----------------------------------------------------------- | ===================== | | 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 12:36:44.469 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 1 --ohess -- orca.xyz hostname : node305 coordinate file : orca.xyz omp threads : 12 molecular fragmentation (1/2 indicates fragments): 111111111111111111111111111111111111111111111111111111111111111111111112 22 # atoms in fragment 1/2: 71 3 fragment masses (1/2) : 735.90 29.02 CMA distance (Bohr) : 9.874 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 236 : : # atomic orbitals 232 : : # shells 124 : : # electrons 237 : : 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 -132.6379706 -0.132638E+03 0.683E+00 0.80 0.0 T 2 -131.0053701 0.163260E+01 0.722E+00 0.23 1.0 T 3 -133.7570712 -0.275170E+01 0.301E+00 0.51 1.0 T 4 -133.7650361 -0.796488E-02 0.237E+00 0.42 1.0 T 5 -133.8102235 -0.451874E-01 0.213E+00 0.37 1.0 T 6 -134.0005226 -0.190299E+00 0.161E+00 0.07 1.0 T 7 -134.0395516 -0.390290E-01 0.101E+00 0.09 1.0 T 8 -134.0095539 0.299977E-01 0.892E-01 0.06 1.0 T 9 -133.9357700 0.737839E-01 0.117E+00 0.07 1.0 T 10 -134.0629470 -0.127177E+00 0.415E-01 0.05 1.0 T 11 -134.0673541 -0.440711E-02 0.304E-01 0.04 1.0 T 12 -134.0582951 0.905897E-02 0.435E-01 0.03 1.0 T 13 -134.0610837 -0.278860E-02 0.373E-01 0.03 1.0 T 14 -134.0733590 -0.122753E-01 0.157E-01 0.03 1.0 T 15 -134.0724602 0.898796E-03 0.178E-01 0.03 1.0 T 16 -134.0757510 -0.329079E-02 0.367E-02 0.03 1.0 T 17 -134.0727906 0.296042E-02 0.166E-01 0.04 1.0 T 18 -134.0755186 -0.272802E-02 0.545E-02 0.03 1.0 T 19 -134.0757602 -0.241607E-03 0.235E-02 0.03 1.0 T 20 -134.0757473 0.128601E-04 0.283E-02 0.03 1.0 T 21 -134.0758109 -0.635867E-04 0.635E-03 0.03 1.8 T 22 -134.0758028 0.812483E-05 0.103E-02 0.03 1.1 T 23 -134.0758129 -0.101496E-04 0.332E-03 0.03 3.5 T 24 -134.0758089 0.402977E-05 0.668E-03 0.03 1.7 T 25 -134.0758111 -0.216093E-05 0.502E-03 0.03 2.3 T 26 -134.0758136 -0.249113E-05 0.117E-03 0.03 10.0 T 27 -134.0758130 0.557930E-06 0.241E-03 0.03 4.8 T 28 -134.0758136 -0.592348E-06 0.749E-04 0.03 15.5 T 29 -134.0758137 -0.575476E-07 0.659E-05 0.03 176.4 T *** convergence criteria satisfied after 29 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0920496 -29.7162 ... ... ... ... 113 2.0000 -0.4391490 -11.9499 114 2.0000 -0.4377643 -11.9122 115 2.0000 -0.4261411 -11.5959 116 2.0000 -0.4211956 -11.4613 117 2.0000 -0.4129852 -11.2379 118 1.6848 -0.3877790 -10.5520 119 0.8472 -0.3854809 -10.4895 (HOMO) 120 0.4680 -0.3844620 -10.4617 (LUMO) 121 -0.3660907 -9.9618 122 -0.3555543 -9.6751 123 -0.3469472 -9.4409 124 -0.3438111 -9.3556 ... ... ... 232 1.6923801 46.0520 ------------------------------------------------------------- HL-Gap 0.0010189 Eh 0.0277 eV Fermi-level -0.3858568 Eh -10.4997 eV SCC (total) 0 d, 0 h, 0 min, 0.318 sec SCC setup ... 0 min, 0.003 sec ( 0.832%) Dispersion ... 0 min, 0.002 sec ( 0.623%) classical contributions ... 0 min, 0.000 sec ( 0.081%) integral evaluation ... 0 min, 0.009 sec ( 2.746%) iterations ... 0 min, 0.275 sec ( 86.427%) molecular gradient ... 0 min, 0.028 sec ( 8.914%) printout ... 0 min, 0.001 sec ( 0.359%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -132.515701541003 Eh :: :: total w/o Gsasa/hb -132.479399810048 Eh :: :: gradient norm 0.089003311380 Eh/a0 :: :: HOMO-LUMO gap 0.027724739348 eV :: ::.................................................:: :: SCC energy -134.075813658787 Eh :: :: -> isotropic ES 0.222471127821 Eh :: :: -> anisotropic ES -0.027444640351 Eh :: :: -> anisotropic XC 0.072141339095 Eh :: :: -> dispersion -0.135874914499 Eh :: :: -> Gsolv -0.104143065924 Eh :: :: -> Gelec -0.067841334969 Eh :: :: -> Gsasa -0.040825610827 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.552178245782 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 222 : : ANC micro-cycles 20 : : degrees of freedom 216 : :.................................................: : 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 1.0052512736227136E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010167 0.010272 0.010441 0.010507 0.010561 0.010658 0.010691 0.010764 0.010887 0.011850 0.012049 Highest eigenvalues 2.068023 2.069654 2.179545 2.202239 2.205551 2.226649 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -134.0758137 -0.134076E+03 0.133E-04 0.03 0.0 T 2 -134.0758123 0.136845E-05 0.357E-03 0.03 3.3 T 3 -134.0758137 -0.136909E-05 0.120E-04 0.03 96.6 T 4 -134.0758137 -0.973444E-09 0.628E-05 0.03 185.2 T 5 -134.0758137 -0.573550E-10 0.348E-05 0.03 334.1 T SCC iter. ... 0 min, 0.047 sec gradient ... 0 min, 0.028 sec * total energy : -132.5157015 Eh change -0.8017764E-10 Eh gradient norm : 0.0890012 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4217186 α lambda -0.2014611E-01 maximum displ.: 0.1533424 α in ANC's #54, #49, #33, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -134.0725766 -0.134073E+03 0.950E-01 0.15 0.0 T 2 -132.2960681 0.177651E+01 0.401E+00 0.74 1.0 T 3 -133.9521348 -0.165607E+01 0.148E+00 0.14 1.0 T 4 -134.1418880 -0.189753E+00 0.523E-01 0.06 1.0 T 5 -134.1463966 -0.450859E-02 0.410E-01 0.05 1.0 T 6 -134.1376682 0.872844E-02 0.451E-01 0.04 1.0 T 7 -134.1569352 -0.192671E-01 0.161E-01 0.03 1.0 T 8 -134.1568754 0.597898E-04 0.202E-01 0.04 1.0 T 9 -134.1589672 -0.209180E-02 0.102E-01 0.03 1.0 T 10 -134.1583119 0.655336E-03 0.121E-01 0.04 1.0 T 11 -134.1596478 -0.133587E-02 0.230E-02 0.03 1.0 T 12 -134.1594465 0.201307E-03 0.521E-02 0.03 1.0 T 13 -134.1596331 -0.186640E-03 0.155E-02 0.03 1.0 T 14 -134.1596432 -0.101267E-04 0.130E-02 0.03 1.0 T 15 -134.1596232 0.200706E-04 0.198E-02 0.03 1.0 T 16 -134.1596246 -0.139790E-05 0.191E-02 0.03 1.0 T 17 -134.1596509 -0.263648E-04 0.922E-03 0.03 1.3 T 18 -134.1596487 0.221159E-05 0.104E-02 0.03 1.1 T 19 -134.1596544 -0.566117E-05 0.552E-03 0.03 2.1 T 20 -134.1596554 -0.104498E-05 0.344E-03 0.03 3.4 T 21 -134.1596563 -0.883224E-06 0.125E-03 0.03 9.3 T 22 -134.1596562 0.119738E-06 0.136E-03 0.03 8.5 T 23 -134.1596563 -0.807439E-07 0.107E-03 0.03 10.9 T 24 -134.1596564 -0.107209E-06 0.389E-04 0.03 29.9 T 25 -134.1596564 -0.806352E-09 0.325E-04 0.03 35.8 T SCC iter. ... 0 min, 0.226 sec gradient ... 0 min, 0.028 sec * total energy : -132.5301320 Eh change -0.1443049E-01 Eh gradient norm : 0.0428212 Eh/α predicted -0.1186566E-01 ( -17.77%) displ. norm : 0.5124593 α lambda -0.1091330E-01 maximum displ.: 0.1517337 α in ANC's #54, #26, #49, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -134.1450705 -0.134145E+03 0.899E-01 0.12 0.0 T 2 -132.3742269 0.177084E+01 0.400E+00 0.82 1.0 T 3 -134.0121334 -0.163791E+01 0.148E+00 0.16 1.0 T 4 -134.2087521 -0.196619E+00 0.325E-01 0.03 1.0 T 5 -134.2129237 -0.417164E-02 0.251E-01 0.06 1.0 T 6 -134.2064883 0.643547E-02 0.418E-01 0.04 1.0 T 7 -134.2166792 -0.101909E-01 0.117E-01 0.04 1.0 T 8 -134.2168221 -0.142917E-03 0.103E-01 0.04 1.0 T 9 -134.2165818 0.240333E-03 0.101E-01 0.04 1.0 T 10 -134.2170768 -0.495002E-03 0.607E-02 0.04 1.0 T 11 -134.2170271 0.496803E-04 0.609E-02 0.04 1.0 T 12 -134.2170422 -0.150962E-04 0.539E-02 0.04 1.0 T 13 -134.2172234 -0.181142E-03 0.213E-02 0.04 1.0 T 14 -134.2172482 -0.248573E-04 0.179E-02 0.04 1.0 T 15 -134.2172270 0.212065E-04 0.236E-02 0.04 1.0 T 16 -134.2172432 -0.161876E-04 0.190E-02 0.04 1.0 T 17 -134.2172506 -0.737015E-05 0.159E-02 0.04 1.0 T 18 -134.2172590 -0.844816E-05 0.114E-02 0.04 1.0 T 19 -134.2172683 -0.925860E-05 0.225E-03 0.04 5.2 T 20 -134.2172683 -0.460887E-07 0.109E-03 0.04 10.7 T 21 -134.2172682 0.135489E-06 0.166E-03 0.04 7.0 T 22 -134.2172684 -0.239565E-06 0.346E-04 0.04 33.6 T 23 -134.2172684 0.653981E-07 0.952E-04 0.04 12.2 T SCC iter. ... 0 min, 0.209 sec gradient ... 0 min, 0.028 sec * total energy : -132.5372124 Eh change -0.7080403E-02 Eh gradient norm : 0.0231311 Eh/α predicted -0.6889654E-02 ( -2.69%) displ. norm : 0.4552348 α lambda -0.4105464E-02 maximum displ.: 0.1366429 α in ANC's #13, #26, #54, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -134.1994601 -0.134199E+03 0.573E-01 0.05 0.0 T 2 -133.3546749 0.844785E+00 0.277E+00 0.47 1.0 T 3 -134.1927836 -0.838109E+00 0.720E-01 0.11 1.0 T 4 -134.2006981 -0.791444E-02 0.505E-01 0.05 1.0 T 5 -134.2196284 -0.189303E-01 0.273E-01 0.06 1.0 T 6 -134.2239211 -0.429275E-02 0.159E-01 0.05 1.0 T 7 -134.2250986 -0.117749E-02 0.911E-02 0.04 1.0 T 8 -134.2242305 0.868141E-03 0.122E-01 0.05 1.0 T 9 -134.2237297 0.500772E-03 0.133E-01 0.05 1.0 T 10 -134.2241343 -0.404567E-03 0.116E-01 0.05 1.0 T 11 -134.2251820 -0.104768E-02 0.480E-02 0.05 1.0 T 12 -134.2253227 -0.140732E-03 0.215E-02 0.05 1.0 T 13 -134.2253573 -0.345839E-04 0.590E-03 0.04 2.0 T 14 -134.2253417 0.156092E-04 0.148E-02 0.04 1.0 T 15 -134.2253418 -0.124987E-06 0.145E-02 0.04 1.0 T 16 -134.2253492 -0.739626E-05 0.110E-02 0.04 1.1 T 17 -134.2253596 -0.104064E-04 0.289E-03 0.04 4.0 T 18 -134.2253580 0.160670E-05 0.483E-03 0.04 2.4 T 19 -134.2253601 -0.214771E-05 0.752E-04 0.04 15.5 T 20 -134.2253602 -0.447076E-07 0.363E-04 0.04 32.0 T 21 -134.2253602 -0.658329E-08 0.183E-04 0.04 63.7 T SCC iter. ... 0 min, 0.191 sec gradient ... 0 min, 0.028 sec * total energy : -132.5399682 Eh change -0.2755736E-02 Eh gradient norm : 0.0242008 Eh/α predicted -0.2478134E-02 ( -10.07%) displ. norm : 0.4573118 α lambda -0.2528994E-02 maximum displ.: 0.1593681 α in ANC's #13, #15, #26, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -134.1621154 -0.134162E+03 0.842E-01 0.13 0.0 T 2 -132.3485337 0.181358E+01 0.403E+00 0.82 1.0 T 3 -134.0207044 -0.167217E+01 0.150E+00 0.24 1.0 T 4 -134.2259902 -0.205286E+00 0.252E-01 0.07 1.0 T 5 -134.2253358 0.654477E-03 0.206E-01 0.07 1.0 T 6 -134.2273598 -0.202401E-02 0.125E-01 0.05 1.0 T 7 -134.2219426 0.541714E-02 0.250E-01 0.05 1.0 T 8 -134.2275491 -0.560643E-02 0.904E-02 0.06 1.0 T 9 -134.2280090 -0.459963E-03 0.534E-02 0.05 1.0 T 10 -134.2282105 -0.201525E-03 0.264E-02 0.05 1.0 T 11 -134.2281994 0.111201E-04 0.252E-02 0.05 1.0 T 12 -134.2282278 -0.283919E-04 0.117E-02 0.05 1.0 T 13 -134.2282347 -0.691207E-05 0.580E-03 0.05 2.0 T 14 -134.2282297 0.501609E-05 0.915E-03 0.05 1.3 T 15 -134.2282344 -0.468338E-05 0.417E-03 0.05 2.8 T 16 -134.2282348 -0.359944E-06 0.311E-03 0.05 3.7 T 17 -134.2282355 -0.713268E-06 0.189E-03 0.05 6.1 T 18 -134.2282356 -0.115061E-06 0.124E-03 0.05 9.4 T 19 -134.2282356 0.293767E-09 0.938E-04 0.05 12.4 T 20 -134.2282355 0.658933E-07 0.118E-03 0.05 9.8 T 21 -134.2282356 -0.493847E-07 0.826E-04 0.05 14.1 T SCC iter. ... 0 min, 0.190 sec gradient ... 0 min, 0.028 sec * total energy : -132.5415029 Eh change -0.1534725E-02 Eh gradient norm : 0.0227190 Eh/α predicted -0.1528951E-02 ( -0.38%) displ. norm : 0.5088531 α lambda -0.2246911E-02 maximum displ.: 0.2159176 α in ANC's #13, #15, #12, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -134.0865801 -0.134087E+03 0.112E+00 0.14 0.0 T 2 -133.9189119 0.167668E+00 0.182E+00 0.47 1.0 T 3 -134.0975179 -0.178606E+00 0.126E+00 0.39 1.0 T 4 -134.1086635 -0.111456E-01 0.110E+00 0.45 1.0 T 5 -134.1186992 -0.100357E-01 0.102E+00 0.28 1.0 T 6 -133.9941725 0.124527E+00 0.148E+00 0.18 1.0 T 7 -134.2105884 -0.216416E+00 0.207E-01 0.07 1.0 T 8 -134.2072955 0.329292E-02 0.239E-01 0.05 1.0 T 9 -134.1293606 0.779350E-01 0.895E-01 0.13 1.0 T 10 -134.1764076 -0.470470E-01 0.597E-01 0.07 1.0 T 11 -134.2122228 -0.358152E-01 0.718E-02 0.06 1.0 T 12 -134.2120273 0.195482E-03 0.803E-02 0.05 1.0 T 13 -134.2124995 -0.472212E-03 0.340E-02 0.06 1.0 T 14 -134.2124520 0.475583E-04 0.387E-02 0.05 1.0 T 15 -134.2124718 -0.198300E-04 0.327E-02 0.06 1.0 T 16 -134.2125667 -0.948473E-04 0.889E-03 0.05 1.3 T 17 -134.2125698 -0.314097E-05 0.682E-03 0.05 1.7 T 18 -134.2125690 0.837182E-06 0.746E-03 0.05 1.6 T 19 -134.2125738 -0.486416E-05 0.210E-03 0.05 5.5 T 20 -134.2125736 0.230648E-06 0.243E-03 0.05 4.8 T 21 -134.2125667 0.692509E-05 0.857E-03 0.05 1.4 T 22 -134.2125738 -0.715331E-05 0.181E-03 0.05 6.4 T 23 -134.2125739 -0.122679E-06 0.142E-03 0.05 8.2 T 24 -134.2125740 -0.101127E-07 0.137E-03 0.05 8.5 T 25 -134.2125741 -0.185980E-06 0.269E-04 0.05 43.2 T 26 -134.2125741 -0.709716E-08 0.690E-05 0.05 168.5 T SCC iter. ... 0 min, 0.235 sec gradient ... 0 min, 0.028 sec * total energy : -132.5419591 Eh change -0.4561845E-03 Eh gradient norm : 0.0590896 Eh/α predicted -0.1414355E-02 ( 210.04%) displ. norm : 0.2618344 α lambda -0.2707148E-02 maximum displ.: 0.1343056 α in ANC's #12, #15, #11, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -134.1489484 -0.134149E+03 0.851E-01 0.18 0.0 T 2 -132.3009894 0.184796E+01 0.410E+00 0.79 1.0 T 3 -133.9944831 -0.169349E+01 0.157E+00 0.28 1.0 T 4 -134.1999565 -0.205473E+00 0.505E-01 0.11 1.0 T 5 -134.2196313 -0.196748E-01 0.214E-01 0.07 1.0 T 6 -134.2157060 0.392534E-02 0.276E-01 0.06 1.0 T 7 -134.2156037 0.102311E-03 0.239E-01 0.06 1.0 T 8 -134.2215318 -0.592809E-02 0.618E-02 0.06 1.0 T 9 -134.2217887 -0.256980E-03 0.263E-02 0.06 1.0 T 10 -134.2218154 -0.267048E-04 0.143E-02 0.06 1.0 T 11 -134.2218066 0.880101E-05 0.165E-02 0.06 1.0 T 12 -134.2218214 -0.147485E-04 0.815E-03 0.06 1.4 T 13 -134.2218259 -0.452679E-05 0.341E-03 0.06 3.4 T 14 -134.2218254 0.479828E-06 0.399E-03 0.06 2.9 T 15 -134.2218259 -0.475010E-06 0.290E-03 0.06 4.0 T 16 -134.2218262 -0.329325E-06 0.164E-03 0.06 7.1 T 17 -134.2218263 -0.755703E-07 0.124E-03 0.06 9.4 T 18 -134.2218265 -0.141524E-06 0.243E-04 0.06 47.8 T 19 -134.2218265 0.305471E-08 0.251E-04 0.06 46.3 T SCC iter. ... 0 min, 0.172 sec gradient ... 