239373 0.105128E-05 0.335E-02 0.46 1.0 T 5 -161.7239351 0.218827E-05 0.399E-02 0.46 1.0 T 6 -161.7239426 -0.749249E-05 0.463E-03 0.46 2.3 T 7 -161.7239428 -0.232466E-06 0.272E-03 0.46 3.9 T 8 -161.7239428 -0.183684E-07 0.788E-04 0.46 13.4 T 9 -161.7239428 -0.598027E-08 0.457E-04 0.46 23.1 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.040 sec * total energy : -159.7436576 Eh change -0.2722886E-03 Eh gradient norm : 0.0049993 Eh/α predicted -0.2391553E-03 ( -12.17%) displ. norm : 0.3307189 α lambda -0.1856761E-03 maximum displ.: 0.2084985 α in ANC's #4, #12, #11, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -161.7237318 -0.161724E+03 0.598E-02 0.45 0.0 T 2 -161.7235694 0.162407E-03 0.177E-01 0.46 1.0 T 3 -161.7237382 -0.168782E-03 0.380E-02 0.46 1.0 T 4 -161.7237246 0.135899E-04 0.605E-02 0.45 1.0 T 5 -161.7237316 -0.705513E-05 0.452E-02 0.45 1.0 T 6 -161.7237418 -0.101539E-04 0.641E-03 0.45 1.6 T 7 -161.7237424 -0.572396E-06 0.236E-03 0.45 4.5 T 8 -161.7237424 -0.699989E-07 0.156E-03 0.45 6.8 T 9 -161.7237425 -0.376214E-07 0.507E-04 0.45 20.8 T 10 -161.7237425 -0.314188E-08 0.539E-04 0.45 19.6 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.040 sec * total energy : -159.7438124 Eh change -0.1548286E-03 Eh gradient norm : 0.0049578 Eh/α predicted -0.1029952E-03 ( -33.48%) displ. norm : 0.5172679 α lambda -0.3281307E-03 maximum displ.: 0.3429874 α in ANC's #4, #11, #6, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -161.7230922 -0.161723E+03 0.102E-01 0.43 0.0 T 2 -161.7226007 0.491493E-03 0.323E-01 0.46 1.0 T 3 -161.7231203 -0.519634E-03 0.601E-02 0.44 1.0 T 4 -161.7230423 0.779803E-04 0.129E-01 0.43 1.0 T 5 -161.7230806 -0.382493E-04 0.625E-02 0.42 1.0 T 6 -161.7231324 -0.518067E-04 0.959E-03 0.43 1.1 T 7 -161.7231336 -0.121941E-05 0.329E-03 0.44 3.2 T 8 -161.7231338 -0.211756E-06 0.182E-03 0.44 5.8 T 9 -161.7231339 -0.530778E-07 0.729E-04 0.44 14.5 T 10 -161.7231339 -0.575258E-08 0.639E-04 0.44 16.5 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.040 sec * total energy : -159.7440710 Eh change -0.2586434E-03 Eh gradient norm : 0.0045436 Eh/α predicted -0.2079655E-03 ( -19.59%) displ. norm : 0.5345840 α lambda -0.2673288E-03 maximum displ.: 0.3523699 α in ANC's #4, #12, #6, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -161.7178119 -0.161718E+03 0.891E-02 0.42 0.0 T 2 -161.7175986 0.213280E-03 0.198E-01 0.44 1.0 T 3 -161.7178143 -0.215724E-03 0.739E-02 0.43 1.0 T 4 -161.7177462 0.681435E-04 0.104E-01 0.41 1.0 T 5 -161.7177948 -0.485982E-04 0.627E-02 0.41 1.0 T 6 -161.7178353 -0.405021E-04 0.720E-03 0.42 1.5 T 7 -161.7178362 -0.887583E-06 0.289E-03 0.42 3.6 T 8 -161.7178362 -0.499096E-07 0.115E-03 0.42 9.2 T 9 -161.7178362 0.364673E-08 0.132E-03 0.42 8.0 T 10 -161.7178362 -0.765112E-08 0.104E-03 0.42 10.1 T 11 -161.7178363 -0.116766E-07 0.262E-04 0.42 40.2 T 12 -161.7178363 -0.113741E-08 0.261E-04 0.42 40.4 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.040 sec * total energy : -159.7442682 Eh change -0.1971887E-03 Eh gradient norm : 0.0050744 Eh/α predicted -0.1718667E-03 ( -12.84%) displ. norm : 0.3089888 α lambda -0.1653146E-03 maximum displ.: 0.2197067 α in ANC's #4, #6, #1, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -161.7190387 -0.161719E+03 0.475E-02 0.42 0.0 T 2 -161.7190280 0.106847E-04 0.525E-02 0.42 1.0 T 3 -161.7190261 0.195064E-05 0.629E-02 0.42 1.0 T 4 -161.7190195 0.663210E-05 0.553E-02 0.41 1.0 T 5 -161.7190391 -0.196358E-04 0.339E-02 0.42 1.0 T 6 -161.7190445 -0.538912E-05 0.389E-03 0.42 2.7 T 7 -161.7190447 -0.197165E-06 0.207E-03 0.42 5.1 T 8 -161.7190447 -0.266270E-07 0.631E-04 0.42 16.7 T 9 -161.7190447 -0.158786E-08 0.544E-04 0.42 19.4 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.040 sec * total energy : -159.7444065 Eh change -0.1383211E-03 Eh gradient norm : 0.0052063 Eh/α predicted -0.9054907E-04 ( -34.54%) displ. norm : 0.3378152 α lambda -0.1994169E-03 maximum displ.: 0.2445330 α in ANC's #4, #6, #1, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -161.7205954 -0.161721E+03 0.692E-02 0.42 0.0 T 2 -161.7203960 0.199377E-03 0.215E-01 0.42 1.0 T 3 -161.7205992 -0.203168E-03 0.507E-02 0.42 1.0 T 4 -161.7205904 0.884000E-05 0.648E-02 0.42 1.0 T 5 -161.7206023 -0.119000E-04 0.428E-02 0.42 1.0 T 6 -161.7206104 -0.812871E-05 0.343E-03 0.42 3.1 T 7 -161.7206105 -0.148857E-06 0.250E-03 0.42 4.2 T 8 -161.7206106 -0.402194E-07 0.705E-04 0.42 15.0 T 9 -161.7206106 -0.983562E-09 0.684E-04 0.42 15.4 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.040 sec * total energy : -159.7445724 Eh change -0.1658273E-03 Eh gradient norm : 0.0042252 Eh/α predicted -0.1110888E-03 ( -33.01%) displ. norm : 0.4111827 α lambda -0.2361975E-03 maximum displ.: 0.2988452 α in ANC's #4, #6, #1, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -161.7233438 -0.161723E+03 0.102E-01 0.42 0.0 T 2 -161.7228179 0.525885E-03 0.352E-01 0.41 1.0 T 3 -161.7233634 -0.545493E-03 0.690E-02 0.42 1.0 T 4 -161.7233577 0.566289E-05 0.732E-02 0.42 1.0 T 5 -161.7233719 -0.141499E-04 0.522E-02 0.42 1.0 T 6 -161.7233834 -0.115257E-04 0.663E-03 0.42 1.6 T 7 -161.7233838 -0.426954E-06 0.370E-03 0.42 2.9 T 8 -161.7233839 -0.858597E-07 0.106E-03 0.42 9.9 T 9 -161.7233839 -0.873735E-08 0.737E-04 0.42 14.3 T 10 -161.7233839 -0.237466E-08 0.418E-04 0.42 25.2 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.040 sec * total energy : -159.7447593 Eh change -0.1869678E-03 Eh gradient norm : 0.0044316 Eh/α predicted -0.1380663E-03 ( -26.16%) displ. norm : 0.4359732 α lambda -0.2091109E-03 maximum displ.: 0.3158090 α in ANC's #4, #6, #1, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -161.7225415 -0.161723E+03 0.121E-01 0.42 0.0 T 2 -161.7218250 0.716436E-03 0.430E-01 0.41 1.0 T 3 -161.7225795 -0.754504E-03 0.609E-02 0.42 1.0 T 4 -161.7225612 0.182780E-04 0.810E-02 0.42 1.0 T 5 -161.7225823 -0.210078E-04 0.524E-02 0.42 1.0 T 6 -161.7225944 -0.121257E-04 0.458E-03 0.42 2.3 T 7 -161.7225946 -0.212064E-06 0.466E-03 0.42 2.3 T 8 -161.7225948 -0.175346E-06 0.103E-03 0.42 10.3 T 9 -161.7225948 -0.577629E-08 0.998E-04 0.42 10.6 T 10 -161.7225948 -0.539373E-08 0.534E-04 0.42 19.7 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.040 sec * total energy : -159.7449353 Eh change -0.1759759E-03 Eh gradient norm : 0.0041924 Eh/α predicted -0.1244295E-03 ( -29.29%) displ. norm : 0.4225297 α lambda -0.2019337E-03 maximum displ.: 0.3050248 α in ANC's #4, #6, #1, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -161.7223988 -0.161722E+03 0.107E-01 0.42 0.0 T 2 -161.7218483 0.550553E-03 0.383E-01 0.41 1.0 T 3 -161.7224315 -0.583193E-03 0.452E-02 0.42 1.0 T 4 -161.7224095 0.219982E-04 0.748E-02 0.42 1.0 T 5 -161.7224242 -0.147143E-04 0.543E-02 0.42 1.0 T 6 -161.7224384 -0.142491E-04 0.431E-03 0.42 2.4 T 7 -161.7224386 -0.133134E-06 0.468E-03 0.42 2.3 T 8 -161.7224387 -0.195634E-06 0.101E-03 0.42 10.5 T 9 -161.7224387 -0.802032E-09 0.116E-03 0.42 9.1 T 10 -161.7224388 -0.112289E-07 0.427E-04 0.42 24.7 T 11 -161.7224388 -0.257671E-08 0.214E-04 0.42 49.4 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.040 sec * total energy : -159.7451174 Eh change -0.1820824E-03 Eh gradient norm : 0.0036402 Eh/α predicted -0.1189969E-03 ( -34.65%) displ. norm : 0.5524578 α lambda -0.2741011E-03 maximum displ.: 0.3934209 α in ANC's #4, #8, #6, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -161.7209677 -0.161721E+03 0.136E-01 0.41 0.0 T 2 -161.7201396 0.828102E-03 0.480E-01 0.40 1.0 T 3 -161.7210240 -0.884423E-03 0.471E-02 0.42 1.0 T 4 -161.7210024 0.215882E-04 0.707E-02 0.41 1.0 T 5 -161.7209859 0.165043E-04 0.914E-02 0.41 1.0 T 6 -161.7210305 -0.445998E-04 0.112E-02 0.41 1.0 T 7 -161.7210315 -0.965893E-06 0.570E-03 0.41 1.8 T 8 -161.7210317 -0.172628E-06 0.199E-03 0.41 5.3 T 9 -161.7210317 -0.157007E-07 0.177E-03 0.41 6.0 T 10 -161.7210317 -0.292837E-07 0.534E-04 0.41 19.7 T 11 -161.7210317 -0.334492E-08 0.377E-04 0.41 28.0 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.040 sec * total energy : -159.7453577 Eh change -0.2403229E-03 Eh gradient norm : 0.0039741 Eh/α predicted -0.1788837E-03 ( -25.57%) displ. norm : 0.6439280 α lambda -0.3165829E-03 maximum displ.: 0.4593527 α in ANC's #4, #8, #1, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -161.7208211 -0.161721E+03 0.131E-01 0.40 0.0 T 2 -161.7200224 0.798611E-03 0.455E-01 0.39 1.0 T 3 -161.7208651 -0.842673E-03 0.663E-02 0.41 1.0 T 4 -161.7208188 0.462685E-04 0.111E-01 0.40 1.0 T 5 -161.7208236 -0.474397E-05 0.887E-02 0.40 1.0 T 6 -161.7208792 -0.556388E-04 0.158E-02 0.40 1.0 T 7 -161.7208816 -0.232060E-05 0.687E-03 0.40 1.5 T 8 -161.7208819 -0.396220E-06 0.246E-03 0.40 4.3 T 9 -161.7208819 0.255085E-08 0.258E-03 0.40 4.1 T 10 -161.7208820 -0.631565E-07 0.915E-04 0.40 11.5 T 11 -161.7208820 -0.718958E-08 0.497E-04 0.40 21.2 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.040 sec * total energy : -159.7456072 Eh change -0.2494718E-03 Eh gradient norm : 0.0054343 Eh/α predicted -0.2239322E-03 ( -10.24%) displ. norm : 0.6821825 α lambda -0.2846396E-03 maximum displ.: 0.4855798 α in ANC's #4, #8, #1, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -161.7176078 -0.161718E+03 0.131E-01 0.39 0.0 T 2 -161.7170395 0.568234E-03 0.409E-01 0.40 1.0 T 3 -161.7176560 -0.616493E-03 0.609E-02 0.41 1.0 T 4 -161.7175892 0.668661E-04 0.861E-02 0.38 1.0 T 5 -161.7176241 -0.349203E-04 0.839E-02 0.39 1.0 T 6 -161.7176730 -0.489134E-04 0.241E-02 0.40 1.0 T 7 -161.7176779 -0.486913E-05 0.579E-03 0.40 1.8 T 8 -161.7176780 -0.136265E-06 0.248E-03 0.40 4.2 T 9 -161.7176781 -0.472593E-07 0.179E-03 0.40 5.9 T 10 -161.7176781 -0.306651E-07 0.736E-04 0.40 14.3 T 11 -161.7176781 -0.756756E-09 0.445E-04 0.40 23.7 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.040 sec * total energy : -159.7458011 Eh change -0.1939424E-03 Eh gradient norm : 0.0078847 Eh/α predicted -0.2085577E-03 ( 7.54%) displ. norm : 0.5040188 α lambda -0.2153889E-03 maximum displ.: 0.3637974 α in ANC's #4, #8, #1, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -161.7196134 -0.161720E+03 0.788E-02 0.39 0.0 T 2 -161.7192132 0.400190E-03 0.284E-01 0.39 1.0 T 3 -161.7196291 -0.415870E-03 0.517E-02 0.40 1.0 T 4 -161.7196152 0.138612E-04 0.765E-02 0.40 1.0 T 5 -161.7195929 0.222463E-04 0.696E-02 0.39 1.0 T 6 -161.7196381 -0.451585E-04 0.108E-02 0.40 1.0 T 7 -161.7196394 -0.126429E-05 0.342E-03 0.40 3.1 T 8 -161.7196394 -0.218595E-07 0.223E-03 0.40 4.7 T 9 -161.7196394 -0.150570E-07 0.198E-03 0.40 5.3 T 10 -161.7196394 -0.354135E-07 0.835E-04 0.40 12.6 T 11 -161.7196394 -0.749188E-08 0.291E-04 0.40 36.2 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.040 sec * total energy : -159.7459676 Eh change -0.1664687E-03 Eh gradient norm : 0.0051915 Eh/α predicted -0.1350536E-03 ( -18.87%) displ. norm : 0.5564995 α lambda -0.2054019E-03 maximum displ.: 0.4044381 α in ANC's #4, #8, #1, ... * RMSD in coord.: 0.8944793 α energy gain -0.4099724E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0020447801423714E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010078 0.010176 0.010291 0.010316 0.010399 0.010683 0.010743 0.010860 0.010943 0.011101 0.011473 Highest eigenvalues 2.162509 2.180069 2.184568 2.304824 2.308477 2.313692 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -161.7217653 -0.161722E+03 0.728E-02 0.39 0.0 T 2 -161.7216201 0.145112E-03 0.157E-01 0.40 1.0 T 3 -161.7217582 -0.138094E-03 0.749E-02 0.40 1.0 T 4 -161.7217552 0.301860E-05 0.534E-02 0.38 1.0 T 5 -161.7217692 -0.139403E-04 0.499E-02 0.39 1.0 T 6 -161.7217831 -0.139619E-04 0.974E-03 0.39 1.1 T 7 -161.7217842 -0.104285E-05 0.348E-03 0.39 3.0 T 8 -161.7217842 -0.345823E-07 0.208E-03 0.39 5.1 T 9 -161.7217842 -0.638693E-08 0.217E-03 0.39 4.8 T 10 -161.7217842 -0.404039E-07 0.829E-04 0.39 12.7 T 11 -161.7217842 -0.655510E-08 0.379E-04 0.39 27.8 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.040 sec * total energy : -159.7461309 Eh change -0.1633109E-03 Eh gradient norm : 0.0047578 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0589104 α lambda -0.7344141E-04 maximum displ.: 0.0218774 α in ANC's #17, #18, #4, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -161.7229023 -0.161723E+03 0.133E-02 0.40 0.0 T 2 -161.7228998 0.243299E-05 0.248E-02 0.39 1.0 T 3 -161.7229028 -0.292831E-05 0.126E-02 0.39 1.0 T 4 -161.7229009 0.190592E-05 0.191E-02 0.40 1.0 T 5 -161.7229026 -0.174281E-05 0.817E-03 0.40 1.3 T 6 -161.7229033 -0.712020E-06 0.289E-03 0.39 3.6 T 7 -161.7229035 -0.144552E-06 0.941E-04 0.39 11.2 T 8 -161.7229035 -0.106427E-07 0.639E-04 0.39 16.5 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.040 sec * total energy : -159.7461943 Eh change -0.6335177E-04 Eh gradient norm : 0.0018894 Eh/α predicted -0.3979483E-04 ( -37.18%) displ. norm : 0.2401300 α lambda -0.1250919E-03 maximum displ.: 0.0944225 α in ANC's #4, #17, #18, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -161.7240380 -0.161724E+03 0.490E-02 0.41 0.0 T 2 -161.7240282 0.983766E-05 0.650E-02 0.40 1.0 T 3 -161.7240214 0.674119E-05 0.718E-02 0.40 1.0 T 4 -161.7240338 -0.123394E-04 0.470E-02 0.40 1.0 T 5 -161.7240334 0.385616E-06 0.515E-02 0.40 1.0 T 6 -161.7240455 -0.121451E-04 0.645E-03 0.40 1.6 T 7 -161.7240459 -0.330930E-06 0.286E-03 0.40 3.7 T 8 -161.7240459 -0.709524E-07 0.105E-03 0.40 10.0 T 9 -161.7240459 -0.904890E-09 0.675E-04 0.40 15.6 T 10 -161.7240459 -0.225032E-08 0.472E-04 0.40 22.3 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.040 sec * total energy : -159.7462857 Eh change -0.9143787E-04 Eh gradient norm : 0.0054055 Eh/α predicted -0.6415017E-04 ( -29.84%) displ. norm : 0.0706758 α lambda -0.4772158E-04 maximum displ.: 0.0342676 α in ANC's #4, #5, #14, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -161.7237343 -0.161724E+03 0.185E-02 0.40 0.0 T 2 -161.7237182 0.160444E-04 0.636E-02 0.40 1.0 T 3 -161.7237352 -0.169324E-04 0.112E-02 0.40 1.0 T 4 -161.7237345 0.641701E-06 0.141E-02 0.40 1.0 T 5 -161.7237337 0.842879E-06 0.183E-02 0.40 1.0 T 6 -161.7237355 -0.179149E-05 0.323E-03 0.40 3.3 T 7 -161.7237356 -0.951688E-07 0.738E-04 0.40 14.3 T 8 -161.7237356 -0.848502E-09 0.392E-04 0.40 26.9 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.040 sec * total energy : -159.7463272 Eh change -0.4150262E-04 Eh gradient norm : 0.0037429 Eh/α predicted -0.2398194E-04 ( -42.22%) displ. norm : 0.2474865 α lambda -0.1390227E-03 maximum displ.: 0.1276371 α in ANC's #4, #5, #14, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -161.7223634 -0.161722E+03 0.476E-02 0.39 0.0 T 2 -161.7223030 0.603630E-04 0.122E-01 0.40 1.0 T 3 -161.7223640 -0.609281E-04 0.414E-02 0.40 1.0 T 4 -161.7223588 0.515645E-05 0.482E-02 0.40 1.0 T 5 -161.7223558 0.299740E-05 0.538E-02 0.40 1.0 T 6 -161.7223702 -0.143585E-04 0.503E-03 0.40 2.1 T 7 -161.7223706 -0.376885E-06 0.194E-03 0.40 5.4 T 8 -161.7223706 -0.327341E-07 0.927E-04 0.40 11.4 T 9 -161.7223706 -0.592109E-08 0.519E-04 0.40 20.3 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.040 sec * total energy : -159.7464243 Eh change -0.9709200E-04 Eh gradient norm : 0.0020001 Eh/α predicted -0.7376952E-04 ( -24.02%) displ. norm : 0.2422867 α lambda -0.7841947E-04 maximum displ.: 0.1277232 α in ANC's #4, #5, #14, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -161.7214968 -0.161721E+03 0.459E-02 0.39 0.0 T 2 -161.7214304 0.664206E-04 0.131E-01 0.40 1.0 T 3 -161.7214990 -0.686194E-04 0.334E-02 0.40 1.0 T 4 -161.7214874 0.116045E-04 0.534E-02 0.39 1.0 T 5 -161.7214951 -0.776740E-05 0.385E-02 0.40 1.0 T 6 -161.7215026 -0.743556E-05 0.633E-03 0.40 1.7 T 7 -161.7215030 -0.424035E-06 0.142E-03 0.40 7.4 T 8 -161.7215030 -0.790317E-08 0.915E-04 0.40 11.5 T 9 -161.7215030 0.373177E-10 0.716E-04 0.40 14.7 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.040 sec * total energy : -159.7464847 Eh change -0.6041666E-04 Eh gradient norm : 0.0032929 Eh/α predicted -0.4151494E-04 ( -31.29%) displ. norm : 0.2494477 α lambda -0.8413489E-04 maximum displ.: 0.1374566 α in ANC's #4, #5, #14, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -161.7221643 -0.161722E+03 0.414E-02 0.39 0.0 T 2 -161.7221277 0.366428E-04 0.911E-02 0.40 1.0 T 3 -161.7221591 -0.314286E-04 0.464E-02 0.40 1.0 T 4 -161.7221615 -0.244491E-05 0.407E-02 0.40 1.0 T 5 -161.7221594 0.208494E-05 0.461E-02 0.40 1.0 T 6 -161.7221689 -0.945700E-05 0.377E-03 0.40 2.8 T 7 -161.7221692 -0.249146E-06 0.210E-03 0.40 5.0 T 8 -161.7221692 -0.276031E-07 0.717E-04 0.40 14.7 T 9 -161.7221692 -0.121670E-08 0.584E-04 0.40 18.0 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.040 sec * total energy : -159.7465540 Eh change -0.6928103E-04 Eh gradient norm : 0.0031259 Eh/α predicted -0.4468679E-04 ( -35.50%) displ. norm : 0.3239945 α lambda -0.9860483E-04 maximum displ.: 0.1819362 α in ANC's #4, #5, #7, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -161.7226728 -0.161723E+03 0.494E-02 0.39 0.0 T 2 -161.7226250 0.478793E-04 0.995E-02 0.40 1.0 T 3 -161.7226620 -0.370188E-04 0.594E-02 0.40 1.0 T 4 -161.7226705 -0.850185E-05 0.437E-02 0.39 1.0 T 5 -161.7226685 0.201373E-05 0.482E-02 0.40 1.0 T 6 -161.7226784 -0.993106E-05 0.387E-03 0.40 2.7 T 7 -161.7226786 -0.230712E-06 0.306E-03 0.40 3.4 T 8 -161.7226787 -0.722946E-07 0.101E-03 0.40 10.4 T 9 -161.7226787 0.162683E-08 0.102E-03 0.40 10.4 T 10 -161.7226787 -0.334839E-08 0.836E-04 0.40 12.6 T 11 -161.7226787 -0.696897E-08 0.271E-04 0.40 39.0 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.040 sec * total energy : -159.7466364 Eh change -0.8235459E-04 Eh gradient norm : 0.0024458 Eh/α predicted -0.5448085E-04 ( -33.85%) displ. norm : 0.3413760 α lambda -0.1092701E-03 maximum displ.: 0.1967761 α in ANC's #4, #5, #7, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -161.7246120 -0.161725E+03 0.473E-02 0.39 0.0 T 2 -161.7245909 0.210371E-04 0.703E-02 0.40 1.0 T 3 -161.7245896 0.136327E-05 0.725E-02 0.40 1.0 T 4 -161.7246106 -0.210598E-04 0.381E-02 0.39 1.0 T 5 -161.7246161 -0.547381E-05 0.111E-02 0.39 1.0 T 6 -161.7246165 -0.402586E-06 0.114E-02 0.40 1.0 T 7 -161.7246170 -0.537106E-06 0.268E-03 0.40 3.9 T 8 -161.7246171 -0.688564E-07 0.121E-03 0.40 8.7 T 9 -161.7246171 -0.129847E-07 0.669E-04 0.40 15.7 T 10 -161.7246171 -0.369374E-08 0.345E-04 0.40 30.6 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.040 sec * total energy : -159.7467202 Eh change -0.8382411E-04 Eh gradient norm : 0.0027819 Eh/α predicted -0.6100292E-04 ( -27.23%) displ. norm : 0.3950995 α lambda -0.1037353E-03 maximum displ.: 0.2319772 α in ANC's #4, #5, #7, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -161.7240433 -0.161724E+03 0.540E-02 0.39 0.0 T 2 -161.7239911 0.521440E-04 0.100E-01 0.39 1.0 T 3 -161.7240284 -0.372402E-04 0.683E-02 0.39 1.0 T 4 -161.7240414 -0.130019E-04 0.408E-02 0.39 1.0 T 5 -161.7240476 -0.619742E-05 0.217E-02 0.39 1.0 T 6 -161.7240501 -0.255309E-05 0.940E-03 0.39 1.1 T 7 -161.7240505 -0.313997E-06 0.426E-03 0.39 2.5 T 8 -161.7240506 -0.186002E-06 0.101E-03 0.39 10.4 T 9 -161.7240507 -0.119238E-07 0.891E-04 0.39 11.8 T 10 -161.7240507 -0.357042E-08 0.411E-04 0.39 25.6 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.040 sec * total energy : -159.7468025 Eh change -0.8228347E-04 Eh gradient norm : 0.0027658 Eh/α predicted -0.5996490E-04 ( -27.12%) displ. norm : 0.3613897 α lambda -0.1063907E-03 maximum displ.: 0.2137077 α in ANC's #4, #5, #7, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -161.7245147 -0.161725E+03 0.458E-02 0.38 0.0 T 2 -161.7245072 0.745167E-05 0.596E-02 0.39 1.0 T 3 -161.7245135 -0.625563E-05 0.466E-02 0.39 1.0 T 4 -161.7245003 0.131606E-04 0.459E-02 0.38 1.0 T 5 -161.7245195 -0.191441E-04 0.121E-02 0.38 1.0 T 6 -161.7245198 -0.327701E-06 0.114E-02 0.39 1.0 T 7 -161.7245205 -0.677289E-06 0.369E-03 0.39 2.9 T 8 -161.7245206 -0.890643E-07 0.855E-04 0.39 12.3 T 9 -161.7245206 -0.101255E-07 0.617E-04 0.39 17.1 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.040 sec * total energy : -159.7468922 Eh change -0.8972195E-04 Eh gradient norm : 0.0023314 Eh/α predicted -0.6014392E-04 ( -32.97%) displ. norm : 0.4649732 α lambda -0.1268999E-03 maximum displ.: 0.2778227 α in ANC's #4, #5, #7, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -161.7236320 -0.161724E+03 0.583E-02 0.37 0.0 T 2 -161.7236012 0.307705E-04 0.978E-02 0.38 1.0 T 3 -161.7236232 -0.220495E-04 0.638E-02 0.38 1.0 T 4 -161.7235892 0.340712E-04 0.839E-02 0.37 1.0 T 5 -161.7236245 -0.353479E-04 0.457E-02 0.37 1.0 T 6 -161.7236410 -0.165111E-04 0.149E-02 0.38 1.0 T 7 -161.7236429 -0.185957E-05 0.359E-03 0.38 2.9 T 8 -161.7236429 -0.429863E-07 0.108E-03 0.38 9.8 T 9 -161.7236429 -0.138757E-07 0.800E-04 0.38 13.2 T 10 -161.7236429 -0.360075E-08 0.461E-04 0.38 22.8 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.040 sec * total energy : -159.7469958 Eh change -0.1035819E-03 Eh gradient norm : 0.0021375 Eh/α predicted -0.7717124E-04 ( -25.50%) displ. norm : 0.4304635 α lambda -0.1089473E-03 maximum displ.: 0.2565193 α in ANC's #4, #5, #7, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -161.7233530 -0.161723E+03 0.598E-02 0.36 0.0 T 2 -161.7232650 0.879575E-04 0.157E-01 0.37 1.0 T 3 -161.7233493 -0.842507E-04 0.532E-02 0.37 1.0 T 4 -161.7233337 0.155787E-04 0.738E-02 0.37 1.0 T 5 -161.7233456 -0.119084E-04 0.483E-02 0.36 1.0 T 6 -161.7233640 -0.184396E-04 0.120E-02 0.37 1.0 T 7 -161.7233650 -0.960229E-06 0.421E-03 0.37 2.5 T 8 -161.7233651 -0.890817E-07 0.750E-04 0.37 14.1 T 9 -161.7233651 -0.101305E-07 0.531E-04 0.37 19.8 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.040 sec * total energy : -159.7470834 Eh change -0.8762268E-04 Eh gradient norm : 0.0025045 Eh/α predicted -0.6456895E-04 ( -26.31%) displ. norm : 0.4315898 α lambda -0.9611736E-04 maximum displ.: 0.2584988 α in ANC's #4, #5, #7, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -161.7225801 -0.161723E+03 0.672E-02 0.36 0.0 T 2 -161.7223792 0.200957E-03 0.221E-01 0.36 1.0 T 3 -161.7225773 -0.198104E-03 0.587E-02 0.36 1.0 T 4 -161.7225781 -0.860355E-06 0.606E-02 0.36 1.0 T 5 -161.7225795 -0.140763E-05 0.515E-02 0.36 1.0 T 6 -161.7225947 -0.151702E-04 0.114E-02 0.36 1.0 T 7 -161.7225955 -0.819746E-06 0.402E-03 0.36 2.6 T 8 -161.7225956 -0.827798E-07 0.708E-04 0.36 14.9 T 9 -161.7225956 -0.976695E-08 0.345E-04 0.36 30.6 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.040 sec * total energy : -159.7471619 Eh change -0.7853184E-04 Eh gradient norm : 0.0027264 Eh/α predicted -0.5701637E-04 ( -27.40%) displ. norm : 0.4128938 α lambda -0.9254129E-04 maximum displ.: 0.2447037 α in ANC's #4, #5, #7, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -161.7234218 -0.161723E+03 0.774E-02 0.35 0.0 T 2 -161.7230735 0.348292E-03 0.292E-01 0.35 1.0 T 3 -161.7234218 -0.348289E-03 0.633E-02 0.36 1.0 T 4 -161.7234273 -0.549570E-05 0.562E-02 0.36 1.0 T 5 -161.7234324 -0.513622E-05 0.449E-02 0.35 1.0 T 6 -161.7234417 -0.922396E-05 0.872E-03 0.36 1.2 T 7 -161.7234421 -0.494275E-06 0.403E-03 0.36 2.6 T 8 -161.7234422 -0.780279E-07 0.777E-04 0.36 13.6 T 9 -161.7234422 -0.852663E-08 0.785E-04 0.36 13.4 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.040 sec * total energy : -159.7472343 Eh change -0.7237249E-04 Eh gradient norm : 0.0024898 Eh/α predicted -0.5416553E-04 ( -25.16%) displ. norm : 0.4196157 α lambda -0.8168617E-04 maximum displ.: 0.2549558 α in ANC's #4, #5, #7, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -161.7229448 -0.161723E+03 0.809E-02 0.35 0.0 T 2 -161.7225220 0.422719E-03 0.314E-01 0.35 1.0 T 3 -161.7229459 -0.423852E-03 0.669E-02 0.36 1.0 T 4 -161.7229519 -0.598748E-05 0.575E-02 0.36 1.0 T 5 -161.7229579 -0.603925E-05 0.460E-02 0.35 1.0 T 6 -161.7229665 -0.863076E-05 0.867E-03 0.35 1.2 T 7 -161.7229670 -0.501251E-06 0.368E-03 0.35 2.9 T 8 -161.7229671 -0.595626E-07 0.787E-04 0.35 13.4 T 9 -161.7229671 -0.626628E-08 0.839E-04 0.35 12.6 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.040 sec * total energy : -159.7472958 Eh change -0.6146975E-04 Eh gradient norm : 0.0025628 Eh/α predicted -0.4803494E-04 ( -21.86%) displ. norm : 0.3469559 α lambda -0.7162496E-04 maximum displ.: 0.2081434 α in ANC's #4, #5, #7, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -161.7246940 -0.161725E+03 0.804E-02 0.35 0.0 T 2 -161.7242316 0.462401E-03 0.330E-01 0.35 1.0 T 3 -161.7246976 -0.466049E-03 0.641E-02 0.36 1.0 T 4 -161.7247050 -0.735740E-05 0.507E-02 0.36 1.0 T 5 -161.7247115 -0.654755E-05 0.372E-02 0.35 1.0 T 6 -161.7247164 -0.491975E-05 0.701E-03 0.35 1.5 T 7 -161.7247169 -0.419555E-06 0.326E-03 0.35 3.2 T 8 -161.7247169 -0.330349E-07 0.103E-03 0.36 10.2 T 9 -161.7247169 -0.116527E-07 0.852E-04 0.35 12.4 T 10 -161.7247169 -0.165380E-08 0.645E-04 0.35 16.3 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.040 sec * total energy : -159.7473472 Eh change -0.5142646E-04 Eh gradient norm : 0.0022345 Eh/α predicted -0.4012465E-04 ( -21.98%) displ. norm : 0.3397692 α lambda -0.6346395E-04 maximum displ.: 0.2103536 α in ANC's #4, #5, #7, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -161.7244753 -0.161724E+03 0.642E-02 0.35 0.0 T 2 -161.7242301 0.245199E-03 0.237E-01 0.35 1.0 T 3 -161.7244742 -0.244043E-03 0.551E-02 0.36 1.0 T 4 -161.7244774 -0.328268E-05 0.508E-02 0.36 1.0 T 5 -161.7244796 -0.213735E-05 0.447E-02 0.35 1.0 T 6 -161.7244882 -0.864630E-05 0.812E-03 0.35 1.3 T 7 -161.7244888 -0.553479E-06 0.271E-03 0.35 3.9 T 8 -161.7244888 -0.311627E-07 0.729E-04 0.35 14.5 T 9 -161.7244888 -0.680751E-08 0.584E-04 0.35 18.1 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.040 sec * total energy : -159.7473951 Eh change -0.4786612E-04 Eh gradient norm : 0.0027495 Eh/α predicted -0.3539537E-04 ( -26.05%) displ. norm : 0.2929902 α lambda -0.6717272E-04 maximum displ.: 0.1750910 α in ANC's #4, #7, #5, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -161.7250604 -0.161725E+03 0.566E-02 0.35 0.0 T 2 -161.7249241 0.136289E-03 0.178E-01 0.36 1.0 T 3 -161.7250553 -0.131223E-03 0.542E-02 0.36 1.0 T 4 -161.7250593 -0.399227E-05 0.497E-02 0.36 1.0 T 5 -161.7250577 0.162978E-05 0.492E-02 0.35 1.0 T 6 -161.7250694 -0.116834E-04 0.831E-03 0.35 1.3 T 7 -161.7250700 -0.589497E-06 0.224E-03 0.35 4.7 T 8 -161.7250700 -0.274609E-07 0.576E-04 0.36 18.3 T 9 -161.7250700 -0.603396E-08 0.352E-04 0.35 29.9 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.040 sec * total energy : -159.7474450 Eh change -0.4996518E-04 Eh gradient norm : 0.0027757 Eh/α predicted -0.3647166E-04 ( -27.01%) displ. norm : 0.2855424 α lambda -0.5781611E-04 maximum displ.: 0.1706129 α in ANC's #4, #7, #5, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -161.7240707 -0.161724E+03 0.447E-02 0.35 0.0 T 2 -161.7240424 0.283008E-04 0.736E-02 0.36 1.0 T 3 -161.7240585 -0.160623E-04 0.604E-02 0.35 1.0 T 4 -161.7240598 -0.136312E-05 0.408E-02 0.35 1.0 T 5 -161.7240618 -0.192266E-05 0.606E-02 0.35 1.0 T 6 -161.7240765 -0.147635E-04 0.658E-03 0.35 1.6 T 7 -161.7240770 -0.444380E-06 0.195E-03 0.35 5.4 T 8 -161.7240770 -0.261839E-07 0.842E-04 0.35 12.5 T 9 -161.7240770 0.178875E-08 0.877E-04 0.35 12.0 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.040 sec * total energy : -159.7474860 Eh change -0.4097577E-04 Eh gradient norm : 0.0024930 Eh/α predicted -0.3126797E-04 ( -23.69%) displ. norm : 0.1849305 α lambda -0.4127657E-04 maximum displ.: 0.1010242 α in ANC's #4, #7, #3, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -161.7240027 -0.161724E+03 0.328E-02 0.35 0.0 T 2 -161.7239523 0.503821E-04 0.926E-02 0.36 1.0 T 3 -161.7240044 -0.520357E-04 0.233E-02 0.35 1.0 T 4 -161.7239826 0.218263E-04 0.534E-02 0.34 1.0 T 5 -161.7239928 -0.102765E-04 0.309E-02 0.35 1.0 T 6 -161.7240070 -0.141645E-04 0.527E-03 0.35 2.0 T 7 -161.7240072 -0.185983E-06 0.898E-04 0.35 11.7 T 8 -161.7240072 0.260650E-08 0.914E-04 0.35 11.5 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.040 sec * total energy : -159.7475157 Eh change -0.2969143E-04 Eh gradient norm : 0.0018995 Eh/α predicted -0.2134773E-04 ( -28.10%) displ. norm : 0.2650394 α lambda -0.3526204E-04 maximum displ.: 0.1406514 α in ANC's #4, #7, #3, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -161.7231492 -0.161723E+03 0.493E-02 0.34 0.0 T 2 -161.7229421 0.207129E-03 0.184E-01 0.36 1.0 T 3 -161.7231555 -0.213397E-03 0.258E-02 0.35 1.0 T 4 -161.7230986 0.568976E-04 0.663E-02 0.34 1.0 T 5 -161.7231402 -0.416208E-04 0.431E-02 0.34 1.0 T 6 -161.7231598 -0.196667E-04 0.697E-03 0.35 1.5 T 7 -161.7231601 -0.274215E-06 0.162E-03 0.35 6.5 T 8 -161.7231601 -0.420187E-09 0.117E-03 0.35 9.0 T 9 -161.7231601 -0.300359E-07 0.471E-04 0.35 22.4 T 10 -161.7231601 0.117421E-08 0.618E-04 0.35 17.0 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.040 sec * total energy : -159.7475452 Eh change -0.2947435E-04 Eh gradient norm : 0.0024173 Eh/α predicted -0.1818376E-04 ( -38.31%) displ. norm : 0.0925323 α lambda -0.2304440E-04 maximum displ.: 0.0388973 α in ANC's #4, #11, #3, ... ........................................................................ .............................. CYCLE 89 .............................. ........................................................................ 1 -161.7237672 -0.161724E+03 0.258E-02 0.35 0.0 T 2 -161.7236910 0.762251E-04 0.119E-01 0.35 1.0 T 3 -161.7237693 -0.782616E-04 0.178E-02 0.35 1.0 T 4 -161.7237693 -0.501823E-07 0.172E-02 0.35 1.0 T 5 -161.7237685 0.778832E-06 0.153E-02 0.35 1.0 T 6 -161.7237703 -0.180912E-05 0.298E-03 0.35 3.5 T 7 -161.7237704 -0.842562E-07 0.982E-04 0.35 10.7 T 8 -161.7237704 -0.199606E-08 0.521E-04 0.35 20.2 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.040 sec * total energy : -159.7475629 Eh change -0.1775857E-04 Eh gradient norm : 0.0020520 Eh/α predicted -0.1162153E-04 ( -34.56%) displ. norm : 0.1924038 α lambda -0.4182736E-04 maximum displ.: 0.0836786 α in ANC's #4, #3, #9, ... ........................................................................ .............................. CYCLE 90 .............................. ........................................................................ 1 -161.7242932 -0.161724E+03 0.704E-02 0.35 0.0 T 2 -161.7238692 0.423996E-03 0.309E-01 0.34 1.0 T 3 -161.7243056 -0.436474E-03 0.443E-02 0.35 1.0 T 4 -161.7243071 -0.148794E-05 0.381E-02 0.35 1.0 T 5 -161.7243107 -0.355437E-05 0.250E-02 0.35 1.0 T 6 -161.7243139 -0.323710E-05 0.664E-03 0.35 1.6 T 7 -161.7243143 -0.388696E-06 0.382E-03 0.35 2.8 T 8 -161.7243144 -0.100983E-06 0.141E-03 0.35 7.5 T 9 -161.7243144 -0.118673E-07 0.108E-03 0.35 9.7 T 10 -161.7243144 -0.977872E-08 0.397E-04 0.35 26.6 T 11 -161.7243144 -0.135068E-08 0.173E-04 0.35 60.9 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.040 sec * total energy : -159.7475922 Eh change -0.2925724E-04 Eh gradient norm : 0.0017854 Eh/α predicted -0.2169121E-04 ( -25.86%) displ. norm : 0.2577868 α lambda -0.2496306E-04 maximum displ.: 0.1122874 α in ANC's #4, #3, #9, ... ........................................................................ .............................. CYCLE 91 .............................. ........................................................................ 1 -161.7247453 -0.161725E+03 0.101E-01 0.36 0.0 T 2 -161.7239808 0.764468E-03 0.434E-01 0.34 1.0 T 3 -161.7247764 -0.795578E-03 0.471E-02 0.36 1.0 T 4 -161.7247695 0.692251E-05 0.562E-02 0.36 1.0 T 5 -161.7247802 -0.107045E-04 0.333E-02 0.36 1.0 T 6 -161.7247855 -0.525694E-05 0.853E-03 0.36 1.2 T 7 -161.7247861 -0.605586E-06 0.475E-03 0.36 2.2 T 8 -161.7247862 -0.130035E-06 0.192E-03 0.36 5.5 T 9 -161.7247862 -0.285316E-07 0.123E-03 0.36 8.5 T 10 -161.7247862 -0.102851E-07 0.631E-04 0.36 16.7 T 11 -161.7247862 -0.382909E-08 0.212E-04 0.36 49.8 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.040 sec * total energy : -159.7476133 Eh change -0.2111659E-04 Eh gradient norm : 0.0021958 Eh/α predicted -0.1285316E-04 ( -39.13%) displ. norm : 0.0924382 α lambda -0.1653247E-04 maximum displ.: 0.0476463 α in ANC's #4, #3, #7, ... ........................................................................ .............................. CYCLE 92 .............................. ........................................................................ 1 -161.7243241 -0.161724E+03 0.408E-02 0.36 0.0 T 2 -161.7241966 0.127445E-03 0.180E-01 0.35 1.0 T 3 -161.7243299 -0.133303E-03 0.133E-02 0.36 1.0 T 4 -161.7243286 0.133650E-05 0.194E-02 0.36 1.0 T 5 -161.7243296 -0.103575E-05 0.139E-02 0.36 1.0 T 6 -161.7243305 -0.907008E-06 0.239E-03 0.36 4.4 T 7 -161.7243305 0.257933E-08 0.265E-03 0.36 4.0 T 8 -161.7243306 -0.735824E-07 0.379E-04 0.36 27.8 T 9 -161.7243306 0.664841E-09 0.480E-04 0.36 22.0 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.040 sec * total energy : -159.7476248 Eh change -0.1154218E-04 Eh gradient norm : 0.0016507 Eh/α predicted -0.8340368E-05 ( -27.74%) displ. norm : 0.1715439 α lambda -0.2240128E-04 maximum displ.: 0.0793323 α in ANC's #3, #1, #4, ... * RMSD in coord.: 0.6419457 α energy gain -0.1657229E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0024603185492267E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010077 0.010198 0.010308 0.010362 0.010441 0.010587 0.010741 0.010965 0.010988 0.011102 0.011430 Highest eigenvalues 2.164947 2.173156 2.188540 2.305939 2.308367 2.310061 ........................................................................ .............................. CYCLE 93 .............................. ........................................................................ 1 -161.7249112 -0.161725E+03 0.847E-02 0.37 0.0 T 2 -161.7243812 0.529982E-03 0.372E-01 0.36 1.0 T 3 -161.7249370 -0.555740E-03 0.238E-02 0.37 1.0 T 4 -161.7249335 0.350846E-05 0.327E-02 0.37 1.0 T 5 -161.7249331 0.412000E-06 0.328E-02 0.37 1.0 T 6 -161.7249388 -0.570312E-05 0.324E-03 0.37 3.3 T 7 -161.7249388 -0.631611E-07 0.271E-03 0.37 3.9 T 8 -161.7249389 -0.365663E-07 0.558E-04 0.37 18.9 T 9 -161.7249389 -0.356536E-08 0.322E-04 0.37 32.7 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.040 sec * total energy : -159.7476415 Eh change -0.1667655E-04 Eh gradient norm : 0.0018337 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0283222 α lambda -0.7908320E-05 maximum displ.: 0.0122410 α in ANC's #3, #1, #10, ... ........................................................................ .............................. CYCLE 94 .............................. ........................................................................ 1 -161.7245364 -0.161725E+03 0.905E-03 0.37 0.0 T 2 -161.7245299 0.658933E-05 0.358E-02 0.37 1.0 T 3 -161.7245369 -0.705910E-05 0.543E-03 0.37 1.9 T 4 -161.7245364 0.522625E-06 0.109E-02 0.37 1.0 T 5 -161.7245370 -0.597636E-06 0.497E-03 0.37 2.1 T 6 -161.7245372 -0.185500E-06 0.180E-03 0.37 5.9 T 7 -161.7245372 -0.372347E-07 0.807E-04 0.37 13.1 T 8 -161.7245372 -0.493890E-08 0.266E-04 0.37 39.6 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.040 sec * total energy : -159.7476500 Eh change -0.8437938E-05 Eh gradient norm : 0.0007053 Eh/α predicted -0.4669877E-05 ( -44.66%) displ. norm : 0.0430503 α lambda -0.6342035E-05 maximum displ.: 0.0209096 α in ANC's #3, #1, #4, ... ........................................................................ .............................. CYCLE 95 .............................. ........................................................................ 1 -161.7243442 -0.161724E+03 0.811E-03 0.36 0.0 T 2 -161.7243432 0.103671E-05 0.113E-02 0.37 1.0 T 3 -161.7243440 -0.801158E-06 0.134E-02 0.36 1.0 T 4 -161.7243445 -0.469700E-06 0.519E-03 0.36 2.0 T 5 -161.7243437 0.709502E-06 0.134E-02 0.37 1.0 T 6 -161.7243447 -0.984162E-06 0.204E-03 0.36 5.2 T 7 -161.7243448 -0.397340E-07 0.738E-04 0.37 14.3 T 8 -161.7243448 -0.636533E-08 0.353E-04 0.36 29.8 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.040 sec * total energy : -159.7476559 Eh change -0.5980642E-05 Eh gradient norm : 0.0009333 Eh/α predicted -0.3176065E-05 ( -46.89%) displ. norm : 0.0579773 α lambda -0.5642426E-05 maximum displ.: 0.0300979 α in ANC's #3, #1, #4, ... ........................................................................ .............................. CYCLE 96 .............................. ........................................................................ 1 -161.7244455 -0.161724E+03 0.163E-02 0.36 0.0 T 2 -161.7244142 0.312292E-04 0.783E-02 0.37 1.0 T 3 -161.7244463 -0.320282E-04 0.989E-03 0.36 1.1 T 4 -161.7244459 0.350952E-06 0.140E-02 0.36 1.0 T 5 -161.7244466 -0.720240E-06 0.627E-03 0.36 1.7 T 6 -161.7244468 -0.152264E-06 0.289E-03 0.36 3.7 T 7 -161.7244469 -0.776936E-07 0.837E-04 0.36 12.6 T 8 -161.7244469 -0.432053E-08 0.387E-04 0.36 27.3 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.040 sec * total energy : -159.7476623 Eh change -0.6366982E-05 Eh gradient norm : 0.0009889 Eh/α predicted -0.2825871E-05 ( -55.62%) displ. norm : 0.0925411 α lambda -0.7481458E-05 maximum displ.: 0.0486087 α in ANC's #3, #1, #4, ... ........................................................................ .............................. CYCLE 97 .............................. ........................................................................ 1 -161.7245055 -0.161725E+03 0.208E-02 0.36 0.0 T 2 -161.7244528 0.526924E-04 0.982E-02 0.37 1.0 T 3 -161.7245067 -0.538848E-04 0.124E-02 0.36 1.0 T 4 -161.7245070 -0.307931E-06 0.987E-03 0.36 1.1 T 5 -161.7245064 0.542338E-06 0.133E-02 0.36 1.0 T 6 -161.7245072 -0.818734E-06 0.109E-03 0.37 9.7 T 7 -161.7245073 -0.259964E-07 0.918E-04 0.36 11.5 T 8 -161.7245073 -0.548178E-08 0.281E-04 0.36 37.6 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.040 sec * total energy : -159.7476714 Eh change -0.9093402E-05 Eh gradient norm : 0.0010105 Eh/α predicted -0.3776610E-05 ( -58.47%) displ. norm : 0.1576700 α lambda -0.1176978E-04 maximum displ.: 0.0838819 α in ANC's #3, #1, #4, ... ........................................................................ .............................. CYCLE 98 .............................. ........................................................................ 1 -161.7245805 -0.161725E+03 0.298E-02 0.37 0.0 T 2 -161.7244695 0.111055E-03 0.140E-01 0.37 1.0 T 3 -161.7245837 -0.114204E-03 0.162E-02 0.37 1.0 T 4 -161.7245831 0.562269E-06 0.204E-02 0.37 1.0 T 5 -161.7245814 0.175183E-05 0.241E-02 0.37 1.0 T 6 -161.7245844 -0.304903E-05 0.450E-03 0.37 2.3 T 7 -161.7245846 -0.171460E-06 0.115E-03 0.37 9.1 T 8 -161.7245846 -0.218085E-08 0.645E-04 0.37 16.3 T 9 -161.7245846 -0.309947E-08 0.595E-04 0.37 17.7 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.040 sec * total energy : -159.7476846 Eh change -0.1321545E-04 Eh gradient norm : 0.0010058 Eh/α predicted -0.5950124E-05 ( -54.98%) displ. norm : 0.2077372 α lambda -0.1429832E-04 maximum displ.: 0.1125274 α in ANC's #3, #1, #4, ... ........................................................................ .............................. CYCLE 99 .............................. ........................................................................ 1 -161.7246619 -0.161725E+03 0.309E-02 0.37 0.0 T 2 -161.7246165 0.453773E-04 0.918E-02 0.37 1.0 T 3 -161.7246616 -0.451573E-04 0.277E-02 0.37 1.0 T 4 -161.7246588 0.280007E-05 0.327E-02 0.37 1.0 T 5 -161.7246607 -0.183011E-05 0.303E-02 0.37 1.0 T 6 -161.7246651 -0.445304E-05 0.456E-03 0.37 2.3 T 7 -161.7246653 -0.196397E-06 0.129E-03 0.37 8.2 T 8 -161.7246653 -0.129751E-07 0.397E-04 0.37 26.5 T 9 -161.7246653 -0.269614E-08 0.275E-04 0.37 38.4 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.040 sec * total energy : -159.7477008 Eh change -0.1620772E-04 Eh gradient norm : 0.0010597 Eh/α predicted -0.7291666E-05 ( -55.01%) displ. norm : 0.2269932 α lambda -0.1512501E-04 maximum displ.: 0.1258222 α in ANC's #3, #1, #4, ... ........................................................................ .............................. CYCLE 100 .............................. ........................................................................ 1 -161.7247427 -0.161725E+03 0.332E-02 0.38 0.0 T 2 -161.7246952 0.474870E-04 0.920E-02 0.37 1.0 T 3 -161.7247407 -0.454529E-04 0.344E-02 0.37 1.0 T 4 -161.7247438 -0.317702E-05 0.231E-02 0.38 1.0 T 5 -161.7247438 0.877003E-08 0.235E-02 0.38 1.0 T 6 -161.7247461 -0.220921E-05 0.873E-03 0.37 1.2 T 7 -161.7247465 -0.494094E-06 0.127E-03 0.38 8.3 T 8 -161.7247466 -0.150671E-07 0.404E-04 0.38 26.1 T 9 -161.7247466 -0.335854E-08 0.274E-04 0.38 38.5 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.040 sec * total energy : -159.7477200 Eh change -0.1921720E-04 Eh gradient norm : 0.0010518 Eh/α predicted -0.7737263E-05 ( -59.74%) displ. norm : 0.3194899 α lambda -0.2307163E-04 maximum displ.: 0.1796339 α in ANC's #3, #1, #4, ... ........................................................................ .............................. CYCLE 101 .............................. ........................................................................ 1 -161.7248004 -0.161725E+03 0.469E-02 0.38 0.0 T 2 -161.7247771 0.232223E-04 0.854E-02 0.38 1.0 T 3 -161.7247943 -0.171653E-04 0.515E-02 0.38 1.0 T 4 -161.7247821 0.122059E-04 0.591E-02 0.38 1.0 T 5 -161.7247918 -0.969381E-05 0.493E-02 0.38 1.0 T 6 -161.7248055 -0.136692E-04 0.970E-03 0.38 1.1 T 7 -161.7248062 -0.735388E-06 0.173E-03 0.38 6.1 T 8 -161.7248062 -0.307430E-07 0.592E-04 0.38 17.8 T 9 -161.7248062 -0.699836E-08 0.359E-04 0.38 29.3 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.040 sec * total energy : -159.7477489 Eh change -0.2888524E-04 Eh gradient norm : 0.0010687 Eh/α predicted -0.1206436E-04 ( -58.23%) displ. norm : 0.4215298 α lambda -0.2858030E-04 maximum displ.: 0.2394759 α in ANC's #3, #1, #4, ... ........................................................................ .............................. CYCLE 102 .............................. ........................................................................ 1 -161.7244787 -0.161724E+03 0.726E-02 0.38 0.0 T 2 -161.7243232 0.155571E-03 0.208E-01 0.38 1.0 T 3 -161.7244794 -0.156179E-03 0.564E-02 0.38 1.0 T 4 -161.7244584 0.209718E-04 0.775E-02 0.39 1.0 T 5 -161.7244663 -0.788521E-05 0.684E-02 0.39 1.0 T 6 -161.7244920 -0.257147E-04 0.965E-03 0.38 1.1 T 7 -161.7244928 -0.774817E-06 0.274E-03 0.38 3.8 T 8 -161.7244928 -0.434719E-07 0.111E-03 0.38 9.5 T 9 -161.7244928 -0.154678E-07 0.697E-04 0.38 15.1 T 10 -161.7244928 0.507484E-08 0.808E-04 0.38 13.0 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.040 sec * total energy : -159.7477826 Eh change -0.3372835E-04 Eh gradient norm : 0.0013131 Eh/α predicted -0.1541909E-04 ( -54.28%) displ. norm : 0.4196242 α lambda -0.2498258E-04 maximum displ.: 0.2410467 α in ANC's #3, #1, #4, ... ........................................................................ .............................. CYCLE 103 .............................. ........................................................................ 1 -161.7243713 -0.161724E+03 0.680E-02 0.39 0.0 T 2 -161.7242241 0.147143E-03 0.196E-01 0.39 1.0 T 3 -161.7243736 -0.149478E-03 0.516E-02 0.38 1.0 T 4 -161.7243515 0.221210E-04 0.772E-02 0.39 1.0 T 5 -161.7243594 -0.786034E-05 0.654E-02 0.39 1.0 T 6 -161.7243831 -0.237725E-04 0.817E-03 0.39 1.3 T 7 -161.7243837 -0.594028E-06 0.266E-03 0.39 4.0 T 8 -161.7243838 -0.380735E-07 0.787E-04 0.39 13.4 T 9 -161.7243838 -0.134046E-07 0.429E-04 0.39 24.6 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.040 sec * total energy : -159.7478110 Eh change -0.2832351E-04 Eh gradient norm : 0.0013784 Eh/α predicted -0.1347000E-04 ( -52.44%) displ. norm : 0.3076420 α lambda -0.1985681E-04 maximum displ.: 0.1791853 α in ANC's #3, #1, #4, ... ........................................................................ .............................. CYCLE 104 .............................. ........................................................................ 1 -161.7250986 -0.161725E+03 0.529E-02 0.38 0.0 T 2 -161.7249709 0.127692E-03 0.180E-01 0.39 1.0 T 3 -161.7251048 -0.133922E-03 0.304E-02 0.38 1.0 T 4 -161.7250949 0.994167E-05 0.492E-02 0.39 1.0 T 5 -161.7250934 0.141650E-05 0.500E-02 0.39 1.0 T 6 -161.7251070 -0.135323E-04 0.705E-03 0.39 1.5 T 7 -161.7251074 -0.450271E-06 0.221E-03 0.39 4.8 T 8 -161.7251074 -0.170455E-07 0.775E-04 0.39 13.6 T 9 -161.7251075 -0.928384E-08 0.339E-04 0.39 31.1 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.040 sec * total energy : -159.7478363 Eh change -0.2536265E-04 Eh gradient norm : 0.0010060 Eh/α predicted -0.1034827E-04 ( -59.20%) displ. norm : 0.3744499 α lambda -0.2755152E-04 maximum displ.: 0.2184537 α in ANC's #3, #1, #4, ... ........................................................................ .............................. CYCLE 105 .............................. ........................................................................ 1 -161.7256780 -0.161726E+03 0.561E-02 0.38 0.0 T 2 -161.7255615 0.116493E-03 0.165E-01 0.39 1.0 T 3 -161.7256844 -0.122903E-03 0.381E-02 0.38 1.0 T 4 -161.7256818 0.262266E-05 0.365E-02 0.38 1.0 T 5 -161.7256613 0.205110E-04 0.693E-02 0.38 1.0 T 6 -161.7256875 -0.262160E-04 0.451E-03 0.38 2.3 T 7 -161.7256878 -0.364034E-06 0.309E-03 0.38 3.4 T 8 -161.7256879 -0.418105E-07 0.709E-04 0.38 14.9 T 9 -161.7256879 -0.876321E-08 0.557E-04 0.38 18.9 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.040 sec * total energy : -159.7478726 Eh change -0.3624189E-04 Eh gradient norm : 0.0010755 Eh/α predicted -0.1463654E-04 ( -59.61%) displ. norm : 0.5041933 α lambda -0.3905918E-04 maximum displ.: 0.2918797 α in ANC's #3, #1, #4, ... ........................................................................ .............................. CYCLE 106 .............................. ........................................................................ 1 -161.7255653 -0.161726E+03 0.688E-02 0.38 0.0 T 2 -161.7254559 0.109394E-03 0.154E-01 0.39 1.0 T 3 -161.7255547 -0.988309E-04 0.739E-02 0.38 1.0 T 4 -161.7255529 0.181497E-05 0.701E-02 0.38 1.0 T 5 -161.7255473 0.562775E-05 0.865E-02 0.38 1.0 T 6 -161.7255767 -0.294733E-04 0.685E-03 0.38 1.5 T 7 -161.7255774 -0.693032E-06 0.462E-03 0.38 2.3 T 8 -161.7255776 -0.181255E-06 0.955E-04 0.38 11.0 T 9 -161.7255776 -0.893607E-09 0.123E-03 0.38 8.6 T 10 -161.7255776 0.706612E-08 0.148E-03 0.38 7.1 T 11 -161.7255776 -0.207279E-07 0.332E-04 0.38 31.7 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.040 sec * total energy : -159.7479245 Eh change -0.5189912E-04 Eh gradient norm : 0.0017795 Eh/α predicted -0.2174014E-04 ( -58.11%) displ. norm : 0.6567644 α lambda -0.5448279E-04 maximum displ.: 0.3767447 α in ANC's #3, #1, #4, ... ........................................................................ .............................. CYCLE 107 .............................. ........................................................................ 1 -161.7253019 -0.161725E+03 0.865E-02 0.37 0.0 T 2 -161.7252216 0.803417E-04 0.141E-01 0.38 1.0 T 3 -161.7252391 -0.175454E-04 0.123E-01 0.38 1.0 T 4 -161.7252868 -0.476917E-04 0.790E-02 0.38 1.0 T 5 -161.7252759 0.109282E-04 0.104E-01 0.38 1.0 T 6 -161.7253157 -0.397986E-04 0.885E-03 0.38 1.2 T 7 -161.7253167 -0.989339E-06 0.702E-03 0.38 1.5 T 8 -161.7253171 -0.440721E-06 0.130E-03 0.38 8.1 T 9 -161.7253171 0.577950E-08 0.183E-03 0.38 5.8 T 10 -161.7253171 -0.139858E-07 0.131E-03 0.38 8.0 T 11 -161.7253172 -0.179824E-07 0.163E-04 0.38 64.8 T 12 -161.7253172 -0.121247E-09 0.169E-04 0.38 62.2 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.040 sec * total energy : -159.7479932 Eh change -0.6873908E-04 Eh gradient norm : 0.0022290 Eh/α predicted -0.3246641E-04 ( -52.77%) displ. norm : 0.4452338 α lambda -0.5831279E-04 maximum displ.: 0.2505605 α in ANC's #3, #1, #4, ... ........................................................................ .............................. CYCLE 108 .............................. ........................................................................ 1 -161.7256936 -0.161726E+03 0.689E-02 0.37 0.0 T 2 -161.7255647 0.128953E-03 0.183E-01 0.38 1.0 T 3 -161.7256710 -0.106363E-03 0.802E-02 0.38 1.0 T 4 -161.7256894 -0.183772E-04 0.588E-02 0.38 1.0 T 5 -161.7256752 0.142537E-04 0.758E-02 0.37 1.0 T 6 -161.7257033 -0.281012E-04 0.449E-03 0.38 2.3 T 7 -161.7257037 -0.419408E-06 0.407E-03 0.38 2.6 T 8 -161.7257038 -0.139383E-06 0.792E-04 0.38 13.3 T 9 -161.7257038 -0.543119E-08 0.811E-04 0.38 13.0 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.040 sec * total energy : -159.7480427 Eh change -0.4946232E-04 Eh gradient norm : 0.0022656 Eh/α predicted -0.3493804E-04 ( -29.36%) displ. norm : 0.4443043 α lambda -0.6581713E-04 maximum displ.: 0.2406464 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 109 .............................. ........................................................................ 1 -161.7262945 -0.161726E+03 0.849E-02 0.37 0.0 T 2 -161.7260308 0.263699E-03 0.276E-01 0.37 1.0 T 3 -161.7262882 -0.257397E-03 0.707E-02 0.38 1.0 T 4 -161.7262828 0.536783E-05 0.766E-02 0.38 1.0 T 5 -161.7262847 -0.184673E-05 0.727E-02 0.37 1.0 T 6 -161.7263114 -0.267441E-04 0.552E-03 0.37 1.9 T 7 -161.7263119 -0.478936E-06 0.366E-03 0.38 2.9 T 8 -161.7263120 -0.713524E-07 0.954E-04 0.37 11.1 T 9 -161.7263120 -0.690846E-08 0.950E-04 0.37 11.1 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.040 sec * total energy : -159.7481004 Eh change -0.5773707E-04 Eh gradient norm : 0.0018259 Eh/α predicted -0.3941090E-04 ( -31.74%) displ. norm : 0.7779608 α lambda -0.8639750E-04 maximum displ.: 0.4099068 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 110 .............................. ........................................................................ 1 -161.7259569 -0.161726E+03 0.186E-01 0.37 0.0 T 2 -161.7244156 0.154134E-02 0.673E-01 0.36 1.0 T 3 -161.7259944 -0.157879E-02 0.114E-01 0.38 1.0 T 4 -161.7259400 0.543881E-04 0.148E-01 0.38 1.0 T 5 -161.7259645 -0.244576E-04 0.129E-01 0.37 1.0 T 6 -161.7260509 -0.864683E-04 0.175E-02 0.38 1.0 T 7 -161.7260531 -0.217750E-05 0.671E-03 0.38 1.6 T 8 -161.7260533 -0.190444E-06 0.143E-03 0.38 7.4 T 9 -161.7260533 -0.239932E-07 0.133E-03 0.38 7.9 T 10 -161.7260533 -0.220265E-08 0.133E-03 0.38 7.9 T 11 -161.7260533 -0.147489E-07 0.393E-04 0.38 26.8 T 12 -161.7260533 -0.203954E-09 0.391E-04 0.38 27.0 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.040 sec * total energy : -159.7482153 Eh change -0.1148930E-03 Eh gradient norm : 0.0020109 Eh/α predicted -0.5481933E-04 ( -52.29%) displ. norm : 0.6691061 α lambda -0.1376128E-03 maximum displ.: 0.3332081 α in ANC's #1, #3, #6, ... ........................................................................ .............................. CYCLE 111 .............................. ........................................................................ 1 -161.7258434 -0.161726E+03 0.199E-01 0.37 0.0 T 2 -161.7238627 0.198067E-02 0.765E-01 0.36 1.0 T 3 -161.7259295 -0.206678E-02 0.893E-02 0.39 1.0 T 4 -161.7259134 0.161026E-04 0.102E-01 0.38 1.0 T 5 -161.7258408 0.725868E-04 0.149E-01 0.37 1.0 T 6 -161.7259626 -0.121721E-03 0.248E-02 0.38 1.0 T 7 -161.7259661 -0.355714E-05 0.692E-03 0.38 1.5 T 8 -161.7259663 -0.179666E-06 0.139E-03 0.38 7.6 T 9 -161.7259663 -0.312626E-07 0.767E-04 0.38 13.7 T 10 -161.7259663 -0.300082E-08 0.792E-04 0.38 13.3 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.040 sec * total energy : -159.7483409 Eh change -0.1256130E-03 Eh gradient norm : 0.0030553 Eh/α predicted -0.9961244E-04 ( -20.70%) displ. norm : 0.7121344 α lambda -0.1747284E-03 maximum displ.: 0.3253796 α in ANC's #1, #6, #3, ... ........................................................................ .............................. CYCLE 112 .............................. ........................................................................ 1 -161.7241167 -0.161724E+03 0.246E-01 0.38 0.0 T 2 -161.7208806 0.323603E-02 0.971E-01 0.37 1.0 T 3 -161.7242721 -0.339148E-02 0.926E-02 0.40 1.0 T 4 -161.7242793 -0.722051E-05 0.848E-02 0.38 1.0 T 5 -161.7241831 0.961940E-04 0.158E-01 0.38 1.0 T 6 -161.7243070 -0.123894E-03 0.469E-02 0.39 1.0 T 7 -161.7243200 -0.130132E-04 0.904E-03 0.39 1.2 T 8 -161.7243203 -0.296395E-06 0.228E-03 0.39 4.6 T 9 -161.7243204 -0.594268E-07 0.111E-03 0.39 9.5 T 10 -161.7243204 -0.334299E-08 0.122E-03 0.39 8.7 T 11 -161.7243204 -0.900459E-08 0.476E-04 0.39 22.1 T 12 -161.7243204 -0.990809E-09 0.337E-04 0.39 31.2 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.040 sec * total energy : -159.7484802 Eh change -0.1392372E-03 Eh gradient norm : 0.0052515 Eh/α predicted -0.1316730E-03 ( -5.43%) displ. norm : 0.4753174 α lambda -0.1563608E-03 maximum displ.: 0.1786272 α in ANC's #6, #7, #1, ... ........................................................................ .............................. CYCLE 113 .............................. ........................................................................ 1 -161.7253874 -0.161725E+03 0.202E-01 0.39 0.0 T 2 -161.7226621 0.272537E-02 0.857E-01 0.38 1.0 T 3 -161.7254847 -0.282263E-02 0.948E-02 0.40 1.0 T 4 -161.7254803 0.438618E-05 0.112E-01 0.39 1.0 T 5 -161.7255172 -0.368981E-04 0.600E-02 0.39 1.0 T 6 -161.7255353 -0.181072E-04 0.359E-02 0.39 1.0 T 7 -161.7255443 -0.902609E-05 0.693E-03 0.39 1.5 T 8 -161.7255446 -0.268410E-06 0.235E-03 0.39 4.5 T 9 -161.7255446 -0.374069E-07 0.154E-03 0.39 6.8 T 10 -161.7255446 0.158792E-07 0.175E-03 0.39 6.0 T 11 -161.7255447 -0.413394E-07 0.453E-04 0.39 23.3 T 12 -161.7255447 -0.123393E-08 0.272E-04 0.39 38.7 T SCC iter. ... 0 min, 0.135 sec gradient ... 0 min, 0.040 sec * total energy : -159.7485901 Eh change -0.1099728E-03 Eh gradient norm : 0.0072040 Eh/α predicted -0.9584736E-04 ( -12.84%) displ. norm : 0.5284262 α lambda -0.1862178E-03 maximum displ.: 0.2344978 α in ANC's #1, #6, #4, ... ........................................................................ .............................. CYCLE 114 .............................. ........................................................................ 1 -161.7216318 -0.161722E+03 0.182E-01 0.39 0.0 T 2 -161.7195921 0.203975E-02 0.745E-01 0.39 1.0 T 3 -161.7216848 -0.209275E-02 0.102E-01 0.41 1.0 T 4 -161.7216773 0.758877E-05 0.121E-01 0.40 1.0 T 5 -161.7217040 -0.267182E-04 0.744E-02 0.39 1.0 T 6 -161.7217416 -0.376369E-04 0.355E-02 0.40 1.0 T 7 -161.7217509 -0.925818E-05 0.610E-03 0.40 1.7 T 8 -161.7217511 -0.237623E-06 0.204E-03 0.40 5.2 T 9 -161.7217511 -0.319382E-07 0.134E-03 0.40 7.9 T 10 -161.7217511 -0.124508E-07 0.607E-04 0.40 17.4 T 11 -161.7217512 -0.509249E-08 0.323E-04 0.40 32.6 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.040 sec * total energy : -159.7487307 Eh change -0.1405683E-03 Eh gradient norm : 0.0056622 Eh/α predicted -0.1191120E-03 ( -15.26%) displ. norm : 0.4666572 α lambda -0.2324955E-03 maximum displ.: 0.1853315 α in ANC's #7, #5, #2, ... ........................................................................ .............................. CYCLE 115 .............................. ........................................................................ 1 -161.7244545 -0.161724E+03 0.175E-01 0.39 0.0 T 2 -161.7224924 0.196212E-02 0.720E-01 0.40 1.0 T 3 -161.7244815 -0.198911E-02 0.119E-01 0.42 1.0 T 4 -161.7245349 -0.533489E-04 0.973E-02 0.40 1.0 T 5 -161.7245388 -0.397487E-05 0.606E-02 0.40 1.0 T 6 -161.7245575 -0.186185E-04 0.464E-02 0.41 1.0 T 7 -161.7245802 -0.227925E-04 0.708E-03 0.40 1.5 T 8 -161.7245810 -0.705237E-06 0.303E-03 0.41 3.5 T 9 -161.7245811 -0.103418E-06 0.123E-03 0.41 8.5 T 10 -161.7245811 -0.103709E-07 0.813E-04 0.41 13.0 T 11 -161.7245811 -0.100773E-07 0.175E-04 0.41 60.3 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.040 sec * total energy : -159.7489043 Eh change -0.1735765E-03 Eh gradient norm : 0.0049583 Eh/α predicted -0.1415667E-03 ( -18.44%) displ. norm : 0.5217397 α lambda -0.2285940E-03 maximum displ.: 0.2267775 α in ANC's #1, #7, #6, ... ........................................................................ .............................. CYCLE 116 .............................. ........................................................................ 1 -161.7253911 -0.161725E+03 0.145E-01 0.39 0.0 T 2 -161.7245981 0.793012E-03 0.494E-01 0.42 1.0 T 3 -161.7254041 -0.805970E-03 0.999E-02 0.42 1.0 T 4 -161.7254234 -0.192602E-04 0.109E-01 0.40 1.0 T 5 -161.7254030 0.203047E-04 0.885E-02 0.40 1.0 T 6 -161.7254639 -0.608834E-04 0.552E-02 0.41 1.0 T 7 -161.7254888 -0.248645E-04 0.819E-03 0.41 1.3 T 8 -161.7254892 -0.409127E-06 0.377E-03 0.41 2.8 T 9 -161.7254893 -0.145530E-06 0.154E-03 0.41 6.9 T 10 -161.7254894 -0.118976E-07 0.633E-04 0.41 16.7 T 11 -161.7254894 -0.446641E-08 0.206E-04 0.41 51.3 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.040 sec * total energy : -159.7490844 Eh change -0.1801753E-03 Eh gradient norm : 0.0051776 Eh/α predicted -0.1454115E-03 ( -19.29%) displ. norm : 0.5133144 α lambda -0.2474012E-03 maximum displ.: 0.2246102 α in ANC's #1, #7, #5, ... ........................................................................ .............................. CYCLE 117 .............................. ........................................................................ 1 -161.7270793 -0.161727E+03 0.120E-01 0.39 0.0 T 2 -161.7267373 0.342006E-03 0.326E-01 0.43 1.0 T 3 -161.7271148 -0.377548E-03 0.881E-02 0.42 1.0 T 4 -161.7271083 0.650951E-05 0.103E-01 0.40 1.0 T 5 -161.7271200 -0.116463E-04 0.769E-02 0.40 1.0 T 6 -161.7271488 -0.287998E-04 0.659E-02 0.41 1.0 T 7 -161.7271817 -0.329402E-04 0.971E-03 0.41 1.1 T 8 -161.7271824 -0.683989E-06 0.390E-03 0.41 2.7 T 9 -161.7271826 -0.165223E-06 0.191E-03 0.41 5.5 T 10 -161.7271826 -0.234096E-07 0.773E-04 0.41 13.6 T 11 -161.7271826 -0.522419E-08 0.263E-04 0.41 40.0 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.040 sec * total energy : -159.7492822 Eh change -0.1977179E-03 Eh gradient norm : 0.0045508 Eh/α predicted -0.1562965E-03 ( -20.95%) displ. norm : 0.5361197 α lambda -0.2251926E-03 maximum displ.: 0.2711698 α in ANC's #1, #7, #4, ... ........................................................................ .............................. CYCLE 118 .............................. ........................................................................ 1 -161.7266632 -0.161727E+03 0.100E-01 0.39 0.0 T 2 -161.7264922 0.170973E-03 0.185E-01 0.43 1.0 T 3 -161.7267027 -0.210531E-03 0.932E-02 0.41 1.0 T 4 -161.7266998 0.294852E-05 0.963E-02 0.40 1.0 T 5 -161.7267266 -0.268172E-04 0.488E-02 0.40 1.0 T 6 -161.7267200 0.659940E-05 0.607E-02 0.41 1.0 T 7 -161.7267475 -0.275294E-04 0.886E-03 0.41 1.2 T 8 -161.7267485 -0.997910E-06 0.287E-03 0.41 3.7 T 9 -161.7267486 -0.811246E-07 0.178E-03 0.41 5.9 T 10 -161.7267486 -0.144453E-07 0.932E-04 0.41 11.3 T 11 -161.7267486 0.179369E-09 0.908E-04 0.41 11.6 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.040 sec * total energy : -159.7494469 Eh change -0.1646839E-03 Eh gradient norm : 0.0049486 Eh/α predicted -0.1449626E-03 ( -11.98%) displ. norm : 0.3775886 α lambda -0.1633156E-03 maximum displ.: 0.1946137 α in ANC's #1, #7, #4, ... ........................................................................ .............................. CYCLE 119 .............................. ........................................................................ 1 -161.7260618 -0.161726E+03 0.744E-02 0.39 0.0 T 2 -161.7259913 0.704889E-04 0.149E-01 0.42 1.0 T 3 -161.7260882 -0.968655E-04 0.439E-02 0.41 1.0 T 4 -161.7260548 0.333789E-04 0.703E-02 0.40 1.0 T 5 -161.7260902 -0.353646E-04 0.371E-02 0.40 1.0 T 6 -161.7260878 0.232123E-05 0.392E-02 0.40 1.0 T 7 -161.7260968 -0.893555E-05 0.432E-03 0.40 2.4 T 8 -161.7260972 -0.377113E-06 0.161E-03 0.41 6.6 T 9 -161.7260972 -0.171835E-07 0.113E-03 0.41 9.3 T 10 -161.7260972 -0.411814E-08 0.554E-04 0.41 19.0 T 11 -161.7260972 0.141341E-09 0.589E-04 0.41 17.9 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.040 sec * total energy : -159.7495674 Eh change -0.1205365E-03 Eh gradient norm : 0.0046961 Eh/α predicted -0.9330398E-04 ( -22.59%) displ. norm : 0.3181751 α lambda -0.1754137E-03 maximum displ.: 0.1673487 α in ANC's #1, #7, #4, ... ........................................................................ .............................. CYCLE 120 .............................. ........................................................................ 1 -161.7271293 -0.161727E+03 0.631E-02 0.39 0.0 T 2 -161.7271003 0.290126E-04 0.125E-01 0.41 1.0 T 3 -161.7271359 -0.356215E-04 0.477E-02 0.40 1.0 T 4 -161.7271304 0.552279E-05 0.504E-02 0.40 1.0 T 5 -161.7271425 -0.120669E-04 0.192E-02 0.40 1.0 T 6 -161.7271428 -0.377257E-06 0.231E-02 0.40 1.0 T 7 -161.7271456 -0.274527E-05 0.576E-03 0.40 1.8 T 8 -161.7271459 -0.265328E-06 0.199E-03 0.40 5.3 T 9 -161.7271459 -0.258596E-07 0.155E-03 0.40 6.8 T 10 -161.7271459 -0.165097E-07 0.518E-04 0.40 20.4 T 11 -161.7271459 -0.784951E-09 0.560E-04 0.40 18.8 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.040 sec * total energy : -159.7496847 Eh change -0.1173253E-03 Eh gradient norm : 0.0042149 Eh/α predicted -0.9659121E-04 ( -17.67%) displ. norm : 0.3187353 α lambda -0.1347227E-03 maximum displ.: 0.1661290 α in ANC's #1, #4, #7, ... * RMSD in coord.: 0.9697179 α energy gain -0.2059875E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0012685663377551E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010068 0.010211 0.010329 0.010417 0.010496 0.010705 0.010806 0.010960 0.011158 0.011431 0.011832 Highest eigenvalues 2.164808 2.173744 2.186415 2.296667 2.311085 2.311619 ........................................................................ .............................. CYCLE 121 .............................. ........................................................................ 1 -161.7248988 -0.161725E+03 0.899E-02 0.39 0.0 T 2 -161.7245964 0.302375E-03 0.306E-01 0.40 1.0 T 3 -161.7249007 -0.304331E-03 0.640E-02 0.40 1.0 T 4 -161.7249083 -0.761452E-05 0.549E-02 0.40 1.0 T 5 -161.7248972 0.111694E-04 0.680E-02 0.39 1.0 T 6 -161.7249221 -0.249271E-04 0.119E-02 0.40 1.0 T 7 -161.7249230 -0.960197E-06 0.381E-03 0.40 2.8 T 8 -161.7249232 -0.133808E-06 0.133E-03 0.40 7.9 T 9 -161.7249232 -0.111202E-07 0.129E-03 0.40 8.2 T 10 -161.7249232 -0.144854E-07 0.428E-04 0.40 24.7 T 11 -161.7249232 -0.573039E-09 0.444E-04 0.40 23.8 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.040 sec * total energy : -159.7497764 Eh change -0.9165009E-04 Eh gradient norm : 0.0040836 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0563418 α lambda -0.6591233E-04 maximum displ.: 0.0223900 α in ANC's #6, #10, #5, ... ........................................................................ .............................. CYCLE 122 .............................. ........................................................................ 1 -161.7269204 -0.161727E+03 0.133E-02 0.40 0.0 T 2 -161.7269150 0.538336E-05 0.323E-02 0.39 1.0 T 3 -161.7269212 -0.619452E-05 0.105E-02 0.40 1.0 T 4 -161.7269184 0.284288E-05 0.175E-02 0.40 1.0 T 5 -161.7269199 -0.148688E-05 0.135E-02 0.40 1.0 T 6 -161.7269214 -0.149019E-05 0.477E-03 0.40 2.2 T 7 -161.7269216 -0.230982E-06 0.968E-04 0.40 10.9 T 8 -161.7269216 -0.148061E-07 0.377E-04 0.40 28.0 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.040 sec * total energy : -159.7498305 Eh change -0.5410924E-04 Eh gradient norm : 0.0016630 Eh/α predicted -0.3354162E-04 ( -38.01%) displ. norm : 0.2483938 α lambda -0.1187152E-03 maximum displ.: 0.1046481 α in ANC's #6, #10, #5, ... ........................................................................ .............................. CYCLE 123 .............................. ........................................................................ 1 -161.7301926 -0.161730E+03 0.472E-02 0.39 0.0 T 2 -161.7301537 0.389006E-04 0.862E-02 0.38 1.0 T 3 -161.7301975 -0.438293E-04 0.460E-02 0.39 1.0 T 4 -161.7301510 0.464456E-04 0.663E-02 0.40 1.0 T 5 -161.7301789 -0.278944E-04 0.504E-02 0.39 1.0 T 6 -161.7302017 -0.227451E-04 0.141E-02 0.39 1.0 T 7 -161.7302039 -0.217568E-05 0.320E-03 0.39 3.3 T 8 -161.7302039 -0.517612E-07 0.859E-04 0.39 12.3 T 9 -161.7302039 0.166994E-07 0.144E-03 0.39 7.3 T 10 -161.7302039 -0.193958E-07 0.715E-04 0.39 14.7 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.040 sec * total energy : -159.7499197 Eh change -0.8925975E-04 Eh gradient norm : 0.0049336 Eh/α predicted -0.6098606E-04 ( -31.68%) displ. norm : 0.0804545 α lambda -0.4493626E-04 maximum displ.: 0.0340812 α in ANC's #6, #5, #10, ... ........................................................................ .............................. CYCLE 124 .............................. ........................................................................ 1 -161.7290116 -0.161729E+03 0.190E-02 0.38 0.0 T 2 -161.7289899 0.217440E-04 0.717E-02 0.39 1.0 T 3 -161.7290119 -0.220652E-04 0.152E-02 0.39 1.0 T 4 -161.7290111 0.791569E-06 0.193E-02 0.38 1.0 T 5 -161.7290114 -0.254922E-06 0.148E-02 0.38 1.0 T 6 -161.7290127 -0.134483E-05 0.368E-03 0.39 2.9 T 7 -161.7290129 -0.130283E-06 0.175E-03 0.39 6.0 T 8 -161.7290129 -0.239609E-07 0.424E-04 0.39 24.9 T 9 -161.7290129 -0.495618E-09 0.481E-04 0.38 21.9 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.040 sec * total energy : -159.7499593 Eh change -0.3955973E-04 Eh gradient norm : 0.0036182 Eh/α predicted -0.2261327E-04 ( -42.84%) displ. norm : 0.2731811 α lambda -0.1305774E-03 maximum displ.: 0.1133930 α in ANC's #6, #2, #5, ... ........................................................................ .............................. CYCLE 125 .............................. ........................................................................ 1 -161.7255249 -0.161726E+03 0.517E-02 0.37 0.0 T 2 -161.7253228 0.202059E-03 0.194E-01 0.37 1.0 T 3 -161.7255306 -0.207741E-03 0.341E-02 0.37 1.0 T 4 -161.7255273 0.329621E-05 0.447E-02 0.37 1.0 T 5 -161.7255236 0.361559E-05 0.400E-02 0.37 1.0 T 6 -161.7255330 -0.930515E-05 0.122E-02 0.37 1.0 T 7 -161.7255339 -0.991674E-06 0.749E-03 0.37 1.4 T 8 -161.7255345 -0.538370E-06 0.183E-03 0.37 5.7 T 9 -161.7255345 -0.173055E-07 0.130E-03 0.37 8.1 T 10 -161.7255345 -0.113659E-07 0.561E-04 0.37 18.8 T 11 -161.7255345 -0.328222E-08 0.976E-05 0.37 108.0 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.040 sec * total energy : -159.7500450 Eh change -0.8575786E-04 Eh gradient norm : 0.0017142 Eh/α predicted -0.7016129E-04 ( -18.19%) displ. norm : 0.2844220 α lambda -0.4538895E-04 maximum displ.: 0.1160742 α in ANC's #6, #2, #5, ... ........................................................................ .............................. CYCLE 126 .............................. ........................................................................ 1 -161.7242247 -0.161724E+03 0.556E-02 0.36 0.0 T 2 -161.7240663 0.158400E-03 0.186E-01 0.36 1.0 T 3 -161.7242169 -0.150565E-03 0.560E-02 0.36 1.0 T 4 -161.7242218 -0.493298E-05 0.513E-02 0.36 1.0 T 5 -161.7242181 0.378985E-05 0.496E-02 0.36 1.0 T 6 -161.7242312 -0.131260E-04 0.396E-03 0.36 2.7 T 7 -161.7242313 -0.166381E-06 0.252E-03 0.36 4.2 T 8 -161.7242314 -0.354914E-07 0.674E-04 0.36 15.6 T 9 -161.7242314 -0.420292E-08 0.331E-04 0.36 31.9 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.040 sec * total energy : -159.7500897 Eh change -0.4460491E-04 Eh gradient norm : 0.0031137 Eh/α predicted -0.2351340E-04 ( -47.29%) displ. norm : 0.1492671 α lambda -0.4231667E-04 maximum displ.: 0.0656024 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 127 .............................. ........................................................................ 1 -161.7250315 -0.161725E+03 0.322E-02 0.36 0.0 T 2 -161.7249168 0.114710E-03 0.146E-01 0.36 1.0 T 3 -161.7250333 -0.116497E-03 0.203E-02 0.36 1.0 T 4 -161.7250271 0.613408E-05 0.398E-02 0.36 1.0 T 5 -161.7250340 -0.687101E-05 0.155E-02 0.36 1.0 T 6 -161.7250352 -0.119064E-05 0.132E-03 0.36 8.0 T 7 -161.7250352 -0.132610E-07 0.151E-03 0.36 7.0 T 8 -161.7250352 -0.210412E-07 0.532E-04 0.36 19.8 T 9 -161.7250352 -0.108432E-08 0.448E-04 0.36 23.5 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.040 sec * total energy : -159.7501268 Eh change -0.3715695E-04 Eh gradient norm : 0.0024961 Eh/α predicted -0.2163437E-04 ( -41.78%) displ. norm : 0.3335742 α lambda -0.1015297E-03 maximum displ.: 0.1533653 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 128 .............................. ........................................................................ 1 -161.7272146 -0.161727E+03 0.586E-02 0.35 0.0 T 2 -161.7270358 0.178703E-03 0.183E-01 0.36 1.0 T 3 -161.7272076 -0.171722E-03 0.579E-02 0.36 1.0 T 4 -161.7271953 0.122591E-04 0.633E-02 0.35 1.0 T 5 -161.7272197 -0.243973E-04 0.477E-02 0.36 1.0 T 6 -161.7272243 -0.454795E-05 0.119E-02 0.36 1.0 T 7 -161.7272257 -0.139758E-05 0.231E-03 0.36 4.6 T 8 -161.7272256 0.302651E-07 0.253E-03 0.36 4.2 T 9 -161.7272257 -0.599555E-07 0.864E-04 0.36 12.2 T 10 -161.7272257 -0.502052E-08 0.303E-04 0.36 34.8 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.040 sec * total energy : -159.7502031 Eh change -0.7627712E-04 Eh gradient norm : 0.0017067 Eh/α predicted -0.5641665E-04 ( -26.04%) displ. norm : 0.5144168 α lambda -0.7006007E-04 maximum displ.: 0.2447724 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 129 .............................. ........................................................................ 1 -161.7269593 -0.161727E+03 0.920E-02 0.34 0.0 T 2 -161.7263531 0.606241E-03 0.326E-01 0.36 1.0 T 3 -161.7269677 -0.614673E-03 0.637E-02 0.35 1.0 T 4 -161.7267965 0.171235E-03 0.164E-01 0.34 1.0 T 5 -161.7269478 -0.151289E-03 0.548E-02 0.34 1.0 T 6 -161.7269936 -0.457666E-04 0.136E-02 0.35 1.0 T 7 -161.7269951 -0.158762E-05 0.299E-03 0.35 3.5 T 8 -161.7269951 0.135175E-07 0.291E-03 0.35 3.6 T 9 -161.7269952 -0.789625E-07 0.143E-03 0.35 7.3 T 10 -161.7269952 -0.159140E-07 0.452E-04 0.35 23.3 T 11 -161.7269952 0.704347E-09 0.714E-04 0.35 14.8 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.040 sec * total energy : -159.7502701 Eh change -0.6705763E-04 Eh gradient norm : 0.0028479 Eh/α predicted -0.3915496E-04 ( -41.61%) displ. norm : 0.1632307 α lambda -0.3488833E-04 maximum displ.: 0.0850930 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 130 .............................. ........................................................................ 1 -161.7270566 -0.161727E+03 0.243E-02 0.35 0.0 T 2 -161.7270420 0.145421E-04 0.411E-02 0.35 1.0 T 3 -161.7270510 -0.897465E-05 0.416E-02 0.35 1.0 T 4 -161.7270551 -0.410755E-05 0.157E-02 0.35 1.0 T 5 -161.7270523 0.279492E-05 0.364E-02 0.35 1.0 T 6 -161.7270587 -0.635130E-05 0.721E-03 0.35 1.5 T 7 -161.7270590 -0.286555E-06 0.997E-04 0.35 10.6 T 8 -161.7270590 -0.156518E-07 0.556E-04 0.35 18.9 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.040 sec * total energy : -159.7503000 Eh change -0.2985354E-04 Eh gradient norm : 0.0020739 Eh/α predicted -0.1791820E-04 ( -39.98%) displ. norm : 0.2016345 α lambda -0.5388838E-04 maximum displ.: 0.1102338 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 131 .............................. ........................................................................ 1 -161.7269045 -0.161727E+03 0.351E-02 0.35 0.0 T 2 -161.7267695 0.134968E-03 0.149E-01 0.36 1.0 T 3 -161.7269071 -0.137600E-03 0.184E-02 0.36 1.0 T 4 -161.7268685 0.385644E-04 0.477E-02 0.35 1.0 T 5 -161.7269000 -0.314887E-04 0.210E-02 0.35 1.0 T 6 -161.7269112 -0.112154E-04 0.805E-03 0.35 1.3 T 7 -161.7269117 -0.494374E-06 0.116E-03 0.35 9.1 T 8 -161.7269118 -0.128475E-07 0.804E-04 0.35 13.1 T 9 -161.7269118 -0.524989E-08 0.461E-04 0.35 22.9 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.040 sec * total energy : -159.7503420 Eh change -0.4199366E-04 Eh gradient norm : 0.0010296 Eh/α predicted -0.2804153E-04 ( -33.22%) displ. norm : 0.3105258 α lambda -0.3967747E-04 maximum displ.: 0.1741261 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 132 .............................. ........................................................................ 1 -161.7256434 -0.161726E+03 0.550E-02 0.35 0.0 T 2 -161.7252988 0.344615E-03 0.244E-01 0.36 1.0 T 3 -161.7256509 -0.352077E-03 0.308E-02 0.36 1.0 T 4 -161.7256301 0.207602E-04 0.295E-02 0.35 1.0 T 5 -161.7256387 -0.852763E-05 0.596E-02 0.36 1.0 T 6 -161.7256563 -0.175861E-04 0.160E-02 0.35 1.0 T 7 -161.7256593 -0.303323E-05 0.200E-03 0.36 5.3 T 8 -161.7256593 -0.282602E-07 0.121E-03 0.36 8.7 T 9 -161.7256593 -0.131022E-07 0.645E-04 0.36 16.3 T 10 -161.7256593 -0.123103E-08 0.315E-04 0.36 33.4 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.040 sec * total energy : -159.7503790 Eh change -0.3704903E-04 Eh gradient norm : 0.0021413 Eh/α predicted -0.2069258E-04 ( -44.15%) displ. norm : 0.0851935 α lambda -0.1585888E-04 maximum displ.: 0.0509592 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 133 .............................. ........................................................................ 1 -161.7259650 -0.161726E+03 0.147E-02 0.36 0.0 T 2 -161.7259372 0.278226E-04 0.718E-02 0.36 1.0 T 3 -161.7259658 -0.285666E-04 0.852E-03 0.36 1.2 T 4 -161.7259655 0.281075E-06 0.125E-02 0.36 1.0 T 5 -161.7259654 0.775448E-07 0.669E-03 0.36 1.6 T 6 -161.7259659 -0.510762E-06 0.209E-03 0.36 5.0 T 7 -161.7259659 -0.424259E-07 0.584E-04 0.36 18.1 T 8 -161.7259659 -0.115759E-08 0.187E-04 0.36 56.3 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.040 sec * total energy : -159.7503933 Eh change -0.1423336E-04 Eh gradient norm : 0.0017779 Eh/α predicted -0.7991567E-05 ( -43.85%) displ. norm : 0.2074548 α lambda -0.3394549E-04 maximum displ.: 0.1244038 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 134 .............................. ........................................................................ 1 -161.7271150 -0.161727E+03 0.464E-02 0.36 0.0 T 2 -161.7269070 0.208041E-03 0.211E-01 0.36 1.0 T 3 -161.7271204 -0.213436E-03 0.312E-02 0.36 1.0 T 4 -161.7271204 0.467763E-07 0.330E-02 0.36 1.0 T 5 -161.7271241 -0.373476E-05 0.135E-02 0.36 1.0 T 6 -161.7271251 -0.980999E-06 0.366E-03 0.36 2.9 T 7 -161.7271253 -0.183691E-06 0.675E-04 0.36 15.6 T 8 -161.7271253 -0.100302E-07 0.445E-04 0.36 23.7 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.040 sec * total energy : -159.7504285 Eh change -0.3517556E-04 Eh gradient norm : 0.0010834 Eh/α predicted -0.1729871E-04 ( -50.82%) displ. norm : 0.1629549 α lambda -0.1637636E-04 maximum displ.: 0.1003038 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 135 .............................. ........................................................................ 1 -161.7269948 -0.161727E+03 0.345E-02 0.36 0.0 T 2 -161.7269101 0.846253E-04 0.145E-01 0.36 1.0 T 3 -161.7269977 -0.875687E-04 0.185E-02 0.36 1.0 T 4 -161.7269950 0.275180E-05 0.301E-02 0.36 1.0 T 5 -161.7269981 -0.313439E-05 0.794E-03 0.36 1.3 T 6 -161.7269990 -0.901837E-06 0.634E-03 0.36 1.7 T 7 -161.7269994 -0.388686E-06 0.141E-03 0.36 7.5 T 8 -161.7269994 -0.112844E-07 0.375E-04 0.36 28.1 T 9 -161.7269994 -0.225447E-08 0.232E-04 0.36 45.5 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.040 sec * total energy : -159.7504479 Eh change -0.1942306E-04 Eh gradient norm : 0.0013232 Eh/α predicted -0.8288266E-05 ( -57.33%) displ. norm : 0.1749867 α lambda -0.1836113E-04 maximum displ.: 0.1078086 α in ANC's #2, #1, #10, ... ........................................................................ .............................. CYCLE 136 .............................. ........................................................................ 1 -161.7269398 -0.161727E+03 0.378E-02 0.36 0.0 T 2 -161.7268663 0.734730E-04 0.146E-01 0.36 1.0 T 3 -161.7269436 -0.772559E-04 0.118E-02 0.36 1.0 T 4 -161.7269353 0.830705E-05 0.208E-02 0.36 1.0 T 5 -161.7269421 -0.684532E-05 0.209E-02 0.36 1.0 T 6 -161.7269434 -0.129310E-05 0.110E-02 0.36 1.0 T 7 -161.7269447 -0.126045E-05 0.138E-03 0.36 7.6 T 8 -161.7269447 -0.605746E-08 0.775E-04 0.36 13.6 T 9 -161.7269447 -0.637340E-08 0.385E-04 0.36 27.4 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.040 sec * total energy : -159.7504705 Eh change -0.2267312E-04 Eh gradient norm : 0.0013864 Eh/α predicted -0.9307255E-05 ( -58.95%) displ. norm : 0.2340975 α lambda -0.2408297E-04 maximum displ.: 0.1445277 α in ANC's #2, #1, #12, ... ........................................................................ .............................. CYCLE 137 .............................. ........................................................................ 1 -161.7266405 -0.161727E+03 0.457E-02 0.36 0.0 T 2 -161.7265511 0.894197E-04 0.164E-01 0.37 1.0 T 3 -161.7266403 -0.891863E-04 0.328E-02 0.36 1.0 T 4 -161.7266395 0.748376E-06 0.402E-02 0.36 1.0 T 5 -161.7266320 0.749839E-05 0.257E-02 0.36 1.0 T 6 -161.7266459 -0.139285E-04 0.161E-02 0.36 1.0 T 7 -161.7266482 -0.224920E-05 0.221E-03 0.36 4.8 T 8 -161.7266482 0.695707E-09 0.152E-03 0.36 7.0 T 9 -161.7266482 -0.251303E-07 0.466E-04 0.36 22.6 T 10 -161.7266482 -0.643752E-10 0.230E-04 0.36 45.8 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.040 sec * total energy : -159.7504977 Eh change -0.2713656E-04 Eh gradient norm : 0.0010791 Eh/α predicted -0.1233642E-04 ( -54.54%) displ. norm : 0.2210205 α lambda -0.1754807E-04 maximum displ.: 0.1393809 α in ANC's #2, #1, #12, ... ........................................................................ .............................. CYCLE 138 .............................. ........................................................................ 1 -161.7260579 -0.161726E+03 0.306E-02 0.36 0.0 T 2 -161.7260395 0.184564E-04 0.672E-02 0.37 1.0 T 3 -161.7260584 -0.189895E-04 0.278E-02 0.36 1.0 T 4 -161.7260533 0.519052E-05 0.378E-02 0.36 1.0 T 5 -161.7260568 -0.354186E-05 0.173E-02 0.36 1.0 T 6 -161.7260606 -0.379244E-05 0.165E-02 0.36 1.0 T 7 -161.7260628 -0.219015E-05 0.146E-03 0.36 7.2 T 8 -161.7260628 -0.971440E-08 0.975E-04 0.36 10.8 T 9 -161.7260628 -0.789328E-08 0.503E-04 0.36 21.0 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.040 sec * total energy : -159.7505163 Eh change -0.1857939E-04 Eh gradient norm : 0.0007986 Eh/α predicted -0.8966525E-05 ( -51.74%) displ. norm : 0.1619644 α lambda -0.1074311E-04 maximum displ.: 0.1051125 α in ANC's #2, #1, #13, ... ........................................................................ .............................. CYCLE 139 .............................. ........................................................................ 1 -161.7261667 -0.161726E+03 0.230E-02 0.36 0.0 T 2 -161.7261528 0.139374E-04 0.545E-02 0.36 1.0 T 3 -161.7261646 -0.118208E-04 0.294E-02 0.36 1.0 T 4 -161.7261679 -0.324805E-05 0.177E-02 0.36 1.0 T 5 -161.7261681 -0.225955E-06 0.110E-02 0.36 1.0 T 6 -161.7261688 -0.658640E-06 0.104E-02 0.36 1.0 T 7 -161.7261696 -0.816732E-06 0.901E-04 0.36 11.7 T 8 -161.7261696 -0.111433E-07 0.665E-04 0.36 15.9 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.040 sec * total energy : -159.7505283 Eh change -0.1198991E-04 Eh gradient norm : 0.0008239 Eh/α predicted -0.5437463E-05 ( -54.65%) displ. norm : 0.1416215 α lambda -0.9249246E-05 maximum displ.: 0.0924439 α in ANC's #2, #1, #13, ... ........................................................................ .............................. CYCLE 140 .............................. ........................................................................ 