----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 09:43:59.650 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node066 coordinate file : orca.xyz omp threads : 8 molecular fragmentation (1/2 indicates fragments): 111111111111211121211111111111111111111111111111111111111111111111111111 11111111111111111111111111111111211111111111111111111 # atoms in fragment 1/2: 121 4 fragment masses (1/2) : 826.96 4.03 CMA distance (Bohr) : 6.610 constraining FC (au) : 0.0500 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 290 : : # atomic orbitals 289 : : # shells 179 : : # electrons 305 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? true : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -169.3393276 -0.169339E+03 0.322E-05 1.56 0.0 T 2 -169.3393276 0.378009E-10 0.102E-04 1.56 87.4 T 3 -169.3393276 -0.393641E-10 0.167E-05 1.56 536.9 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7465234 -20.3139 ... ... ... ... 147 2.0000 -0.3919425 -10.6653 148 2.0000 -0.3859820 -10.5031 149 2.0000 -0.3471097 -9.4453 150 2.0000 -0.3406641 -9.2699 151 2.0000 -0.3198379 -8.7032 152 1.9393 -0.2823502 -7.6831 153 1.0607 -0.2771454 -7.5415 (HOMO) 154 -0.2198432 -5.9822 (LUMO) 155 -0.2134166 -5.8074 156 -0.2078415 -5.6557 157 -0.1900208 -5.1707 158 -0.1875583 -5.1037 ... ... ... 289 2.2083350 60.0919 ------------------------------------------------------------- HL-Gap 0.0573022 Eh 1.5593 eV Fermi-level -0.2641210 Eh -7.1871 eV SCC (total) 0 d, 0 h, 0 min, 0.264 sec SCC setup ... 0 min, 0.005 sec ( 1.851%) Dispersion ... 0 min, 0.005 sec ( 1.707%) classical contributions ... 0 min, 0.001 sec ( 0.264%) integral evaluation ... 0 min, 0.030 sec ( 11.536%) iterations ... 0 min, 0.137 sec ( 51.916%) molecular gradient ... 0 min, 0.085 sec ( 32.128%) printout ... 0 min, 0.002 sec ( 0.586%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -167.487991307362 Eh :: :: total w/o Gsasa/hb -167.447570260746 Eh :: :: gradient norm 0.094358225408 Eh/a0 :: :: HOMO-LUMO gap 1.559272638930 eV :: ::.................................................:: :: SCC energy -169.339327616763 Eh :: :: -> isotropic ES 0.258486472125 Eh :: :: -> anisotropic ES 0.019630180393 Eh :: :: -> anisotropic XC 0.067930277388 Eh :: :: -> dispersion -0.162804210498 Eh :: :: -> Gsolv -0.069426500142 Eh :: :: -> Gelec -0.029005453526 Eh :: :: -> Gsasa -0.044944926488 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.840330961062 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 375 : : ANC micro-cycles 20 : : degrees of freedom 369 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9901808292665959E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010020 0.010105 0.010149 0.010218 0.010241 0.010285 0.010341 0.010427 0.010498 0.010653 0.010770 Highest eigenvalues 2.029283 2.041933 2.056480 2.418736 2.421312 2.422921 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -169.3393276 -0.169339E+03 0.136E-05 1.56 0.0 T 2 -169.3393276 0.727596E-11 0.360E-05 1.56 248.4 T 3 -169.3393276 -0.724754E-11 0.117E-05 1.56 764.9 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.070 sec * total energy : -167.4879913 Eh change -0.1392664E-11 Eh gradient norm : 0.0943582 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3849466 α lambda -0.2029632E-01 maximum displ.: 0.0890689 α in ANC's #153, #67, #52, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -169.4364128 -0.169436E+03 0.347E-01 1.79 0.0 T 2 -169.4311013 0.531157E-02 0.115E+00 1.77 1.0 T 3 -169.4369684 -0.586719E-02 0.168E-01 1.78 1.0 T 4 -169.4370251 -0.566704E-04 0.116E-01 1.79 1.0 T 5 -169.4370204 0.472408E-05 0.847E-02 1.79 1.0 T 6 -169.4370642 -0.437864E-04 0.336E-02 1.80 1.0 T 7 -169.4370733 -0.912722E-05 0.144E-02 1.80 1.0 T 8 -169.4370746 -0.130521E-05 0.514E-03 1.80 1.7 T 9 -169.4370746 -0.304608E-07 0.290E-03 1.80 3.1 T 10 -169.4370747 -0.957316E-07 0.234E-03 1.80 3.8 T 11 -169.4370748 -0.758031E-07 0.106E-03 1.80 8.4 T 12 -169.4370748 -0.238944E-07 0.488E-04 1.80 18.3 T 13 -169.4370748 -0.152917E-08 0.209E-04 1.80 42.7 T SCC iter. ... 0 min, 0.225 sec gradient ... 0 min, 0.073 sec * total energy : -167.5016237 Eh change -0.1363239E-01 Eh gradient norm : 0.0366147 Eh/α predicted -0.1165423E-01 ( -14.51%) displ. norm : 0.4256099 α lambda -0.7137226E-02 maximum displ.: 0.1129125 α in ANC's #52, #70, #14, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -169.4897300 -0.169490E+03 0.338E-01 1.87 0.0 T 2 -169.4833046 0.642544E-02 0.125E+00 1.85 1.0 T 3 -169.4902714 -0.696679E-02 0.103E-01 1.85 1.0 T 4 -169.4902897 -0.183187E-04 0.885E-02 1.86 1.0 T 5 -169.4903164 -0.266856E-04 0.283E-02 1.87 1.0 T 6 -169.4903240 -0.762755E-05 0.229E-02 1.86 1.0 T 7 -169.4903267 -0.265105E-05 0.675E-03 1.86 1.3 T 8 -169.4903270 -0.280100E-06 0.680E-03 1.86 1.3 T 9 -169.4903271 -0.184732E-06 0.348E-03 1.86 2.6 T 10 -169.4903274 -0.289658E-06 0.120E-03 1.86 7.5 T 11 -169.4903274 0.378463E-08 0.102E-03 1.86 8.7 T 12 -169.4903275 -0.243426E-07 0.844E-04 1.86 10.6 T 13 -169.4903275 -0.858506E-08 0.403E-04 1.86 22.2 T SCC iter. ... 0 min, 0.230 sec gradient ... 0 min, 0.068 sec * total energy : -167.5057595 Eh change -0.4135838E-02 Eh gradient norm : 0.0174653 Eh/α predicted -0.4215047E-02 ( 1.92%) displ. norm : 0.3957046 α lambda -0.2710809E-02 maximum displ.: 0.1160532 α in ANC's #14, #52, #29, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -169.4995814 -0.169500E+03 0.261E-01 1.88 0.0 T 2 -169.4959691 0.361233E-02 0.944E-01 1.89 1.0 T 3 -169.4998611 -0.389208E-02 0.808E-02 1.90 1.0 T 4 -169.4998719 -0.108034E-04 0.599E-02 1.90 1.0 T 5 -169.4998787 -0.678261E-05 0.264E-02 1.90 1.0 T 6 -169.4998831 -0.438114E-05 0.149E-02 1.90 1.0 T 7 -169.4998843 -0.124679E-05 0.651E-03 1.90 1.4 T 8 -169.4998848 -0.421804E-06 0.247E-03 1.90 3.6 T 9 -169.4998848 -0.438911E-07 0.149E-03 1.90 6.0 T 10 -169.4998848 -0.146905E-07 0.138E-03 1.90 6.5 T 11 -169.4998848 -0.667183E-08 0.611E-04 1.90 14.6 T 12 -169.4998848 -0.998580E-08 0.301E-04 1.90 29.7 T SCC iter. ... 