0 min, 0.028 sec * total energy : -132.5431345 Eh change -0.1175392E-02 Eh gradient norm : 0.0135975 Eh/α predicted -0.1446375E-02 ( 23.05%) displ. norm : 0.2822458 α lambda -0.8820166E-03 maximum displ.: 0.1520777 α in ANC's #13, #11, #22, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -134.2224859 -0.134222E+03 0.142E-01 0.07 0.0 T 2 -134.2082158 0.142701E-01 0.438E-01 0.08 1.0 T 3 -134.2046875 0.352835E-02 0.415E-01 0.10 1.0 T 4 -134.2006872 0.400024E-02 0.478E-01 0.08 1.0 T 5 -134.2228554 -0.221682E-01 0.726E-02 0.07 1.0 T 6 -134.2229181 -0.626143E-04 0.242E-02 0.07 1.0 T 7 -134.2229078 0.102600E-04 0.208E-02 0.07 1.0 T 8 -134.2229367 -0.289438E-04 0.106E-02 0.07 1.1 T 9 -134.2229439 -0.714822E-05 0.648E-03 0.07 1.8 T 10 -134.2229447 -0.810406E-06 0.267E-03 0.07 4.4 T 11 -134.2229449 -0.157663E-06 0.119E-03 0.07 9.7 T 12 -134.2229447 0.114221E-06 0.140E-03 0.07 8.3 T 13 -134.2229448 -0.108744E-06 0.926E-04 0.07 12.6 T 14 -134.2229449 -0.287808E-07 0.724E-04 0.07 16.1 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.028 sec * total energy : -132.5437910 Eh change -0.6565161E-03 Eh gradient norm : 0.0159487 Eh/α predicted -0.4761404E-03 ( -27.47%) displ. norm : 0.5845259 α lambda -0.1575967E-02 maximum displ.: 0.2911754 α in ANC's #13, #11, #4, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -134.2157283 -0.134216E+03 0.334E-01 0.09 0.0 T 2 -134.0613581 0.154370E+00 0.126E+00 0.47 1.0 T 3 -134.1833255 -0.121967E+00 0.675E-01 0.14 1.0 T 4 -134.2155076 -0.321821E-01 0.331E-01 0.10 1.0 T 5 -134.2255252 -0.100176E-01 0.122E-01 0.09 1.0 T 6 -134.2106670 0.148582E-01 0.388E-01 0.10 1.0 T 7 -134.2259579 -0.152909E-01 0.549E-02 0.09 1.0 T 8 -134.2259360 0.219124E-04 0.455E-02 0.09 1.0 T 9 -134.2259425 -0.651392E-05 0.387E-02 0.09 1.0 T 10 -134.2260665 -0.124044E-03 0.164E-02 0.09 1.0 T 11 -134.2260816 -0.150750E-04 0.118E-02 0.09 1.0 T 12 -134.2260906 -0.898507E-05 0.652E-03 0.09 1.8 T 13 -134.2260944 -0.380642E-05 0.178E-03 0.09 6.5 T 14 -134.2260934 0.953330E-06 0.346E-03 0.09 3.4 T 15 -134.2260940 -0.552806E-06 0.238E-03 0.09 4.9 T 16 -134.2260937 0.316319E-06 0.279E-03 0.09 4.2 T 17 -134.2260945 -0.828908E-06 0.592E-04 0.09 19.6 T 18 -134.2260940 0.506634E-06 0.227E-03 0.09 5.1 T 19 -134.2260943 -0.347023E-06 0.135E-03 0.09 8.6 T 20 -134.2260945 -0.183441E-06 0.233E-04 0.09 49.8 T SCC iter. ... 0 min, 0.182 sec gradient ... 0 min, 0.029 sec * total energy : -132.5450382 Eh change -0.1247191E-02 Eh gradient norm : 0.0167831 Eh/α predicted -0.1057216E-02 ( -15.23%) displ. norm : 0.6851756 α lambda -0.1481401E-02 maximum displ.: 0.3512676 α in ANC's #13, #11, #5, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -134.2009459 -0.134201E+03 0.461E-01 0.11 0.0 T 2 -134.0527095 0.148236E+00 0.127E+00 0.47 1.0 T 3 -134.1604667 -0.107757E+00 0.857E-01 0.28 1.0 T 4 -134.1867728 -0.263062E-01 0.614E-01 0.21 1.0 T 5 -134.2224960 -0.357232E-01 0.102E-01 0.14 1.0 T 6 -134.1837193 0.387767E-01 0.605E-01 0.12 1.0 T 7 -134.2193820 -0.356627E-01 0.199E-01 0.14 1.0 T 8 -134.2228949 -0.351289E-02 0.235E-02 0.13 1.0 T 9 -134.2227808 0.114112E-03 0.369E-02 0.13 1.0 T 10 -134.2228331 -0.523044E-04 0.281E-02 0.13 1.0 T 11 -134.2229083 -0.752105E-04 0.483E-03 0.13 2.4 T 12 -134.2229085 -0.196393E-06 0.352E-03 0.13 3.3 T 13 -134.2229080 0.543444E-06 0.416E-03 0.13 2.8 T 14 -134.2229093 -0.137160E-05 0.165E-03 0.13 7.1 T 15 -134.2229094 -0.472171E-07 0.132E-03 0.13 8.8 T 16 -134.2229095 -0.849765E-07 0.796E-04 0.13 14.6 T 17 -134.2229077 0.173236E-05 0.413E-03 0.13 2.8 T 18 -134.2229092 -0.147864E-05 0.166E-03 0.13 7.0 T 19 -134.2229093 -0.555496E-07 0.146E-03 0.13 8.0 T 20 -134.2229094 -0.184809E-06 0.547E-04 0.13 21.2 T SCC iter. ... 0 min, 0.182 sec gradient ... 0 min, 0.029 sec * total energy : -132.5461055 Eh change -0.1067322E-02 Eh gradient norm : 0.0398161 Eh/α predicted -0.1088435E-02 ( 1.98%) displ. norm : 0.5019923 α lambda -0.1599573E-02 maximum displ.: 0.2134588 α in ANC's #11, #13, #10, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -134.2296670 -0.134230E+03 0.154E-01 0.16 0.0 T 2 -134.2077543 0.219127E-01 0.539E-01 0.17 1.0 T 3 -134.2141690 -0.641473E-02 0.397E-01 0.22 1.0 T 4 -134.2290875 -0.149184E-01 0.122E-01 0.15 1.0 T 5 -134.2299883 -0.900875E-03 0.971E-02 0.18 1.0 T 6 -134.2300146 -0.262489E-04 0.602E-02 0.16 1.0 T 7 -134.2303256 -0.311018E-03 0.197E-02 0.17 1.0 T 8 -134.2303284 -0.273526E-05 0.714E-03 0.17 1.6 T 9 -134.2303321 -0.371145E-05 0.336E-03 0.17 3.5 T 10 -134.2303312 0.868708E-06 0.405E-03 0.17 2.9 T 11 -134.2303324 -0.119943E-05 0.172E-03 0.17 6.8 T 12 -134.2303325 -0.152620E-06 0.112E-03 0.17 10.4 T 13 -134.2303325 0.521095E-07 0.135E-03 0.17 8.6 T 14 -134.2303325 -0.438395E-07 0.985E-04 0.17 11.8 T 15 -134.2303326 -0.757511E-07 0.353E-04 0.17 32.9 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.029 sec * total energy : -132.5471540 Eh change -0.1048528E-02 Eh gradient norm : 0.0279082 Eh/α predicted -0.1001331E-02 ( -4.50%) displ. norm : 0.3390274 α lambda -0.1422482E-02 maximum displ.: 0.1405809 α in ANC's #8, #11, #10, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -134.2328414 -0.134233E+03 0.123E-01 0.19 0.0 T 2 -134.2237024 0.913904E-02 0.332E-01 0.16 1.0 T 3 -134.2258714 -0.216908E-02 0.267E-01 0.23 1.0 T 4 -134.2314798 -0.560838E-02 0.159E-01 0.18 1.0 T 5 -134.2324229 -0.943077E-03 0.109E-01 0.18 1.0 T 6 -134.2331098 -0.686905E-03 0.294E-02 0.19 1.0 T 7 -134.2331823 -0.724689E-04 0.192E-02 0.19 1.0 T 8 -134.2331974 -0.151129E-04 0.497E-03 0.19 2.3 T 9 -134.2331976 -0.220331E-06 0.394E-03 0.19 3.0 T 10 -134.2331974 0.160068E-06 0.402E-03 0.19 2.9 T 11 -134.2331987 -0.121702E-05 0.171E-03 0.19 6.8 T 12 -134.2331987 -0.302208E-09 0.175E-03 0.19 6.6 T 13 -134.2331987 -0.667113E-07 0.118E-03 0.19 9.8 T 14 -134.2331988 -0.694708E-07 0.475E-04 0.19 24.5 T 15 -134.2331988 -0.659497E-09 0.391E-04 0.19 29.7 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.029 sec * total energy : -132.5482148 Eh change -0.1060772E-02 Eh gradient norm : 0.0214782 Eh/α predicted -0.7929925E-03 ( -25.24%) displ. norm : 0.5792414 α lambda -0.1708818E-02 maximum displ.: 0.2323220 α in ANC's #8, #11, #10, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -134.2067991 -0.134207E+03 0.459E-01 0.22 0.0 T 2 -134.1212060 0.855931E-01 0.118E+00 0.46 1.0 T 3 -134.2050317 -0.838257E-01 0.458E-01 0.35 1.0 T 4 -134.2202737 -0.152420E-01 0.188E-01 0.30 1.0 T 5 -134.2217393 -0.146566E-02 0.141E-01 0.25 1.0 T 6 -134.2210920 0.647388E-03 0.142E-01 0.26 1.0 T 7 -134.2223462 -0.125429E-02 0.466E-02 0.26 1.0 T 8 -134.2224910 -0.144791E-03 0.246E-02 0.28 1.0 T 9 -134.2225490 -0.580019E-04 0.850E-03 0.27 1.4 T 10 -134.2225494 -0.355074E-06 0.641E-03 0.27 1.8 T 11 -134.2225502 -0.824800E-06 0.537E-03 0.27 2.2 T 12 -134.2225515 -0.130303E-05 0.388E-03 0.27 3.0 T 13 -134.2225525 -0.987678E-06 0.179E-03 0.27 6.5 T 14 -134.2225518 0.708688E-06 0.308E-03 0.27 3.8 T 15 -134.2225521 -0.256277E-06 0.262E-03 0.27 4.4 T 16 -134.2225525 -0.448853E-06 0.142E-03 0.27 8.2 T 17 -134.2225525 -0.231624E-07 0.125E-03 0.27 9.3 T 18 -134.2225526 -0.101457E-06 0.716E-04 0.27 16.2 T 19 -134.2225527 -0.385765E-07 0.262E-04 0.27 44.4 T SCC iter. ... 0 min, 0.173 sec gradient ... 0 min, 0.029 sec * total energy : -132.5490847 Eh change -0.8698694E-03 Eh gradient norm : 0.0406543 Eh/α predicted -0.1141086E-02 ( 31.18%) displ. norm : 0.4459673 α lambda -0.2114799E-02 maximum displ.: 0.1982367 α in ANC's #8, #17, #13, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -134.2048728 -0.134205E+03 0.410E-01 0.34 0.0 T 2 -133.6203126 0.584560E+00 0.227E+00 0.04 1.0 T 3 -134.2196803 -0.599368E+00 0.190E-01 0.22 1.0 T 4 -134.2203465 -0.666241E-03 0.180E-01 0.25 1.0 T 5 -134.2209850 -0.638453E-03 0.133E-01 0.23 1.0 T 6 -134.2219548 -0.969854E-03 0.832E-02 0.24 1.0 T 7 -134.2220608 -0.105937E-03 0.497E-02 0.24 1.0 T 8 -134.2222116 -0.150769E-03 0.319E-02 0.25 1.0 T 9 -134.2222332 -0.216166E-04 0.149E-02 0.24 1.0 T 10 -134.2222356 -0.244638E-05 0.974E-03 0.24 1.2 T 11 -134.2222365 -0.846141E-06 0.581E-03 0.24 2.0 T 12 -134.2222368 -0.349188E-06 0.313E-03 0.24 3.7 T 13 -134.2222372 -0.364649E-06 0.196E-03 0.24 5.9 T 14 -134.2222372 -0.112835E-07 0.188E-03 0.24 6.2 T 15 -134.2222373 -0.875432E-07 0.139E-03 0.24 8.4 T 16 -134.2222373 -0.510635E-07 0.850E-04 0.24 13.7 T 17 -134.2222373 -0.121788E-07 0.469E-04 0.24 24.8 T SCC iter. ... 0 min, 0.154 sec gradient ... 0 min, 0.029 sec * total energy : -132.5499342 Eh change -0.8495414E-03 Eh gradient norm : 0.0197295 Eh/α predicted -0.1267703E-02 ( 49.22%) displ. norm : 0.3171447 α lambda -0.1390465E-02 maximum displ.: 0.1160024 α in ANC's #1, #12, #5, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -134.1748036 -0.134175E+03 0.715E-01 0.16 0.0 T 2 -134.0738690 0.100935E+00 0.145E+00 0.48 1.0 T 3 -134.1648639 -0.909949E-01 0.834E-01 0.49 1.0 T 4 -134.1926933 -0.278294E-01 0.571E-01 0.40 1.0 T 5 -134.2152179 -0.225245E-01 0.325E-01 0.29 1.0 T 6 -134.2135806 0.163730E-02 0.342E-01 0.21 1.0 T 7 -134.2195126 -0.593205E-02 0.193E-01 0.21 1.0 T 8 -134.2228739 -0.336129E-02 0.875E-02 0.26 1.0 T 9 -134.2232146 -0.340664E-03 0.618E-02 0.25 1.0 T 10 -134.2235360 -0.321386E-03 0.169E-02 0.25 1.0 T 11 -134.2235595 -0.235786E-04 0.416E-03 0.25 2.8 T 12 -134.2235601 -0.597239E-06 0.317E-03 0.25 3.7 T 13 -134.2235590 0.112962E-05 0.440E-03 0.25 2.6 T 14 -134.2235594 -0.379494E-06 0.390E-03 0.25 3.0 T 15 -134.2235601 -0.690971E-06 0.270E-03 0.25 4.3 T 16 -134.2235603 -0.183170E-06 0.221E-03 0.25 5.3 T 17 -134.2235605 -0.278381E-06 0.150E-03 0.25 7.7 T 18 -134.2235607 -0.201136E-06 0.250E-04 0.25 46.4 T 19 -134.2235607 -0.390799E-10 0.249E-04 0.25 46.6 T SCC iter. ... 0 min, 0.174 sec gradient ... 0 min, 0.029 sec * total energy : -132.5503886 Eh change -0.4543929E-03 Eh gradient norm : 0.0547392 Eh/α predicted -0.7651610E-03 ( 68.39%) displ. norm : 0.3886819 α lambda -0.3079410E-02 maximum displ.: 0.1920774 α in ANC's #1, #8, #13, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -134.2322293 -0.134232E+03 0.332E-01 0.40 0.0 T 2 -134.0040453 0.228184E+00 0.158E+00 0.15 1.0 T 3 -134.2405578 -0.236513E+00 0.133E-01 0.34 1.0 T 4 -134.2405918 -0.340133E-04 0.123E-01 0.33 1.0 T 5 -134.2410579 -0.466085E-03 0.647E-02 0.33 1.0 T 6 -134.2407308 0.327108E-03 0.646E-02 0.31 1.0 T 7 -134.2410801 -0.349236E-03 0.191E-02 0.32 1.0 T 8 -134.2410872 -0.718049E-05 0.144E-02 0.32 1.0 T 9 -134.2411038 -0.165902E-04 0.685E-03 0.32 1.7 T 10 -134.2411052 -0.135634E-05 0.568E-03 0.32 2.0 T 11 -134.2411052 -0.355876E-07 0.445E-03 0.32 2.6 T 12 -134.2411059 -0.634202E-06 0.295E-03 0.32 3.9 T 13 -134.2411052 0.605888E-06 0.365E-03 0.32 3.2 T 14 -134.2411063 -0.102912E-05 0.127E-03 0.32 9.1 T 15 -134.2411063 -0.490533E-07 0.838E-04 0.32 13.9 T 16 -134.2411063 -0.177814E-07 0.355E-04 0.32 32.7 T SCC iter. ... 0 min, 0.146 sec gradient ... 0 min, 0.029 sec * total energy : -132.5508793 Eh change -0.4907031E-03 Eh gradient norm : 0.0218807 Eh/α predicted -0.1772313E-02 ( 261.18%) displ. norm : 0.2282155 α lambda -0.1958203E-02 maximum displ.: 0.0746277 α in ANC's #8, #1, #5, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -134.2286460 -0.134229E+03 0.146E-01 0.27 0.0 T 2 -134.2118589 0.167871E-01 0.468E-01 0.38 1.0 T 3 -134.2291353 -0.172764E-01 0.888E-02 0.27 1.0 T 4 -134.2289628 0.172477E-03 0.799E-02 0.30 1.0 T 5 -134.2291641 -0.201301E-03 0.733E-02 0.27 1.0 T 6 -134.2294888 -0.324628E-03 0.212E-02 0.29 1.0 T 7 -134.2295177 -0.289243E-04 0.134E-02 0.29 1.0 T 8 -134.2295278 -0.101423E-04 0.630E-03 0.29 1.8 T 9 -134.2295285 -0.688922E-06 0.424E-03 0.29 2.7 T 10 -134.2295279 0.632079E-06 0.408E-03 0.29 2.8 T 11 -134.2295289 -0.989939E-06 0.220E-03 0.29 5.3 T 12 -134.2295288 0.752630E-07 0.211E-03 0.29 5.5 T 13 -134.2295289 -0.922243E-07 0.155E-03 0.29 7.5 T 14 -134.2295291 -0.180011E-06 0.733E-04 0.29 15.9 T 15 -134.2295291 -0.288600E-07 0.410E-04 0.29 28.3 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.029 sec * total energy : -132.5520458 Eh change -0.1166502E-02 Eh gradient norm : 0.0200884 Eh/α predicted -0.1030094E-02 ( -11.69%) displ. norm : 0.3013143 α lambda -0.6867744E-03 maximum displ.: 0.1629631 α in ANC's #1, #8, #5, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -134.2270608 -0.134227E+03 0.101E-01 0.29 0.0 T 2 -134.2267264 0.334421E-03 0.122E-01 0.28 1.0 T 3 -134.2269506 -0.224252E-03 0.743E-02 0.29 1.0 T 4 -134.2257467 0.120392E-02 0.137E-01 0.26 1.0 T 5 -134.2269705 -0.122384E-02 0.531E-02 0.30 1.0 T 6 -134.2271756 -0.205104E-03 0.127E-02 0.28 1.0 T 7 -134.2271797 -0.406195E-05 0.639E-03 0.29 1.8 T 8 -134.2271799 -0.181079E-06 0.460E-03 0.29 2.5 T 9 -134.2271811 -0.121736E-05 0.279E-03 0.29 4.2 T 10 -134.2271816 -0.492564E-06 0.120E-03 0.29 9.7 T 11 -134.2271817 -0.581430E-07 0.718E-04 0.29 16.2 T 12 -134.2271817 -0.307210E-08 0.671E-04 0.29 17.3 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.029 sec * total energy : -132.5525279 Eh change -0.4821140E-03 Eh gradient norm : 0.0210220 Eh/α predicted -0.3745675E-03 ( -22.31%) displ. norm : 0.4434807 α lambda -0.9278818E-03 maximum displ.: 0.2295398 α in ANC's #1, #5, #8, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -134.2258679 -0.134226E+03 0.148E-01 0.26 0.0 T 2 -134.2251857 0.682159E-03 0.135E-01 0.27 1.0 T 3 -134.2224516 0.273411E-02 0.233E-01 0.23 1.0 T 4 -134.2230794 -0.627836E-03 0.188E-01 0.31 1.0 T 5 -134.2259917 -0.291228E-02 0.374E-02 0.26 1.0 T 6 -134.2260221 -0.304020E-04 0.260E-02 0.27 1.0 T 7 -134.2260896 -0.674716E-04 0.709E-03 0.26 1.6 T 8 -134.2260863 0.331428E-05 0.832E-03 0.27 1.4 T 9 -134.2260915 -0.518389E-05 0.407E-03 0.26 2.9 T 10 -134.2260926 -0.116041E-05 0.161E-03 0.26 7.2 T 11 -134.2260927 -0.371690E-07 0.106E-03 0.26 11.0 T 12 -134.2260927 -0.320657E-08 0.853E-04 0.26 13.6 T 13 -134.2260927 -0.785587E-08 0.676E-04 0.26 17.2 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.029 sec * total energy : -132.5530968 Eh change -0.5688757E-03 Eh gradient norm : 0.0227973 Eh/α predicted -0.5551892E-03 ( -2.41%) displ. norm : 0.3573589 α lambda -0.8884416E-03 maximum displ.: 0.2256013 α in ANC's #1, #5, #2, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -134.2258483 -0.134226E+03 0.320E-01 0.36 0.0 T 2 -133.9017250 0.324123E+00 0.171E+00 0.01 1.0 T 3 -134.2337113 -0.331986E+00 0.176E-01 0.30 1.0 T 4 -134.2357693 -0.205797E-02 0.896E-02 0.25 1.0 T 5 -134.2360932 -0.323912E-03 0.463E-02 0.25 1.0 T 6 -134.2359264 0.166778E-03 0.532E-02 0.24 1.0 T 7 -134.2361295 -0.203119E-03 0.313E-02 0.25 1.0 T 8 -134.2361619 -0.323175E-04 0.164E-02 0.25 1.0 T 9 -134.2361767 -0.148261E-04 0.717E-03 0.25 1.6 T 10 -134.2361755 0.120759E-05 0.545E-03 0.25 2.1 T 11 -134.2361775 -0.201595E-05 0.308E-03 0.25 3.8 T 12 -134.2361779 -0.397712E-06 0.147E-03 0.26 7.9 T 13 -134.2361780 -0.735230E-07 0.120E-03 0.26 9.7 T 14 -134.2361779 0.320272E-07 0.112E-03 0.26 10.4 T 15 -134.2361780 -0.881223E-07 0.625E-04 0.26 18.6 T 16 -134.2361780 -0.110692E-07 0.411E-04 0.26 28.3 T SCC iter. ... 