1 -161.7261950 -0.161726E+03 0.163E-02 0.36 0.0 T 2 -161.7261795 0.155255E-04 0.463E-02 0.36 1.0 T 3 -161.7261952 -0.157731E-04 0.165E-02 0.36 1.0 T 4 -161.7261946 0.651605E-06 0.159E-02 0.36 1.0 T 5 -161.7261946 -0.240550E-07 0.190E-02 0.36 1.0 T 6 -161.7261964 -0.181774E-05 0.209E-03 0.36 5.1 T 7 -161.7261965 -0.570502E-07 0.644E-04 0.36 16.4 T 8 -161.7261965 -0.479500E-08 0.252E-04 0.36 41.8 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.040 sec * total energy : -159.7505392 Eh change -0.1097367E-04 Eh gradient norm : 0.0007186 Eh/α predicted -0.4669886E-05 ( -57.44%) displ. norm : 0.1570780 α lambda -0.9900559E-05 maximum displ.: 0.1024422 α in ANC's #2, #1, #13, ... ........................................................................ .............................. CYCLE 141 .............................. ........................................................................ 1 -161.7261899 -0.161726E+03 0.178E-02 0.36 0.0 T 2 -161.7261679 0.220760E-04 0.628E-02 0.36 1.0 T 3 -161.7261904 -0.225452E-04 0.146E-02 0.36 1.0 T 4 -161.7261897 0.675996E-06 0.158E-02 0.36 1.0 T 5 -161.7261899 -0.135093E-06 0.193E-02 0.36 1.0 T 6 -161.7261912 -0.135751E-05 0.254E-03 0.36 4.1 T 7 -161.7261913 -0.749411E-07 0.102E-03 0.36 10.4 T 8 -161.7261913 -0.735233E-08 0.298E-04 0.36 35.4 T 9 -161.7261913 0.369482E-12 0.339E-04 0.36 31.1 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.040 sec * total energy : -159.7505504 Eh change -0.1117731E-04 Eh gradient norm : 0.0007343 Eh/α predicted -0.5007621E-05 ( -55.20%) displ. norm : 0.1608791 α lambda -0.8771811E-05 maximum displ.: 0.1053538 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 142 .............................. ........................................................................ 1 -161.7261929 -0.161726E+03 0.177E-02 0.35 0.0 T 2 -161.7261750 0.179093E-04 0.590E-02 0.35 1.0 T 3 -161.7261929 -0.178836E-04 0.165E-02 0.35 1.0 T 4 -161.7261934 -0.480499E-06 0.120E-02 0.35 1.0 T 5 -161.7261920 0.135106E-05 0.207E-02 0.36 1.0 T 6 -161.7261939 -0.187985E-05 0.265E-03 0.35 4.0 T 7 -161.7261939 -0.672534E-07 0.688E-04 0.35 15.3 T 8 -161.7261940 -0.396577E-08 0.274E-04 0.35 38.4 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.040 sec * total energy : -159.7505596 Eh change -0.9166505E-05 Eh gradient norm : 0.0006381 Eh/α predicted -0.4440522E-05 ( -51.56%) displ. norm : 0.1256042 α lambda -0.5993703E-05 maximum displ.: 0.0835488 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 143 .............................. ........................................................................ 1 -161.7263493 -0.161726E+03 0.128E-02 0.35 0.0 T 2 -161.7263368 0.124233E-04 0.472E-02 0.35 1.0 T 3 -161.7263496 -0.127629E-04 0.880E-03 0.35 1.2 T 4 -161.7263494 0.226986E-06 0.921E-03 0.35 1.1 T 5 -161.7263490 0.329451E-06 0.139E-02 0.35 1.0 T 6 -161.7263499 -0.817981E-06 0.255E-03 0.35 4.1 T 7 -161.7263499 -0.590781E-07 0.594E-04 0.35 17.7 T 8 -161.7263499 -0.212958E-08 0.276E-04 0.35 38.1 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.040 sec * total energy : -159.7505663 Eh change -0.6728655E-05 Eh gradient norm : 0.0006378 Eh/α predicted -0.3019012E-05 ( -55.13%) displ. norm : 0.1215572 α lambda -0.5807383E-05 maximum displ.: 0.0814237 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 144 .............................. ........................................................................ 1 -161.7262648 -0.161726E+03 0.119E-02 0.35 0.0 T 2 -161.7262605 0.425408E-05 0.320E-02 0.35 1.0 T 3 -161.7262649 -0.443132E-05 0.832E-03 0.35 1.3 T 4 -161.7262630 0.194182E-05 0.186E-02 0.35 1.0 T 5 -161.7262647 -0.174805E-05 0.795E-03 0.35 1.3 T 6 -161.7262651 -0.387744E-06 0.153E-03 0.35 6.9 T 7 -161.7262651 -0.224591E-07 0.666E-04 0.35 15.8 T 8 -161.7262652 -0.333148E-08 0.224E-04 0.35 47.1 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.040 sec * total energy : -159.7505730 Eh change -0.6695229E-05 Eh gradient norm : 0.0006743 Eh/α predicted -0.2927031E-05 ( -56.28%) displ. norm : 0.1469735 α lambda -0.6663767E-05 maximum displ.: 0.0977992 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 145 .............................. ........................................................................ 1 -161.7261302 -0.161726E+03 0.167E-02 0.35 0.0 T 2 -161.7261154 0.148838E-04 0.561E-02 0.35 1.0 T 3 -161.7261299 -0.145748E-04 0.156E-02 0.35 1.0 T 4 -161.7261304 -0.454949E-06 0.123E-02 0.35 1.0 T 5 -161.7261299 0.462399E-06 0.165E-02 0.35 1.0 T 6 -161.7261310 -0.104171E-05 0.249E-03 0.35 4.2 T 7 -161.7261310 -0.421110E-07 0.732E-04 0.35 14.4 T 8 -161.7261310 -0.327162E-08 0.272E-04 0.35 38.8 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.040 sec * total energy : -159.7505801 Eh change -0.7098864E-05 Eh gradient norm : 0.0006390 Eh/α predicted -0.3364667E-05 ( -52.60%) displ. norm : 0.1394626 α lambda -0.5355145E-05 maximum displ.: 0.0931677 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 146 .............................. ........................................................................ 1 -161.7262091 -0.161726E+03 0.193E-02 0.35 0.0 T 2 -161.7261716 0.374849E-04 0.871E-02 0.35 1.0 T 3 -161.7262098 -0.381813E-04 0.119E-02 0.35 1.0 T 4 -161.7262095 0.276253E-06 0.147E-02 0.35 1.0 T 5 -161.7262094 0.606891E-07 0.127E-02 0.35 1.0 T 6 -161.7262102 -0.758851E-06 0.333E-03 0.35 3.2 T 7 -161.7262103 -0.697286E-07 0.162E-03 0.35 6.5 T 8 -161.7262103 -0.328622E-07 0.429E-04 0.35 24.6 T 9 -161.7262103 0.679705E-09 0.505E-04 0.35 20.9 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.040 sec * total energy : -159.7505858 Eh change -0.5733338E-05 Eh gradient norm : 0.0006031 Eh/α predicted -0.2704791E-05 ( -52.82%) displ. norm : 0.1340038 α lambda -0.4514875E-05 maximum displ.: 0.0886459 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 147 .............................. ........................................................................ 1 -161.7260339 -0.161726E+03 0.217E-02 0.35 0.0 T 2 -161.7259665 0.673905E-04 0.112E-01 0.35 1.0 T 3 -161.7260355 -0.689863E-04 0.102E-02 0.35 1.0 T 4 -161.7260348 0.743766E-06 0.123E-02 0.35 1.0 T 5 -161.7260343 0.451803E-06 0.209E-02 0.35 1.0 T 6 -161.7260358 -0.148874E-05 0.564E-03 0.35 1.9 T 7 -161.7260361 -0.291577E-06 0.158E-03 0.35 6.7 T 8 -161.7260361 -0.212946E-07 0.717E-04 0.35 14.7 T 9 -161.7260361 -0.165102E-08 0.612E-04 0.35 17.2 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.040 sec * total energy : -159.7505906 Eh change -0.4790546E-05 Eh gradient norm : 0.0005385 Eh/α predicted -0.2278334E-05 ( -52.44%) displ. norm : 0.1207577 α lambda -0.3696666E-05 maximum displ.: 0.0792778 α in ANC's #2, #1, #4, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 147 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0326691 Eh -20.5002 kcal/mol total RMSD : 2.9511434 a0 1.5617 Å total power (kW/mol): -0.5834875 (step) -3.3584 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 25.540 sec optimizer setup ... 0 min, 0.001 sec ( 0.005%) model hessian ... 0 min, 0.780 sec ( 3.054%) ANC generation ... 0 min, 0.047 sec ( 0.186%) coordinate transformation ... 0 min, 0.010 sec ( 0.038%) single point calculation ... 0 min, 24.523 sec ( 96.019%) optimization log ... 0 min, 0.069 sec ( 0.270%) hessian update ... 0 min, 0.011 sec ( 0.042%) rational function ... 0 min, 0.057 sec ( 0.222%) ================ final structure: ================ 90 xtb: 6.5.1 (b24c23e) N -2.17925226665788 1.39810674466784 3.97834629777528 Mo -3.96193495443157 1.98380372639022 4.71888352613545 N -4.49241027332974 1.08472857318025 6.40410449325962 C -3.65631079844190 0.78421687982741 7.52823992016623 C -2.24536230865609 1.25035997399043 7.11656759303983 N -2.32305149053569 2.44890021596626 6.25269977718980 C -1.02949071217026 2.68699756030429 5.58546884259747 C -0.84652781240089 1.71989277508897 4.40514939439833 C -2.66815572209439 3.63277977536921 7.06192445326011 C -3.39253395268966 4.63068354450497 6.17111167784858 N -4.40256959606013 3.86691603703960 5.46496389308192 H -0.26475799954710 2.19808918788489 3.60660538169292 H -0.31312960536645 0.80812585865489 4.70409161444718 H -1.04187229291392 3.71010815348880 5.20499715676710 H -0.20579037404066 2.58709481040574 6.30104065934133 H -3.86062211261496 5.42724357977776 6.75963751539745 H -2.72014625947282 5.11701150286572 5.45158514908931 H -3.35346216971570 3.33324701466936 7.85820504165711 H -1.77304164138528 4.07309591516536 7.51251804504435 H -3.64169273221667 -0.29297942838393 7.73258511562969 H -4.01640750575004 1.29389578276356 8.43229207133588 H -1.77550527729764 0.45116450140757 6.53857146770356 H -1.63461160460532 1.46067720925626 8.00123530395980 C -10.49207082741230 -1.26467786898856 0.85417375341108 C -9.09223903962494 -0.74591740942128 0.72050258234801 O -8.70985346121893 -0.15256506616119 -0.27047409427576 C -8.16974243889434 -0.96009602483053 1.86802413427454 C -8.60917511046533 -1.25878228065400 3.15819311463711 C -7.70170296087211 -1.36975620419790 4.19531538436187 C -6.35889853952425 -1.15181977731510 3.94403679348766 F -5.47772487487776 -1.25808202662776 4.96544626594210 C -5.88363669607782 -0.86536237419908 2.66874525277520 C -4.42342501104254 -0.65486155643350 2.40345210712934 O -3.83830000470764 -1.28409996368506 1.52550505061437 N -3.84177682586578 0.25479262327807 3.22032898980706 C -2.51259088912082 0.46233449272021 3.14303170737238 C -6.80521379657060 -0.79931462789594 1.63684391132729 C -8.70173041439632 11.06685281262808 0.74820134631381 C -8.27213287615969 9.63564233001751 0.90333294612949 O -8.74284844256946 8.74607856468985 0.22098822083044 C -7.24042084763270 9.34141026980280 1.93722362897096 C -6.64125281992074 10.32389222663954 2.72704785684684 C -5.69033504227009 9.97419040759756 3.66733589160950 C -5.34569031231563 8.64384842319551 3.83536021021357 F -4.39555635755810 8.35282806168398 4.74570845732761 C -5.92492612946153 7.63554923142166 3.06797251127100 C -5.59804986184212 6.19475577439231 3.21941901814303 O -5.64635233949406 5.41691452900128 2.24128822581834 N -5.18051839580716 5.81376742296919 4.42911903855524 C -5.21752462469782 4.51988303425300 4.69137786211088 C -6.86299682123310 8.01286966567697 2.11618990898941 C -6.29663145153855 1.99283534352737 -1.27946233240956 C -5.90038833532883 2.10473114479810 0.15482696268672 O -4.74529139037779 1.92083132831948 0.52383790436570 C -6.96806477461552 2.40500756839645 1.13477692066805 C -8.21036030452940 2.92535891590213 0.76229295240128 C -9.17924024819626 3.14581085746426 1.72069400536337 C -8.92931932529448 2.81013388705205 3.04100047295489 F -9.90586791365064 3.03594972349016 3.93963001635313 C -7.70630974751086 2.27442550815523 3.44864859370390 C -7.46390904556827 1.80978826529076 4.84887970184880 O -8.39167337767689 1.54378311381471 5.61357936021449 N -6.15482162038394 1.67532840216099 5.16768539423954 C -5.78847153773027 1.16539507131702 6.36097043500175 C -6.73047293710512 2.10954885698501 2.47344926205484 H -11.02199411115954 -0.67175299396821 1.59768298559709 H -11.00581618771014 -1.17434063593267 -0.09936735805167 H -10.48487243463098 -2.30108119891778 1.18054488388155 H -9.65747182906034 -1.39236132768663 3.36709775515892 H -8.02612725624785 -1.60113853554147 5.19732721574132 H -1.85358375617319 -0.09900982947094 2.47971487079291 H -6.45798469191267 -0.60315245123807 0.63299117426381 H -9.09216205643203 11.44249196650305 1.69074658755783 H -7.85194022049844 11.67779452843589 0.45345898731004 H -9.47279636012510 11.12879900474006 -0.01540407213246 H -6.90305117078535 11.36214726168721 2.61140812311025 H -5.20624464233861 10.72022082941687 4.27796311496396 H -6.00166650142146 3.92281836512191 4.22284558059188 H -7.31395030332596 7.24636559377256 1.50158309835102 H -5.45749757331828 1.62562807638162 -1.86481379892128 H -6.59451811224072 2.97061411605640 -1.65251179335566 H -7.14667975748373 1.31786788970875 -1.36701543071826 H -8.42057872033058 3.17238286374643 -0.26415748721076 H -10.13676239592038 3.56879290156725 1.46045243088469 H -6.49639028117249 0.89131108730249 7.14256063351105 H -5.77456016859764 1.70513708474048 2.77804446394390 N -3.74227233274210 3.27116426953176 2.74850751405877 H -4.43837314102707 4.02638088206346 2.72519181857842 H -3.99381747855325 2.64468080974566 1.98016147411344 H -2.84958528292761 3.68795987076817 2.49753311160808 Bond Distances (Angstroems) --------------------------- N1-Mo2=2.0173 N1-C8=1.4359 N1-C36=1.2979 Mo2-N1=2.0173 Mo2-N3=1.9823 Mo2-N6=2.2923 Mo2-N11=2.0729 Mo2-N35=2.2912 Mo2-C36=2.6266 Mo2-C50=2.8300 Mo2-N63=2.2595 Mo2-C64=2.5889 Mo2-N87=2.3639 N3-Mo2=1.9823 N3-C4=1.4328 N3-C64=1.2993 C4-N3=1.4328 C4-C5=1.5419 C4-H20=1.0965 C4-H21=1.0985 C5-C4=1.5419 C5-N6=1.4795 C5-H22=1.0925 C5-H23=1.0954 N6-Mo2=2.2923 N6-C5=1.4795 N6-C7=1.4749 N6-C9=1.4750 C7-N6=1.4749 C7-C8=1.5369 C7-H14=1.0916 C7-H15=1.0957 C8-N1=1.4359 C8-C7=1.5369 C8-H12=1.0976 C8-H13=1.0978 C9-N6=1.4750 C9-C10=1.5212 C9-H18=1.0924 C9-H19=1.0946 C10-C9=1.5212 C10-N11=1.4499 C10-H16=1.0954 C10-H17=1.0983 N11-Mo2=2.0729 N11-C10=1.4499 N11-C50=1.2996 H12-C8=1.0976 H13-C8=1.0978 H14-C7=1.0916 H15-C7=1.0957 H16-C10=1.0954 H17-C10=1.0983 H18-C9=1.0924 H19-C9=1.0946 H20-C4=1.0965 H21-C4=1.0985 H22-C5=1.0925 H23-C5=1.0954 C24-C25=1.4988 C24-H66=1.0887 C24-H67=1.0869 C24-H68=1.0866 C25-C24=1.4988 C25-O26=1.2167 C25-C27=1.4878 O26-C25=1.2167 C27-C25=1.4878 C27-C28=1.3953 C27-C37=1.3933 C28-C27=1.3953 C28-C29=1.3825 C28-H69=1.0772 C29-C28=1.3825 C29-C30=1.3834 C29-H70=1.0783 C30-C29=1.3834 C30-F31=1.3532 C30-C32=1.3908 F31-C30=1.3532 C32-C30=1.3908 C32-C33=1.4990 C32-C37=1.3851 C33-C32=1.4990 C33-O34=1.2285 C33-N35=1.3539 O34-C33=1.2285 N35-Mo2=2.2912 N35-C33=1.3539 N35-C36=1.3475 C36-N1=1.2979 C36-Mo2=2.6266 C36-N35=1.3475 C36-H71=1.0906 C37-C27=1.3933 C37-C32=1.3851 C37-H72=1.0802 C38-C39=1.5023 C38-H73=1.0872 C38-H74=1.0873 C38-H75=1.0870 C39-C38=1.5023 C39-O40=1.2159 C39-C41=1.4899 O40-C39=1.2159 C41-C39=1.4899 C41-C42=1.3957 C41-C51=1.3927 C42-C41=1.3957 C42-C43=1.3823 C42-H76=1.0770 C43-C42=1.3823 C43-C44=1.3845 C43-H77=1.0788 C44-C43=1.3845 C44-F45=1.3477 C44-C46=1.3932 F45-C44=1.3477 C46-C44=1.3932 C46-C47=1.4851 C46-C51=1.3886 C47-C46=1.4851 C47-O48=1.2506 C47-N49=1.3352 O48-C47=1.2506 N49-C47=1.3352 N49-C50=1.3207 C50-Mo2=2.8300 C50-N11=1.2996 C50-N49=1.3207 C50-H78=1.0913 C51-C41=1.3927 C51-C46=1.3886 C51-H79=1.0810 C52-C53=1.4922 C52-H80=1.0870 C52-H81=1.0881 C52-H82=1.0890 C53-C52=1.4922 C53-O54=1.2265 C53-C55=1.4800 O54-C53=1.2265 C55-C53=1.4800 C55-C56=1.3974 C55-C65=1.3913 C56-C55=1.3974 C56-C57=1.3805 C56-H83=1.0765 C57-C56=1.3805 C57-C58=1.3850 C57-H84=1.0787 C58-C57=1.3850 C58-F59=1.3462 C58-C60=1.3960 F59-C58=1.3462 C60-C58=1.3960 C60-C61=1.4951 C60-C65=1.3894 C61-C60=1.4951 C61-O62=1.2314 C61-N63=1.3540 O62-C61=1.2314 N63-Mo2=2.2595 N63-C61=1.3540 N63-C64=1.3484 C64-Mo2=2.5889 C64-N3=1.2993 C64-N63=1.3484 C64-H85=1.0896 C65-C55=1.3913 C65-C60=1.3894 C65-H86=1.0817 H66-C24=1.0887 H67-C24=1.0869 H68-C24=1.0866 H69-C28=1.0772 H70-C29=1.0783 H71-C36=1.0906 H72-C37=1.0802 H73-C38=1.0872 H74-C38=1.0873 H75-C38=1.0870 H76-C42=1.0770 H77-C43=1.0788 H78-C50=1.0913 H79-C51=1.0810 H80-C52=1.0870 H81-C52=1.0881 H82-C52=1.0890 H83-C56=1.0765 H84-C57=1.0787 H85-C64=1.0896 H86-C65=1.0817 N87-Mo2=2.3639 N87-H88=1.0274 N87-H89=1.0228 N87-H90=1.0167 H88-N87=1.0274 H89-N87=1.0228 H90-N87=1.0167 C H Rav=1.0883 sigma=0.0069 Rmin=1.0765 Rmax=1.0985 33 C C Rav=1.4346 sigma=0.0569 Rmin=1.3805 Rmax=1.5419 30 N H Rav=1.0223 sigma=0.0044 Rmin=1.0167 Rmax=1.0274 3 N C Rav=1.3803 sigma=0.0670 Rmin=1.2979 Rmax=1.4795 15 O C Rav=1.2283 sigma=0.0115 Rmin=1.2159 Rmax=1.2506 6 F C Rav=1.3490 sigma=0.0030 Rmin=1.3462 Rmax=1.3532 3 Mo C Rav=2.6818 sigma=0.1059 Rmin=2.5889 Rmax=2.8300 3 Mo N Rav=2.1828 sigma=0.1425 Rmin=1.9823 Rmax=2.3639 7 selected bond angles (degree) -------------------- C8-N1-Mo2=130.24 C36-N1-Mo2=102.63 C36-N1-C8=126.25 N3-Mo2-N1=114.64 N6-Mo2-N1= 70.90 N6-Mo2-N3= 73.41 