0 min, 0.206 sec gradient ... 0 min, 0.072 sec * total energy : -167.5075443 Eh change -0.1784772E-02 Eh gradient norm : 0.0134543 Eh/α predicted -0.1567636E-02 ( -12.17%) displ. norm : 0.4778904 α lambda -0.1979565E-02 maximum displ.: 0.1657013 α in ANC's #14, #25, #12, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -169.4945845 -0.169495E+03 0.676E-02 1.87 0.0 T 2 -169.4945679 0.165626E-04 0.103E-01 1.89 1.0 T 3 -169.4946170 -0.491442E-04 0.419E-02 1.88 1.0 T 4 -169.4946028 0.141941E-04 0.601E-02 1.88 1.0 T 5 -169.4946221 -0.193087E-04 0.129E-02 1.88 1.0 T 6 -169.4946232 -0.107097E-05 0.876E-03 1.88 1.0 T 7 -169.4946237 -0.509928E-06 0.320E-03 1.88 2.8 T 8 -169.4946238 -0.936879E-07 0.230E-03 1.89 3.9 T 9 -169.4946238 -0.144358E-07 0.143E-03 1.89 6.3 T 10 -169.4946239 -0.220496E-07 0.570E-04 1.89 15.7 T 11 -169.4946239 -0.318533E-08 0.623E-04 1.89 14.4 T SCC iter. ... 0 min, 0.196 sec gradient ... 0 min, 0.067 sec * total energy : -167.5091207 Eh change -0.1576406E-02 Eh gradient norm : 0.0126491 Eh/α predicted -0.1215831E-02 ( -22.87%) displ. norm : 0.6000994 α lambda -0.1927250E-02 maximum displ.: 0.2341958 α in ANC's #14, #25, #12, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -169.4871548 -0.169487E+03 0.878E-02 1.87 0.0 T 2 -169.4870846 0.701942E-04 0.161E-01 1.88 1.0 T 3 -169.4871882 -0.103607E-03 0.528E-02 1.88 1.0 T 4 -169.4871556 0.326027E-04 0.829E-02 1.87 1.0 T 5 -169.4871968 -0.412084E-04 0.715E-03 1.87 1.3 T 6 -169.4871980 -0.121147E-05 0.563E-03 1.88 1.6 T 7 -169.4871982 -0.197540E-06 0.330E-03 1.88 2.7 T 8 -169.4871983 -0.956051E-07 0.122E-03 1.88 7.3 T 9 -169.4871983 -0.126778E-07 0.136E-03 1.88 6.6 T 10 -169.4871983 -0.571737E-08 0.652E-04 1.88 13.7 T 11 -169.4871983 -0.435776E-08 0.358E-04 1.88 25.0 T SCC iter. ... 0 min, 0.191 sec gradient ... 0 min, 0.073 sec * total energy : -167.5106258 Eh change -0.1505129E-02 Eh gradient norm : 0.0133701 Eh/α predicted -0.1310649E-02 ( -12.92%) displ. norm : 0.5910406 α lambda -0.1495153E-02 maximum displ.: 0.2413524 α in ANC's #14, #25, #12, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -169.4847127 -0.169485E+03 0.734E-02 1.88 0.0 T 2 -169.4846962 0.165303E-04 0.898E-02 1.89 1.0 T 3 -169.4847333 -0.371242E-04 0.460E-02 1.88 1.0 T 4 -169.4847218 0.114967E-04 0.704E-02 1.88 1.0 T 5 -169.4847424 -0.205781E-04 0.642E-03 1.88 1.4 T 6 -169.4847435 -0.113779E-05 0.344E-03 1.88 2.6 T 7 -169.4847436 -0.956996E-07 0.424E-03 1.88 2.1 T 8 -169.4847437 -0.798767E-07 0.112E-03 1.88 8.0 T 9 -169.4847437 -0.250903E-07 0.837E-04 1.88 10.7 T 10 -169.4847437 -0.532080E-08 0.820E-04 1.88 10.9 T SCC iter. ... 0 min, 0.170 sec gradient ... 0 min, 0.069 sec * total energy : -167.5118292 Eh change -0.1203358E-02 Eh gradient norm : 0.0136002 Eh/α predicted -0.1008731E-02 ( -16.17%) displ. norm : 0.5688308 α lambda -0.1355609E-02 maximum displ.: 0.2328812 α in ANC's #14, #25, #12, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -169.4876486 -0.169488E+03 0.733E-02 1.90 0.0 T 2 -169.4875741 0.745176E-04 0.142E-01 1.90 1.0 T 3 -169.4876728 -0.987132E-04 0.441E-02 1.90 1.0 T 4 -169.4876639 0.887866E-05 0.546E-02 1.90 1.0 T 5 -169.4876783 -0.143746E-04 0.846E-03 1.90 1.1 T 6 -169.4876796 -0.125227E-05 0.363E-03 1.90 2.5 T 7 -169.4876796 -0.622070E-07 0.279E-03 1.90 3.2 T 8 -169.4876797 -0.449115E-07 0.113E-03 1.90 7.9 T 9 -169.4876797 -0.237122E-07 0.868E-04 1.90 10.3 T 10 -169.4876797 -0.619261E-08 0.636E-04 1.90 14.1 T SCC iter. ... 0 min, 0.168 sec gradient ... 0 min, 0.068 sec * total energy : -167.5129203 Eh change -0.1091101E-02 Eh gradient norm : 0.0113088 Eh/α predicted -0.8971229E-03 ( -17.78%) displ. norm : 0.5664596 α lambda -0.1253972E-02 maximum displ.: 0.2235469 α in ANC's #14, #18, #3, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -169.4926298 -0.169493E+03 0.912E-02 1.92 0.0 T 2 -169.4924581 0.171741E-03 0.216E-01 1.92 1.0 T 3 -169.4926666 -0.208546E-03 0.412E-02 1.92 1.0 T 4 -169.4926593 0.731807E-05 0.527E-02 1.92 1.0 T 5 -169.4926702 -0.108808E-04 0.134E-02 1.92 1.0 T 6 -169.4926724 -0.216013E-05 0.388E-03 1.92 2.3 T 7 -169.4926724 -0.572633E-07 0.269E-03 1.92 3.3 T 8 -169.4926725 -0.435394E-07 0.141E-03 1.92 6.4 T 9 -169.4926725 -0.128584E-07 0.113E-03 1.92 7.9 T 10 -169.4926725 -0.864725E-08 0.303E-04 1.92 29.6 T 11 -169.4926725 -0.264663E-09 0.198E-04 1.92 45.1 T SCC iter. ... 0 min, 0.189 sec gradient ... 0 min, 0.069 sec * total energy : -167.5139237 Eh change -0.1003415E-02 Eh gradient norm : 0.0098496 Eh/α predicted -0.8281814E-03 ( -17.46%) displ. norm : 0.5663580 α lambda -0.1022951E-02 maximum displ.: 0.2170418 α in ANC's #14, #3, #18, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -169.4960895 -0.169496E+03 0.111E-01 1.94 0.0 T 2 -169.4958238 0.265716E-03 0.272E-01 1.93 1.0 T 3 -169.4961446 -0.320792E-03 0.443E-02 1.93 1.0 T 4 -169.4961387 0.582912E-05 0.572E-02 1.93 1.0 T 5 -169.4961481 -0.932856E-05 0.175E-02 1.93 1.0 T 6 -169.4961519 -0.382150E-05 0.537E-03 1.93 1.7 T 7 -169.4961520 -0.144676E-06 0.236E-03 1.93 3.8 T 8 -169.4961521 -0.291042E-07 0.117E-03 1.93 7.7 T 9 -169.4961521 -0.145463E-07 0.427E-04 1.93 20.9 T 10 -169.4961521 -0.426607E-08 0.294E-04 1.93 30.4 T SCC iter. ... 0 min, 0.169 sec gradient ... 