0 min, 0.146 sec gradient ... 0 min, 0.029 sec * total energy : -132.5533435 Eh change -0.2466644E-03 Eh gradient norm : 0.0223569 Eh/α predicted -0.5009512E-03 ( 103.09%) displ. norm : 0.4312470 α lambda -0.1067962E-02 maximum displ.: 0.2328611 α in ANC's #1, #5, #8, ... * RMSD in coord.: 0.5995836 α energy gain -0.3764192E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.7099296353269429E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010033 0.010282 0.010414 0.010603 0.010678 0.011063 0.011527 0.012086 0.012151 0.012371 0.012659 Highest eigenvalues 2.144936 2.150194 2.279297 2.279337 2.288286 2.365289 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -134.2204899 -0.134220E+03 0.325E-01 0.21 0.0 T 2 -134.1532256 0.672644E-01 0.950E-01 0.44 1.0 T 3 -134.2201414 -0.669159E-01 0.355E-01 0.34 1.0 T 4 -134.2283728 -0.823140E-02 0.146E-01 0.32 1.0 T 5 -134.2297231 -0.135026E-02 0.871E-02 0.28 1.0 T 6 -134.2294558 0.267318E-03 0.702E-02 0.27 1.0 T 7 -134.2297452 -0.289418E-03 0.319E-02 0.28 1.0 T 8 -134.2298196 -0.743910E-04 0.716E-03 0.28 1.6 T 9 -134.2298194 0.148191E-06 0.716E-03 0.29 1.6 T 10 -134.2298204 -0.995940E-06 0.387E-03 0.29 3.0 T 11 -134.2298210 -0.594879E-06 0.236E-03 0.28 4.9 T 12 -134.2298214 -0.391736E-06 0.163E-03 0.28 7.1 T 13 -134.2298215 -0.932022E-07 0.968E-04 0.28 12.0 T 14 -134.2298215 0.490616E-09 0.826E-04 0.28 14.1 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.029 sec * total energy : -132.5537479 Eh change -0.4044569E-03 Eh gradient norm : 0.0184346 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.1284092 α lambda -0.6261928E-03 maximum displ.: 0.0667785 α in ANC's #8, #13, #37, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -134.2325228 -0.134233E+03 0.111E-01 0.32 0.0 T 2 -134.2111584 0.213644E-01 0.514E-01 0.18 1.0 T 3 -134.2332543 -0.220959E-01 0.392E-02 0.30 1.0 T 4 -134.2331606 0.936672E-04 0.452E-02 0.30 1.0 T 5 -134.2332090 -0.483582E-04 0.368E-02 0.28 1.0 T 6 -134.2333224 -0.113430E-03 0.126E-02 0.29 1.0 T 7 -134.2333212 0.121691E-05 0.725E-03 0.29 1.6 T 8 -134.2333240 -0.279309E-05 0.363E-03 0.29 3.2 T 9 -134.2333247 -0.713485E-06 0.217E-03 0.29 5.4 T 10 -134.2333249 -0.218141E-06 0.155E-03 0.29 7.5 T 11 -134.2333249 -0.151660E-07 0.129E-03 0.29 9.0 T 12 -134.2333250 -0.461409E-07 0.940E-04 0.29 12.4 T 13 -134.2333250 -0.195870E-07 0.705E-04 0.29 16.5 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.029 sec * total energy : -132.5541381 Eh change -0.3901595E-03 Eh gradient norm : 0.0068859 Eh/α predicted -0.3182672E-03 ( -18.43%) displ. norm : 0.1687300 α lambda -0.3322977E-03 maximum displ.: 0.0991524 α in ANC's #8, #14, #4, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -134.2343928 -0.134234E+03 0.956E-02 0.31 0.0 T 2 -134.2207789 0.136139E-01 0.405E-01 0.20 1.0 T 3 -134.2347731 -0.139942E-01 0.511E-02 0.30 1.0 T 4 -134.2347786 -0.549334E-05 0.558E-02 0.29 1.0 T 5 -134.2349037 -0.125154E-03 0.215E-02 0.29 1.0 T 6 -134.2349143 -0.106118E-04 0.921E-03 0.29 1.3 T 7 -134.2349183 -0.392496E-05 0.550E-03 0.29 2.1 T 8 -134.2349192 -0.916890E-06 0.382E-03 0.29 3.0 T 9 -134.2349202 -0.994532E-06 0.203E-03 0.29 5.7 T 10 -134.2349205 -0.281399E-06 0.131E-03 0.29 8.9 T 11 -134.2349205 -0.420682E-07 0.106E-03 0.29 10.9 T 12 -134.2349205 -0.205640E-07 0.774E-04 0.29 15.0 T 13 -134.2349205 -0.133106E-07 0.689E-04 0.29 16.9 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.029 sec * total energy : -132.5543694 Eh change -0.2312722E-03 Eh gradient norm : 0.0050669 Eh/α predicted -0.1708789E-03 ( -26.11%) displ. norm : 0.2910597 α lambda -0.3552172E-03 maximum displ.: 0.1884864 α in ANC's #8, #14, #13, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -134.2337621 -0.134234E+03 0.119E-01 0.31 0.0 T 2 -134.2227739 0.109882E-01 0.378E-01 0.22 1.0 T 3 -134.2335579 -0.107840E-01 0.102E-01 0.31 1.0 T 4 -134.2337563 -0.198478E-03 0.104E-01 0.28 1.0 T 5 -134.2341989 -0.442597E-03 0.256E-02 0.29 1.0 T 6 -134.2342371 -0.381280E-04 0.972E-03 0.29 1.2 T 7 -134.2342413 -0.421198E-05 0.513E-03 0.29 2.3 T 8 -134.2342419 -0.610893E-06 0.469E-03 0.29 2.5 T 9 -134.2342428 -0.927949E-06 0.246E-03 0.29 4.7 T 10 -134.2342431 -0.279503E-06 0.191E-03 0.29 6.1 T 11 -134.2342433 -0.195219E-06 0.125E-03 0.29 9.3 T 12 -134.2342433 -0.133195E-07 0.976E-04 0.29 11.9 T 13 -134.2342433 -0.311144E-08 0.915E-04 0.29 12.7 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.029 sec * total energy : -132.5546505 Eh change -0.2811741E-03 Eh gradient norm : 0.0057517 Eh/α predicted -0.1926662E-03 ( -31.48%) displ. norm : 0.4020337 α lambda -0.4144062E-03 maximum displ.: 0.2565157 α in ANC's #8, #14, #4, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -134.2319341 -0.134232E+03 0.164E-01 0.33 0.0 T 2 -134.2147136 0.172204E-01 0.476E-01 0.23 1.0 T 3 -134.2312314 -0.165178E-01 0.162E-01 0.34 1.0 T 4 -134.2323417 -0.111027E-02 0.119E-01 0.30 1.0 T 5 -134.2327561 -0.414408E-03 0.470E-02 0.31 1.0 T 6 -134.2329132 -0.157062E-03 0.989E-03 0.30 1.2 T 7 -134.2329129 0.257924E-06 0.704E-03 0.31 1.7 T 8 -134.2329149 -0.202965E-05 0.518E-03 0.30 2.2 T 9 -134.2329156 -0.652947E-06 0.211E-03 0.30 5.5 T 10 -134.2329156 0.390017E-07 0.195E-03 0.30 6.0 T 11 -134.2329158 -0.227090E-06 0.116E-03 0.30 10.0 T 12 -134.2329158 -0.153510E-07 0.927E-04 0.30 12.5 T 13 -134.2329158 0.245851E-07 0.853E-04 0.30 13.6 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.029 sec * total energy : -132.5549843 Eh change -0.3337743E-03 Eh gradient norm : 0.0083963 Eh/α predicted -0.2406920E-03 ( -27.89%) displ. norm : 0.5092094 α lambda -0.5202305E-03 maximum displ.: 0.3254591 α in ANC's #8, #14, #5, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -134.2310631 -0.134231E+03 0.211E-01 0.39 0.0 T 2 -134.2094296 0.216336E-01 0.536E-01 0.25 1.0 T 3 -134.2303812 -0.209516E-01 0.214E-01 0.39 1.0 T 4 -134.2324285 -0.204731E-02 0.124E-01 0.34 1.0 T 5 -134.2326818 -0.253284E-03 0.717E-02 0.35 1.0 T 6 -134.2329330 -0.251218E-03 0.113E-02 0.34 1.0 T 7 -134.2329344 -0.145259E-05 0.772E-03 0.34 1.5 T 8 -134.2329354 -0.101398E-05 0.528E-03 0.34 2.2 T 9 -134.2329358 -0.390798E-06 0.278E-03 0.34 4.2 T 10 -134.2329359 -0.859122E-07 0.166E-03 0.34 7.0 T 11 -134.2329360 -0.359913E-07 0.118E-03 0.34 9.9 T 12 -134.2329360 -0.176411E-08 0.111E-03 0.34 10.5 T 13 -134.2329360 -0.129986E-07 0.751E-04 0.34 15.5 T 14 -134.2329360 -0.320834E-07 0.391E-04 0.34 29.7 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.029 sec * total energy : -132.5553741 Eh change -0.3897980E-03 Eh gradient norm : 0.0116104 Eh/α predicted -0.3275631E-03 ( -15.97%) displ. norm : 0.4669421 α lambda -0.5515215E-03 maximum displ.: 0.3038178 α in ANC's #8, #5, #14, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -134.2331351 -0.134233E+03 0.186E-01 0.40 0.0 T 2 -134.2289392 0.419590E-02 0.319E-01 0.40 1.0 T 3 -134.2335052 -0.456606E-02 0.119E-01 0.37 1.0 T 4 -134.2326864 0.818853E-03 0.127E-01 0.43 1.0 T 5 -134.2338860 -0.119960E-02 0.713E-02 0.39 1.0 T 6 -134.2340039 -0.117901E-03 0.120E-02 0.39 1.0 T 7 -134.2340035 0.395272E-06 0.867E-03 0.39 1.3 T 8 -134.2340056 -0.213698E-05 0.488E-03 0.39 2.4 T 9 -134.2340059 -0.228212E-06 0.268E-03 0.39 4.3 T 10 -134.2340060 -0.115933E-06 0.123E-03 0.39 9.5 T 11 -134.2340060 -0.282795E-07 0.822E-04 0.39 14.1 T 12 -134.2340060 0.245065E-07 0.842E-04 0.39 13.8 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.029 sec * total energy : -132.5558411 Eh change -0.4670297E-03 Eh gradient norm : 0.0141729 Eh/α predicted -0.3358853E-03 ( -28.08%) displ. norm : 0.5633234 α lambda -0.1008776E-02 maximum displ.: 0.3496565 α in ANC's #8, #5, #7, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -134.2374620 -0.134237E+03 0.269E-01 0.45 0.0 T 2 -134.2264244 0.110376E-01 0.592E-01 0.47 1.0 T 3 -134.2387379 -0.123135E-01 0.132E-01 0.45 1.0 T 4 -134.2389284 -0.190495E-03 0.128E-01 0.46 1.0 T 5 -134.2391240 -0.195605E-03 0.214E-02 0.46 1.0 T 6 -134.2391342 -0.101268E-04 0.120E-02 0.45 1.0 T 7 -134.2391375 -0.330148E-05 0.747E-03 0.46 1.6 T 8 -134.2391393 -0.180597E-05 0.551E-03 0.45 2.1 T 9 -134.2391405 -0.125218E-05 0.353E-03 0.46 3.3 T 10 -134.2391407 -0.190049E-06 0.190E-03 0.46 6.1 T 11 -134.2391408 -0.596501E-07 0.157E-03 0.46 7.4 T 12 -134.2391408 -0.113249E-07 0.138E-03 0.46 8.4 T 13 -134.2391408 -0.467929E-07 0.821E-04 0.46 14.2 T 14 -134.2391409 -0.164524E-07 0.605E-04 0.46 19.2 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.029 sec * total energy : -132.5565264 Eh change -0.6852642E-03 Eh gradient norm : 0.0211970 Eh/α predicted -0.6644556E-03 ( -3.04%) displ. norm : 0.5809949 α lambda -0.1069503E-02 maximum displ.: 0.4299780 α in ANC's #8, #5, #6, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -134.2246433 -0.134225E+03 0.351E-01 0.46 0.0 T 2 -134.2071173 0.175259E-01 0.764E-01 0.48 1.0 T 3 -134.2300360 -0.229186E-01 0.191E-01 0.49 1.0 T 4 -134.2311864 -0.115037E-02 0.959E-02 0.48 1.0 T 5 -134.2312435 -0.571246E-04 0.737E-02 0.49 1.0 T 6 -134.2313907 -0.147237E-03 0.231E-02 0.48 1.0 T 7 -134.2313976 -0.686267E-05 0.143E-02 0.48 1.0 T 8 -134.2314042 -0.656289E-05 0.655E-03 0.48 1.8 T 9 -134.2314039 0.291256E-06 0.458E-03 0.48 2.5 T 10 -134.2314044 -0.542712E-06 0.360E-03 0.48 3.2 T 11 -134.2314048 -0.409533E-06 0.185E-03 0.48 6.3 T 12 -134.2314049 -0.419666E-07 0.139E-03 0.48 8.4 T 13 -134.2314049 -0.142824E-07 0.116E-03 0.48 10.0 T 14 -134.2314049 -0.349442E-07 0.754E-04 0.48 15.4 T 15 -134.2314049 -0.276959E-07 0.414E-04 0.48 28.1 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.029 sec * total energy : -132.5567857 Eh change -0.2593329E-03 Eh gradient norm : 0.0527250 Eh/α predicted -0.7152532E-03 ( 175.81%) displ. norm : 0.2932013 α lambda -0.2661133E-02 maximum displ.: 0.1229835 α in ANC's #13, #14, #12, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -134.2432556 -0.134243E+03 0.166E-01 0.49 0.0 T 2 -134.2395549 0.370066E-02 0.368E-01 0.46 1.0 T 3 -134.2445210 -0.496608E-02 0.641E-02 0.48 1.0 T 4 -134.2445589 -0.379203E-04 0.479E-02 0.49 1.0 T 5 -134.2445473 0.115877E-04 0.490E-02 0.48 1.0 T 6 -134.2446022 -0.548523E-04 0.130E-02 0.48 1.0 T 7 -134.2446143 -0.121152E-04 0.498E-03 0.48 2.3 T 8 -134.2446146 -0.337289E-06 0.350E-03 0.48 3.3 T 9 -134.2446149 -0.266298E-06 0.204E-03 0.48 5.7 T 10 -134.2446149 -0.332679E-07 0.154E-03 0.48 7.6 T 11 -134.2446150 -0.568137E-07 0.119E-03 0.48 9.7 T 12 -134.2446150 -0.200818E-07 0.864E-04 0.48 13.5 T 13 -134.2446150 -0.844901E-08 0.708E-04 0.48 16.4 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.029 sec * total energy : -132.5585157 Eh change -0.1729945E-02 Eh gradient norm : 0.0240137 Eh/α predicted -0.1444956E-02 ( -16.47%) displ. norm : 0.4517365 α lambda -0.2177712E-02 maximum displ.: 0.3649724 α in ANC's #8, #6, #1, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -134.2426287 -0.134243E+03 0.132E-01 0.48 0.0 T 2 -134.2425553 0.734370E-04 0.115E-01 0.47 1.0 T 3 -134.2425545 0.835714E-06 0.113E-01 0.49 1.0 T 4 -134.2428304 -0.275974E-03 0.383E-02 0.48 1.0 T 5 -134.2428465 -0.160604E-04 0.214E-02 0.48 1.0 T 6 -134.2428573 -0.107670E-04 0.711E-03 0.48 1.6 T 7 -134.2428580 -0.735231E-06 0.472E-03 0.48 2.5 T 8 -134.2428583 -0.277403E-06 0.313E-03 0.48 3.7 T 9 -134.2428584 -0.116363E-06 0.212E-03 0.48 5.5 T 10 -134.2428584 -0.520747E-07 0.170E-03 0.48 6.9 T 11 -134.2428585 -0.492826E-07 0.124E-03 0.48 9.3 T 12 -134.2428585 -0.356072E-07 0.964E-04 0.48 12.1 T 13 -134.2428585 -0.131390E-07 0.292E-04 0.48 39.8 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.029 sec * total energy : -132.5601563 Eh change -0.1640637E-02 Eh gradient norm : 0.0214179 Eh/α predicted -0.1311060E-02 ( -20.09%) displ. norm : 0.6026649 α lambda -0.2336847E-02 maximum displ.: 0.5090559 α in ANC's #8, #6, #1, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -134.2295884 -0.134230E+03 0.308E-01 0.47 0.0 T 2 -134.2209559 0.863246E-02 0.454E-01 0.47 1.0 T 3 -134.2334139 -0.124580E-01 0.157E-01 0.48 1.0 T 4 -134.2332347 0.179242E-03 0.132E-01 0.47 1.0 T 5 -134.2336884 -0.453674E-03 0.495E-02 0.48 1.0 T 6 -134.2337645 -0.760872E-04 0.192E-02 0.47 1.0 T 7 -134.2337703 -0.583469E-05 0.119E-02 0.47 1.0 T 8 -134.2337745 -0.416556E-05 0.596E-03 0.47 2.0 T 9 -134.2337745 -0.781178E-07 0.346E-03 0.47 3.4 T 10 -134.2337749 -0.346918E-06 0.266E-03 0.47 4.4 T 11 -134.2337750 -0.993190E-07 0.204E-03 0.47 5.7 T 12 -134.2337750 -0.370061E-07 0.144E-03 0.47 8.1 T 13 -134.2337751 -0.295980E-07 0.105E-03 0.47 11.1 T 14 -134.2337751 -0.637120E-07 0.471E-04 0.47 24.7 T 15 -134.2337751 -0.346171E-08 0.355E-04 0.47 32.8 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.029 sec * total energy : -132.5614555 Eh change -0.1299228E-02 Eh gradient norm : 0.0315481 Eh/α predicted -0.1592808E-02 ( 22.60%) displ. norm : 0.3546547 α lambda -0.2418273E-02 maximum displ.: 0.1544648 α in ANC's #8, #34, #23, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -134.2315642 -0.134232E+03 0.291E-01 0.48 0.0 T 2 -134.2237865 0.777774E-02 0.535E-01 0.46 1.0 T 3 -134.2345694 -0.107829E-01 0.115E-01 0.47 1.0 T 4 -134.2343684 0.201036E-03 0.964E-02 0.48 1.0 T 5 -134.2346097 -0.241360E-03 0.512E-02 0.47 1.0 T 6 -134.2346745 -0.647603E-04 0.189E-02 0.48 1.0 T 7 -134.2346863 -0.118247E-04 0.105E-02 0.47 1.1 T 8 -134.2346882 -0.194745E-05 0.653E-03 0.47 1.8 T 9 -134.2346891 -0.831693E-06 0.516E-03 0.47 2.3 T 10 -134.2346894 -0.306599E-06 0.359E-03 0.47 3.2 T 11 -134.2346896 -0.239887E-06 0.253E-03 0.47 4.6 T 12 -134.2346897 -0.265646E-07 0.213E-03 0.47 5.5 T 13 -134.2346898 -0.173402E-06 0.101E-03 0.47 11.5 T 14 -134.2346899 -0.374634E-07 0.567E-04 0.47 20.5 T 15 -134.2346899 -0.114896E-07 0.396E-04 0.47 29.4 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.029 sec * total energy : -132.5622624 Eh change -0.8069029E-03 Eh gradient norm : 0.0195366 Eh/α predicted -0.1361223E-02 ( 68.70%) displ. norm : 0.3258993 α lambda -0.1888949E-02 maximum displ.: 0.1647603 α in ANC's #7, #8, #1, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -134.2394682 -0.134239E+03 0.196E-01 0.47 0.0 T 2 -134.2366713 0.279696E-02 0.351E-01 0.48 1.0 T 3 -134.2411041 -0.443287E-02 0.786E-02 0.47 1.0 T 4 -134.2411253 -0.211994E-04 0.535E-02 0.47 1.0 T 5 -134.2411693 -0.439373E-04 0.316E-02 0.48 1.0 T 6 -134.2411997 -0.303888E-04 0.127E-02 0.47 1.0 T 7 -134.2412056 -0.592417E-05 0.640E-03 0.47 1.8 T 8 -134.2412067 -0.112707E-05 0.320E-03 0.47 3.6 T 9 -134.2412068 -0.677054E-07 0.196E-03 0.47 5.9 T 10 -134.2412069 -0.885995E-07 0.137E-03 0.47 8.5 T 11 -134.2412069 -0.239826E-07 0.916E-04 0.47 12.7 T 12 -134.2412069 -0.885686E-08 0.646E-04 0.47 18.0 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.029 sec * total energy : -132.5633632 Eh change -0.1100800E-02 Eh gradient norm : 0.0287429 Eh/α predicted -0.1044790E-02 ( -5.09%) displ. norm : 0.3760159 α lambda -0.1518896E-02 maximum displ.: 0.2312894 α in ANC's #8, #7, #1, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -134.2456206 -0.134246E+03 0.134E-01 0.47 0.0 T 2 -134.2457434 -0.122817E-03 0.170E-01 0.47 1.0 T 3 -134.2458697 -0.126331E-03 0.668E-02 0.47 1.0 T 4 -134.2458747 -0.502348E-05 0.324E-02 0.47 1.0 T 5 -134.2458779 -0.319516E-05 0.291E-02 0.47 1.0 T 6 -134.2458874 -0.946450E-05 0.731E-03 0.47 1.6 T 7 -134.2458881 -0.712462E-06 0.590E-03 0.47 2.0 T 8 -134.2458883 -0.223144E-06 0.374E-03 0.47 3.1 T 9 -134.2458887 -0.366171E-06 0.246E-03 0.47 4.7 T 10 -134.2458888 -0.866692E-07 0.207E-03 0.47 5.6 T 11 -134.2458889 -0.860905E-07 0.121E-03 0.47 9.6 T 12 -134.2458889 -0.315424E-07 0.730E-04 0.47 15.9 T 13 -134.2458889 -0.208838E-07 0.393E-04 0.47 29.6 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.029 sec * total energy : -132.5639985 Eh change -0.6352379E-03 Eh gradient norm : 0.0155727 Eh/α predicted -0.8668248E-03 ( 36.46%) displ. norm : 0.3906957 α lambda -0.1923429E-02 maximum displ.: 0.1656343 α in ANC's #4, #23, #7, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -134.2407246 -0.134241E+03 0.179E-01 0.47 0.0 T 2 -134.2392448 0.147979E-02 0.234E-01 0.47 1.0 T 3 -134.2423818 -0.313705E-02 0.802E-02 0.47 1.0 T 4 -134.2422933 0.884749E-04 0.102E-01 0.47 1.0 T 5 -134.2423816 -0.883132E-04 0.360E-02 0.47 1.0 T 6 -134.2424205 -0.388531E-04 0.128E-02 0.47 1.0 T 7 -134.2424247 -0.424213E-05 0.658E-03 0.47 1.8 T 8 -134.2424256 -0.868854E-06 0.516E-03 0.47 2.3 T 9 -134.2424263 -0.661484E-06 0.204E-03 0.47 5.7 T 10 -134.2424263 -0.729417E-07 0.144E-03 0.47 8.1 T 11 -134.2424264 -0.431229E-07 0.121E-03 0.47 9.6 T 12 -134.2424264 -0.257394E-07 0.879E-04 0.47 13.2 T 13 -134.2424264 0.101511E-08 0.638E-04 0.47 18.2 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.029 sec * total energy : -132.5648612 Eh change -0.8627009E-03 Eh gradient norm : 0.0362533 Eh/α predicted -0.1108515E-02 ( 28.49%) displ. norm : 0.3912345 α lambda -0.2025744E-02 maximum displ.: 0.2283857 α in ANC's #8, #4, #5, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -134.2535885 -0.134254E+03 0.142E-01 0.47 0.0 T 2 -134.2530516 0.536877E-03 0.178E-01 0.47 1.0 T 3 -134.2540901 -0.103847E-02 0.762E-02 0.47 1.0 T 4 -134.2540524 0.376183E-04 0.645E-02 0.47 1.0 T 5 -134.2541096 -0.571875E-04 0.264E-02 0.47 1.0 T 6 -134.2541369 -0.272416E-04 0.134E-02 0.47 1.0 T 7 -134.2541419 -0.499864E-05 0.636E-03 0.47 1.8 T 8 -134.2541427 -0.839526E-06 0.407E-03 0.47 2.9 T 9 -134.2541430 -0.275412E-06 0.296E-03 0.47 3.9 T 10 -134.2541432 -0.193279E-06 0.204E-03 0.47 5.7 T 11 -134.2541432 -0.376671E-07 0.146E-03 0.47 7.9 T 12 -134.2541433 -0.361599E-07 0.979E-04 0.47 11.9 T 13 -134.2541433 -0.100332E-07 0.749E-04 0.47 15.5 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.029 sec * total energy : -132.5649548 Eh change -0.9360747E-04 Eh gradient norm : 0.0319192 Eh/α predicted -0.1167910E-02 (1147.67%) displ. norm : 0.3785352 α lambda -0.2591927E-02 maximum displ.: 0.2257855 α in ANC's #8, #7, #23, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -134.2424611 -0.134242E+03 0.156E-01 0.47 0.0 T 2 -134.2419858 0.475268E-03 0.206E-01 0.46 1.0 T 3 -134.2431186 -0.113278E-02 0.828E-02 0.47 1.0 T 4 -134.2430851 0.335018E-04 0.641E-02 0.47 1.0 T 5 -134.2431753 -0.901602E-04 0.327E-02 0.47 1.0 T 6 -134.2432107 -0.354682E-04 0.147E-02 0.47 1.0 T 7 -134.2432177 -0.698830E-05 0.706E-03 0.47 1.6 T 8 -134.2432184 -0.710147E-06 0.611E-03 0.47 1.9 T 9 -134.2432189 -0.461053E-06 0.361E-03 0.47 3.2 T 10 -134.2432191 -0.205160E-06 0.280E-03 0.47 4.2 T 11 -134.2432192 -0.123144E-06 0.226E-03 0.47 5.1 T 12 -134.2432193 -0.887188E-07 0.125E-03 0.47 9.3 T 13 -134.2432193 -0.182824E-07 0.754E-04 0.47 15.4 T 14 -134.2432193 -0.962416E-08 0.324E-04 0.47 35.9 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.029 sec * total energy : -132.5667214 Eh change -0.1766634E-02 Eh gradient norm : 0.0189542 Eh/α predicted -0.1481660E-02 ( -16.13%) displ. norm : 0.4592789 α lambda -0.1441212E-02 maximum displ.: 0.2214675 α in ANC's #7, #4, #23, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -134.2298341 -0.134230E+03 0.243E-01 0.47 0.0 T 2 -134.2291443 0.689777E-03 0.322E-01 0.46 1.0 T 3 -134.2324738 -0.332944E-02 0.123E-01 0.47 1.0 T 4 -134.2325718 -0.980388E-04 0.651E-02 0.46 1.0 T 5 -134.2325587 0.130897E-04 0.484E-02 0.47 1.0 T 6 -134.2326313 -0.726174E-04 0.200E-02 0.46 1.0 T 7 -134.2326494 -0.180674E-04 0.987E-03 0.47 1.2 T 8 -134.2326518 -0.238853E-05 0.581E-03 0.47 2.0 T 9 -134.2326520 -0.177537E-06 0.418E-03 0.47 2.8 T 10 -134.2326523 -0.337975E-06 0.322E-03 0.47 3.6 T 11 -134.2326525 -0.154355E-06 0.254E-03 0.47 4.6 T 12 -134.2326526 -0.135143E-06 0.175E-03 0.47 6.6 T 13 -134.2326526 -0.555902E-07 0.108E-03 0.47 10.7 T 14 -134.2326527 -0.266514E-07 0.486E-04 0.47 23.9 T 15 -134.2326527 0.155791E-08 0.374E-04 0.47 31.0 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.029 sec * total energy : -132.5674262 Eh change -0.7047927E-03 Eh gradient norm : 0.0352279 Eh/α predicted -0.8726103E-03 ( 23.81%) displ. norm : 0.2176967 α lambda -0.1318701E-02 maximum displ.: 0.1088731 α in ANC's #4, #8, #17, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -134.2389631 -0.134239E+03 0.814E-02 0.47 0.0 T 2 -134.2389149 0.482618E-04 0.986E-02 0.47 1.0 T 3 -134.2390025 -0.876580E-04 0.459E-02 0.47 1.0 T 4 -134.2389930 0.956629E-05 0.262E-02 0.47 1.0 T 5 -134.2390075 -0.145394E-04 0.167E-02 0.47 1.0 T 6 -134.2390126 -0.511599E-05 0.424E-03 0.47 2.7 T 7 -134.2390127 -0.698134E-07 0.374E-03 0.47 3.1 T 8 -134.2390133 -0.602743E-06 0.173E-03 0.47 6.7 T 9 -134.2390133 -0.546347E-07 0.129E-03 0.47 9.0 T 10 -134.2390134 -0.164000E-07 0.105E-03 0.47 11.1 T 11 -134.2390134 -0.217852E-07 0.724E-04 0.47 16.1 T 12 -134.2390134 -0.157878E-07 0.522E-04 0.47 22.3 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.029 sec * total energy : -132.5683451 Eh change -0.9189360E-03 Eh gradient norm : 0.0240497 Eh/α predicted -0.6905994E-03 ( -24.85%) displ. norm : 0.4464568 α lambda -0.1635510E-02 maximum displ.: 0.2378378 α in ANC's #4, #7, #8, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -134.2399033 -0.134240E+03 0.160E-01 0.47 0.0 T 2 -134.2397351 0.168166E-03 0.176E-01 0.47 1.0 T 3 -134.2404992 -0.764088E-03 0.100E-01 0.47 1.0 T 4 -134.2404926 0.659455E-05 0.567E-02 0.46 1.0 T 5 -134.2405613 -0.686967E-04 0.381E-02 0.47 1.0 T 6 -134.2405926 -0.312963E-04 0.143E-02 0.47 1.0 T 7 -134.2405980 -0.539084E-05 0.825E-03 0.47 1.4 T 8 -134.2405999 -0.194191E-05 0.522E-03 0.47 2.2 T 9 -134.2406003 -0.353371E-06 0.331E-03 0.47 3.5 T 10 -134.2406004 -0.111834E-06 0.276E-03 0.47 4.2 T 11 -134.2406005 -0.725114E-07 0.230E-03 0.47 5.1 T 12 -134.2406007 -0.242691E-06 0.153E-03 0.47 7.6 T 13 -134.2406007 -0.496530E-07 0.888E-04 0.47 13.1 T 14 -134.2406008 -0.165059E-07 0.376E-04 0.47 31.0 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.029 sec * total energy : -132.5694499 Eh change -0.1104794E-02 Eh gradient norm : 0.0226418 Eh/α predicted -0.9807557E-03 ( -11.23%) displ. norm : 0.4709720 α lambda -0.1164565E-02 maximum displ.: 0.2534067 α in ANC's #4, #15, #1, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -134.2376744 -0.134238E+03 0.197E-01 0.47 0.0 T 2 -134.2375188 0.155602E-03 0.212E-01 0.46 1.0 T 3 -134.2387576 -0.123882E-02 0.120E-01 0.47 1.0 T 4 -134.2388000 -0.424384E-04 0.667E-02 0.46 1.0 T 5 -134.2388757 -0.756602E-04 0.404E-02 0.47 1.0 T 6 -134.2389253 -0.495920E-04 0.139E-02 0.47 1.0 T 7 -134.2389322 -0.696929E-05 0.800E-03 0.47 1.5 T 8 -134.2389335 -0.121015E-05 0.460E-03 0.47 2.5 T 9 -134.2389337 -0.226125E-06 0.286E-03 0.47 4.1 T 10 -134.2389338 -0.166429E-06 0.221E-03 0.47 5.3 T 11 -134.2389339 -0.737967E-07 0.182E-03 0.47 6.4 T 12 -134.2389340 -0.816999E-07 0.140E-03 0.47 8.3 T 13 -134.2389340 -0.421598E-07 0.729E-04 0.47 16.0 T 14 -134.2389341 -0.110266E-07 0.377E-04 0.47 30.8 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.029 sec * total energy : -132.5702947 Eh change -0.8447306E-03 Eh gradient norm : 0.0185227 Eh/α predicted -0.7114444E-03 ( -15.78%) displ. norm : 0.4719276 α lambda -0.1249706E-02 maximum displ.: 0.2326011 α in ANC's #4, #12, #15, ... * RMSD in coord.: 0.6194365 α energy gain -0.1695121E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.7321412127191614E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010109 0.010298 0.010483 0.010610 0.010672 0.011569 0.012007 0.012092 0.012484 0.012498 0.012714 Highest eigenvalues 2.137818 2.143426 2.258659 2.271395 2.290187 2.401572 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -134.2355439 -0.134236E+03 0.254E-01 0.46 0.0 T 2 -134.2359686 -0.424692E-03 0.253E-01 0.46 1.0 T 3 -134.2380772 -0.210860E-02 0.146E-01 0.46 1.0 T 4 -134.2382134 -0.136133E-03 0.665E-02 0.46 1.0 T 5 -134.2382334 -0.200667E-04 0.426E-02 0.47 1.0 T 6 -134.2382934 -0.599794E-04 0.216E-02 0.46 1.0 T 7 -134.2383107 -0.173159E-04 0.977E-03 0.46 1.2 T 8 -134.2383132 -0.246805E-05 0.523E-03 0.46 2.2 T 9 -134.2383135 -0.331413E-06 0.306E-03 0.46 3.8 T 10 -134.2383137 -0.149333E-06 0.246E-03 0.46 4.7 T 11 -134.2383137 -0.665488E-07 0.163E-03 0.46 7.1 T 12 -134.2383138 -0.275323E-07 0.138E-03 0.46 8.4 T 13 -134.2383138 -0.417775E-07 0.847E-04 0.46 13.7 T 14 -134.2383138 -0.181871E-07 0.440E-04 0.46 26.4 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.029 sec * total energy : -132.5710206 Eh change -0.7259099E-03 Eh gradient norm : 0.0211390 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.1373346 α lambda -0.7530465E-03 maximum displ.: 0.0462288 α in ANC's #9, #3, #11, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -134.2394589 -0.134239E+03 0.525E-02 0.46 0.0 T 2 -134.2394035 0.553813E-04 0.516E-02 0.46 1.0 T 3 -134.2394500 -0.465517E-04 0.444E-02 0.46 1.0 T 4 -134.2394940 -0.439409E-04 0.218E-02 0.46 1.0 T 5 -134.2395063 -0.122914E-04 0.160E-02 0.46 1.0 T 6 -134.2395087 -0.238895E-05 0.510E-03 0.46 2.3 T 7 -134.2395097 -0.107578E-05 0.328E-03 0.46 3.5 T 8 -134.2395098 -0.652843E-07 0.217E-03 0.46 5.3 T 9 -134.2395099 -0.741057E-07 0.163E-03 0.46 7.1 T 10 -134.2395099 -0.705065E-07 0.128E-03 0.46 9.1 T 11 -134.2395100 -0.300202E-07 0.826E-04 0.46 14.1 T 12 -134.2395100 -0.119272E-07 0.438E-04 0.46 26.5 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.029 sec * total energy : -132.5715178 Eh change -0.4972581E-03 Eh gradient norm : 0.0077277 Eh/α predicted -0.3836604E-03 ( -22.84%) displ. norm : 0.2551469 α lambda -0.6562107E-03 maximum displ.: 0.0964601 α in ANC's #9, #3, #11, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -134.2398720 -0.134240E+03 0.915E-02 0.46 0.0 T 2 -134.2398828 -0.108308E-04 0.618E-02 0.46 1.0 T 3 -134.2397489 0.133939E-03 0.881E-02 0.45 1.0 T 4 -134.2399190 -0.170111E-03 0.260E-02 0.46 1.0 T 5 -134.2399397 -0.207261E-04 0.171E-02 0.46 1.0 T 6 -134.2399435 -0.380375E-05 0.706E-03 0.46 1.6 T 7 -134.2399447 -0.120379E-05 0.480E-03 0.46 2.4 T 8 -134.2399451 -0.354718E-06 0.307E-03 0.46 3.8 T 9 -134.2399452 -0.989206E-07 0.220E-03 0.46 5.3 T 10 -134.2399452 -0.551419E-07 0.193E-03 0.46 6.0 T 11 -134.2399453 -0.747551E-07 0.140E-03 0.46 8.3 T 12 -134.2399454 -0.540868E-07 0.829E-04 0.46 14.0 T 13 -134.2399454 -0.923794E-08 0.452E-04 0.46 25.7 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.029 sec * total energy : -132.5718842 Eh change -0.3663683E-03 Eh gradient norm : 0.0090660 Eh/α predicted -0.3494863E-03 ( -4.61%) displ. norm : 0.2507343 α lambda -0.3865940E-03 maximum displ.: 0.1063573 α in ANC's #9, #3, #11, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -134.2397145 -0.134240E+03 0.706E-02 0.45 0.0 T 2 -134.2397251 -0.106808E-04 0.528E-02 0.45 1.0 T 3 -134.2397271 -0.191522E-05 0.543E-02 0.45 1.0 T 4 -134.2397416 -0.145366E-04 0.189E-02 0.45 1.0 T 5 -134.2397481 -0.652995E-05 0.752E-03 0.45 1.5 T 6 -134.2397489 -0.745247E-06 0.554E-03 0.45 2.1 T 7 -134.2397494 -0.561200E-06 0.387E-03 0.45 3.0 T 8 -134.2397498 -0.329861E-06 0.188E-03 0.45 6.2 T 9 -134.2397498 -0.260574E-07 0.150E-03 0.45 7.8 T 10 -134.2397498 -0.239970E-07 0.119E-03 0.45 9.8 T 11 -134.2397499 -0.415530E-07 0.722E-04 0.45 16.1 T 12 -134.2397499 -0.878967E-08 0.524E-04 0.45 22.2 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.029 sec * total energy : -132.5721719 Eh change -0.2877035E-03 Eh gradient norm : 0.0103714 Eh/α predicted -0.2054526E-03 ( -28.59%) displ. norm : 0.3839928 α lambda -0.4850585E-03 maximum displ.: 0.1609665 α in ANC's #9, #3, #8, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -134.2386471 -0.134239E+03 0.109E-01 0.45 0.0 T 2 -134.2386576 -0.105172E-04 0.859E-02 0.45 1.0 T 3 -134.2386710 -0.133788E-04 0.804E-02 0.45 1.0 T 4 -134.2387110 -0.399797E-04 0.269E-02 0.45 1.0 T 5 -134.2387228 -0.118069E-04 0.129E-02 0.45 1.0 T 6 -134.2387240 -0.116962E-05 0.709E-03 0.45 1.6 T 7 -134.2387242 -0.264902E-06 0.478E-03 0.45 2.4 T 8 -134.2387249 -0.624119E-06 0.211E-03 0.45 5.5 T 9 -134.2387250 -0.124192E-06 0.155E-03 0.45 7.5 T 10 -134.2387250 -0.408707E-07 0.949E-04 0.45 12.2 T 11 -134.2387250 -0.302632E-08 0.737E-04 0.45 15.8 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.029 sec * total energy : -132.5725162 Eh change -0.3442839E-03 Eh gradient norm : 0.0104143 Eh/α predicted -0.2782923E-03 ( -19.17%) displ. norm : 0.3503809 α lambda -0.3703509E-03 maximum displ.: 0.1402062 α in ANC's #3, #8, #9, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -134.2396174 -0.134240E+03 0.852E-02 0.45 0.0 T 2 -134.2395841 0.332618E-04 0.818E-02 0.45 1.0 T 3 -134.2396209 -0.367862E-04 0.586E-02 0.45 1.0 T 4 -134.2396312 -0.102280E-04 0.324E-02 0.45 1.0 T 5 -134.2396570 -0.257955E-04 0.105E-02 0.45 1.1 T 6 -134.2396584 -0.148985E-05 0.640E-03 0.45 1.8 T 7 -134.2396592 -0.778710E-06 0.381E-03 0.45 3.1 T 8 -134.2396598 -0.530471E-06 0.155E-03 0.45 7.5 T 9 -134.2396599 -0.105330E-06 0.890E-04 0.45 13.1 T 10 -134.2396599 -0.974853E-08 0.597E-04 0.45 19.5 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.029 sec * total energy : -132.5727631 Eh change -0.2468633E-03 Eh gradient norm : 0.0062027 Eh/α predicted -0.2079155E-03 ( -15.78%) displ. norm : 0.3060231 α lambda -0.2370881E-03 maximum displ.: 0.1329596 α in ANC's #3, #9, #8, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -134.2391330 -0.134239E+03 0.776E-02 0.44 0.0 T 2 -134.2391280 0.491598E-05 0.732E-02 0.44 1.0 T 3 -134.2391534 -0.253158E-04 0.494E-02 0.44 1.0 T 4 -134.2391628 -0.940707E-05 0.216E-02 0.44 1.0 T 5 -134.2391671 -0.434947E-05 0.832E-03 0.44 1.4 T 6 -134.2391672 -0.100090E-06 0.442E-03 0.44 2.6 T 7 -134.2391675 -0.326175E-06 0.284E-03 0.44 4.1 T 8 -134.2391676 -0.729620E-07 0.916E-04 0.44 12.7 T 9 -134.2391676 -0.339466E-08 0.683E-04 0.44 17.0 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.029 sec * total energy : -132.5729227 Eh change -0.1596109E-03 Eh gradient norm : 0.0071213 Eh/α predicted -0.1296466E-03 ( -18.77%) displ. norm : 0.2276909 α lambda -0.2147902E-03 maximum displ.: 0.1053367 α in ANC's #3, #6, #8, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -134.2434011 -0.134243E+03 0.524E-02 0.44 0.0 T 2 -134.2433958 0.534354E-05 0.618E-02 0.44 1.0 T 3 -134.2434217 -0.258607E-04 0.289E-02 0.44 1.0 T 4 -134.2434192 0.241028E-05 0.178E-02 0.44 1.0 T 5 -134.2434231 -0.384312E-05 0.102E-02 0.44 1.1 T 6 -134.2434250 -0.187811E-05 0.375E-03 0.44 3.1 T 7 -134.2434251 -0.177060E-06 0.318E-03 0.44 3.7 T 8 -134.2434255 -0.405438E-06 0.146E-03 0.44 8.0 T 9 -134.2434256 -0.510794E-07 0.956E-04 0.44 12.2 T 10 -134.2434256 -0.418564E-08 0.858E-04 0.44 13.5 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.029 sec * total energy : -132.5730301 Eh change -0.1074622E-03 Eh gradient norm : 0.0063292 Eh/α predicted -0.1129651E-03 ( 5.12%) displ. norm : 0.2691542 α lambda -0.1292043E-03 maximum displ.: 0.1279642 α in ANC's #3, #6, #8, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -134.2412080 -0.134241E+03 0.686E-02 0.44 0.0 T 2 -134.2412083 -0.347792E-06 0.657E-02 0.44 1.0 T 3 -134.2412371 -0.287614E-04 0.462E-02 0.44 1.0 T 4 -134.2412410 -0.389825E-05 0.186E-02 0.44 1.0 T 5 -134.2412482 -0.719968E-05 0.102E-02 0.44 1.1 T 6 -134.2412501 -0.184710E-05 0.533E-03 0.44 2.2 T 7 -134.2412509 -0.816017E-06 0.353E-03 0.44 3.3 T 8 -134.2412514 -0.554810E-06 0.160E-03 0.44 7.3 T 9 -134.2412515 -0.120714E-06 0.930E-04 0.44 12.5 T 10 -134.2412516 -0.160923E-07 0.695E-04 0.44 16.7 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.029 sec * total energy : -132.5730958 Eh change -0.6567417E-04 Eh gradient norm : 0.0056884 Eh/α predicted -0.6929220E-04 ( 5.51%) displ. norm : 0.0794817 α lambda -0.6372511E-04 maximum displ.: 0.0422154 α in ANC's #3, #6, #1, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -134.2417008 -0.134242E+03 0.158E-02 0.44 0.0 T 2 -134.2416986 0.220775E-05 0.125E-02 0.44 1.0 T 3 -134.2416949 0.376086E-05 0.120E-02 0.44 1.0 T 4 -134.2416999 -0.503788E-05 0.830E-03 0.44 1.4 T 5 -134.2417035 -0.355837E-05 0.522E-03 0.44 2.2 T 6 -134.2417039 -0.480116E-06 0.154E-03 0.44 7.6 T 7 -134.2417040 -0.609193E-07 0.104E-03 0.44 11.2 T 8 -134.2417040 -0.143399E-07 0.836E-04 0.44 13.9 T 9 -134.2417040 0.142990E-09 0.681E-04 0.44 17.1 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.029 sec * total energy : -132.5731439 Eh change -0.4811862E-04 Eh gradient norm : 0.0033931 Eh/α predicted -0.3206427E-04 ( -33.36%) displ. norm : 0.1758049 α lambda -0.8958522E-04 maximum displ.: 0.0937184 α in ANC's #3, #6, #1, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -134.2419329 -0.134242E+03 0.339E-02 0.44 0.0 T 2 -134.2419380 -0.505369E-05 0.278E-02 0.44 1.0 T 3 -134.2419454 -0.744707E-05 0.234E-02 0.44 1.0 T 4 -134.2419440 0.142958E-05 0.123E-02 0.44 1.0 T 5 -134.2419467 -0.271260E-05 0.485E-03 0.44 2.4 T 6 -134.2419472 -0.506458E-06 0.204E-03 0.44 5.7 T 7 -134.2419473 -0.696777E-07 0.146E-03 0.44 8.0 T 8 -134.2419475 -0.151170E-06 0.105E-03 0.44 11.1 T 9 -134.2419475 -0.482578E-07 0.578E-04 0.44 20.1 T 10 -134.2419475 -0.241113E-08 0.433E-04 0.44 26.8 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.029 sec * total energy : -132.5732002 Eh change -0.5622486E-04 Eh gradient norm : 0.0024098 Eh/α predicted -0.4617873E-04 ( -17.87%) displ. norm : 0.1586934 α lambda -0.4117656E-04 maximum displ.: 0.0907008 α in ANC's #3, #6, #1, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -134.2411153 -0.134241E+03 0.303E-02 0.44 0.0 T 2 -134.2411174 -0.214051E-05 0.271E-02 0.44 1.0 T 3 -134.2411253 -0.782914E-05 0.206E-02 0.44 1.0 T 4 -134.2411251 0.138035E-06 0.110E-02 0.44 1.1 T 5 -134.2411276 -0.248168E-05 0.514E-03 0.44 2.3 T 6 -134.2411283 -0.743140E-06 0.218E-03 0.44 5.3 T 7 -134.2411285 -0.130325E-06 0.163E-03 0.44 7.1 T 8 -134.2411287 -0.217303E-06 0.916E-04 0.44 12.7 T 9 -134.2411287 -0.298855E-07 0.432E-04 0.44 26.9 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.029 sec * total energy : -132.5732287 Eh change -0.2853901E-04 Eh gradient norm : 0.0025233 Eh/α predicted -0.2111169E-04 ( -26.03%) displ. norm : 0.1288682 α lambda -0.3475704E-04 maximum displ.: 0.0724332 α in ANC's #3, #6, #1, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -134.2407766 -0.134241E+03 0.261E-02 0.44 0.0 T 2 -134.2407758 0.860044E-06 0.232E-02 0.43 1.0 T 3 -134.2407789 -0.316683E-05 0.195E-02 0.44 1.0 T 4 -134.2407820 -0.310305E-05 0.975E-03 0.43 1.2 T 5 -134.2407849 -0.289857E-05 0.566E-03 0.44 2.1 T 6 -134.2407859 -0.940021E-06 0.165E-03 0.44 7.0 T 7 -134.2407859 -0.597344E-07 0.123E-03 0.44 9.5 T 8 -134.2407860 -0.628640E-07 0.840E-04 0.44 13.8 T 9 -134.2407860 -0.123056E-07 0.526E-04 0.44 22.1 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.029 sec * total energy : -132.5732546 Eh change -0.2588443E-04 Eh gradient norm : 0.0021974 Eh/α predicted -0.1766886E-04 ( -31.74%) displ. norm : 0.1369117 α lambda -0.3236617E-04 maximum displ.: 0.0767717 α in ANC's #3, #6, #1, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -134.2407311 -0.134241E+03 0.326E-02 0.43 0.0 T 2 -134.2407344 -0.333498E-05 0.222E-02 0.43 1.0 T 3 -134.2407298 0.460519E-05 0.260E-02 0.44 1.0 T 4 -134.2407409 -0.110898E-04 0.122E-02 0.43 1.0 T 5 -134.2407459 -0.497742E-05 0.474E-03 0.44 2.5 T 6 -134.2407464 -0.509172E-06 0.278E-03 0.43 4.2 T 7 -134.2407466 -0.248555E-06 0.161E-03 0.43 7.2 T 8 -134.2407467 -0.773333E-07 0.122E-03 0.43 9.5 T 9 -134.2407467 -0.217542E-07 0.767E-04 0.43 15.2 T 10 -134.2407467 -0.985608E-08 0.589E-04 0.43 19.7 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.029 sec * total energy : -132.5732774 Eh change -0.2278308E-04 Eh gradient norm : 0.0015827 Eh/α predicted -0.1648891E-04 ( -27.63%) displ. norm : 0.1818802 α lambda -0.2306488E-04 maximum displ.: 0.0949133 α in ANC's #3, #6, #1, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -134.2407100 -0.134241E+03 0.441E-02 0.43 0.0 T 2 -134.2407182 -0.826536E-05 0.257E-02 0.44 1.0 T 3 -134.2407161 0.217921E-05 0.342E-02 0.43 1.0 T 4 -134.2407220 -0.593409E-05 0.103E-02 0.43 1.1 T 5 -134.2407244 -0.241211E-05 0.381E-03 0.44 3.0 T 6 -134.2407246 -0.154978E-06 0.296E-03 0.43 3.9 T 7 -134.2407247 -0.798597E-07 0.172E-03 0.44 6.8 T 8 -134.2407248 -0.141162E-06 0.954E-04 0.44 12.2 T 9 -134.2407248 -0.329480E-07 0.606E-04 0.44 19.2 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.029 sec * total energy : -132.5732962 Eh change -0.1883214E-04 Eh gradient norm : 0.0023082 Eh/α predicted -0.1170554E-04 ( -37.84%) displ. norm : 0.0733431 α lambda -0.1716103E-04 maximum displ.: 0.0334512 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -134.2409275 -0.134241E+03 0.209E-02 0.44 0.0 T 2 -134.2409269 0.650354E-06 0.121E-02 0.44 1.0 T 3 -134.2409029 0.239396E-04 0.182E-02 0.43 1.0 T 4 -134.2409268 -0.239015E-04 0.798E-03 0.44 1.5 T 5 -134.2409308 -0.393891E-05 0.264E-03 0.44 4.4 T 6 -134.2409308 -0.862630E-08 0.147E-03 0.44 7.9 T 7 -134.2409308 -0.696410E-07 0.849E-04 0.44 13.7 T 8 -134.2409309 -0.178364E-07 0.528E-04 0.44 22.0 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.029 sec * total energy : -132.5733096 Eh change -0.1338707E-04 Eh gradient norm : 0.0025676 Eh/α predicted -0.8631580E-05 ( -35.52%) displ. norm : 0.1399601 α lambda -0.3235391E-04 maximum displ.: 0.0589943 α in ANC's #3, #5, #1, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -134.2411220 -0.134241E+03 0.395E-02 0.44 0.0 T 2 -134.2411087 0.132714E-04 0.275E-02 0.44 1.0 T 3 -134.2410371 0.716378E-04 0.382E-02 0.43 1.0 T 4 -134.2411234 -0.862760E-04 0.170E-02 0.44 1.0 T 5 -134.2411333 -0.991184E-05 0.424E-03 0.44 2.7 T 6 -134.2411334 -0.568255E-07 0.223E-03 0.44 5.2 T 7 -134.2411335 -0.964646E-07 0.136E-03 0.44 8.6 T 8 -134.2411335 -0.402128E-07 0.800E-04 0.44 14.5 T 9 -134.2411335 -0.246260E-07 0.566E-04 0.44 20.5 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.029 sec * total energy : -132.5733333 Eh change -0.2374100E-04 Eh gradient norm : 0.0025468 Eh/α predicted -0.1649830E-04 ( -30.51%) displ. norm : 0.1603917 α lambda -0.2685983E-04 maximum displ.: 0.0667482 α in ANC's #5, #3, #1, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -134.2411304 -0.134241E+03 0.427E-02 0.44 0.0 T 2 -134.2411183 0.121914E-04 0.317E-02 0.44 1.0 T 3 -134.2410739 0.443163E-04 0.391E-02 0.44 1.0 T 4 -134.2411313 -0.573231E-04 0.184E-02 0.44 1.0 T 5 -134.2411435 -0.122064E-04 0.581E-03 0.44 2.0 T 6 -134.2411438 -0.350239E-06 0.224E-03 0.44 5.2 T 7 -134.2411439 -0.770660E-07 0.156E-03 0.44 7.5 T 8 -134.2411440 -0.659349E-07 0.107E-03 0.44 10.9 T 9 -134.2411440 -0.357549E-07 0.631E-04 0.44 18.4 T 10 -134.2411440 -0.622717E-08 0.517E-04 0.44 22.5 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.029 sec * total energy : -132.5733517 Eh change -0.1840091E-04 Eh gradient norm : 0.0018835 Eh/α predicted -0.1377974E-04 ( -25.11%) displ. norm : 0.1851671 α lambda -0.1859151E-04 maximum displ.: 0.0743911 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -134.2406164 -0.134241E+03 0.536E-02 0.44 0.0 T 2 -134.2406128 0.361257E-05 0.362E-02 0.44 1.0 T 3 -134.2405464 0.663908E-04 0.503E-02 0.44 1.0 T 4 -134.2406208 -0.744575E-04 0.182E-02 0.44 1.0 T 5 -134.2406327 -0.118433E-04 0.729E-03 0.44 1.6 T 6 -134.2406340 -0.129351E-05 0.274E-03 0.44 4.2 T 7 -134.2406341 -0.147485E-06 0.190E-03 0.44 6.1 T 8 -134.2406343 -0.138338E-06 0.116E-03 0.44 10.0 T 9 -134.2406343 -0.405753E-07 0.660E-04 0.44 17.6 T 10 -134.2406343 -0.529266E-08 0.551E-04 0.44 21.1 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.029 sec * total energy : -132.5733670 Eh change -0.1523220E-04 Eh gradient norm : 0.0028332 Eh/α predicted -0.9441590E-05 ( -38.02%) displ. norm : 0.0577266 α lambda -0.1988148E-04 maximum displ.: 0.0329009 α in ANC's #4, #7, #5, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -134.2416790 -0.134242E+03 0.152E-02 0.44 0.0 T 2 -134.2416781 0.923668E-06 0.166E-02 0.44 1.0 T 3 -134.2416824 -0.434595E-05 0.923E-03 0.44 1.3 T 4 -134.2416824 0.220647E-07 0.435E-03 0.44 2.7 T 5 -134.2416828 -0.412821E-06 0.322E-03 0.44 3.6 T 6 -134.2416830 -0.192890E-06 0.121E-03 0.44 9.6 T 7 -134.2416830 -0.356505E-07 0.733E-04 0.44 15.9 T 8 -134.2416831 -0.174433E-07 0.486E-04 0.44 23.9 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.029 sec * total energy : -132.5733768 Eh change -0.9800217E-05 Eh gradient norm : 0.0026661 Eh/α predicted -0.9978058E-05 ( 1.81%) displ. norm : 0.0495313 α lambda -0.1400127E-04 maximum displ.: 0.0196089 α in ANC's #7, #3, #8, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -134.2413811 -0.134241E+03 0.169E-02 0.44 0.0 T 2 -134.2413779 0.316780E-05 0.140E-02 0.44 1.0 T 3 -134.2413757 0.226312E-05 0.151E-02 0.44 1.0 T 4 -134.2413838 -0.815607E-05 0.571E-03 0.44 2.0 T 5 -134.2413853 -0.142534E-05 0.278E-03 0.44 4.2 T 6 -134.2413853 -0.368750E-07 0.120E-03 0.44 9.7 T 7 -134.2413853 -0.215564E-07 0.543E-04 0.44 21.4 T 8 -134.2413853 -0.279911E-08 0.384E-04 0.44 30.2 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.029 sec * total energy : -132.5733870 Eh change -0.1021805E-04 Eh gradient norm : 0.0014062 Eh/α predicted -0.7020371E-05 ( -31.29%) displ. norm : 0.1050590 α lambda -0.1363741E-04 maximum displ.: 0.0422890 α in ANC's #7, #3, #4, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -134.2407498 -0.134241E+03 0.363E-02 0.44 0.0 T 2 -134.2407471 0.270280E-05 0.264E-02 0.44 1.0 T 3 -134.2407336 0.135319E-04 0.315E-02 0.44 1.0 T 4 -134.2407619 -0.283378E-04 0.128E-02 0.44 1.0 T 5 -134.2407692 -0.722273E-05 0.482E-03 0.44 2.4 T 6 -134.2407695 -0.311589E-06 0.266E-03 0.44 4.4 T 7 -134.2407696 -0.901576E-07 0.125E-03 0.44 9.3 T 8 -134.2407696 -0.392836E-07 0.757E-04 0.44 15.4 T 9 -134.2407696 -0.612661E-08 0.472E-04 0.44 24.7 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.029 sec * total energy : -132.5733978 Eh change -0.1086479E-04 Eh gradient norm : 0.0026159 Eh/α predicted -0.6854661E-05 ( -36.91%) displ. norm : 0.0535455 α lambda -0.1038656E-04 maximum displ.: 0.0315435 α in ANC's #7, #4, #1, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -134.2406996 -0.134241E+03 0.184E-02 0.44 0.0 T 2 -134.2407013 -0.171803E-05 0.125E-02 0.44 1.0 T 3 -134.2407027 -0.137308E-05 0.136E-02 0.44 1.0 T 4 -134.2407033 -0.594859E-06 0.592E-03 0.44 2.0 T 5 -134.2407041 -0.836085E-06 0.253E-03 0.44 4.6 T 6 -134.2407043 -0.204555E-06 0.119E-03 0.44 9.8 T 7 -134.2407043 -0.371656E-07 0.825E-04 0.44 14.1 T 8 -134.2407044 -0.313138E-07 0.354E-04 0.44 32.8 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.029 sec * total energy : -132.5734068 Eh change -0.8958675E-05 Eh gradient norm : 0.0028767 Eh/α predicted -0.5212226E-05 ( -41.82%) displ. norm : 0.2164472 α lambda -0.3832109E-04 maximum displ.: 0.1250963 α in ANC's #7, #4, #1, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -134.2400364 -0.134240E+03 0.737E-02 0.44 0.0 T 2 -134.2400636 -0.272367E-04 0.480E-02 0.44 1.0 T 3 -134.2400817 -0.180625E-04 0.534E-02 0.44 1.0 T 4 -134.2400920 -0.102972E-04 0.206E-02 0.44 1.0 T 5 -134.2401024 -0.104705E-04 0.744E-03 0.44 1.6 T 6 -134.2401036 -0.120303E-05 0.417E-03 0.44 2.8 T 7 -134.2401036 0.274121E-07 0.322E-03 0.44 3.6 T 8 -134.2401042 -0.561229E-06 0.169E-03 0.44 6.9 T 9 -134.2401043 -0.173507E-06 0.663E-04 0.44 17.5 T 10 -134.2401044 -0.406530E-08 0.462E-04 0.44 25.2 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.029 sec * total energy : -132.5734339 Eh change -0.2709598E-04 Eh gradient norm : 0.0027435 Eh/α predicted -0.2005961E-04 ( -25.97%) displ. norm : 0.1875651 α lambda -0.2314481E-04 maximum displ.: 0.1156315 α in ANC's #7, #4, #1, ... * RMSD in coord.: 0.3530804 α energy gain -0.3139215E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.7222050471339541E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010027 0.010323 0.010445 0.010642 0.010650 0.011499 0.011984 0.012100 0.012474 0.012591 0.012684 Highest eigenvalues 2.138718 2.146962 2.233946 2.277672 2.289663 2.400629 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -134.2395801 -0.134240E+03 0.626E-02 0.44 0.0 T 2 -134.2395978 -0.177128E-04 0.393E-02 0.44 1.0 T 3 -134.2396039 -0.611107E-05 0.438E-02 0.44 1.0 T 4 -134.2396184 -0.144873E-04 0.179E-02 0.44 1.0 T 5 -134.2396261 -0.764929E-05 0.803E-03 0.44 1.4 T 6 -134.2396286 -0.258694E-05 0.435E-03 0.44 2.7 T 7 -134.2396293 -0.683805E-06 0.306E-03 0.44 3.8 T 8 -134.2396297 -0.399176E-06 0.114E-03 0.44 10.2 T 9 -134.2396298 -0.329965E-07 0.610E-04 0.44 19.0 T 10 -134.2396298 -0.287937E-08 0.461E-04 0.44 25.2 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.029 sec * total energy : -132.5734494 Eh change -0.1550631E-04 Eh gradient norm : 0.0023980 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0173639 α lambda -0.5117913E-05 maximum displ.: 0.0062314 α in ANC's #22, #7, #30, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -134.2399837 -0.134240E+03 0.644E-03 0.44 0.0 T 2 -134.2399836 0.580832E-07 0.633E-03 0.44 1.8 T 3 -134.2399839 -0.282512E-06 0.402E-03 0.44 2.9 T 4 -134.2399838 0.115382E-06 0.202E-03 0.44 5.8 T 5 -134.2399839 -0.119448E-06 0.143E-03 0.44 8.1 T 6 -134.2399840 -0.112835E-06 0.603E-04 0.44 19.3 T 7 -134.2399840 -0.929072E-08 0.408E-04 0.44 28.5 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.029 sec * total energy : -132.5734567 Eh change -0.7317891E-05 Eh gradient norm : 0.0011027 Eh/α predicted -0.5224477E-05 ( -28.61%) displ. norm : 0.0481484 α lambda -0.1024767E-04 maximum displ.: 0.0192692 α in ANC's #7, #22, #16, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -134.2403117 -0.134240E+03 0.144E-02 0.44 0.0 T 2 -134.2403106 0.110565E-05 0.174E-02 0.44 1.0 T 3 -134.2403126 -0.195810E-05 0.857E-03 0.44 1.4 T 4 -134.2403118 0.766437E-06 0.579E-03 0.44 2.0 T 5 -134.2403128 -0.969571E-06 0.265E-03 0.44 4.4 T 6 -134.2403130 -0.214551E-06 0.118E-03 0.44 9.9 T 7 -134.2403130 -0.526960E-07 0.684E-04 0.44 17.0 T 8 -134.2403130 -0.780116E-08 0.489E-04 0.44 23.8 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.029 sec * total energy : -132.5734625 Eh change -0.5776310E-05 Eh gradient norm : 0.0020252 Eh/α predicted -0.5129789E-05 ( -11.19%) displ. norm : 0.0152034 α lambda -0.4861792E-05 maximum displ.: 0.0073191 α in ANC's #7, #16, #22, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -134.2400710 -0.134240E+03 0.571E-03 0.44 0.0 T 2 -134.2400707 0.280778E-06 0.432E-03 0.44 2.7 T 3 -134.2400700 0.634414E-06 0.508E-03 0.44 2.3 T 4 -134.2400710 -0.960798E-06 0.255E-03 0.44 4.5 T 5 -134.2400713 -0.253478E-06 0.651E-04 0.44 17.9 T 6 -134.2400713 -0.130694E-08 0.374E-04 0.44 31.1 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.029 sec * total energy : -132.5734658 Eh change -0.3355055E-05 Eh gradient norm : 0.0013157 Eh/α predicted -0.2436536E-05 ( -27.38%) displ. norm : 0.0422002 α lambda -0.5925777E-05 maximum displ.: 0.0215362 α in ANC's #7, #22, #16, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -134.2395037 -0.134240E+03 0.121E-02 0.44 0.0 T 2 -134.2394981 0.560203E-05 0.136E-02 0.44 1.0 T 3 -134.2395034 -0.535519E-05 0.849E-03 0.44 1.4 T 4 -134.2395054 -0.198642E-05 0.593E-03 0.44 2.0 T 5 -134.2395065 -0.110307E-05 0.219E-03 0.44 5.3 T 6 -134.2395065 -0.411929E-07 0.113E-03 0.44 10.3 T 7 -134.2395066 -0.158848E-07 0.673E-04 0.44 17.3 T 8 -134.2395066 -0.359540E-08 0.295E-04 0.44 39.5 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.029 sec * total energy : -132.5734701 Eh change -0.4256137E-05 Eh gradient norm : 0.0013472 Eh/α predicted -0.2965517E-05 ( -30.32%) displ. norm : 0.0300455 α lambda -0.2930028E-05 maximum displ.: 0.0171992 α in ANC's #7, #16, #22, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -134.2396215 -0.134240E+03 0.840E-03 0.44 0.0 T 2 -134.2396209 0.566676E-06 0.735E-03 0.44 1.6 T 3 -134.2396213 -0.343428E-06 0.640E-03 0.44 1.8 T 4 -134.2396219 -0.622385E-06 0.376E-03 0.44 3.1 T 5 -134.2396225 -0.592972E-06 0.192E-03 0.44 6.0 T 6 -134.2396226 -0.562769E-07 0.573E-04 0.44 20.3 T 7 -134.2396226 -0.266976E-08 0.439E-04 0.44 26.5 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.029 sec * total energy : -132.5734731 Eh change -0.2953009E-05 Eh gradient norm : 0.0008459 Eh/α predicted -0.1469643E-05 ( -50.23%) displ. norm : 0.0501325 α lambda -0.3562992E-05 maximum displ.: 0.0302247 α in ANC's #7, #9, #22, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 72 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0577715 Eh -36.2522 kcal/mol total RMSD : 1.0433190 a0 0.5521 Å total power (kW/mol): -2.1066540 (step) -12.4791 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 12.155 sec optimizer setup ... 0 min, 0.001 sec ( 0.009%) model hessian ... 0 min, 0.528 sec ( 4.341%) ANC generation ... 0 min, 0.021 sec ( 0.171%) coordinate transformation ... 0 min, 0.003 sec ( 0.029%) single point calculation ... 0 min, 11.504 sec ( 94.649%) optimization log ... 0 min, 0.029 sec ( 0.236%) hessian update ... 0 min, 0.003 sec ( 0.027%) rational function ... 0 min, 0.030 sec ( 0.250%) ================ final structure: ================ 74 xtb: 6.5.1 (b24c23e) N -3.27822654897238 -4.32621330850234 1.81914931672428 C -3.78658635182210 -5.22691652632873 0.80066194466904 C -3.77026358781692 -6.64026629760782 1.40598450025455 N -2.88902527805877 -6.55358678156149 2.57678902704900 C -2.96386518490759 -7.74275678594339 3.43664478035530 C -4.22985766442720 -7.63093672089090 4.27773916285828 N -4.67978706511071 -6.25320950742218 4.19758866353088 Mo -3.59803675405164 -4.73080634166481 3.67788206900245 N -1.75006555176224 -5.14320541675627 4.20340035457279 C -0.75022500974802 -5.66920601326221 3.29127960304768 C -1.48837779544068 -6.37534124520207 2.14885862075584 H -0.09893432568590 -6.36969417843003 3.82250335454766 H -0.13317212941446 -4.84333763405671 2.91577618813356 H -1.04236835435321 -7.35324126473792 1.94258279981691 H -1.43236569028843 -5.78644173535086 1.23256991426418 H -5.01902792180417 -8.28546409438049 3.89233298289355 H -4.03102452434156 -7.90124393814863 5.32179756901787 H -2.97183028959186 -8.65054526447278 2.82503077558269 H -2.08438675893611 -7.76563600794061 4.08432206197528 H -3.18609802616659 -5.18540664545052 -0.10940648032160 H -4.80944065702240 -4.92062113499416 0.54330949540824 H -3.38339842732775 -7.37093866957673 0.68776705092767 H -4.77316576033830 -6.94787980977108 1.71712508985791 C -2.55139023855623 -3.24780954890141 1.43715907930221 C -2.09959140440934 -2.91245016019430 0.14773205640452 C -1.42319677192621 -1.73513782007086 -0.05482425061001 C -1.23253594513896 -0.82439529955935 0.99129762429617 C -1.65371127494531 -1.12848147480751 2.25940628028131 C -2.24878424670854 -2.37787181533623 2.52079947412208 N -2.78225531305653 -2.76536641965083 3.71275403238228 C -2.46469282782917 -2.10487107593351 4.82744057526211 C -1.22558574683702 -1.52403313243558 5.20460859322674 O -1.01295636529014 -0.76888693367044 6.12098792790343 Cl 0.20520935648233 -2.16453150612670 4.32749525491128 C -5.94530060644059 -6.03793465896633 4.63418636239433 C -6.77445471510929 -6.94194762176867 5.31903442797830 C -8.04958633774850 -6.56436538603698 5.66148733545484 C -8.52245856174087 -5.29607409173453 5.32656497082385 C -7.72669450373592 -4.39576430817884 4.65298270428299 C -6.41724922060360 -4.74980938608877 4.29632470013154 N -5.46482657214502 -3.99918099509382 3.62196197091731 C -5.99700622393486 -2.76643363055674 3.18409312024945 C -5.17045606224429 -1.85114317723797 2.38469431576781 O -4.71734685932335 -2.05138605677536 1.30095555554836 Cl -5.08319974693715 -0.21042225694325 3.09027044517739 C -1.33920935580841 -4.86169079354072 5.45552850054362 C -0.02241712594115 -4.92127028247848 5.95737110356905 C 0.22732821481638 -4.57265646087574 7.25862523029466 C -0.80229649445781 -4.11231506035988 8.09349056635608 C -2.09155994632407 -4.05425814124790 7.63839821175980 C -2.39334939189288 -4.47281214601976 6.32686727691756 N -3.62608392796274 -4.44358326313581 5.75013761685281 C -4.71513045125108 -4.33179618363469 6.53278802522749 C -4.88175999053014 -5.02006648457063 7.76078642109175 O -4.23588604661637 -5.88626716431596 8.28640340640095 Cl -6.44890692203920 -4.53216146732015 8.53384994615981 H -2.29496480369375 -3.55123699600848 -0.69690879803041 H -1.07524571580346 -1.48275998639220 -1.04438264751079 H -0.77493500700635 0.13252732585617 0.79366760077387 H -1.56832264607833 -0.40122900397009 3.05328400913408 H -3.22545654314863 -2.03378751188395 5.59911637851771 H -6.41305174814357 -7.91676480654603 5.59909259449669 H -8.68860450232777 -7.24894514014147 6.19630626084844 H -9.52584286966377 -5.00942702264093 5.60026468775045 H -8.14100370704891 -3.42722421387219 4.42514178669819 H -6.57129122077316 -2.22846020385292 3.94259734085159 H 0.79778007875120 -5.20346769763688 5.31931208261214 H 1.23617961804063 -4.61383016680587 7.63953198067043 H -0.57068880521161 -3.78084191644965 9.09363046244600 H -2.87362872555352 -3.65411646422873 8.26437093002051 H -5.55989142947104 -3.76661534724493 6.17181183609270 N -7.02906154433712 -4.33264970639041 1.50247324441568 N -7.12824319552375 -3.28701422787435 1.97717016701065 H -7.81770094942750 -2.53765538788999 1.80159537689147 Bond Distances (Angstroems) --------------------------- N1-C2=1.4516 N1-Mo8=1.9290 N1-C24=1.3554 C2-N1=1.4516 C2-C3=1.5376 C2-H20=1.0911 C2-H21=1.0983 C3-C2=1.5376 C3-N4=1.4680 C3-H22=1.0952 C3-H23=1.0942 N4-C3=1.4680 N4-C5=1.4694 N4-Mo8=2.2445 N4-C11=1.4754 C5-N4=1.4694 C5-C6=1.5240 C5-H18=1.0946 C5-H19=1.0925 C6-C5=1.5240 C6-N7=1.4515 C6-H16=1.0953 C6-H17=1.0967 N7-C6=1.4515 N7-Mo8=1.9386 N7-C35=1.3559 Mo8-N1=1.9290 Mo8-N4=2.2445 Mo8-N7=1.9386 Mo8-N9=1.9650 Mo8-N30=2.1283 Mo8-C35=2.8518 Mo8-N41=2.0058 Mo8-N52=2.0923 N9-Mo8=1.9650 N9-C10=1.4520 N9-C46=1.3475 C10-N9=1.4520 C10-C11=1.5325 C10-H12=1.0941 C10-H13=1.0972 C11-N4=1.4754 C11-C10=1.5325 C11-H14=1.0944 C11-H15=1.0907 H12-C10=1.0941 H13-C10=1.0972 H14-C11=1.0944 H15-C11=1.0907 H16-C6=1.0953 H17-C6=1.0967 H18-C5=1.0946 H19-C5=1.0925 H20-C2=1.0911 H21-C2=1.0983 H22-C3=1.0952 H23-C3=1.0942 C24-N1=1.3554 C24-C25=1.4068 C24-C29=1.4222 C25-C24=1.4068 C25-C26=1.3728 C25-H57=1.0769 C26-C25=1.3728 C26-C27=1.4001 C26-H58=1.0789 C27-C26=1.4001 C27-C28=1.3704 C27-H59=1.0790 C28-C27=1.3704 C28-C29=1.4083 C28-H60=1.0800 C29-C24=1.4222 C29-C28=1.4083 C29-N30=1.3622 N30-Mo8=2.1283 N30-C29=1.3622 N30-C31=1.3340 C31-N30=1.3340 C31-C32=1.4195 C31-H61=1.0860 C32-C31=1.4195 C32-O33=1.2063 C32-Cl34=1.7963 O33-C32=1.2063 Cl34-C32=1.7963 C35-N7=1.3559 C35-Mo8=2.8518 C35-C36=1.4049 C35-C40=1.4129 C36-C35=1.4049 C36-C37=1.3732 C36-H62=1.0767 C37-C36=1.3732 C37-C38=1.3944 C37-H63=1.0784 C38-C37=1.3944 C38-C39=1.3775 C38-H64=1.0788 C39-C38=1.3775 C39-C40=1.4026 C39-H65=1.0778 C40-C35=1.4129 C40-C39=1.4026 C40-N41=1.3876 N41-Mo8=2.0058 N41-C40=1.3876 N41-C42=1.4123 C42-N41=1.4123 C42-C43=1.4697 C42-H66=1.0930 C42-N73=1.7342 C43-C42=1.4697 C43-O44=1.1916 C43-Cl45=1.7881 O44-C43=1.1916 Cl45-C43=1.7881 C46-N9=1.3475 C46-C47=1.4104 C46-C51=1.4219 C47-C46=1.4104 C47-C48=1.3701 C47-H67=1.0768 C48-C47=1.3701 C48-C49=1.4032 C48-H68=1.0792 C49-C48=1.4032 C49-C50=1.3685 C49-H69=1.0788 C50-C49=1.3685 C50-C51=1.4094 C50-H70=1.0787 C51-C46=1.4219 C51-C50=1.4094 C51-N52=1.3613 N52-Mo8=2.0923 N52-C51=1.3613 N52-C53=1.3458 C53-N52=1.3458 C53-C54=1.4176 C53-H71=1.0786 C54-C53=1.4176 C54-O55=1.2016 C54-Cl56=1.8143 O55-C54=1.2016 Cl56-C54=1.8143 H57-C25=1.0769 H58-C26=1.0789 H59-C27=1.0790 H60-C28=1.0800 H61-C31=1.0860 H62-C36=1.0767 H63-C37=1.0784 H64-C38=1.0788 H65-C39=1.0778 H66-C42=1.0930 H67-C47=1.0768 H68-C48=1.0792 H69-C49=1.0788 H70-C50=1.0787 H71-C53=1.0786 N72-N73=1.1526 N73-C42=1.7342 N73-N72=1.1526 N73-H74=1.0333 H74-N73=1.0333 C H Rav=1.0864 sigma=0.0080 Rmin=1.0767 Rmax=1.0983 27 C C Rav=1.4179 sigma=0.0483 Rmin=1.3685 Rmax=1.5376 24 N H Rav=1.0333 sigma=0.0000 Rmin=1.0333 