N11-Mo2-N1=125.71 N11-Mo2-N3= 92.82 N11-Mo2-N6= 74.15 N35-Mo2-N1= 59.63 N35-Mo2-N3=103.17 N35-Mo2-N6=123.59 N35-Mo2-N11=158.76 C36-Mo2-N1= 28.83 C36-Mo2-N3=113.27 C36-Mo2-N6= 97.15 C36-Mo2-N11=149.26 C36-Mo2-N35= 30.85 C50-Mo2-N1=130.44 C50-Mo2-N3=107.22 C50-Mo2-N6= 98.16 C50-Mo2-N11= 25.19 C50-Mo2-N35=133.88 C50-Mo2-C36=139.30 N63-Mo2-N1=152.99 N63-Mo2-N3= 60.63 N63-Mo2-N6=126.06 N63-Mo2-N11= 81.15 N63-Mo2-N35= 94.46 N63-Mo2-C36=125.14 N63-Mo2-C50= 72.16 C64-Mo2-N1=139.87 C64-Mo2-N3= 29.38 C64-Mo2-N6= 98.29 C64-Mo2-N11= 84.77 C64-Mo2-N35=102.32 C64-Mo2-C36=125.93 C64-Mo2-C50= 88.65 C64-Mo2-N63= 31.37 N87-Mo2-N1= 76.70 N87-Mo2-N3=168.66 N87-Mo2-N6=112.38 N87-Mo2-N11= 79.92 N87-Mo2-N35= 82.01 N87-Mo2-C36= 76.35 N87-Mo2-C50= 62.94 N87-Mo2-N63=109.27 N87-Mo2-C64=140.03 C4-N3-Mo2=127.30 C64-N3-Mo2=102.15 C64-N3-C4=128.40 C5-C4-N3=105.13 H20-C4-N3=111.10 H20-C4-C5=109.54 H21-C4-N3=110.92 H21-C4-C5=112.30 H21-C4-H20=107.87 N6-C5-C4=110.66 H22-C5-C4=108.28 H22-C5-N6=107.84 H23-C5-C4=110.65 H23-C5-N6=110.20 H23-C5-H22=109.14 C5-N6-Mo2=105.30 C7-N6-Mo2=110.92 C7-N6-C5=110.42 C9-N6-Mo2=111.26 C9-N6-C5=110.01 C9-N6-C7=108.90 C8-C7-N6=110.50 H14-C7-N6=107.40 H14-C7-C8=108.87 H15-C7-N6=110.44 H15-C7-C8=110.78 H15-C7-H14=108.76 C7-C8-N1=105.00 H12-C8-N1=111.92 H12-C8-C7=110.35 H13-C8-N1=110.23 H13-C8-C7=111.80 H13-C8-H12=107.60 C10-C9-N6=108.46 H18-C9-N6=109.06 H18-C9-C10=107.94 H19-C9-N6=110.94 H19-C9-C10=111.51 H19-C9-H18=108.86 N11-C10-C9=105.75 H16-C10-C9=111.46 H16-C10-N11=110.31 H17-C10-C9=112.49 H17-C10-N11=109.92 H17-C10-H16=106.95 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=284.35 N3-Mo2-N1-C36= 93.90 N6-Mo2-N1-C8=344.93 N6-Mo2-N1-C36=154.48 N11-Mo2-N1-C8= 37.70 N11-Mo2-N1-C36=207.24 N35-Mo2-N1-C8=193.11 N35-Mo2-N1-C36= 2.65 C36-Mo2-N1-C8=190.46 C50-Mo2-N1-C8= 69.31 C50-Mo2-N1-C36=238.86 N63-Mo2-N1-C8=211.12 N63-Mo2-N1-C36= 20.66 C64-Mo2-N1-C8=264.96 C64-Mo2-N1-C36= 74.50 N87-Mo2-N1-C8=104.66 N87-Mo2-N1-C36=274.21 C4-N3-Mo2-N1= 41.55 C4-N3-Mo2-N6=342.37 C4-N3-Mo2-N11=269.83 C4-N3-Mo2-N35=103.91 C4-N3-Mo2-C36= 73.13 C4-N3-Mo2-C50=248.77 C4-N3-Mo2-N63=191.62 C4-N3-Mo2-C64=195.69 C4-N3-Mo2-N87=220.01 C64-N3-Mo2-N1=205.86 C64-N3-Mo2-N6=146.68 C64-N3-Mo2-N11= 74.14 C64-N3-Mo2-N35=268.22 C64-N3-Mo2-C36=237.44 C64-N3-Mo2-C50= 53.09 C64-N3-Mo2-N63=355.93 C64-N3-Mo2-N87= 24.32 C5-C4-N3-Mo2=357.41 C5-C4-N3-C64=197.12 H20-C4-N3-Mo2=239.00 H20-C4-N3-C64= 78.71 H21-C4-N3-Mo2=119.03 H21-C4-N3-C64=318.74 N6-C5-C4-N3= 33.78 N6-C5-C4-H20=153.24 N6-C5-C4-H21=273.07 H22-C5-C4-N3=275.80 H22-C5-C4-H20= 35.25 H22-C5-C4-H21=155.09 H23-C5-C4-N3=156.22 H23-C5-C4-H20=275.68 H23-C5-C4-H21= 35.51 C5-N6-Mo2-N1=268.80 C5-N6-Mo2-N3= 33.10 C5-N6-Mo2-N11=131.02 C5-N6-Mo2-N35=298.08 C5-N6-Mo2-C36=280.89 C5-N6-Mo2-C50=138.72 C5-N6-Mo2-N63= 64.88 C5-N6-Mo2-C64= 48.90 C5-N6-Mo2-N87=202.74 C7-N6-Mo2-N1= 28.26 C7-N6-Mo2-N3=152.56 C7-N6-Mo2-N11=250.48 C7-N6-Mo2-N35= 57.54 C7-N6-Mo2-C36= 40.35 C7-N6-Mo2-C50=258.18 C7-N6-Mo2-N63=184.35 C7-N6-Mo2-C64=168.36 C7-N6-Mo2-N87=322.21 C9-N6-Mo2-N1=149.65 C9-N6-Mo2-N3=273.95 C9-N6-Mo2-N11= 11.87 C9-N6-Mo2-N35=178.93 C9-N6-Mo2-C36=161.74 C9-N6-Mo2-C50= 19.57 C9-N6-Mo2-N63=305.73 C9-N6-Mo2-C64=289.75 C9-N6-Mo2-N87= 83.59 Mo2-N6-C5-C4=314.27 Mo2-N6-C5-H22= 72.52 Mo2-N6-C5-H23=191.57 C7-N6-C5-C4=194.47 C7-N6-C5-H22=312.73 C7-N6-C5-H23= 71.77 C9-N6-C5-C4= 74.25 C9-N6-C5-H22=192.51 C9-N6-C5-H23=311.55 C8-C7-N6-Mo2=321.17 C8-C7-N6-C5= 77.51 C8-C7-N6-C9=198.40 H14-C7-N6-Mo2= 79.79 H14-C7-N6-C5=196.14 H14-C7-N6-C9=317.02 H15-C7-N6-Mo2=198.25 H15-C7-N6-C5=314.59 H15-C7-N6-C9= 75.48 C7-C8-N1-Mo2=358.43 C7-C8-N1-C36=191.12 H12-C8-N1-Mo2=238.71 H12-C8-N1-C36= 71.39 H13-C8-N1-Mo2=118.99 H13-C8-N1-C36=311.68 N1-C8-C7-N6= 26.96 N1-C8-C7-H14=269.24 N1-C8-C7-H15=149.69 H12-C8-C7-N6=147.73 H12-C8-C7-H14= 30.00 H12-C8-C7-H15=270.45 H13-C8-C7-N6=267.44 H13-C8-C7-H14=149.72 H13-C8-C7-H15= 30.17 C10-C9-N6-Mo2=323.88 C10-C9-N6-C5=207.58 C10-C9-N6-C7= 86.44 H18-C9-N6-Mo2= 81.19 H18-C9-N6-C5=324.89 H18-C9-N6-C7=203.76 H19-C9-N6-Mo2=201.09 H19-C9-N6-C5= 84.79 H19-C9-N6-C7=323.65 N11-C10-C9-N6= 47.82 N11-C10-C9-H18=289.79 N11-C10-C9-H19=170.27 H16-C10-C9-N6=167.71 H16-C10-C9-H18= 49.68 H16-C10-C9-H19=290.16 H17-C10-C9-N6=287.83 H17-C10-C9-H18=169.80 H17-C10-C9-H19= 50.28 CMA Distance (Angstroems) --------------------------- R(CMA): 2.0231 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 258 : : # atomic orbitals 257 : : # shells 145 : : # electrons 283 : : 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 -161.7260361 -0.161726E+03 0.274E-04 0.35 0.0 T 2 -161.7260361 0.206615E-07 0.190E-03 0.35 5.5 T 3 -161.7260361 -0.205580E-07 0.287E-04 0.35 36.8 T 4 -161.7260361 -0.733706E-09 0.168E-04 0.35 62.6 T *** convergence criteria satisfied after 4 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8510359 -23.1579 ... ... ... ... 136 2.0000 -0.4121417 -11.2149 137 2.0000 -0.4104647 -11.1693 138 2.0000 -0.4101385 -11.1604 139 2.0000 -0.4062488 -11.0546 140 2.0000 -0.3990003 -10.8574 141 1.6393 -0.3304871 -8.9930 142 1.3594 -0.3293972 -8.9634 (HOMO) 143 0.0012 -0.3164314 -8.6105 (LUMO) 144 -0.3066865 -8.3454 145 -0.3005452 -8.1782 146 -0.2956330 -8.0446 147 -0.2859569 -7.7813 ... ... ... 257 1.8971493 51.6241 ------------------------------------------------------------- HL-Gap 0.0129657 Eh 0.3528 eV Fermi-level -0.3263626 Eh -8.8808 eV SCC (total) 0 d, 0 h, 0 min, 0.104 sec SCC setup ... 0 min, 0.002 sec ( 2.059%) Dispersion ... 0 min, 0.002 sec ( 2.110%) classical contributions ... 0 min, 0.000 sec ( 0.174%) integral evaluation ... 0 min, 0.010 sec ( 10.092%) iterations ... 0 min, 0.047 sec ( 45.623%) molecular gradient ... 0 min, 0.040 sec ( 38.639%) printout ... 0 min, 0.001 sec ( 1.257%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -159.750590620643 Eh :: :: total w/o Gsasa/hb -159.712131978084 Eh :: :: gradient norm 0.000538736696 Eh/a0 :: :: HOMO-LUMO gap 0.352814908191 eV :: ::.................................................:: :: SCC energy -161.726036107046 Eh :: :: -> isotropic ES 0.374882065534 Eh :: :: -> anisotropic ES -0.022354260403 Eh :: :: -> anisotropic XC 0.049321309318 Eh :: :: -> dispersion -0.143371766744 Eh :: :: -> Gsolv -0.107961326446 Eh :: :: -> Gelec -0.069502683887 Eh :: :: -> Gsasa -0.042982522431 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.968228509048 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000001 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00054 estimated CPU time 54.38 min estimated wall time 4.54 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 8.62 11.65 14.71 16.22 19.78 24.23 eigval : 29.64 37.67 44.66 46.51 52.14 56.00 eigval : 67.24 69.00 78.02 82.88 84.16 89.09 eigval : 92.66 98.81 108.36 112.05 113.50 127.27 eigval : 136.32 140.43 156.40 157.52 164.52 176.67 eigval : 178.12 190.73 193.60 194.89 199.76 201.03 eigval : 207.08 211.20 217.17 221.17 229.75 240.98 eigval : 250.43 250.98 253.06 271.34 278.12 283.90 eigval : 287.50 287.85 294.13 300.32 306.59 313.95 eigval : 316.75 323.48 325.39 328.41 337.91 345.29 eigval : 352.11 357.89 371.29 383.33 387.94 393.95 eigval : 409.65 416.37 421.37 432.03 440.52 447.14 eigval : 453.69 461.99 467.62 470.51 474.76 478.10 eigval : 479.19 501.86 505.40 521.41 541.28 549.50 eigval : 552.47 557.81 559.85 569.79 576.15 585.92 eigval : 592.11 598.21 615.45 623.89 627.76 635.72 eigval : 644.90 647.51 663.07 667.41 669.26 692.62 eigval : 702.46 706.09 715.36 722.27 734.62 735.80 eigval : 771.81 775.44 783.16 821.01 822.38 823.62 eigval : 824.31 824.74 828.50 856.88 862.40 870.79 eigval : 892.72 898.47 899.25 902.53 905.04 906.21 eigval : 908.38 910.20 922.50 944.78 970.78 975.09 eigval : 980.16 981.64 984.85 990.98 997.51 1003.21 eigval : 1022.30 1036.77 1049.44 1064.41 1071.30 1074.36 eigval : 1078.20 1089.47 1099.25 1100.97 1102.07 1107.79 eigval : 1116.55 1123.99 1128.81 1147.13 1151.63 1155.17 eigval : 1156.01 1159.08 1162.64 1181.25 1186.26 1195.96 eigval : 1200.92 1202.38 1209.26 1213.13 1218.58 1223.23 eigval : 1224.21 1225.31 1226.81 1236.76 1239.91 1269.86 eigval : 1271.55 1274.56 1277.90 1286.93 1294.66 1296.88 eigval : 1320.06 1324.06 1326.50 1328.54 1329.78 1334.75 eigval : 1336.70 1343.09 1345.87 1352.00 1354.93 1355.61 eigval : 1381.62 1392.13 1401.83 1402.67 1431.43 1431.55 eigval : 1434.71 1439.52 1442.42 1443.26 1444.13 1447.64 eigval : 1448.80 1454.37 1456.84 1458.97 1462.38 1463.46 eigval : 1470.35 1514.82 1533.83 1536.32 1547.45 1552.10 eigval : 1559.26 1564.65 1565.45 1567.78 1571.19 1576.56 eigval : 1595.61 1602.53 1623.59 1651.41 1690.73 1693.06 eigval : 2886.47 2889.98 2894.03 2913.93 2922.48 2931.82 eigval : 2934.49 2937.78 2941.31 2942.79 2946.62 2947.06 eigval : 2977.42 2980.94 2986.45 3018.55 3019.36 3025.46 eigval : 3031.70 3035.37 3042.15 3055.01 3056.19 3057.72 eigval : 3057.84 3086.97 3094.47 3105.74 3107.92 3110.45 eigval : 3123.83 3124.07 3129.44 3179.58 3273.99 3389.00 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8510359 -23.1579 ... ... ... ... 130 2.0000 -0.4329822 -11.7820 131 2.0000 -0.4311159 -11.7313 132 2.0000 -0.4228888 -11.5074 133 2.0000 -0.4209805 -11.4555 134 2.0000 -0.4183539 -11.3840 135 2.0000 -0.4167185 -11.3395 136 2.0000 -0.4121416 -11.2149 137 2.0000 -0.4104647 -11.1693 138 2.0000 -0.4101384 -11.1604 139 2.0000 -0.4062488 -11.0546 140 2.0000 -0.3990003 -10.8574 141 1.6393 -0.3304866 -8.9930 142 1.3595 -0.3293967 -8.9633 (HOMO) 143 0.0012 -0.3164313 -8.6105 (LUMO) 144 -0.3066865 -8.3454 145 -0.3005451 -8.1782 146 -0.2956330 -8.0446 147 -0.2859566 -7.7813 148 -0.2834785 -7.7138 149 -0.2626302 -7.1465 150 -0.2620736 -7.1314 151 -0.2546774 -6.9301 152 -0.2487622 -6.7692 153 -0.2345525 -6.3825 ... ... ... 257 1.8971500 51.6241 ------------------------------------------------------------- HL-Gap 0.0129654 Eh 0.3528 eV Fermi-level -0.3263622 Eh -8.8808 eV # Z covCN q C6AA α(0) 1 7 N 2.749 -0.172 24.713 7.383 2 42 Mo 7.077 0.372 372.250 39.683 3 7 N 2.752 -0.161 24.474 7.348 4 6 C 3.782 -0.009 20.758 6.490 5 6 C 3.819 -0.038 21.240 6.559 6 7 N 3.492 -0.086 22.914 7.110 7 6 C 3.792 -0.035 21.206 6.558 8 6 C 3.764 -0.011 20.817 6.503 9 6 C 3.792 -0.033 21.166 6.552 10 6 C 3.808 -0.005 20.657 6.470 11 7 N 2.677 -0.189 25.110 7.442 12 1 H 0.924 0.084 1.934 2.175 13 1 H 0.924 0.089 1.889 2.149 14 1 H 0.924 0.094 1.844 2.123 15 1 H 0.924 0.108 1.713 2.046 16 1 H 0.924 0.083 1.944 2.180 17 1 H 0.923 0.065 2.136 2.286 18 1 H 0.924 0.096 1.825 2.113 19 1 H 0.924 0.104 1.745 2.066 20 1 H 0.924 0.100 1.784 2.089 21 1 H 0.923 0.084 1.940 2.178 22 1 H 0.924 0.100 1.781 2.087 23 1 H 0.924 0.110 1.693 2.035 24 6 C 3.754 -0.150 23.453 6.906 25 6 C 2.819 0.239 23.019 7.861 26 8 O 0.858 -0.404 21.757 6.254 27 6 C 2.968 -0.022 28.563 8.766 28 6 C 2.924 -0.028 28.712 8.787 29 6 C 2.914 -0.045 29.124 8.849 30 6 C 2.789 0.168 24.366 8.086 31 9 F 0.786 -0.210 11.344 3.978 32 6 C 2.970 -0.035 28.861 8.812 33 6 C 2.786 0.290 22.095 7.700 34 8 O 0.858 -0.483 23.414 6.488 35 7 N 2.666 -0.257 26.667 7.670 36 6 C 3.294 0.127 23.707 7.808 37 6 C 2.935 -0.020 28.506 8.756 38 6 C 3.754 -0.149 23.430 6.902 39 6 C 2.818 0.240 22.997 7.857 40 8 O 0.858 -0.404 21.763 6.255 41 6 C 2.966 -0.018 28.454 8.750 42 6 C 2.923 -0.027 28.666 8.780 43 6 C 2.915 -0.047 29.177 8.858 44 6 C 2.786 0.172 24.297 8.074 45 9 F 0.787 -0.218 11.427 3.993 46 6 C 2.969 -0.036 28.883 8.815 47 6 C 2.832 0.284 22.193 7.720 48 8 O 0.858 -0.575 25.520 6.773 49 7 N 1.835 -0.364 30.345 8.163 50 6 C 3.078 0.163 24.419 8.102 51 6 C 2.937 -0.015 28.395 8.739 52 6 C 3.755 -0.152 23.503 6.913 53 6 C 2.820 0.241 22.971 7.853 54 8 O 0.858 -0.439 22.478 6.357 55 6 C 2.968 -0.021 28.518 8.759 56 6 C 2.923 -0.023 28.569 8.765 57 6 C 2.915 -0.049 29.214 8.863 58 6 C 2.787 0.171 24.307 8.076 59 9 F 0.787 -0.213 11.375 3.984 60 6 C 2.968 -0.047 29.158 8.857 61 6 C 2.781 0.277 22.319 7.738 62 8 O 0.858 -0.488 23.517 6.502 63 7 N 2.685 -0.267 26.912 7.705 64 6 C 3.340 0.130 22.857 7.560 65 6 C 2.935 -0.047 29.163 8.857 66 1 H 0.925 0.092 1.860 2.133 67 1 H 0.925 0.085 1.928 2.171 68 1 H 0.925 0.091 1.873 2.140 69 1 H 0.926 0.088 1.896 2.153 70 1 H 0.926 0.084 1.936 2.176 71 1 H 0.924 0.050 2.317 2.381 72 1 H 0.926 0.061 2.188 2.313 73 1 H 0.925 0.089 1.892 2.151 74 1 H 0.925 0.090 1.877 2.142 75 1 H 0.925 0.077 2.013 2.219 76 1 H 0.926 0.091 1.869 2.138 77 1 H 0.926 0.087 1.909 2.160 78 1 H 0.924 0.062 2.179 2.308 79 1 H 0.926 0.062 2.173 2.305 80 1 H 0.925 0.083 1.951 2.184 81 1 H 0.925 0.101 1.780 2.086 82 1 H 0.925 0.112 1.679 2.026 83 1 H 0.926 0.091 1.864 2.135 84 1 H 0.926 0.089 1.890 2.150 85 1 H 0.925 0.052 2.297 2.370 86 1 H 0.927 0.117 1.638 2.001 87 7 N 3.292 -0.443 31.566 8.345 88 1 H 0.859 0.256 0.859 1.452 89 1 H 0.860 0.251 0.881 1.471 90 1 H 0.860 0.184 1.194 1.711 Mol. C6AA /au·bohr⁶ : 107029.994214 Mol. C8AA /au·bohr⁸ : 2900965.829555 Mol. α(0) /au : 513.738339 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 3.480 -- 36 C 1.467 8 C 0.996 2 Mo 0.762 2 42 Mo 5.428 -- 3 N 0.774 1 N 0.762 11 N 0.709 6 N 0.521 35 N 0.493 63 N 0.484 87 N 0.411 36 C 0.153 64 C 0.116 3 7 N 3.497 -- 64 C 1.461 4 C 0.998 2 Mo 0.774 4 6 C 3.968 -- 3 N 0.998 5 C 0.987 21 H 0.948 20 H 0.945 5 6 C 3.956 -- 4 C 0.987 6 N 0.964 23 H 0.957 22 H 0.950 6 7 N 3.529 -- 7 C 0.971 9 C 0.965 5 C 0.964 2 Mo 0.521 7 6 C 3.956 -- 8 C 0.990 6 N 0.971 15 H 0.957 14 H 0.955 8 6 C 3.969 -- 1 N 0.996 7 C 0.990 13 H 0.950 12 H 0.949 9 6 C 3.958 -- 10 C 0.999 6 N 0.965 19 H 0.957 18 H 0.950 10 6 C 3.975 -- 9 C 0.999 11 N 0.985 16 H 0.956 17 H 0.945 11 7 N 3.433 -- 50 C 1.469 10 C 0.985 2 Mo 0.709 49 N 0.112 12 1 H 0.990 -- 8 C 0.949 13 1 H 0.991 -- 8 C 0.950 14 1 H 0.991 -- 7 C 0.955 15 1 H 0.987 -- 7 C 0.957 16 1 H 0.992 -- 10 C 0.956 17 1 H 0.994 -- 10 C 0.945 18 1 H 0.990 -- 9 C 0.950 19 1 H 0.988 -- 9 C 0.957 20 1 H 0.987 -- 4 C 0.945 21 1 H 0.991 -- 4 C 0.948 22 1 H 0.990 -- 5 C 0.950 23 1 H 0.987 -- 5 C 0.957 24 6 C 3.988 -- 25 C 1.021 67 H 0.979 68 H 0.959 66 H 0.944 25 6 C 3.913 -- 26 O 1.790 24 C 1.021 27 C 1.020 26 8 O 2.030 -- 25 C 1.790 27 6 C 3.984 -- 37 C 1.387 28 C 1.378 25 C 1.020 28 6 C 3.975 -- 29 C 1.451 27 C 1.378 69 H 0.961 29 6 C 3.984 -- 28 C 1.451 30 C 1.394 70 H 0.962 37 C 0.102 30 6 C 3.882 -- 29 C 1.394 32 C 1.347 31 F 0.953 31 9 F 1.118 -- 30 C 0.953 32 6 C 3.984 -- 37 C 1.413 30 C 1.347 33 C 0.967 33 6 C 3.938 -- 34 O 1.620 35 N 1.223 32 C 0.967 34 8 O 1.944 -- 33 C 1.620 35 N 0.141 35 7 N 3.347 -- 36 C 1.245 33 C 1.223 2 Mo 0.493 34 O 0.141 36 6 C 3.880 -- 1 N 1.467 35 N 1.245 71 H 0.926 2 Mo 0.153 37 6 C 3.983 -- 32 C 1.413 27 C 1.387 72 H 0.963 29 C 0.102 38 6 C 3.990 -- 39 C 1.016 75 H 0.981 73 H 0.955 74 H 0.952 39 6 C 3.913 -- 40 O 1.799 41 C 1.020 38 C 1.016 40 8 O 2.034 -- 39 C 1.799 41 6 C 3.986 -- 51 C 1.393 42 C 1.376 39 C 1.020 42 6 C 3.976 -- 43 C 1.453 41 C 1.376 76 H 0.960 43 6 C 3.984 -- 42 C 1.453 44 C 1.395 77 H 0.962 44 6 C 3.881 -- 43 C 1.395 46 C 1.343 45 F 0.966 45 9 F 1.098 -- 44 C 0.966 46 6 C 3.983 -- 51 C 1.405 44 C 1.343 47 C 1.003 47 6 C 3.932 -- 48 O 1.513 49 N 1.310 46 C 1.003 48 8 O 1.875 -- 47 C 1.513 49 N 0.160 49 7 N 3.073 -- 50 C 1.366 47 C 1.310 48 O 0.160 11 N 0.112 50 6 C 3.939 -- 11 N 1.469 49 N 1.366 78 H 0.885 51 6 C 3.979 -- 46 C 1.405 41 C 1.393 79 H 0.963 52 6 C 3.985 -- 53 C 1.035 80 H 0.979 82 H 0.943 81 H 0.939 53 6 C 3.901 -- 54 O 1.725 55 C 1.037 52 C 1.035 54 8 O 2.029 -- 53 C 1.725 55 6 C 3.986 -- 65 C 1.393 56 C 1.357 53 C 1.037 56 6 C 3.958 -- 57 C 1.458 55 C 1.357 83 H 0.960 57 6 C 3.983 -- 56 C 1.458 58 C 1.391 84 H 0.961 58 6 C 3.867 -- 57 C 1.391 60 C 1.336 59 F 0.970 59 9 F 1.103 -- 58 C 0.970 60 6 C 3.979 -- 65 C 1.391 58 C 1.336 61 C 0.990 61 6 C 3.928 -- 62 O 1.600 63 N 1.221 60 C 0.990 62 8 O 1.915 -- 61 C 1.600 63 N 0.142 63 7 N 3.340 -- 64 C 1.250 61 C 1.221 2 Mo 0.484 62 O 0.142 64 6 C 3.850 -- 3 N 1.461 63 N 1.250 85 H 0.928 2 Mo 0.116 65 6 C 3.976 -- 55 C 1.393 60 C 1.391 86 H 0.902 66 1 H 0.991 -- 