0 min, 0.071 sec * total energy : -167.5147002 Eh change -0.7764874E-03 Eh gradient norm : 0.0075841 Eh/α predicted -0.6755384E-03 ( -13.00%) displ. norm : 0.4885153 α lambda -0.6565704E-03 maximum displ.: 0.1727977 α in ANC's #14, #3, #8, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -169.4958361 -0.169496E+03 0.102E-01 1.93 0.0 T 2 -169.4956298 0.206306E-03 0.242E-01 1.93 1.0 T 3 -169.4958808 -0.250992E-03 0.390E-02 1.93 1.0 T 4 -169.4958759 0.481550E-05 0.496E-02 1.93 1.0 T 5 -169.4958831 -0.717805E-05 0.159E-02 1.93 1.0 T 6 -169.4958865 -0.341072E-05 0.469E-03 1.93 1.9 T 7 -169.4958866 -0.116128E-06 0.196E-03 1.93 4.6 T 8 -169.4958867 -0.146501E-07 0.109E-03 1.93 8.2 T 9 -169.4958867 -0.786696E-08 0.924E-04 1.93 9.7 T 10 -169.4958867 -0.532899E-08 0.223E-04 1.93 40.1 T SCC iter. ... 0 min, 0.166 sec gradient ... 0 min, 0.071 sec * total energy : -167.5151823 Eh change -0.4820643E-03 Eh gradient norm : 0.0085954 Eh/α predicted -0.4066341E-03 ( -15.65%) displ. norm : 0.4338712 α lambda -0.5064221E-03 maximum displ.: 0.1502784 α in ANC's #3, #14, #8, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -169.4972675 -0.169497E+03 0.860E-02 1.92 0.0 T 2 -169.4971476 0.119956E-03 0.198E-01 1.92 1.0 T 3 -169.4973135 -0.165985E-03 0.328E-02 1.92 1.0 T 4 -169.4973122 0.137500E-05 0.371E-02 1.92 1.0 T 5 -169.4973160 -0.387830E-05 0.126E-02 1.92 1.0 T 6 -169.4973178 -0.178762E-05 0.618E-03 1.92 1.4 T 7 -169.4973180 -0.213210E-06 0.216E-03 1.92 4.1 T 8 -169.4973181 -0.415753E-07 0.107E-03 1.92 8.4 T 9 -169.4973181 -0.498693E-08 0.946E-04 1.92 9.5 T 10 -169.4973181 -0.596796E-08 0.213E-04 1.92 42.0 T SCC iter. ... 0 min, 0.180 sec gradient ... 0 min, 0.068 sec * total energy : -167.5154959 Eh change -0.3136787E-03 Eh gradient norm : 0.0085367 Eh/α predicted -0.3008778E-03 ( -4.08%) displ. norm : 0.4808412 α lambda -0.4905958E-03 maximum displ.: 0.1620387 α in ANC's #14, #3, #8, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -169.4903171 -0.169490E+03 0.696E-02 1.91 0.0 T 2 -169.4903082 0.891235E-05 0.102E-01 1.91 1.0 T 3 -169.4903498 -0.416170E-04 0.411E-02 1.91 1.0 T 4 -169.4903456 0.426184E-05 0.405E-02 1.91 1.0 T 5 -169.4903539 -0.835574E-05 0.132E-02 1.91 1.0 T 6 -169.4903559 -0.196761E-05 0.516E-03 1.91 1.7 T 7 -169.4903561 -0.163291E-06 0.255E-03 1.91 3.5 T 8 -169.4903561 -0.258115E-07 0.150E-03 1.91 6.0 T 9 -169.4903561 -0.232615E-07 0.106E-03 1.91 8.4 T 10 -169.4903561 -0.491323E-08 0.441E-04 1.91 20.3 T 11 -169.4903561 -0.441398E-08 0.193E-04 1.91 46.3 T SCC iter. ... 0 min, 0.195 sec gradient ... 0 min, 0.068 sec * total energy : -167.5157141 Eh change -0.2181977E-03 Eh gradient norm : 0.0124977 Eh/α predicted -0.3020150E-03 ( 38.41%) displ. norm : 0.2250714 α lambda -0.4180095E-03 maximum displ.: 0.0801763 α in ANC's #25, #10, #3, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -169.4963831 -0.169496E+03 0.411E-02 1.90 0.0 T 2 -169.4963633 0.197395E-04 0.913E-02 1.90 1.0 T 3 -169.4963969 -0.335630E-04 0.157E-02 1.90 1.0 T 4 -169.4963961 0.782748E-06 0.146E-02 1.90 1.0 T 5 -169.4963972 -0.105252E-05 0.820E-03 1.90 1.1 T 6 -169.4963978 -0.601789E-06 0.223E-03 1.90 4.0 T 7 -169.4963978 -0.262029E-07 0.155E-03 1.90 5.8 T 8 -169.4963978 -0.181639E-07 0.628E-04 1.90 14.2 T 9 -169.4963978 -0.182962E-08 0.467E-04 1.90 19.1 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.072 sec * total energy : -167.5159418 Eh change -0.2276412E-03 Eh gradient norm : 0.0136148 Eh/α predicted -0.2195934E-03 ( -3.54%) displ. norm : 0.2823627 α lambda -0.4909774E-03 maximum displ.: 0.0927566 α in ANC's #3, #13, #7, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -169.4961071 -0.169496E+03 0.335E-02 1.90 0.0 T 2 -169.4961208 -0.137575E-04 0.428E-02 1.90 1.0 T 3 -169.4961292 -0.839432E-05 0.226E-02 1.90 1.0 T 4 -169.4961298 -0.602130E-06 0.164E-02 1.90 1.0 T 5 -169.4961305 -0.652325E-06 0.882E-03 1.90 1.0 T 6 -169.4961310 -0.562454E-06 0.389E-03 1.90 2.3 T 7 -169.4961311 -0.109009E-06 0.147E-03 1.90 6.1 T 8 -169.4961312 -0.163018E-07 0.723E-04 1.90 12.4 T 9 -169.4961312 -0.437512E-08 0.564E-04 1.90 15.9 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.068 sec * total energy : -167.5161862 Eh change -0.2444673E-03 Eh gradient norm : 0.0094538 Eh/α predicted -0.2650654E-03 ( 8.43%) displ. norm : 0.3310176 α lambda -0.3491778E-03 maximum displ.: 0.1157564 α in ANC's #3, #7, #13, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -169.4956149 -0.169496E+03 0.388E-02 1.89 0.0 T 2 -169.4956103 0.463709E-05 0.562E-02 1.89 1.0 T 3 -169.4956227 -0.123609E-04 0.219E-02 1.89 1.0 T 4 -169.4956211 0.157980E-05 0.217E-02 1.89 1.0 T 5 -169.4956237 -0.262823E-05 0.545E-03 1.89 1.6 T 6 -169.4956240 -0.277894E-06 0.285E-03 1.89 3.1 T 7 -169.4956240 -0.297018E-07 0.134E-03 1.89 6.7 T 8 -169.4956240 -0.136943E-07 0.705E-04 1.89 12.7 T 9 -169.4956240 -0.184431E-08 0.590E-04 1.89 15.1 T SCC iter. ... 0 min, 0.153 sec gradient ... 0 min, 0.068 sec * total energy : -167.5164177 Eh change -0.2314722E-03 Eh gradient norm : 0.0080463 Eh/α predicted -0.1937196E-03 ( -16.31%) displ. norm : 0.4109720 α lambda -0.3586093E-03 maximum displ.: 0.1443980 α in ANC's #3, #7, #9, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -169.4922523 -0.169492E+03 0.514E-02 1.88 0.0 T 2 -169.4922505 0.178307E-05 0.806E-02 1.89 1.0 T 3 -169.4922748 -0.243188E-04 0.278E-02 1.89 1.0 T 4 -169.4922729 0.193831E-05 0.250E-02 1.89 1.0 T 5 -169.4922761 -0.325498E-05 0.935E-03 1.88 1.0 T 6 -169.4922769 -0.719293E-06 0.419E-03 1.89 2.1 T 7 -169.4922770 -0.122644E-06 0.140E-03 1.89 6.4 T 8 -169.4922770 -0.497636E-09 0.102E-03 1.89 8.8 T 9 -169.4922770 -0.187786E-07 0.501E-04 1.89 17.9 T 10 -169.4922770 -0.197028E-08 0.324E-04 1.89 27.6 T SCC iter. ... 0 min, 0.177 sec gradient ... 