Rmax=1.0333 1 N C Rav=1.4227 sigma=0.0948 Rmin=1.3340 Rmax=1.7342 16 N N Rav=1.1526 sigma=0.0000 Rmin=1.1526 Rmax=1.1526 1 O C Rav=1.1998 sigma=0.0061 Rmin=1.1916 Rmax=1.2063 3 Cl C Rav=1.7996 sigma=0.0109 Rmin=1.7881 Rmax=1.8143 3 Mo C Rav=2.8518 sigma=0.0000 Rmin=2.8518 Rmax=2.8518 1 Mo N Rav=2.0433 sigma=0.1080 Rmin=1.9290 Rmax=2.2445 7 selected bond angles (degree) -------------------- Mo8-N1-C2=119.20 C24-N1-C2=118.93 C24-N1-Mo8=121.83 C3-C2-N1=106.88 H20-C2-N1=111.65 H20-C2-C3=110.95 H21-C2-N1=108.51 H21-C2-C3=111.01 H21-C2-H20=107.85 N4-C3-C2=105.43 H22-C3-C2=111.03 H22-C3-N4=110.51 H23-C3-C2=111.14 H23-C3-N4=109.88 H23-C3-H22=108.83 C5-N4-C3=112.85 Mo8-N4-C3=104.45 Mo8-N4-C5=110.74 C11-N4-C3=110.23 C11-N4-C5=108.41 C11-N4-Mo8=110.13 C6-C5-N4=107.81 H18-C5-N4=110.16 H18-C5-C6=111.29 H19-C5-N4=108.84 H19-C5-C6=110.06 H19-C5-H18=108.65 N7-C6-C5=107.26 H16-C6-C5=111.13 H16-C6-N7=108.93 H17-C6-C5=110.90 H17-C6-N7=110.04 H17-C6-H16=108.56 Mo8-N7-C6=125.96 C35-N7-C6=114.97 C35-N7-Mo8=118.85 N4-Mo8-N1= 69.22 N7-Mo8-N1=121.04 N7-Mo8-N4= 70.73 N9-Mo8-N1= 98.38 N9-Mo8-N4= 70.35 N9-Mo8-N7=106.75 N30-Mo8-N1= 76.03 N30-Mo8-N4=129.56 N30-Mo8-N7=159.18 N30-Mo8-N9= 80.15 C35-Mo8-N1=123.76 C35-Mo8-N4= 93.00 C35-Mo8-N7= 24.61 C35-Mo8-N9=126.03 C35-Mo8-N30=137.16 N41-Mo8-N1= 92.92 N41-Mo8-N4=125.21 N41-Mo8-N7= 76.97 N41-Mo8-N9=163.59 N41-Mo8-N30= 91.17 N41-Mo8-C35= 53.88 N52-Mo8-N1=158.10 N52-Mo8-N4=126.99 N52-Mo8-N7= 80.49 N52-Mo8-N9= 77.09 N52-Mo8-N30= 82.08 N52-Mo8-C35= 73.73 N52-Mo8-N41= 88.00 C10-N9-Mo8=123.75 C46-N9-Mo8=119.43 C46-N9-C10=116.71 C11-C10-N9=107.67 H12-C10-N9=109.68 H12-C10-C11=110.71 H13-C10-N9=109.24 H13-C10-C11=111.26 H13-C10-H12=108.26 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=328.49 C3-C2-N1-C24=146.22 H20-C2-N1-Mo8=206.99 H20-C2-N1-C24= 24.73 H21-C2-N1-Mo8= 88.27 H21-C2-N1-C24=266.00 N4-C3-C2-N1=343.36 N4-C3-C2-H20=105.30 N4-C3-C2-H21=225.20 H22-C3-C2-N1=223.66 H22-C3-C2-H20=345.59 H22-C3-C2-H21=105.49 H23-C3-C2-N1=102.37 H23-C3-C2-H20=224.30 H23-C3-C2-H21=344.21 C5-N4-C3-C2=168.48 C5-N4-C3-H22=288.53 C5-N4-C3-H23= 48.64 Mo8-N4-C3-C2= 48.12 Mo8-N4-C3-H22=168.17 Mo8-N4-C3-H23=288.28 C11-N4-C3-C2=289.85 C11-N4-C3-H22= 49.90 C11-N4-C3-H23=170.01 C6-C5-N4-C3=281.37 C6-C5-N4-Mo8= 38.06 C6-C5-N4-C11=158.98 H18-C5-N4-C3= 42.99 H18-C5-N4-Mo8=159.68 H18-C5-N4-C11=280.60 H19-C5-N4-C3=162.01 H19-C5-N4-Mo8=278.70 H19-C5-N4-C11= 39.62 N7-C6-C5-N4=344.33 N7-C6-C5-H18=223.42 N7-C6-C5-H19=102.91 H16-C6-C5-N4=103.29 H16-C6-C5-H18=342.38 H16-C6-C5-H19=221.87 H17-C6-C5-N4=224.14 H17-C6-C5-H18=103.24 H17-C6-C5-H19=342.72 Mo8-N7-C6-C5=340.37 Mo8-N7-C6-H16=220.00 Mo8-N7-C6-H17=101.10 C35-N7-C6-C5=165.85 C35-N7-C6-H16= 45.48 C35-N7-C6-H17=286.57 N4-Mo8-N1-C2= 46.24 N4-Mo8-N1-C24=228.58 N7-Mo8-N1-C2=356.05 N7-Mo8-N1-C24=178.39 N9-Mo8-N1-C2=111.44 N9-Mo8-N1-C24=293.77 N30-Mo8-N1-C2=189.03 N30-Mo8-N1-C24= 11.37 C35-Mo8-N1-C2=326.98 C35-Mo8-N1-C24=149.32 N41-Mo8-N1-C2=279.51 N41-Mo8-N1-C24=101.84 N52-Mo8-N1-C2=187.61 N52-Mo8-N1-C24= 9.95 N1-Mo8-N4-C3=308.86 N1-Mo8-N4-C5=187.10 N1-Mo8-N4-C11= 67.20 N7-Mo8-N4-C3= 84.65 N7-Mo8-N4-C5=322.89 N7-Mo8-N4-C11=202.99 N9-Mo8-N4-C3=201.34 N9-Mo8-N4-C5= 79.58 N9-Mo8-N4-C11=319.68 N30-Mo8-N4-C3=259.29 N30-Mo8-N4-C5=137.53 N30-Mo8-N4-C11= 17.63 C35-Mo8-N4-C3= 73.99 C35-Mo8-N4-C5=312.22 C35-Mo8-N4-C11=192.32 N41-Mo8-N4-C3= 27.26 N41-Mo8-N4-C5=265.50 N41-Mo8-N4-C11=145.60 N52-Mo8-N4-C3=145.81 N52-Mo8-N4-C5= 24.05 N52-Mo8-N4-C11=264.15 N1-Mo8-N7-C6= 81.55 N1-Mo8-N7-C35=255.89 N4-Mo8-N7-C6= 32.02 N4-Mo8-N7-C35=206.35 N9-Mo8-N7-C6=330.53 N9-Mo8-N7-C35=144.86 N30-Mo8-N7-C6=223.71 N30-Mo8-N7-C35= 38.05 C35-Mo8-N7-C6=185.67 N41-Mo8-N7-C6=167.07 N41-Mo8-N7-C35=341.40 N52-Mo8-N7-C6=257.21 N52-Mo8-N7-C35= 71.54 C10-N9-Mo8-N1=331.74 C10-N9-Mo8-N4= 36.05 C10-N9-Mo8-N7= 97.80 C10-N9-Mo8-N30=257.60 C10-N9-Mo8-C35=115.04 C10-N9-Mo8-N41=198.69 C10-N9-Mo8-N52=173.55 C46-N9-Mo8-N1=147.83 C46-N9-Mo8-N4=212.15 C46-N9-Mo8-N7=273.89 C46-N9-Mo8-N30= 73.69 C46-N9-Mo8-C35=291.13 C46-N9-Mo8-N41= 14.78 C46-N9-Mo8-N52=349.65 C11-C10-N9-Mo8=336.10 C11-C10-N9-C46=159.91 H12-C10-N9-Mo8=215.56 H12-C10-N9-C46= 39.37 H13-C10-N9-Mo8= 97.05 H13-C10-N9-C46=280.85 CMA Distance (Angstroems) --------------------------- R(CMA): 4.3974 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 236 : : # atomic orbitals 232 : : # shells 124 : : # electrons 237 : : 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 -134.2396226 -0.134240E+03 0.222E-04 0.44 0.0 T 2 -134.2396226 0.372353E-09 0.278E-04 0.44 41.9 T 3 -134.2396226 -0.119402E-08 0.164E-04 0.44 70.8 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.1014721 -29.9726 ... ... ... ... 113 2.0000 -0.4299126 -11.6985 114 2.0000 -0.4278219 -11.6416 115 2.0000 -0.4209591 -11.4549 116 2.0000 -0.4157052 -11.3119 117 2.0000 -0.4076956 -11.0940 118 2.0000 -0.3980976 -10.8328 119 0.9998 -0.3778530 -10.2819 (HOMO) 120 0.0002 -0.3617219 -9.8430 (LUMO) 121 -0.3414885 -9.2924 122 -0.3340149 -9.0890 123 -0.3278562 -8.9214 124 -0.3172312 -8.6323 ... ... ... 232 1.8709187 50.9103 ------------------------------------------------------------- HL-Gap 0.0161311 Eh 0.4389 eV Fermi-level -0.3788814 Eh -10.3099 eV SCC (total) 0 d, 0 h, 0 min, 0.071 sec SCC setup ... 0 min, 0.002 sec ( 2.458%) Dispersion ... 0 min, 0.001 sec ( 1.474%) classical contributions ... 0 min, 0.000 sec ( 0.216%) integral evaluation ... 0 min, 0.009 sec ( 12.623%) iterations ... 0 min, 0.029 sec ( 41.300%) molecular gradient ... 0 min, 0.029 sec ( 40.378%) printout ... 0 min, 0.001 sec ( 1.484%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -132.573473057946 Eh :: :: total w/o Gsasa/hb -132.540822821547 Eh :: :: gradient norm 0.000849940886 Eh/a0 :: :: HOMO-LUMO gap 0.438948732139 eV :: ::.................................................:: :: SCC energy -134.239622569412 Eh :: :: -> isotropic ES 0.234865825446 Eh :: :: -> anisotropic ES -0.023148597032 Eh :: :: -> anisotropic XC 0.066642410360 Eh :: :: -> dispersion -0.146014450068 Eh :: :: -> Gsolv -0.111940401210 Eh :: :: -> Gelec -0.079290164811 Eh :: :: -> Gsasa -0.037174116271 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.657417491430 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000966 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00085 estimated CPU time 31.87 min estimated wall time 2.66 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 13.50 16.41 30.24 34.15 38.21 41.28 eigval : 48.42 54.31 61.65 64.86 67.43 69.75 eigval : 80.76 89.96 91.01 97.89 112.93 120.39 eigval : 133.63 142.29 149.07 162.70 167.51 171.10 eigval : 175.02 190.32 200.62 202.08 211.24 215.17 eigval : 227.39 237.76 242.14 250.27 253.70 271.95 eigval : 276.02 297.87 307.88 315.14 321.73 333.29 eigval : 343.32 356.18 362.80 372.17 380.97 386.73 eigval : 397.28 401.56 404.49 417.50 422.23 438.47 eigval : 447.03 449.86 464.74 480.16 492.00 492.73 eigval : 499.67 503.64 511.44 515.59 521.37 525.93 eigval : 531.56 539.70 556.92 562.47 569.45 578.42 eigval : 587.47 597.00 607.95 610.23 614.11 641.10 eigval : 647.61 681.60 688.77 691.07 705.31 717.35 eigval : 733.52 741.51 747.88 761.17 763.73 767.02 eigval : 779.05 782.80 823.28 831.79 845.25 849.26 eigval : 855.91 857.90 863.92 866.60 871.08 882.30 eigval : 885.49 896.31 902.31 907.02 914.37 920.60 eigval : 923.87 929.50 948.29 993.19 995.51 1005.21 eigval : 1029.08 1031.00 1045.84 1050.89 1056.87 1058.73 eigval : 1074.18 1080.49 1083.39 1095.33 1099.48 1102.27 eigval : 1110.49 1127.77 1131.05 1142.26 1148.88 1152.33 eigval : 1166.48 1177.09 1179.99 1181.43 1184.87 1187.33 eigval : 1194.98 1197.19 1201.42 1210.59 1224.19 1227.25 eigval : 1230.67 1233.37 1235.51 1239.44 1268.42 1293.92 eigval : 1298.94 1301.90 1303.35 1305.34 1307.83 1308.60 eigval : 1313.28 1316.79 1321.39 1327.80 1341.59 1347.46 eigval : 1350.01 1355.70 1369.43 1398.15 1409.80 1415.82 eigval : 1429.05 1435.09 1438.33 1440.52 1442.31 1448.48 eigval : 1456.46 1460.78 1469.16 1484.19 1530.64 1532.86 eigval : 1552.50 1566.96 1568.63 1574.03 1666.57 1704.77 eigval : 1755.53 1927.63 2896.23 2915.54 2916.46 2933.79 eigval : 2936.71 2944.56 2946.63 2951.95 2956.33 2963.73 eigval : 2982.31 2984.42 3002.74 3005.10 3010.97 3079.38 eigval : 3089.60 3094.32 3096.57 3096.59 3098.83 3103.97 eigval : 3104.86 3108.24 3110.95 3117.01 3124.34 3124.46 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.1014717 -29.9726 ... ... ... ... 107 2.0000 -0.4537793 -12.3480 108 2.0000 -0.4523972 -12.3104 109 2.0000 -0.4504953 -12.2586 110 2.0000 -0.4484628 -12.2033 111 2.0000 -0.4479713 -12.1899 112 2.0000 -0.4336917 -11.8014 113 2.0000 -0.4299124 -11.6985 114 2.0000 -0.4278219 -11.6416 115 2.0000 -0.4209589 -11.4549 116 2.0000 -0.4157052 -11.3119 117 2.0000 -0.4076952 -11.0940 118 2.0000 -0.3980976 -10.8328 119 0.9998 -0.3778526 -10.2819 (HOMO) 120 0.0002 -0.3617217 -9.8429 (LUMO) 121 -0.3414885 -9.2924 122 -0.3340148 -9.0890 123 -0.3278561 -8.9214 124 -0.3172314 -8.6323 125 -0.2859551 -7.7812 126 -0.2619010 -7.1267 127 -0.2575659 -7.0087 128 -0.2521179 -6.8605 129 -0.2476798 -6.7397 130 -0.2451459 -6.6708 ... ... ... 232 1.8709189 50.9103 ------------------------------------------------------------- HL-Gap 0.0161309 Eh 0.4389 eV Fermi-level -0.3788811 Eh -10.3099 eV # Z covCN q C6AA α(0) 1 7 N 2.703 -0.214 25.669 7.525 2 6 C 3.877 -0.008 20.673 6.465 3 6 C 3.850 -0.034 21.141 6.540 4 7 N 3.534 -0.101 23.222 7.157 5 6 C 3.802 -0.027 21.059 6.533 6 6 C 3.822 0.002 20.523 6.447 7 7 N 2.706 -0.213 25.647 7.522 8 42 Mo 7.344 0.480 365.266 39.309 9 7 N 2.698 -0.234 26.129 7.592 10 6 C 3.819 0.002 20.537 6.450 11 6 C 3.807 -0.034 21.171 6.550 12 1 H 0.924 0.101 1.772 2.082 13 1 H 0.924 0.106 1.728 2.055 14 1 H 0.924 0.122 1.596 1.976 15 1 H 0.924 0.108 1.710 2.045 16 1 H 0.924 0.106 1.732 2.058 17 1 H 0.924 0.100 1.786 2.090 18 1 H 0.924 0.120 1.615 1.987 19 1 H 0.924 0.108 1.714 2.047 20 1 H 0.924 0.112 1.682 2.028 21 1 H 0.923 0.118 1.629 1.996 22 1 H 0.924 0.126 1.568 1.958 23 1 H 0.924 0.122 1.596 1.976 24 6 C 3.088 0.082 26.071 8.370 25 6 C 2.912 -0.027 28.685 8.782 26 6 C 2.918 -0.012 28.311 8.725 27 6 C 2.916 -0.019 28.481 8.751 28 6 C 2.915 -0.016 28.413 8.741 29 6 C 3.064 0.066 26.464 8.436 30 7 N 2.673 -0.134 23.907 7.262 31 6 C 2.925 0.011 27.782 8.644 32 6 C 2.723 0.288 22.114 7.698 33 8 O 0.875 -0.399 21.645 6.238 34 17 Cl 0.938 -0.196 105.310 15.700 35 6 C 3.139 0.065 26.318 8.396 36 6 C 2.914 -0.030 28.747 8.792 37 6 C 2.917 -0.021 28.520 8.757 38 6 C 2.918 -0.017 28.443 8.746 39 6 C 2.913 -0.038 28.943 8.822 40 6 C 3.129 0.041 26.889 8.490 41 7 N 2.690 -0.261 26.774 7.685 42 6 C 3.714 0.011 20.524 6.473 43 6 C 2.725 0.290 22.073 7.691 44 8 O 0.872 -0.286 19.531 5.926 45 17 Cl 0.934 -0.178 104.732 15.657 46 6 C 3.100 0.080 26.105 8.373 47 6 C 2.912 -0.034 28.844 8.807 48 6 C 2.917 -0.014 28.354 8.732 49 6 C 2.916 -0.019 28.474 8.750 50 6 C 2.913 -0.022 28.555 8.762 51 6 C 3.083 0.069 26.374 8.419 52 7 N 2.680 -0.131 23.853 7.254 53 6 C 2.946 0.003 27.969 8.674 54 6 C 2.723 0.294 22.009 7.680 55 8 O 0.870 -0.362 20.926 6.133 56 17 Cl 0.954 -0.239 106.731 15.805 57 1 H 0.926 0.088 1.899 2.155 58 1 H 0.926 0.075 2.033 2.230 59 1 H 0.926 0.061 2.191 2.315 60 1 H 0.926 0.040 2.444 2.445 61 1 H 0.925 0.086 1.915 2.164 62 1 H 0.926 0.075 2.031 2.228 63 1 H 0.926 0.063 2.164 2.300 64 1 H 0.926 0.061 2.182 2.310 65 1 H 0.926 0.047 2.354 2.399 66 1 H 0.924 0.087 1.907 2.160 67 1 H 0.926 0.083 1.951 2.184 68 1 H 0.926 0.068 2.103 2.268 69 1 H 0.926 0.061 2.191 2.315 70 1 H 0.926 0.048 2.340 2.392 71 1 H 0.926 0.095 1.835 2.118 72 7 N 0.982 -0.157 24.014 7.050 73 7 N 2.641 0.137 18.922 6.460 74 1 H 0.859 0.168 1.284 1.775 Mol. C6AA /au·bohr⁶ : 88194.442628 Mol. C8AA /au·bohr⁸ : 2612230.264545 Mol. α(0) /au : 471.824113 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 3.471 -- 24 C 1.228 2 C 0.989 8 Mo 0.972 2 6 C 3.955 -- 1 N 0.989 3 C 0.978 20 H 0.944 21 H 0.919 3 6 C 3.941 -- 2 C 0.978 4 N 0.959 22 H 0.952 23 H 0.939 4 7 N 3.566 -- 3 C 0.959 5 C 0.956 11 C 0.956 8 Mo 0.550 5 6 C 3.944 -- 6 C 0.989 4 N 0.956 18 H 0.954 19 H 0.952 6 6 C 3.959 -- 5 C 0.989 7 N 0.982 16 H 0.948 17 H 0.940 7 7 N 3.468 -- 35 C 1.213 8 Mo 0.990 6 C 0.982 8 42 Mo 7.043 -- 7 N 0.990 1 N 0.972 9 N 0.840 41 N 0.826 52 N 0.644 30 N 0.585 4 N 0.550 9 7 N 3.451 -- 46 C 1.272 10 C 0.988 8 Mo 0.840 10 6 C 3.957 -- 9 N 0.988 11 C 0.985 12 H 0.948 13 H 0.934 11 6 C 3.944 -- 10 C 0.985 4 N 0.956 14 H 0.954 15 H 0.949 12 1 H 0.986 -- 10 C 0.948 13 1 H 0.984 -- 10 C 0.934 14 1 H 0.983 -- 11 C 0.954 15 1 H 0.988 -- 11 C 0.949 16 1 H 0.987 -- 6 C 0.948 17 1 H 0.986 -- 6 C 0.940 18 1 H 0.984 -- 5 C 0.954 19 1 H 0.988 -- 5 C 0.952 20 1 H 0.984 -- 2 C 0.944 21 1 H 0.980 -- 2 C 0.919 22 1 H 0.982 -- 3 C 0.952 23 1 H 0.984 -- 3 C 0.939 24 6 C 3.944 -- 25 C 1.281 1 N 1.228 29 C 1.177 25 6 C 3.969 -- 26 C 1.516 24 C 1.281 57 H 0.952 28 C 0.103 26 6 C 3.951 -- 25 C 1.516 27 C 1.332 58 H 0.966 27 6 C 3.950 -- 28 C 1.526 26 C 1.332 59 H 0.967 28 6 C 3.963 -- 27 C 1.526 29 C 1.279 60 H 0.959 25 C 0.103 29 6 C 3.958 -- 28 C 1.279 30 N 1.208 24 C 1.177 30 7 N 3.452 -- 31 C 1.362 29 C 1.208 8 Mo 0.585 31 6 C 3.843 -- 30 N 1.362 32 C 1.188 61 H 0.917 32 6 C 3.878 -- 33 O 1.729 31 C 1.188 34 Cl 0.866 33 8 O 2.020 -- 32 C 1.729 34 Cl 0.145 34 17 Cl 1.104 -- 32 C 0.866 33 O 0.145 35 6 C 3.964 -- 36 C 1.285 7 N 1.213 40 C 1.198 36 6 C 3.966 -- 37 C 1.510 35 C 1.285 62 H 0.959 39 C 0.105 37 6 C 3.984 -- 36 C 1.510 38 C 1.359 63 H 0.968 38 6 C 3.967 -- 39 C 1.488 37 C 1.359 64 H 0.969 39 6 C 3.981 -- 38 C 1.488 40 C 1.320 65 H 0.959 36 C 0.105 40 6 C 3.951 -- 39 C 1.320 35 C 1.198 41 N 1.149 41 7 N 3.376 -- 40 C 1.149 42 C 1.076 8 Mo 0.826 42 6 C 3.973 -- 41 N 1.076 43 C 1.032 66 H 0.937 73 N 0.585 72 N 0.189 43 6 C 3.924 -- 44 O 1.837 42 C 1.032 45 Cl 0.915 44 8 O 2.196 -- 43 C 1.837 45 Cl 0.167 45 17 Cl 1.158 -- 43 C 0.915 44 O 0.167 46 6 C 3.960 -- 9 N 1.272 47 C 1.266 51 C 1.170 47 6 C 3.974 -- 48 C 1.538 46 C 1.266 67 H 0.957 50 C 0.108 48 6 C 3.966 -- 47 C 1.538 