24 C 0.944 67 1 H 0.992 -- 24 C 0.979 68 1 H 0.992 -- 24 C 0.959 69 1 H 0.992 -- 28 C 0.961 70 1 H 0.991 -- 29 C 0.962 71 1 H 0.995 -- 36 C 0.926 72 1 H 0.996 -- 37 C 0.963 73 1 H 0.992 -- 38 C 0.955 74 1 H 0.992 -- 38 C 0.952 75 1 H 0.994 -- 38 C 0.981 76 1 H 0.991 -- 42 C 0.960 77 1 H 0.991 -- 43 C 0.962 78 1 H 0.996 -- 50 C 0.885 79 1 H 0.996 -- 51 C 0.963 80 1 H 0.993 -- 52 C 0.979 81 1 H 0.989 -- 52 C 0.939 82 1 H 0.987 -- 52 C 0.943 83 1 H 0.991 -- 56 C 0.960 84 1 H 0.991 -- 57 C 0.961 85 1 H 0.995 -- 64 C 0.928 86 1 H 0.986 -- 65 C 0.902 87 7 N 3.265 -- 90 H 0.946 88 H 0.871 89 H 0.869 2 Mo 0.411 88 1 H 0.934 -- 87 N 0.871 89 1 H 0.937 -- 87 N 0.869 90 1 H 0.965 -- 87 N 0.946 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 4.603 1.305 4.215 full: 4.148 1.246 3.785 14.620 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -114.031 28.681 32.636 44.065 27.400 81.395 q+dip: -102.256 25.929 32.481 37.432 21.091 69.775 full: -103.675 26.828 36.215 35.302 22.247 67.459 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 829.6774126 center of mass at/Å : -5.6897086 2.9014574 3.4527920 moments of inertia/u·Å² : 0.7731847E+04 0.1113333E+05 0.1536367E+05 rotational constants/cm⁻¹ : 0.2180285E-02 0.1514159E-02 0.1097240E-02 * 80 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 2.0172741 2 42 Mo 3 7 N 1.9823498 3 7 N 4 6 C 1.4328470 4 6 C 5 6 C 1.5419272 5 6 C 6 7 N 1.4794601 6 7 N 7 6 C 1.4748516 1 7 N 8 6 C 1.4359185 7 6 C 8 6 C 1.5368544 6 7 N 9 6 C 1.4749619 9 6 C 10 6 C 1.5212112 2 42 Mo 11 7 N 2.0728984 (max) 10 6 C 11 7 N 1.4498820 8 6 C 12 1 H 1.0976341 8 6 C 13 1 H 1.0978157 7 6 C 14 1 H 1.0916352 7 6 C 15 1 H 1.0956761 10 6 C 16 1 H 1.0954348 10 6 C 17 1 H 1.0983345 9 6 C 18 1 H 1.0924412 9 6 C 19 1 H 1.0945969 4 6 C 20 1 H 1.0965048 4 6 C 21 1 H 1.0985230 5 6 C 22 1 H 1.0925012 5 6 C 23 1 H 1.0953935 25 6 C 26 8 O 1.2166843 27 6 C 28 6 C 1.3952960 28 6 C 29 6 C 1.3825498 29 6 C 30 6 C 1.3833876 30 6 C 32 6 C 1.3907913 33 6 C 34 8 O 1.2284558 33 6 C 35 7 N 1.3539105 1 7 N 36 6 C 1.2978964 35 7 N 36 6 C 1.3475103 27 6 C 37 6 C 1.3932816 32 6 C 37 6 C 1.3850947 39 6 C 40 8 O 1.2159323 41 6 C 42 6 C 1.3957420 42 6 C 43 6 C 1.3822727 43 6 C 44 6 C 1.3844935 44 6 C 46 6 C 1.3932213 47 6 C 49 7 N 1.3352375 11 7 N 50 6 C 1.2995973 49 7 N 50 6 C 1.3207143 41 6 C 51 6 C 1.3926587 46 6 C 51 6 C 1.3886100 53 6 C 54 8 O 1.2264736 55 6 C 56 6 C 1.3974292 56 6 C 57 6 C 1.3805290 57 6 C 58 6 C 1.3850448 58 6 C 60 6 C 1.3960348 61 6 C 62 8 O 1.2313697 61 6 C 63 7 N 1.3540409 3 7 N 64 6 C 1.2992855 63 7 N 64 6 C 1.3483968 55 6 C 65 6 C 1.3913266 60 6 C 65 6 C 1.3894085 24 6 C 66 1 H 1.0886619 24 6 C 67 1 H 1.0868928 24 6 C 68 1 H 1.0866011 28 6 C 69 1 H 1.0772236 29 6 C 70 1 H 1.0783399 36 6 C 71 1 H 1.0905903 37 6 C 72 1 H 1.0801704 38 6 C 73 1 H 1.0871676 38 6 C 74 1 H 1.0873208 38 6 C 75 1 H 1.0869561 42 6 C 76 1 H 1.0769794 43 6 C 77 1 H 1.0787821 50 6 C 78 1 H 1.0912779 51 6 C 79 1 H 1.0810316 52 6 C 80 1 H 1.0870250 52 6 C 81 1 H 1.0880965 52 6 C 82 1 H 1.0889577 56 6 C 83 1 H 1.0764819 57 6 C 84 1 H 1.0786512 64 6 C 85 1 H 1.0895662 65 6 C 86 1 H 1.0817100 87 7 N 88 1 H 1.0273521 87 7 N 89 1 H 1.0227963 87 7 N 90 1 H 1.0166598 (min) * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 33 1.0883326 1.0985230 1.0764819 6 C 6 C 21 1.4098650 1.5419272 1.3805290 1 H 7 N 3 1.0222694 1.0273521 1.0166598 6 C 7 N 15 1.3803007 1.4794601 1.2978964 6 C 8 O 5 1.2237831 1.2313697 1.2159323 7 N 42 Mo 3 2.0241741 2.0728984 1.9823498 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 8.62 11.65 14.71 16.22 19.78 24.23 eigval : 29.64 37.67 44.66 46.51 52.14 56.00 eigval : 67.24 69.00 78.02 82.88 84.16 89.09 eigval : 92.66 98.81 108.36 112.05 113.50 127.27 eigval : 136.32 140.43 156.40 157.52 164.52 176.67 eigval : 178.12 190.73 193.60 194.89 199.76 201.03 eigval : 207.08 211.20 217.17 221.17 229.75 240.98 eigval : 250.43 250.98 253.06 271.34 278.12 283.90 eigval : 287.50 287.85 294.13 300.32 306.59 313.95 eigval : 316.75 323.48 325.39 328.41 337.91 345.29 eigval : 352.11 357.89 371.29 383.33 387.94 393.95 eigval : 409.65 416.37 421.37 432.03 440.52 447.14 eigval : 453.69 461.99 467.62 470.51 474.76 478.10 eigval : 479.19 501.86 505.40 521.41 541.28 549.50 eigval : 552.47 557.81 559.85 569.79 576.15 585.92 eigval : 592.11 598.21 615.45 623.89 627.76 635.72 eigval : 644.90 647.51 663.07 667.41 669.26 692.62 eigval : 702.46 706.09 715.36 722.27 734.62 735.80 eigval : 771.81 775.44 783.16 821.01 822.38 823.62 eigval : 824.31 824.74 828.50 856.88 862.40 870.79 eigval : 892.72 898.47 899.25 902.53 905.04 906.21 eigval : 908.38 910.20 922.50 944.78 970.78 975.09 eigval : 980.16 981.64 984.85 990.98 997.51 1003.21 eigval : 1022.30 1036.77 1049.44 1064.41 1071.30 1074.36 eigval : 1078.20 1089.47 1099.25 1100.97 1102.07 1107.79 eigval : 1116.55 1123.99 1128.81 1147.13 1151.63 1155.17 eigval : 1156.01 1159.08 1162.64 1181.25 1186.26 1195.96 eigval : 1200.92 1202.38 1209.26 1213.13 1218.58 1223.23 eigval : 1224.21 1225.31 1226.81 1236.76 1239.91 1269.86 eigval : 1271.55 1274.56 1277.90 1286.93 1294.66 1296.88 eigval : 1320.06 1324.06 1326.50 1328.54 1329.78 1334.75 eigval : 1336.70 1343.09 1345.87 1352.00 1354.93 1355.61 eigval : 1381.62 1392.13 1401.83 1402.67 1431.43 1431.55 eigval : 1434.71 1439.52 1442.42 1443.26 1444.13 1447.64 eigval : 1448.80 1454.37 1456.84 1458.97 1462.38 1463.46 eigval : 1470.35 1514.82 1533.83 1536.32 1547.45 1552.10 eigval : 1559.26 1564.65 1565.45 1567.78 1571.19 1576.56 eigval : 1595.61 1602.53 1623.59 1651.41 1690.73 1693.06 eigval : 2886.47 2889.98 2894.03 2913.93 2922.48 2931.82 eigval : 2934.49 2937.78 2941.31 2942.79 2946.62 2947.06 eigval : 2977.42 2980.94 2986.45 3018.55 3019.36 3025.46 eigval : 3031.70 3035.37 3042.15 3055.01 3056.19 3057.72 eigval : 3057.84 3086.97 3094.47 3105.74 3107.92 3110.45 eigval : 3123.83 3124.07 3129.44 3179.58 3273.99 3389.00 reduced masses (amu) 1: 23.87 2: 17.29 3: 18.32 4: 16.17 5: 16.35 6: 20.54 7: 11.63 8: 13.65 9: 14.63 10: 13.73 11: 13.30 12: 14.21 13: 14.13 14: 13.54 15: 13.80 16: 15.27 17: 13.31 18: 15.06 19: 12.90 20: 12.62 21: 14.23 22: 14.98 23: 13.56 24: 14.52 25: 14.60 26: 15.74 27: 23.80 28: 15.39 29: 15.54 30: 19.03 31: 17.94 32: 16.65 33: 11.44 34: 19.04 35: 20.69 36: 21.00 37: 14.46 38: 12.07 39: 21.36 40: 13.80 41: 10.13 42: 3.78 43: 11.46 44: 13.10 45: 14.10 46: 3.09 47: 14.78 48: 27.35 49: 19.12 50: 13.04 51: 14.94 52: 13.43 53: 21.78 54: 13.15 55: 13.33 56: 14.32 57: 13.63 58: 14.47 59: 16.36 60: 13.51 61: 15.05 62: 12.68 63: 13.97 64: 13.33 65: 12.00 66: 13.72 67: 13.64 68: 13.74 69: 15.41 70: 16.83 71: 10.41 72: 5.17 73: 17.88 74: 14.56 75: 13.87 76: 10.38 77: 14.03 78: 11.47 79: 11.37 80: 10.21 81: 13.92 82: 10.98 83: 11.35 84: 14.89 85: 14.97 86: 11.49 87: 10.86 88: 11.29 89: 9.85 90: 9.58 91: 10.56 92: 11.66 93: 12.30 94: 10.63 95: 7.54 96: 11.15 97: 10.80 98: 10.33 99: 7.27 100: 10.01 101: 10.69 102: 9.70 103: 11.38 104: 11.24 105: 10.98 106: 10.91 107: 11.40 108: 11.79 109: 11.76 110: 11.73 111: 11.74 112: 11.91 113: 12.34 114: 12.41 115: 5.74 116: 5.84 117: 6.03 118: 11.18 119: 10.81 120: 10.77 121: 5.05 122: 5.61 123: 4.67 124: 5.44 125: 5.77 126: 7.40 127: 3.71 128: 9.00 129: 3.41 130: 7.85 131: 6.58 132: 4.03 133: 5.58 134: 3.95 135: 9.48 136: 8.44 137: 8.23 138: 8.52 139: 6.21 140: 6.19 141: 6.12 142: 6.58 143: 6.51 144: 6.44 145: 7.25 146: 7.59 147: 7.87 148: 9.83 149: 9.45 150: 8.92 151: 10.01 152: 8.36 153: 7.17 154: 8.31 155: 7.50 156: 8.60 157: 7.37 158: 8.52 159: 9.45 160: 6.26 161: 6.22 162: 3.19 163: 5.15 164: 3.21 165: 3.86 166: 4.96 167: 5.09 168: 6.65 169: 7.20 170: 7.30 171: 9.32 172: 8.57 173: 5.76 174: 6.45 175: 4.61 176: 4.54 177: 6.49 178: 7.88 179: 6.57 180: 9.79 181: 10.96 182: 9.05 183: 7.23 184: 5.21 185: 4.98 186: 4.92 187: 3.40 188: 10.73 189: 11.86 190: 11.83 191: 4.54 192: 5.15 193: 10.35 194: 4.42 195: 11.28 196: 3.22 197: 3.30 198: 3.32 199: 12.65 200: 10.92 201: 10.79 202: 11.22 203: 1.95 204: 1.87 205: 2.41 206: 2.30 207: 1.73 208: 2.41 209: 1.89 210: 1.64 211: 1.93 212: 9.45 213: 2.13 214: 9.55 215: 8.58 216: 2.91 217: 1.95 218: 2.00 219: 11.06 220: 3.67 221: 12.30 222: 11.94 223: 12.24 224: 11.76 225: 11.81 226: 11.90 227: 11.75 228: 11.81 229: 13.20 230: 12.54 231: 13.27 232: 13.08 233: 13.30 234: 13.31 235: 1.82 236: 1.87 237: 1.99 238: 1.47 239: 1.59 240: 1.73 241: 1.75 242: 1.74 243: 1.75 244: 1.72 245: 1.73 246: 1.69 247: 1.75 248: 1.74 249: 1.74 250: 1.78 251: 1.95 252: 1.42 253: 1.92 254: 1.48 255: 1.56 256: 1.81 257: 1.77 258: 1.83 259: 1.83 260: 1.82 261: 1.82 262: 1.82 263: 1.83 264: 1.81 265: 1.87 266: 1.86 267: 1.86 268: 1.95 269: 1.68 270: 1.77 IR intensities (km·mol⁻¹) 1: 0.81 2: 0.35 3: 0.39 4: 0.15 5: 0.52 6: 0.89 7: 2.51 8: 0.67 9: 2.10 10: 2.99 11: 0.75 12: 2.24 13: 7.91 14: 3.34 15: 0.87 16: 7.79 17: 9.11 18: 2.91 19: 9.45 20: 3.97 21: 0.44 22: 8.91 23: 1.67 24: 2.97 25: 3.51 26: 0.63 27: 5.45 28: 5.87 29: 2.66 30: 2.28 31: 4.39 32: 5.95 33: 6.57 34: 4.51 35: 1.08 36: 0.71 37: 1.77 38: 1.32 39: 7.11 40: 1.63 41: 1.15 42: 3.31 43: 10.97 44: 8.70 45: 3.02 46: 8.75 47: 20.76 48: 27.28 49: 17.90 50: 1.06 51: 17.63 52: 4.40 53: 1.56 54: 3.71 55: 2.60 56: 3.32 57: 2.51 58: 5.77 59: 1.77 60: 7.72 61: 5.04 62: 7.58 63: 2.35 64: 0.53 65: 19.89 66: 8.25 67: 23.39 68: 1.59 69: 27.90 70: 3.12 71: 1.94 72: 16.19 73: 24.55 74: 10.07 75: 15.56 76: 15.71 77: 17.10 78: 5.71 79: 26.51 80: 17.07 81: 33.04 82: 17.68 83: 10.81 84: 2.44 85: 21.89 86: 5.24 87: 3.42 88: 2.34 89: 14.45 90: 19.11 91: 78.38 92: 23.81 93: 52.57 94: 6.18 95: 53.68 96: 8.37 97: 14.92 98: 24.02 99: 52.09 100: 43.67 101: 11.99 102: 49.02 103: 13.81 104: 12.61 105: 9.28 106: 0.64 107: 13.92 108: 15.06 109: 8.05 110: 30.10 111: 30.26 112: 14.32 113: 22.13 114: 21.00 115: 7.01 116: 5.82 117: 53.24 118: 79.24 119: 59.84 120: 13.73 121: 38.09 122: 5.32 123: 26.22 124: 19.29 125: 10.97 126: 3.07 127: 7.94 128: 7.62 129: 0.94 130: 7.59 131: 3.67 132: 3.10 133: 3.15 134: 1.64 135: 45.03 136: 50.46 137: 5.85 138: 22.36 139: 31.15 140: 14.52 141: 28.91 142: 39.98 143: 54.34 144: 30.69 145: 3.76 146: 19.64 147: 33.47 148: 28.77 149: 79.14 150: 65.05 151: 44.35 152: 49.95 153: 33.93 154: 92.85 155: 52.35 156: 43.10 157: 28.52 158: 37.62 159: 52.50 160: 47.91 161: 21.49 162: 15.79 163: 41.59 164: 9.49 165: 23.47 166: 5.55 167: 3.73 168:150.47 169:146.81 170:171.43 171:198.24 172:213.44 173: 0.75 174:132.42 175: 6.33 176: 13.27 177: 47.89 178:167.17 179:159.71 180:166.65 181:224.42 182:367.05 183:198.46 184: 44.37 185: 65.17 186: 26.64 187: 18.66 188:142.27 189: 1.77 190: 0.88 191: 4.39 192: 17.15 193:186.86 194: 16.47 195:443.34 196:115.64 197: 74.51 198: 77.42 199:550.88 200: 23.04 201: 1.45 202: 81.27 203: 35.01 204: 20.44 205: 11.12 206: 26.50 207: 16.18 208: 42.52 209: 5.24 210: 9.56 211: 5.63 212: 18.01 213: 23.79 214: 6.87 215: 53.06 216: 10.24 217: 23.81 218: 44.29 219:312.02 220:232.12 221:345.72 222: 14.67 223:128.71 224: 80.64 225:336.09 226:272.17 227:193.56 228: 17.60 229:****** 230:422.58 231:****** 232:180.98 233:433.13 234:449.30 235: 8.61 236: 19.94 237: 5.71 238: 39.62 239: 15.31 240: 44.14 241: 17.04 242: 24.18 243: 12.91 244: 11.81 245: 20.65 246: 24.10 247: 18.43 248: 16.33 249: 4.06 250: 4.86 251: 5.53 252: 40.23 253: 2.71 254: 4.18 255: 3.49 256: 11.58 257: 8.78 258: 1.61 259: 7.54 260: 3.94 261: 9.88 262: 5.37 263: 3.99 264: 3.25 265: 3.75 266: 1.86 267: 0.90 268:153.29 269:255.15 270: 43.62 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 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 264 : : # 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 8.62 -2.47633 ( 0.09%) -1.57721 ( 99.91%) -1.57800 2 11.65 -2.29808 ( 0.29%) -1.48808 ( 99.71%) -1.49046 3 14.71 -2.15970 ( 0.74%) -1.41887 ( 99.26%) -1.42439 4 16.22 -2.10201 ( 1.10%) -1.39002 ( 98.90%) -1.39782 5 19.78 -1.98446 ( 2.39%) -1.33121 ( 97.61%) -1.34684 6 24.23 -1.86441 ( 5.23%) -1.27113 ( 94.77%) -1.30214 7 29.64 -1.74513 ( 10.99%) -1.21142 ( 89.01%) -1.27010 8 37.67 -1.60337 ( 24.38%) -1.14038 ( 75.62%) -1.25325 9 44.66 -1.50294 ( 38.89%) -1.09001 ( 61.11%) -1.25060 10 46.51 -1.47892 ( 42.82%) -1.07795 ( 57.18%) -1.24966 11 52.14 -1.41158 ( 54.18%) -1.04412 ( 45.82%) -1.24322 12 56.00 -1.36952 ( 61.14%) -1.02297 ( 38.86%) -1.23486 13 67.24 -1.26194 ( 76.58%) -0.96879 ( 23.42%) -1.19330 14 69.00 -1.24679 ( 78.38%) -0.96114 ( 21.62%) -1.18505 15 78.02 -1.17472 ( 85.57%) -0.92473 ( 14.43%) -1.13864 16 82.88 -1.13939 ( 88.30%) -0.90684 ( 11.70%) -1.11219 17 84.16 -1.13038 ( 88.92%) -0.90228 ( 11.08%) -1.10512 18 89.09 -1.09720 ( 90.97%) -0.88544 ( 9.03%) -1.07808 19 92.66 -1.07425 ( 92.19%) -0.87378 ( 7.81%) -1.05858 20 98.81 -1.03685 ( 93.85%) -0.85475 ( 6.15%) -1.02565 21 108.36 -0.98332 ( 95.66%) -0.82742 ( 4.34%) -0.97656 22 112.05 -0.96395 ( 96.19%) -0.81751 ( 3.81%) -0.95836 23 113.50 -0.95649 ( 96.37%) -0.81368 ( 3.63%) -0.95131 24 127.27 -0.89056 ( 97.67%) -0.77978 ( 2.33%) -0.88798 25 136.32 -0.85119 ( 98.22%) -0.75943 ( 1.78%) -0.84956 26 140.43 -0.83421 ( 98.42%) -0.75062 ( 1.58%) -0.83289 27 156.40 -0.77305 ( 98.97%) -0.71871 ( 1.03%) -0.77249 28 157.52 -0.76902 ( 99.00%) -0.71660 ( 1.00%) -0.76850 29 164.52 -0.74453 ( 99.15%) -0.70372 ( 0.85%) -0.74419 30 176.67 -0.70461 ( 99.36%) -0.68261 ( 0.64%) -0.70447 31 178.12 -0.70005 ( 99.38%) -0.68019 ( 0.62%) -0.69993 32 190.73 -0.66210 ( 99.53%) -0.65993 ( 0.47%) -0.66209 33 193.60 -0.65386 ( 99.56%) -0.65550 ( 0.44%) -0.65387 34 194.89 -0.65021 ( 99.57%) -0.65354 ( 0.43%) -0.65022 35 199.76 -0.63665 ( 99.61%) -0.64623 ( 0.39%) -0.63669 36 201.03 -0.63317 ( 99.62%) -0.64435 ( 0.38%) -0.63321 37 207.08 -0.61695 ( 99.66%) -0.63557 ( 0.34%) -0.61702 38 211.20 -0.60621 ( 99.69%) -0.62972 ( 0.31%) -0.60629 39 217.17 -0.59110 ( 99.72%) -0.62147 ( 0.28%) -0.59119 40 221.17 -0.58123 ( 99.74%) -0.61606 ( 0.26%) -0.58132 41 229.75 -0.56079 ( 99.78%) -0.60479 ( 0.22%) -0.56089 42 240.98 -0.53537 ( 99.82%) -0.59065 ( 0.18%) -0.53547 43 250.43 -0.51506 ( 99.84%) -0.57925 ( 0.16%) -0.51517 44 250.98 -0.51392 ( 99.84%) -0.57861 ( 0.16%) -0.51402 45 253.06 -0.50958 ( 99.85%) -0.57616 ( 0.15%) -0.50969 46 271.34 -0.47337 ( 99.88%) -0.55550 ( 0.12%) -0.47346 47 278.12 -0.46071 ( 99.90%) -0.54819 ( 0.10%) -0.46080 48 283.90 -0.45022 ( 99.90%) -0.54209 ( 0.10%) -0.45030 49 287.50 -0.44383 ( 99.91%) -0.53836 ( 0.09%) -0.44392 50 287.85 -0.44321 ( 99.91%) -0.53800 ( 0.09%) -0.44330 51 294.13 -0.43234 ( 99.92%) -0.53161 ( 0.08%) -0.43242 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.101E+26 31535.925 184.990 199.261 ROT 0.879E+08 888.752 2.981 39.330 INT 0.891E+33 32424.678 187.971 238.591 TR 0.231E+29 1481.254 4.968 46.004 TOT 33905.9316 192.9393 284.5953 1190.7466 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.540325E-01 0.718872E+00 0.135220E+00 0.583652E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -159.166939069307 Eh :: ::.................................................:: :: total energy -159.750590620747 Eh :: :: zero point energy 0.664839408562 Eh :: :: G(RRHO) w/o ZPVE -0.081187857122 Eh :: :: G(RRHO) contrib. 0.583651551440 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -159.750590620747 Eh | | TOTAL ENTHALPY -159.031718670834 Eh | | TOTAL FREE ENERGY -159.166939069307 Eh | | GRADIENT NORM 0.000538487136 Eh/α | | HOMO-LUMO GAP 0.352806567106 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:30:21.814 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 48.268 sec * cpu-time: 0 d, 0 h, 9 min, 28.983 sec * ratio c/w: 11.788 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.297 sec * cpu-time: 0 d, 0 h, 0 min, 3.524 sec * ratio c/w: 11.882 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 25.657 sec * cpu-time: 0 d, 0 h, 5 min, 7.751 sec * ratio c/w: 11.995 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 22.000 sec * cpu-time: 0 d, 0 h, 4 min, 15.126 sec * ratio c/w: 11.597 speedup