0 min, 0.070 sec * total energy : -167.5166314 Eh change -0.2136474E-03 Eh gradient norm : 0.0113650 Eh/α predicted -0.2095905E-03 ( -1.90%) displ. norm : 0.3064019 α lambda -0.3172780E-03 maximum displ.: 0.1070996 α in ANC's #7, #6, #3, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -169.4952669 -0.169495E+03 0.392E-02 1.89 0.0 T 2 -169.4952599 0.704572E-05 0.678E-02 1.89 1.0 T 3 -169.4952766 -0.167056E-04 0.171E-02 1.89 1.0 T 4 -169.4952753 0.124695E-05 0.199E-02 1.89 1.0 T 5 -169.4952768 -0.145817E-05 0.730E-03 1.89 1.2 T 6 -169.4952773 -0.516939E-06 0.323E-03 1.89 2.8 T 7 -169.4952774 -0.643304E-07 0.840E-04 1.89 10.6 T 8 -169.4952774 -0.551441E-08 0.743E-04 1.89 12.0 T SCC iter. ... 0 min, 0.139 sec gradient ... 0 min, 0.073 sec * total energy : -167.5168446 Eh change -0.2132300E-03 Eh gradient norm : 0.0099852 Eh/α predicted -0.1735366E-03 ( -18.62%) displ. norm : 0.4195621 α lambda -0.3085058E-03 maximum displ.: 0.1581213 α in ANC's #7, #3, #9, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -169.4949005 -0.169495E+03 0.488E-02 1.89 0.0 T 2 -169.4948804 0.201000E-04 0.932E-02 1.89 1.0 T 3 -169.4949096 -0.292303E-04 0.206E-02 1.89 1.0 T 4 -169.4949070 0.265696E-05 0.271E-02 1.89 1.0 T 5 -169.4949104 -0.342187E-05 0.500E-03 1.89 1.8 T 6 -169.4949105 -0.130289E-06 0.380E-03 1.89 2.4 T 7 -169.4949106 -0.914470E-07 0.946E-04 1.89 9.5 T 8 -169.4949106 -0.685961E-08 0.809E-04 1.89 11.1 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.070 sec * total energy : -167.5170664 Eh change -0.2217575E-03 Eh gradient norm : 0.0053422 Eh/α predicted -0.1814084E-03 ( -18.20%) displ. norm : 0.4460603 α lambda -0.2626216E-03 maximum displ.: 0.1693737 α in ANC's #3, #7, #6, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -169.4944514 -0.169494E+03 0.395E-02 1.89 0.0 T 2 -169.4944491 0.235127E-05 0.473E-02 1.90 1.0 T 3 -169.4944557 -0.666430E-05 0.224E-02 1.89 1.0 T 4 -169.4944553 0.422672E-06 0.145E-02 1.89 1.0 T 5 -169.4944569 -0.162276E-05 0.413E-03 1.89 2.2 T 6 -169.4944571 -0.201878E-06 0.132E-03 1.89 6.8 T 7 -169.4944571 -0.178993E-07 0.114E-03 1.89 7.8 T 8 -169.4944571 -0.139261E-08 0.510E-04 1.89 17.5 T 9 -169.4944571 -0.461142E-08 0.358E-04 1.89 25.0 T SCC iter. ... 0 min, 0.154 sec gradient ... 0 min, 0.070 sec * total energy : -167.5172711 Eh change -0.2047732E-03 Eh gradient norm : 0.0046286 Eh/α predicted -0.1574426E-03 ( -23.11%) displ. norm : 0.4855629 α lambda -0.2449023E-03 maximum displ.: 0.1852149 α in ANC's #3, #7, #6, ... * RMSD in coord.: 0.5888551 α energy gain -0.2927982E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9762018031036865E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010032 0.010129 0.010171 0.010271 0.010302 0.010338 0.010351 0.010508 0.010550 0.010664 0.010795 Highest eigenvalues 2.151555 2.161201 2.165999 2.503109 2.509682 2.527050 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -169.4947712 -0.169495E+03 0.495E-02 1.89 0.0 T 2 -169.4947560 0.152472E-04 0.768E-02 1.90 1.0 T 3 -169.4947787 -0.227723E-04 0.248E-02 1.90 1.0 T 4 -169.4947765 0.226124E-05 0.299E-02 1.90 1.0 T 5 -169.4947801 -0.360931E-05 0.634E-03 1.90 1.4 T 6 -169.4947804 -0.325402E-06 0.379E-03 1.90 2.4 T 7 -169.4947805 -0.791063E-07 0.114E-03 1.90 7.8 T 8 -169.4947805 -0.129511E-07 0.597E-04 1.90 15.0 T 9 -169.4947805 -0.434920E-08 0.568E-04 1.90 15.7 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.071 sec * total energy : -167.5174555 Eh change -0.1843304E-03 Eh gradient norm : 0.0046918 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0573927 α lambda -0.7334506E-04 maximum displ.: 0.0244702 α in ANC's #12, #7, #51, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -169.4962419 -0.169496E+03 0.135E-02 1.90 0.0 T 2 -169.4962391 0.279157E-05 0.307E-02 1.90 1.0 T 3 -169.4962427 -0.363072E-05 0.439E-03 1.90 2.0 T 4 -169.4962426 0.100015E-06 0.561E-03 1.90 1.6 T 5 -169.4962427 -0.135760E-06 0.127E-03 1.90 7.0 T 6 -169.4962427 -0.176327E-07 0.777E-04 1.90 11.5 T 7 -169.4962427 -0.331718E-08 0.203E-04 1.90 44.0 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.072 sec * total energy : -167.5175194 Eh change -0.6394254E-04 Eh gradient norm : 0.0022798 Eh/α predicted -0.3864714E-04 ( -39.56%) displ. norm : 0.1817130 α lambda -0.1517245E-03 maximum displ.: 0.0843756 α in ANC's #12, #7, #16, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -169.4981469 -0.169498E+03 0.366E-02 1.91 0.0 T 2 -169.4981263 0.206448E-04 0.830E-02 1.91 1.0 T 3 -169.4981525 -0.261967E-04 0.122E-02 1.91 1.0 T 4 -169.4981520 0.523003E-06 0.148E-02 1.91 1.0 T 5 -169.4981528 -0.822565E-06 0.342E-03 1.91 2.6 T 6 -169.4981529 -0.140125E-06 0.219E-03 1.91 4.1 T 7 -169.4981530 -0.281321E-07 0.607E-04 1.91 14.7 T 8 -169.4981530 -0.632943E-08 0.373E-04 1.91 24.0 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.070 sec * total energy : -167.5176185 Eh change -0.9908191E-04 Eh gradient norm : 0.0031527 Eh/α predicted -0.7836821E-04 ( -20.91%) displ. norm : 0.1505119 α lambda -0.6654618E-04 maximum displ.: 0.0743555 α in ANC's #12, #7, #1, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -169.4982336 -0.169498E+03 0.248E-02 1.91 0.0 T 2 -169.4982241 0.947650E-05 0.558E-02 1.91 1.0 T 3 -169.4982362 -0.120669E-04 0.869E-03 1.91 1.0 T 4 -169.4982359 0.272241E-06 0.107E-02 1.91 1.0 T 5 -169.4982363 -0.410020E-06 0.250E-03 1.91 3.6 T 6 -169.4982364 -0.904205E-07 0.147E-03 1.91 6.1 T 7 -169.4982364 -0.128170E-07 0.461E-04 1.91 19.4 T 8 -169.4982364 -0.320011E-08 0.268E-04 1.91 33.4 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.073 sec * total energy : -167.5176740 Eh change -0.5555398E-04 Eh gradient norm : 0.0039204 Eh/α predicted -0.3426586E-04 ( -38.32%) displ. norm : 0.2847026 α lambda -0.1222759E-03 maximum displ.: 0.1386628 α in ANC's #12, #7, #1, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -169.4974633 -0.169497E+03 0.431E-02 1.92 0.0 T 2 -169.4974345 0.288327E-04 0.953E-02 1.92 1.0 T 3 -169.4974710 -0.365171E-04 0.162E-02 1.92 1.0 T 4 -169.4974704 0.555279E-06 0.193E-02 1.92 1.0 T 5 -169.4974715 -0.101872E-05 0.514E-03 1.92 1.7 T 6 -169.4974718 -0.378638E-06 0.277E-03 1.92 3.2 T 7 -169.4974719 -0.443398E-07 0.729E-04 1.92 12.3 T 8 -169.4974719 -0.943058E-08 0.404E-04 1.92 22.1 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.076 sec * total energy : -167.5177741 Eh change -0.1000465E-03 Eh gradient norm : 0.0035979 Eh/α predicted -0.6609469E-04 ( -33.94%) displ. norm : 0.3902032 α lambda -0.1512142E-03 maximum displ.: 0.1912318 α in ANC's #12, #7, #1, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -169.4960400 -0.169496E+03 0.502E-02 1.92 0.0 T 2 -169.4960070 0.330319E-04 0.103E-01 1.93 1.0 T 3 -169.4960500 -0.430211E-04 0.217E-02 1.93 1.0 T 4 -169.4960487 0.129782E-05 0.271E-02 1.93 1.0 T 5 -169.4960509 -0.214677E-05 0.689E-03 1.93 1.3 T 6 -169.4960516 -0.685476E-06 0.334E-03 1.93 2.7 T 7 -169.4960516 -0.603586E-07 0.991E-04 1.93 9.0 T 8 -169.4960516 -0.140221E-07 0.490E-04 1.93 18.3 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.075 sec * total energy : -167.5178933 Eh change -0.1192415E-03 Eh gradient norm : 0.0034746 Eh/α predicted -0.8712906E-04 ( -26.93%) displ. norm : 0.3999720 α lambda -0.1440542E-03 maximum displ.: 0.1975093 α in ANC's #12, #7, #1, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -169.4952707 -0.169495E+03 0.511E-02 1.93 0.0 T 2 -169.4952334 0.373187E-04 0.105E-01 1.94 1.0 T 3 -169.4952808 -0.473544E-04 0.223E-02 1.94 1.0 T 4 -169.4952795 0.122041E-05 0.282E-02 1.94 1.0 T 5 -169.4952816 -0.203092E-05 0.771E-03 1.94 1.2 T 6 -169.4952825 -0.903006E-06 0.313E-03 1.94 2.9 T 7 -169.4952825 -0.587704E-07 0.858E-04 1.94 10.4 T 8 -169.4952825 -0.751638E-08 0.532E-04 1.94 16.8 T SCC iter. ... 0 min, 0.138 sec gradient ... 0 min, 0.074 sec * total energy : -167.5180083 Eh change -0.1150021E-03 Eh gradient norm : 0.0041546 Eh/α predicted -0.8355319E-04 ( -27.35%) displ. norm : 0.3999973 α lambda -0.1555935E-03 maximum displ.: 0.1987991 α in ANC's #12, #7, #1, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -169.4957940 -0.169496E+03 0.427E-02 1.94 0.0 T 2 -169.4957773 0.166303E-04 0.748E-02 1.95 1.0 T 3 -169.4958004 -0.230992E-04 0.200E-02 1.95 1.0 T 4 -169.4957973 0.318865E-05 0.310E-02 1.95 1.0 T 5 -169.4958011 -0.386017E-05 0.642E-03 1.95 1.4 T 6 -169.4958018 -0.648616E-06 0.288E-03 1.95 3.1 T 7 -169.4958018 -0.421215E-07 0.101E-03 1.95 8.9 T 8 -169.4958018 -0.885743E-08 0.572E-04 1.95 15.6 T 9 -169.4958018 -0.773741E-08 0.298E-04 1.95 30.0 T SCC iter. ... 0 min, 0.154 sec gradient ... 0 min, 0.071 sec * total energy : -167.5181322 Eh change -0.1238235E-03 Eh gradient norm : 0.0045660 Eh/α predicted -0.9029207E-04 ( -27.08%) displ. norm : 0.4090287 α lambda -0.1648209E-03 maximum displ.: 0.2039575 α in ANC's #12, #1, #7, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -169.4970968 -0.169497E+03 0.445E-02 1.96 0.0 T 2 -169.4970763 0.204272E-04 0.803E-02 1.96 1.0 T 3 -169.4971035 -0.271558E-04 0.209E-02 1.96 1.0 T 4 -169.4971001 0.336676E-05 0.331E-02 1.96 1.0 T 5 -169.4971042 -0.410493E-05 0.695E-03 1.96 1.3 T 6 -169.4971049 -0.705074E-06 0.295E-03 1.96 3.0 T 7 -169.4971050 -0.514209E-07 0.893E-04 1.96 10.0 T 8 -169.4971050 -0.455915E-08 0.703E-04 1.96 12.7 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.075 sec * total energy : -167.5182639 Eh change -0.1317909E-03 Eh gradient norm : 0.0042214 Eh/α predicted -0.9620094E-04 ( -27.00%) displ. norm : 0.4566593 α lambda -0.1742128E-03 maximum displ.: 0.2276937 α in ANC's #12, #1, #7, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -169.4977917 -0.169498E+03 0.413E-02 1.97 0.0 T 2 -169.4977845 0.719255E-05 0.598E-02 1.97 1.0 T 3 -169.4977965 -0.120511E-04 0.209E-02 1.97 1.0 T 4 -169.4977959 0.691724E-06 0.148E-02 1.97 1.0 T 5 -169.4977975 -0.159925E-05 0.387E-03 1.97 2.3 T 6 -169.4977976 -0.133508E-06 0.218E-03 1.97 4.1 T 7 -169.4977976 -0.387379E-07 0.193E-03 1.97 4.6 T 8 -169.4977976 -0.109951E-07 0.545E-04 1.97 16.4 T 9 -169.4977976 -0.722287E-08 0.339E-04 1.97 26.4 T SCC iter. ... 0 min, 0.159 sec gradient ... 0 min, 0.072 sec * total energy : -167.5184051 Eh change -0.1411583E-03 Eh gradient norm : 0.0035313 Eh/α predicted -0.1052879E-03 ( -25.41%) displ. norm : 0.4797030 α lambda -0.1791459E-03 maximum displ.: 0.2358783 α in ANC's #12, #1, #7, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -169.4983647 -0.169498E+03 0.421E-02 1.98 0.0 T 2 -169.4983556 0.909022E-05 0.617E-02 1.98 1.0 T 3 -169.4983686 -0.130268E-04 0.231E-02 1.98 1.0 T 4 -169.4983644 0.420759E-05 0.342E-02 1.98 1.0 T 5 -169.4983698 -0.543257E-05 0.586E-03 1.98 1.5 T 6 -169.4983701 -0.307906E-06 0.307E-03 1.98 2.9 T 7 -169.4983702 -0.431931E-07 0.859E-04 1.98 10.4 T 8 -169.4983702 -0.670730E-08 0.672E-04 1.98 13.3 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.072 sec * total energy : -167.5185498 Eh change -0.1447362E-03 Eh gradient norm : 0.0035805 Eh/α predicted -0.1101862E-03 ( -23.87%) displ. norm : 0.5109407 α lambda -0.1706477E-03 maximum displ.: 0.2472490 α in ANC's #12, #1, #7, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -169.4977242 -0.169498E+03 0.398E-02 1.99 0.0 T 2 -169.4977195 0.474311E-05 0.516E-02 1.99 1.0 T 3 -169.4977263 -0.678335E-05 0.270E-02 1.99 1.0 T 4 -169.4977243 0.192518E-05 0.313E-02 1.99 1.0 T 5 -169.4977281 -0.380209E-05 0.430E-03 1.99 2.1 T 6 -169.4977282 -0.804136E-07 0.351E-03 1.99 2.6 T 7 -169.4977283 -0.764095E-07 0.661E-04 1.99 13.5 T 8 -169.4977283 -0.158749E-08 0.452E-04 1.99 19.8 T SCC iter. ... 