49 C 1.316 68 H 0.967 49 6 C 3.978 -- 50 C 1.542 48 C 1.316 69 H 0.967 50 6 C 3.971 -- 49 C 1.542 51 C 1.271 70 H 0.961 47 C 0.108 51 6 C 3.956 -- 50 C 1.271 52 N 1.206 46 C 1.170 52 7 N 3.459 -- 53 C 1.314 51 C 1.206 8 Mo 0.644 53 6 C 3.792 -- 52 N 1.314 54 C 1.195 71 H 0.925 54 6 C 3.873 -- 55 O 1.748 53 C 1.195 56 Cl 0.848 55 8 O 2.068 -- 54 C 1.748 56 Cl 0.154 56 17 Cl 1.054 -- 54 C 0.848 55 O 0.154 57 1 H 0.991 -- 25 C 0.952 58 1 H 0.993 -- 26 C 0.966 59 1 H 0.995 -- 27 C 0.967 60 1 H 0.997 -- 28 C 0.959 61 1 H 0.989 -- 31 C 0.917 62 1 H 0.993 -- 36 C 0.959 63 1 H 0.995 -- 37 C 0.968 64 1 H 0.996 -- 38 C 0.969 65 1 H 0.997 -- 39 C 0.959 66 1 H 0.990 -- 42 C 0.937 67 1 H 0.992 -- 47 C 0.957 68 1 H 0.995 -- 48 C 0.967 69 1 H 0.995 -- 49 C 0.967 70 1 H 0.997 -- 50 C 0.961 71 1 H 0.989 -- 53 C 0.925 72 7 N 2.659 -- 73 N 2.187 42 C 0.189 73 7 N 3.769 -- 72 N 2.187 74 H 0.898 42 C 0.585 74 1 H 0.968 -- 73 N 0.898 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -6.601 -13.598 1.451 full: -6.808 -11.941 2.711 35.611 molecular quadrupole (traceless): xx xy yy xz yz zz q only: 0.486 113.478 149.279 -15.061 -73.175 -149.765 q+dip: 8.610 97.128 114.516 -34.609 -72.391 -123.126 full: 8.544 96.826 115.698 -33.251 -72.594 -124.241 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 764.9215629 center of mass at/Å : -3.6282941 -4.0730233 4.1336900 moments of inertia/u·Å² : 0.5647444E+04 0.6768422E+04 0.8065054E+04 rotational constants/cm⁻¹ : 0.2985002E-02 0.2490630E-02 0.2090207E-02 * 77 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4515553 2 6 C 3 6 C 1.5376085 3 6 C 4 7 N 1.4679503 4 7 N 5 6 C 1.4693804 5 6 C 6 6 C 1.5240344 6 6 C 7 7 N 1.4515486 1 7 N 8 42 Mo 1.9289537 7 7 N 8 42 Mo 1.9385538 8 42 Mo 9 7 N 1.9650040 9 7 N 10 6 C 1.4520063 4 7 N 11 6 C 1.4753676 10 6 C 11 6 C 1.5325217 10 6 C 12 1 H 1.0941033 10 6 C 13 1 H 1.0971854 11 6 C 14 1 H 1.0944235 11 6 C 15 1 H 1.0906536 6 6 C 16 1 H 1.0953237 6 6 C 17 1 H 1.0966580 5 6 C 18 1 H 1.0946302 5 6 C 19 1 H 1.0924705 2 6 C 20 1 H 1.0911160 2 6 C 21 1 H 1.0983070 3 6 C 22 1 H 1.0951636 3 6 C 23 1 H 1.0941881 1 7 N 24 6 C 1.3554197 24 6 C 25 6 C 1.4068442 25 6 C 26 6 C 1.3728086 26 6 C 27 6 C 1.4000624 27 6 C 28 6 C 1.3703857 24 6 C 29 6 C 1.4221951 28 6 C 29 6 C 1.4083376 8 42 Mo 30 7 N 2.1283022 (max) 29 6 C 30 7 N 1.3621672 30 7 N 31 6 C 1.3340264 31 6 C 32 6 C 1.4195123 32 6 C 33 8 O 1.2063202 7 7 N 35 6 C 1.3559077 35 6 C 36 6 C 1.4049033 36 6 C 37 6 C 1.3732456 37 6 C 38 6 C 1.3943975 38 6 C 39 6 C 1.3775019 35 6 C 40 6 C 1.4128528 39 6 C 40 6 C 1.4025691 8 42 Mo 41 7 N 2.0058185 40 6 C 41 7 N 1.3875580 41 7 N 42 6 C 1.4123069 42 6 C 43 6 C 1.4696873 43 6 C 44 8 O 1.1915935 9 7 N 46 6 C 1.3475454 46 6 C 47 6 C 1.4104389 47 6 C 48 6 C 1.3700974 48 6 C 49 6 C 1.4032255 49 6 C 50 6 C 1.3684591 46 6 C 51 6 C 1.4218542 50 6 C 51 6 C 1.4093893 8 42 Mo 52 7 N 2.0922542 51 6 C 52 7 N 1.3612884 52 7 N 53 6 C 1.3457565 53 6 C 54 6 C 1.4175549 54 6 C 55 8 O 1.2015533 25 6 C 57 1 H 1.0768648 26 6 C 58 1 H 1.0788839 27 6 C 59 1 H 1.0789612 28 6 C 60 1 H 1.0800136 31 6 C 61 1 H 1.0859549 36 6 C 62 1 H 1.0767142 37 6 C 63 1 H 1.0784364 38 6 C 64 1 H 1.0788227 39 6 C 65 1 H 1.0777911 42 6 C 66 1 H 1.0929536 47 6 C 67 1 H 1.0767908 48 6 C 68 1 H 1.0791509 49 6 C 69 1 H 1.0787940 50 6 C 70 1 H 1.0786969 53 6 C 71 1 H 1.0785891 72 7 N 73 7 N 1.1526179 73 7 N 74 1 H 1.0333041 (min) * 7 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 27 1.0863571 1.0983070 1.0767142 6 C 6 C 24 1.4179370 1.5376085 1.3684591 1 H 7 N 1 1.0333041 1.0333041 1.0333041 6 C 7 N 15 1.4019857 1.4753676 1.3340264 7 N 7 N 1 1.1526179 1.1526179 1.1526179 6 C 8 O 3 1.1998223 1.2063202 1.1915935 7 N 42 Mo 6 2.0098144 2.1283022 1.9289537 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 13.50 16.41 30.24 34.15 38.21 41.28 eigval : 48.42 54.31 61.65 64.86 67.43 69.75 eigval : 80.76 89.96 91.01 97.89 112.93 120.39 eigval : 133.63 142.29 149.07 162.70 167.51 171.10 eigval : 175.02 190.32 200.62 202.08 211.24 215.17 eigval : 227.39 237.76 242.14 250.27 253.70 271.95 eigval : 276.02 297.87 307.88 315.14 321.73 333.29 eigval : 343.32 356.18 362.80 372.17 380.97 386.73 eigval : 397.28 401.56 404.49 417.50 422.23 438.47 eigval : 447.03 449.86 464.74 480.16 492.00 492.73 eigval : 499.67 503.64 511.44 515.59 521.37 525.93 eigval : 531.56 539.70 556.92 562.47 569.45 578.42 eigval : 587.47 597.00 607.95 610.23 614.11 641.10 eigval : 647.61 681.60 688.77 691.07 705.31 717.35 eigval : 733.52 741.51 747.88 761.17 763.73 767.02 eigval : 779.05 782.80 823.28 831.79 845.25 849.26 eigval : 855.91 857.90 863.92 866.60 871.08 882.30 eigval : 885.49 896.31 902.31 907.02 914.37 920.60 eigval : 923.87 929.50 948.29 993.19 995.51 1005.21 eigval : 1029.08 1031.00 1045.84 1050.89 1056.87 1058.73 eigval : 1074.18 1080.49 1083.39 1095.33 1099.48 1102.27 eigval : 1110.49 1127.77 1131.05 1142.26 1148.88 1152.33 eigval : 1166.48 1177.09 1179.99 1181.43 1184.87 1187.33 eigval : 1194.98 1197.19 1201.42 1210.59 1224.19 1227.25 eigval : 1230.67 1233.37 1235.51 1239.44 1268.42 1293.92 eigval : 1298.94 1301.90 1303.35 1305.34 1307.83 1308.60 eigval : 1313.28 1316.79 1321.39 1327.80 1341.59 1347.46 eigval : 1350.01 1355.70 1369.43 1398.15 1409.80 1415.82 eigval : 1429.05 1435.09 1438.33 1440.52 1442.31 1448.48 eigval : 1456.46 1460.78 1469.16 1484.19 1530.64 1532.86 eigval : 1552.50 1566.96 1568.63 1574.03 1666.57 1704.77 eigval : 1755.53 1927.63 2896.23 2915.54 2916.46 2933.79 eigval : 2936.71 2944.56 2946.63 2951.95 2956.33 2963.73 eigval : 2982.31 2984.42 3002.74 3005.10 3010.97 3079.38 eigval : 3089.60 3094.32 3096.57 3096.59 3098.83 3103.97 eigval : 3104.86 3108.24 3110.95 3117.01 3124.34 3124.46 reduced masses (amu) 1: 20.10 2: 24.67 3: 22.37 4: 23.65 5: 19.21 6: 20.71 7: 25.94 8: 20.77 9: 22.48 10: 19.40 11: 20.34 12: 27.79 13: 23.24 14: 17.68 15: 17.53 16: 17.19 17: 16.13 18: 17.28 19: 21.13 20: 22.42 21: 12.64 22: 15.37 23: 14.97 24: 16.82 25: 14.10 26: 12.59 27: 14.07 28: 12.80 29: 16.42 30: 19.07 31: 16.41 32: 14.39 33: 13.70 34: 12.90 35: 15.87 36: 11.61 37: 15.60 38: 13.18 39: 23.91 40: 29.27 41: 15.67 42: 23.41 43: 27.45 44: 20.07 45: 18.09 46: 30.59 47: 35.67 48: 20.61 49: 20.43 50: 14.21 51: 15.08 52: 15.81 53: 15.69 54: 16.30 55: 15.53 56: 12.74 57: 14.74 58: 19.00 59: 21.02 60: 14.68 61: 21.93 62: 17.14 63: 14.13 64: 12.27 65: 12.68 66: 11.61 67: 11.50 68: 10.68 69: 11.19 70: 10.90 71: 12.37 72: 11.28 73: 12.89 74: 12.23 75: 12.34 76: 12.40 77: 12.99 78: 12.62 79: 12.13 80: 12.21 81: 12.95 82: 11.71 83: 12.22 84: 10.99 85: 11.15 86: 11.87 87: 11.27 88: 11.52 89: 11.73 90: 5.59 91: 9.41 92: 9.20 93: 5.74 94: 4.45 95: 4.22 96: 4.95 97: 10.49 98: 9.55 99: 5.98 100: 11.65 101: 11.79 102: 3.74 103: 3.73 104: 3.65 105: 11.87 106: 4.37 107: 4.44 108: 10.21 109: 10.83 110: 11.92 111: 3.88 112: 4.00 113: 3.79 114: 3.51 115: 3.52 116: 3.30 117: 8.39 118: 8.58 119: 7.55 120: 8.44 121: 7.13 122: 8.50 123: 10.49 124: 9.31 125: 10.38 126: 9.18 127: 8.85 128: 6.64 129: 7.33 130: 8.98 131: 7.03 132: 8.69 133: 8.41 134: 6.82 135: 6.89 136: 7.48 137: 7.24 138: 9.24 139: 2.49 140: 2.27 141: 3.06 142: 2.72 143: 3.22 144: 4.04 145: 4.01 146: 6.81 147: 3.89 148: 5.49 149: 3.99 150: 5.45 151: 2.76 152: 7.11 153: 4.78 154: 4.87 155: 6.28 156: 9.83 157: 4.95 158: 7.78 159: 7.52 160: 4.88 161: 4.84 162: 5.70 163: 7.68 164: 4.85 165: 8.16 166: 4.05 167: 4.30 168: 11.41 169: 10.60 170: 11.61 171: 11.85 172: 10.95 173: 8.94 174: 9.36 175: 8.32 176: 7.55 177: 9.11 178: 6.62 179: 6.79 180: 4.38 181: 3.71 182: 2.11 183: 2.12 184: 1.86 185: 11.56 186: 11.53 187: 11.54 188: 11.34 189: 11.34 190: 11.31 191: 13.48 192: 13.40 193: 13.53 194: 13.79 195: 1.78 196: 1.86 197: 1.88 198: 1.76 199: 1.59 200: 1.79 201: 1.66 202: 1.76 203: 1.77 204: 1.68 205: 1.73 206: 1.74 207: 1.79 208: 1.72 209: 1.78 210: 1.80 211: 1.80 212: 1.77 213: 1.77 214: 1.80 215: 1.82 216: 1.82 217: 1.87 218: 1.90 219: 1.89 220: 1.88 221: 1.86 222: 1.87 IR intensities (km·mol⁻¹) 1: 2.01 2: 1.88 3: 1.63 4: 1.25 5: 1.78 6: 3.34 7: 0.66 8: 5.71 9: 11.81 10: 13.23 11: 5.12 12: 6.12 13: 9.22 14: 4.08 15: 0.18 16: 9.80 17: 2.79 18: 3.50 19: 6.37 20: 3.11 21: 24.52 22: 2.46 23: 3.62 24: 6.82 25: 6.20 26: 3.45 27: 4.52 28: 3.41 29: 5.49 30: 8.78 31: 1.10 32: 0.84 33: 13.83 34: 2.01 35: 8.09 36: 5.59 37: 24.39 38: 11.22 39: 21.45 40: 23.97 41: 2.42 42: 7.54 43: 11.20 44: 9.18 45: 8.16 46: 66.03 47: 13.39 48: 8.59 49: 2.68 50: 37.39 51: 10.58 52: 10.07 53: 8.41 54: 47.66 55: 31.80 56: 5.46 57: 17.18 58: 24.65 59: 6.32 60: 97.56 61: 3.32 62: 9.27 63: 67.02 64: 14.32 65: 43.41 66: 62.43 67: 14.93 68: 16.86 69: 40.31 70: 4.77 71: 23.06 72: 12.81 73:154.34 74: 22.55 75: 7.27 76: 24.09 77: 20.71 78: 29.59 79:151.96 80: 39.02 81: 83.28 82:132.43 83: 15.97 84: 3.15 85: 39.12 86: 21.73 87: 7.32 88: 14.52 89: 51.44 90: 87.10 91: 75.47 92: 51.14 93: 23.29 94: 44.83 95: 34.33 96: 49.45 97:222.93 98:185.84 99: 52.71 100: 66.84 101:144.96 102: 0.57 103: 0.26 104: 14.31 105: 28.09 106: 5.42 107: 42.87 108: 27.31 109: 70.41 110:133.60 111: 1.25 112: 6.76 113: 5.94 114: 2.10 115: 2.16 116: 0.26 117: 32.73 118: 4.67 119: 86.12 120: 9.52 121: 48.11 122: 57.70 123:503.89 124:289.57 125:197.28 126: 59.40 127: 67.43 128: 17.96 129: 2.01 130: 4.79 131: 1.72 132: 11.25 133: 7.37 134: 1.02 135: 4.78 136:144.46 137: 42.50 138: 17.30 139: 45.31 140: 14.11 141: 9.75 142: 15.41 143: 12.78 144: 13.31 145: 67.53 146: 21.62 147: 7.23 148: 28.71 149: 9.81 150: 13.48 151:108.78 152: 3.93 153: 33.55 154: 0.84 155: 17.90 156: 90.74 157:157.05 158: 3.25 159: 27.44 160:101.38 161: 8.82 162: 58.70 163: 93.31 164: 19.38 165: 3.30 166: 95.76 167: 83.36 168:168.15 169:627.70 170:126.30 171: 67.46 172:368.95 173: 24.04 174: 42.55 175: 10.19 176: 40.96 177: 20.72 178: 21.77 179: 8.62 180: 28.87 181: 14.69 182: 64.64 183: 30.19 184: 49.05 185: 16.66 186: 27.29 187: 14.03 188: 60.16 189: 27.76 190: 7.13 191:****** 192:****** 193:187.89 194:497.92 195: 13.43 196: 5.69 197: 51.37 198: 12.47 199: 11.31 200: 1.81 201: 3.43 202: 19.14 203: 48.45 204: 20.35 205: 42.16 206: 4.37 207: 29.49 208: 24.72 209: 7.54 210: 24.52 211: 11.89 212: 1.53 213: 0.71 214: 10.83 215: 17.07 216: 47.10 217: 43.23 218: 34.13 219: 35.52 220: 25.88 221: 11.90 222: 1.73 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 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 216 : : # 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 13.50 -2.21073 ( 0.53%) -1.44437 ( 99.47%) -1.44842 2 16.41 -2.09522 ( 1.15%) -1.38661 ( 98.85%) -1.39473 3 30.24 -1.73341 ( 11.79%) -1.20554 ( 88.21%) -1.26780 4 34.15 -1.66144 ( 17.87%) -1.16948 ( 82.13%) -1.25740 5 38.21 -1.59507 ( 25.43%) -1.13622 ( 74.57%) -1.25289 6 41.28 -1.54935 ( 31.73%) -1.11328 ( 68.27%) -1.25164 7 48.42 -1.45523 ( 46.79%) -1.06604 ( 53.21%) -1.24816 8 54.31 -1.38761 ( 58.19%) -1.03206 ( 41.81%) -1.23895 9 61.65 -1.31293 ( 69.80%) -0.99448 ( 30.20%) -1.21677 10 64.86 -1.28314 ( 73.90%) -0.97947 ( 26.10%) -1.20387 11 67.43 -1.26031 ( 76.78%) -0.96796 ( 23.22%) -1.19244 12 69.75 -1.24044 ( 79.11%) -0.95793 ( 20.89%) -1.18142 13 80.76 -1.15452 ( 87.19%) -0.91450 ( 12.81%) -1.12377 14 89.96 -1.09150 ( 91.29%) -0.88254 ( 8.71%) -1.07330 15 91.01 -1.08476 ( 91.65%) -0.87912 ( 8.35%) -1.06758 16 97.89 -1.04230 ( 93.63%) -0.85752 ( 6.37%) -1.03053 17 112.93 -0.95942 ( 96.30%) -0.81518 ( 3.70%) -0.95409 18 120.39 -0.92252 ( 97.11%) -0.79624 ( 2.89%) -0.91887 19 133.63 -0.86259 ( 98.08%) -0.76533 ( 1.92%) -0.86072 20 142.29 -0.82672 ( 98.50%) -0.74672 ( 1.50%) -0.82552 21 149.07 -0.80024 ( 98.75%) -0.73292 ( 1.25%) -0.79939 22 162.70 -0.75080 ( 99.12%) -0.70702 ( 0.88%) -0.75042 23 167.51 -0.73442 ( 99.21%) -0.69839 ( 0.79%) -0.73414 24 171.10 -0.72254 ( 99.28%) -0.69211 ( 0.72%) -0.72232 25 175.02 -0.70984 ( 99.34%) -0.68538 ( 0.66%) -0.70968 26 190.32 -0.66329 ( 99.53%) -0.66056 ( 0.47%) -0.66328 27 200.62 -0.63429 ( 99.62%) -0.64496 ( 0.38%) -0.63433 28 202.08 -0.63031 ( 99.63%) -0.64280 ( 0.37%) -0.63036 29 211.24 -0.60612 ( 99.69%) -0.62967 ( 0.31%) -0.60619 30 215.17 -0.59610 ( 99.71%) -0.62420 ( 0.29%) -0.59618 31 227.39 -0.56632 ( 99.77%) -0.60784 ( 0.23%) -0.56641 32 237.76 -0.54251 ( 99.80%) -0.59464 ( 0.20%) -0.54261 33 242.14 -0.53283 ( 99.82%) -0.58923 ( 0.18%) -0.53293 34 250.27 -0.51539 ( 99.84%) -0.57944 ( 0.16%) -0.51550 35 253.70 -0.50826 ( 99.85%) -0.57541 ( 0.15%) -0.50836 36 271.95 -0.47220 ( 99.89%) -0.55483 ( 0.11%) -0.47230 37 276.02 -0.46458 ( 99.89%) -0.55044 ( 0.11%) -0.46468 38 297.87 -0.42600 ( 99.92%) -0.52786 ( 0.08%) -0.42608 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.211E+19 24785.522 151.360 154.501 ROT 0.424E+08 888.752 2.981 37.883 INT 0.894E+26 25674.274 154.341 192.384 TR 0.205E+29 1481.254 4.968 45.762 TOT 27155.5283 159.3094 238.1460 996.4031 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.432751E-01 0.579281E+00 0.113151E+00 0.466130E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -132.107342998581 Eh :: ::.................................................:: :: total energy -132.573473055673 Eh :: :: zero point energy 0.536005838758 Eh :: :: G(RRHO) w/o ZPVE -0.069875781666 Eh :: :: G(RRHO) contrib. 0.466130057092 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -132.573473055673 Eh | | TOTAL ENTHALPY -131.994192127944 Eh | | TOTAL FREE ENERGY -132.107342998581 Eh | | GRADIENT NORM 0.000848315582 Eh/α | | HOMO-LUMO GAP 0.438943669960 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:37:10.982 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 26.513 sec * cpu-time: 0 d, 0 h, 5 min, 12.926 sec * ratio c/w: 11.803 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.319 sec * cpu-time: 0 d, 0 h, 0 min, 3.778 sec * ratio c/w: 11.840 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 12.239 sec * cpu-time: 0 d, 0 h, 2 min, 26.772 sec * ratio c/w: 11.992 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 13.737 sec * cpu-time: 0 d, 0 h, 2 min, 40.150 sec * ratio c/w: 11.658 speedup