0 min, 0.135 sec gradient ... 0 min, 0.075 sec * total energy : -167.5186903 Eh change -0.1404480E-03 Eh gradient norm : 0.0039912 Eh/α predicted -0.1076016E-03 ( -23.39%) displ. norm : 0.4996506 α lambda -0.1728364E-03 maximum displ.: 0.2391357 α in ANC's #1, #12, #7, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -169.4986215 -0.169499E+03 0.356E-02 2.00 0.0 T 2 -169.4986180 0.349483E-05 0.443E-02 2.00 1.0 T 3 -169.4986224 -0.440822E-05 0.270E-02 2.00 1.0 T 4 -169.4986215 0.936472E-06 0.262E-02 2.00 1.0 T 5 -169.4986245 -0.302964E-05 0.259E-03 2.00 3.5 T 6 -169.4986246 -0.564789E-07 0.279E-03 2.00 3.2 T 7 -169.4986246 -0.447851E-07 0.820E-04 2.00 10.9 T 8 -169.4986246 -0.631530E-08 0.456E-04 2.00 19.6 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.074 sec * total energy : -167.5188242 Eh change -0.1338927E-03 Eh gradient norm : 0.0037440 Eh/α predicted -0.1080134E-03 ( -19.33%) displ. norm : 0.5366941 α lambda -0.1508929E-03 maximum displ.: 0.2537550 α in ANC's #1, #12, #7, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -169.4949773 -0.169495E+03 0.398E-02 2.00 0.0 T 2 -169.4949738 0.345680E-05 0.475E-02 2.00 1.0 T 3 -169.4949782 -0.439543E-05 0.299E-02 2.00 1.0 T 4 -169.4949765 0.173190E-05 0.307E-02 2.00 1.0 T 5 -169.4949806 -0.414499E-05 0.370E-03 2.00 2.4 T 6 -169.4949807 -0.103768E-06 0.310E-03 2.00 2.9 T 7 -169.4949808 -0.589596E-07 0.789E-04 2.00 11.3 T 8 -169.4949808 -0.551634E-08 0.475E-04 2.00 18.8 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.072 sec * total energy : -167.5189291 Eh change -0.1049333E-03 Eh gradient norm : 0.0051269 Eh/α predicted -0.9717844E-04 ( -7.39%) displ. norm : 0.3960657 α lambda -0.2014007E-03 maximum displ.: 0.2104579 α in ANC's #1, #7, #12, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -169.4992795 -0.169499E+03 0.542E-02 2.00 0.0 T 2 -169.4992074 0.721327E-04 0.141E-01 1.99 1.0 T 3 -169.4992911 -0.837089E-04 0.192E-02 1.99 1.0 T 4 -169.4992897 0.136942E-05 0.246E-02 1.99 1.0 T 5 -169.4992917 -0.195262E-05 0.708E-03 1.99 1.3 T 6 -169.4992923 -0.622795E-06 0.253E-03 1.99 3.5 T 7 -169.4992923 -0.311154E-07 0.960E-04 1.99 9.3 T 8 -169.4992923 -0.712467E-08 0.551E-04 1.99 16.2 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.075 sec * total energy : -167.5190487 Eh change -0.1195706E-03 Eh gradient norm : 0.0043551 Eh/α predicted -0.1164975E-03 ( -2.57%) displ. norm : 0.4057761 α lambda -0.1242934E-03 maximum displ.: 0.2096545 α in ANC's #1, #7, #12, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -169.4975686 -0.169498E+03 0.309E-02 2.00 0.0 T 2 -169.4975613 0.737097E-05 0.512E-02 2.00 1.0 T 3 -169.4975697 -0.841622E-05 0.187E-02 2.00 1.0 T 4 -169.4975676 0.210075E-05 0.203E-02 2.00 1.0 T 5 -169.4975705 -0.292459E-05 0.184E-03 2.00 4.9 T 6 -169.4975706 -0.625793E-07 0.882E-04 2.00 10.1 T 7 -169.4975706 -0.761827E-08 0.814E-04 2.00 11.0 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.072 sec * total energy : -167.5191516 Eh change -0.1028774E-03 Eh gradient norm : 0.0041897 Eh/α predicted -0.7239576E-04 ( -29.63%) displ. norm : 0.4011404 α lambda -0.1794855E-03 maximum displ.: 0.2202631 α in ANC's #1, #7, #10, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -169.4975470 -0.169498E+03 0.387E-02 2.00 0.0 T 2 -169.4975228 0.242171E-04 0.859E-02 2.00 1.0 T 3 -169.4975506 -0.278700E-04 0.176E-02 2.00 1.0 T 4 -169.4975478 0.285537E-05 0.245E-02 2.00 1.0 T 5 -169.4975513 -0.350266E-05 0.226E-03 2.00 4.0 T 6 -169.4975514 -0.670901E-07 0.198E-03 2.00 4.5 T 7 -169.4975514 -0.234072E-07 0.578E-04 2.00 15.5 T 8 -169.4975514 -0.256045E-08 0.377E-04 2.00 23.8 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.073 sec * total energy : -167.5192889 Eh change -0.1373749E-03 Eh gradient norm : 0.0036913 Eh/α predicted -0.1041870E-03 ( -24.16%) displ. norm : 0.4213125 α lambda -0.1445076E-03 maximum displ.: 0.2385136 α in ANC's #1, #7, #10, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -169.4974203 -0.169497E+03 0.497E-02 2.00 0.0 T 2 -169.4973599 0.604515E-04 0.129E-01 2.00 1.0 T 3 -169.4974278 -0.679841E-04 0.177E-02 2.00 1.0 T 4 -169.4974257 0.218387E-05 0.245E-02 2.00 1.0 T 5 -169.4974284 -0.277831E-05 0.313E-03 2.00 2.9 T 6 -169.4974285 -0.662581E-07 0.215E-03 2.00 4.2 T 7 -169.4974285 -0.269382E-07 0.619E-04 2.00 14.4 T 8 -169.4974285 -0.355902E-08 0.531E-04 2.00 16.9 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.075 sec * total energy : -167.5193950 Eh change -0.1060255E-03 Eh gradient norm : 0.0037969 Eh/α predicted -0.8508172E-04 ( -19.75%) displ. norm : 0.3767167 α lambda -0.1129587E-03 maximum displ.: 0.2194418 α in ANC's #1, #7, #10, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -169.4973658 -0.169497E+03 0.363E-02 2.00 0.0 T 2 -169.4973399 0.258520E-04 0.854E-02 2.00 1.0 T 3 -169.4973693 -0.293505E-04 0.153E-02 2.00 1.0 T 4 -169.4973675 0.177487E-05 0.194E-02 2.00 1.0 T 5 -169.4973697 -0.220010E-05 0.240E-03 2.00 3.7 T 6 -169.4973697 -0.540796E-07 0.165E-03 2.00 5.4 T 7 -169.4973697 -0.120299E-07 0.559E-04 2.00 16.0 T 8 -169.4973697 -0.262179E-08 0.307E-04 2.00 29.2 T SCC iter. ... 0 min, 0.133 sec gradient ... 0 min, 0.074 sec * total energy : -167.5194816 Eh change -0.8662778E-04 Eh gradient norm : 0.0037580 Eh/α predicted -0.6449493E-04 ( -25.55%) displ. norm : 0.3705350 α lambda -0.1245513E-03 maximum displ.: 0.2236803 α in ANC's #1, #7, #2, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -169.4989761 -0.169499E+03 0.330E-02 2.00 0.0 T 2 -169.4989570 0.191229E-04 0.746E-02 2.00 1.0 T 3 -169.4989793 -0.223456E-04 0.143E-02 2.00 1.0 T 4 -169.4989781 0.128287E-05 0.150E-02 2.00 1.0 T 5 -169.4989797 -0.160411E-05 0.214E-03 2.00 4.2 T 6 -169.4989797 -0.650350E-07 0.145E-03 2.00 6.2 T 7 -169.4989797 -0.112504E-07 0.640E-04 2.00 14.0 T 8 -169.4989797 -0.329194E-08 0.324E-04 2.00 27.6 T SCC iter. ... 0 min, 0.138 sec gradient ... 0 min, 0.079 sec * total energy : -167.5195807 Eh change -0.9913695E-04 Eh gradient norm : 0.0031795 Eh/α predicted -0.7083141E-04 ( -28.55%) displ. norm : 0.4580691 α lambda -0.1424320E-03 maximum displ.: 0.2796533 α in ANC's #1, #7, #2, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -169.4984440 -0.169498E+03 0.371E-02 2.00 0.0 T 2 -169.4984308 0.131157E-04 0.678E-02 2.00 1.0 T 3 -169.4984473 -0.164065E-04 0.198E-02 2.00 1.0 T 4 -169.4984446 0.267638E-05 0.279E-02 2.00 1.0 T 5 -169.4984480 -0.344733E-05 0.287E-03 2.00 3.1 T 6 -169.4984482 -0.131161E-06 0.230E-03 2.00 3.9 T 7 -169.4984482 -0.321549E-07 0.672E-04 2.00 13.3 T 8 -169.4984482 -0.557256E-08 0.354E-04 2.00 25.2 T SCC iter. ... 0 min, 0.133 sec gradient ... 0 min, 0.071 sec * total energy : -167.5196962 Eh change -0.1154344E-03 Eh gradient norm : 0.0038709 Eh/α predicted -0.8615995E-04 ( -25.36%) displ. norm : 0.4507120 α lambda -0.1568324E-03 maximum displ.: 0.2889197 α in ANC's #1, #2, #7, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -169.5001187 -0.169500E+03 0.387E-02 2.00 0.0 T 2 -169.5001082 0.105090E-04 0.630E-02 2.01 1.0 T 3 -169.5001230 -0.147532E-04 0.176E-02 2.00 1.0 T 4 -169.5001213 0.171523E-05 0.193E-02 2.00 1.0 T 5 -169.5001234 -0.216844E-05 0.552E-03 2.01 1.6 T 6 -169.5001236 -0.192160E-06 0.299E-03 2.01 3.0 T 7 -169.5001237 -0.404725E-07 0.618E-04 2.01 14.5 T 8 -169.5001237 -0.873388E-08 0.379E-04 2.01 23.6 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.071 sec * total energy : -167.5198180 Eh change -0.1218804E-03 Eh gradient norm : 0.0041536 Eh/α predicted -0.9434698E-04 ( -22.59%) displ. norm : 0.4778592 α lambda -0.1509602E-03 maximum displ.: 0.3079644 α in ANC's #1, #2, #7, ... * RMSD in coord.: 0.6838071 α energy gain -0.2546910E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9782150936731477E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010042 0.010066 0.010144 0.010161 0.010287 0.010305 0.010368 0.010445 0.010484 0.010639 0.010743 Highest eigenvalues 2.162582 2.165785 2.186967 2.498063 2.521774 2.530216 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -169.4992275 -0.169499E+03 0.437E-02 2.01 0.0 T 2 -169.4992114 0.160430E-04 0.735E-02 2.01 1.0 T 3 -169.4992324 -0.209643E-04 0.198E-02 2.01 1.0 T 4 -169.4992288 0.359800E-05 0.299E-02 2.01 1.0 T 5 -169.4992330 -0.420553E-05 0.620E-03 2.01 1.4 T 6 -169.4992333 -0.311905E-06 0.287E-03 2.01 3.1 T 7 -169.4992333 -0.427567E-07 0.694E-04 2.01 12.9 T 8 -169.4992333 -0.985065E-08 0.533E-04 2.01 16.8 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.074 sec * total energy : -167.5199471 Eh change -0.1291108E-03 Eh gradient norm : 0.0043594 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0561943 α lambda -0.7638009E-04 maximum displ.: 0.0229847 α in ANC's #1, #24, #29, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -169.4999681 -0.169500E+03 0.116E-02 2.01 0.0 T 2 -169.4999656 0.257122E-05 0.268E-02 2.01 1.0 T 3 -169.4999688 -0.325189E-05 0.552E-03 2.01 1.6 T 4 -169.4999687 0.105397E-06 0.633E-03 2.01 1.4 T 5 -169.4999689 -0.176018E-06 0.145E-03 2.01 6.2 T 6 -169.4999689 -0.177457E-07 0.107E-03 2.01 8.4 T 7 -169.4999689 -0.759454E-08 0.260E-04 2.01 34.4 T 8 -169.4999689 -0.478678E-09 0.206E-04 2.01 43.4 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.069 sec * total energy : -167.5200085 Eh change -0.6139106E-04 Eh gradient norm : 0.0021159 Eh/α predicted -0.3834621E-04 ( -37.54%) displ. norm : 0.1449051 α lambda -0.1129927E-03 maximum displ.: 0.0648347 α in ANC's #1, #24, #29, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -169.5002735 -0.169500E+03 0.244E-02 2.02 0.0 T 2 -169.5002649 0.857162E-05 0.499E-02 2.02 1.0 T 3 -169.5002761 -0.111476E-04 0.131E-02 2.02 1.0 T 4 -169.5002756 0.542212E-06 0.153E-02 2.01 1.0 T 5 -169.5002765 -0.995555E-06 0.329E-03 2.01 2.7 T 6 -169.5002766 -0.982351E-07 0.245E-03 2.01 3.7 T 7 -169.5002767 -0.371599E-07 0.629E-04 2.01 14.2 T 8 -169.5002767 -0.237992E-08 0.596E-04 2.01 15.0 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.070 sec * total energy : -167.5200810 Eh change -0.7247185E-04 Eh gradient norm : 0.0021903 Eh/α predicted -0.5768300E-04 ( -20.41%) displ. norm : 0.1191538 α lambda -0.4890345E-04 maximum displ.: 0.0593678 α in ANC's #1, #19, #14, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -169.4999505 -0.169500E+03 0.319E-02 2.02 0.0 T 2 -169.4999192 0.313137E-04 0.898E-02 2.02 1.0 T 3 -169.4999547 -0.354752E-04 0.109E-02 2.02 1.0 T 4 -169.4999549 -0.234149E-06 0.846E-03 2.02 1.1 T 5 -169.4999550 -0.398774E-07 0.401E-03 2.02 2.2 T 6 -169.4999551 -0.182118E-06 0.175E-03 2.02 5.1 T 7 -169.4999552 -0.218546E-07 0.420E-04 2.02 21.3 T 8 -169.4999552 -0.133275E-08 0.447E-04 2.02 20.0 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.071 sec * total energy : -167.5201200 Eh change -0.3900316E-04 Eh gradient norm : 0.0027841 Eh/α predicted -0.2479931E-04 ( -36.42%) displ. norm : 0.2334505 α lambda -0.8744474E-04 maximum displ.: 0.1160491 α in ANC's #1, #19, #17, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -169.4989605 -0.169499E+03 0.482E-02 2.02 0.0 T 2 -169.4989062 0.542193E-04 0.122E-01 2.02 1.0 T 3 -169.4989686 -0.623446E-04 0.209E-02 2.02 1.0 T 4 -169.4989691 -0.496640E-06 0.176E-02 2.02 1.0 T 5 -169.4989698 -0.718407E-06 0.647E-03 2.02 1.4 T 6 -169.4989702 -0.444848E-06 0.306E-03 2.02 2.9 T 7 -169.4989703 -0.621871E-07 0.956E-04 2.02 9.4 T 8 -169.4989703 -0.600454E-08 0.903E-04 2.02 9.9 T SCC iter. ... 0 min, 0.145 sec gradient ... 0 min, 0.071 sec * total energy : -167.5201882 Eh change -0.6817017E-04 Eh gradient norm : 0.0028241 Eh/α predicted -0.4611041E-04 ( -32.36%) displ. norm : 0.2911578 α lambda -0.9955013E-04 maximum displ.: 0.1495112 α in ANC's #1, #17, #19, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -169.4979681 -0.169498E+03 0.696E-02 2.02 0.0 T 2 -169.4978255 0.142575E-03 0.195E-01 2.03 1.0 T 3 -169.4979858 -0.160352E-03 0.263E-02 2.02 1.0 T 4 -169.4979878 -0.190617E-05 0.174E-02 2.02 1.0 T 5 -169.4979876 0.133452E-06 0.922E-03 2.02 1.0 T 6 -169.4979886 -0.101468E-05 0.368E-03 2.02 2.4 T 7 -169.4979887 -0.106753E-06 0.897E-04 2.02 10.0 T 8 -169.4979888 -0.743239E-08 0.924E-04 2.02 9.7 T SCC iter. ... 0 min, 0.133 sec gradient ... 0 min, 0.071 sec * total energy : -167.5202639 Eh change -0.7572430E-04 Eh gradient norm : 0.0030420 Eh/α predicted -0.5399440E-04 ( -28.70%) displ. norm : 0.2844376 α lambda -0.9317973E-04 maximum displ.: 0.1521630 α in ANC's #1, #17, #14, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -169.4978349 -0.169498E+03 0.527E-02 2.02 0.0 T 2 -169.4977698 0.650498E-04 0.136E-01 2.03 1.0 T 3 -169.4978443 -0.744603E-04 0.230E-02 2.02 1.0 T 4 -169.4978451 -0.826017E-06 0.187E-02 2.02 1.0 T 5 -169.4978456 -0.554068E-06 0.750E-03 2.02 1.2 T 6 -169.4978464 -0.716473E-06 0.311E-03 2.02 2.9 T 7 -169.4978464 -0.679243E-07 0.955E-04 2.02 9.4 T 8 -169.4978464 -0.856144E-08 0.853E-04 2.02 10.5 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.073 sec * total energy : -167.5203373 Eh change -0.7342811E-04 Eh gradient norm : 0.0033963 Eh/α predicted -0.5035892E-04 ( -31.42%) displ. norm : 0.2861366 α lambda -0.9910345E-04 maximum displ.: 0.1604113 α in ANC's #1, #17, #6, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -169.4988129 -0.169499E+03 0.454E-02 2.02 0.0 T 2 -169.4987660 0.468266E-04 0.115E-01 2.03 1.0 T 3 -169.4988198 -0.538039E-04 0.203E-02 2.03 1.0 T 4 -169.4988202 -0.380949E-06 0.182E-02 2.02 1.0 T 5 -169.4988207 -0.510348E-06 0.684E-03 2.02 1.3 T 6 -169.4988214 -0.705412E-06 0.259E-03 2.02 3.5 T 7 -169.4988215 -0.503034E-07 0.748E-04 2.02 12.0 T 8 -169.4988215 -0.598246E-08 0.662E-04 2.02 13.5 T SCC iter. ... 0 min, 0.133 sec gradient ... 0 min, 0.068 sec * total energy : -167.5204156 Eh change -0.7821797E-04 Eh gradient norm : 0.0032298 Eh/α predicted -0.5361155E-04 ( -31.46%) displ. norm : 0.3223430 α lambda -0.9576463E-04 maximum displ.: 0.1855678 α in ANC's #1, #17, #6, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -169.4993259 -0.169499E+03 0.361E-02 2.02 0.0 T 2 -169.4993093 0.166803E-04 0.720E-02 2.03 1.0 T 3 -169.4993295 -0.202213E-04 0.193E-02 2.02 1.0 T 4 -169.4993270 0.246264E-05 0.277E-02 2.02 1.0 T 5 -169.4993301 -0.307485E-05 0.567E-03 2.02 1.6 T 6 -169.4993307 -0.606562E-06 0.209E-03 2.02 4.3 T 7 -169.4993307 -0.252301E-07 0.804E-04 2.02 11.1 T 8 -169.4993307 -0.645124E-08 0.572E-04 2.02 15.6 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.070 sec * total energy : -167.5204944 Eh change -0.7884947E-04 Eh gradient norm : 0.0029754 Eh/α predicted -0.5285785E-04 ( -32.96%) displ. norm : 0.3643366 α lambda -0.1048867E-03 maximum displ.: 0.2141778 α in ANC's #1, #17, #6, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -169.4995482 -0.169500E+03 0.316E-02 2.02 0.0 T 2 -169.4995435 0.474364E-05 0.421E-02 2.02 1.0 T 3 -169.4995498 -0.633944E-05 0.198E-02 2.02 1.0 T 4 -169.4995462 0.356096E-05 0.270E-02 2.02 1.0 T 5 -169.4995504 -0.420692E-05 0.412E-03 2.02 2.2 T 6 -169.4995509 -0.500156E-06 0.147E-03 2.02 6.1 T 7 -169.4995510 -0.696829E-08 0.897E-04 2.02 10.0 T 8 -169.4995510 -0.553581E-08 0.402E-04 2.02 22.2 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.070 sec * total energy : -167.5205827 Eh change -0.8830224E-04 Eh gradient norm : 0.0026912 Eh/α predicted -0.5940426E-04 ( -32.73%) displ. norm : 0.4169685 α lambda -0.1187605E-03 maximum displ.: 0.2493188 α in ANC's #1, #17, #6, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -169.4993165 -0.169499E+03 0.346E-02 2.02 0.0 T 2 -169.4993062 0.103597E-04 0.541E-02 2.02 1.0 T 3 -169.4993177 -0.115375E-04 0.237E-02 2.02 1.0 T 4 -169.4993150 0.268896E-05 0.241E-02 2.01 1.0 T 5 -169.4993189 -0.389581E-05 0.311E-03 2.02 2.9 T 6 -169.4993192 -0.306258E-06 0.187E-03 2.02 4.8 T 7 -169.4993193 -0.248106E-07 0.789E-04 2.02 11.3 T 8 -169.4993193 -0.178179E-08 0.433E-04 2.02 20.6 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.074 sec * total energy : -167.5206829 Eh change -0.1002050E-03 Eh gradient norm : 0.0026324 Eh/α predicted -0.6970374E-04 ( -30.44%) displ. norm : 0.4422070 α lambda -0.1252225E-03 maximum displ.: 0.2698730 α in ANC's #1, #17, #2, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -169.4992599 -0.169499E+03 0.460E-02 2.01 0.0 T 2 -169.4992115 0.484175E-04 0.112E-01 2.01 1.0 T 3 -169.4992656 -0.541805E-04 0.202E-02 2.01 1.0 T 4 -169.4992633 0.235281E-05 0.234E-02 2.01 1.0 T 5 -169.4992662 -0.286271E-05 0.295E-03 2.01 3.0 T 6 -169.4992664 -0.249304E-06 0.193E-03 2.01 4.6 T 7 -169.4992664 -0.237494E-07 0.864E-04 2.01 10.4 T 8 -169.4992664 -0.366566E-08 0.459E-04 2.01 19.5 T SCC iter. ... 0 min, 0.146 sec gradient ... 0 min, 0.073 sec * total energy : -167.5207852 Eh change -0.1023063E-03 Eh gradient norm : 0.0027207 Eh/α predicted -0.7485732E-04 ( -26.83%) displ. norm : 0.4452575 α lambda -0.1176227E-03 maximum displ.: 0.2747463 α in ANC's #1, #17, #2, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -169.4986700 -0.169499E+03 0.560E-02 2.01 0.0 T 2 -169.4985824 0.875557E-04 0.150E-01 2.01 1.0 T 3 -169.4986802 -0.978127E-04 0.215E-02 2.01 1.0 T 4 -169.4986779 0.237357E-05 0.299E-02 2.01 1.0 T 5 -169.4986808 -0.289886E-05 0.582E-03 2.01 1.5 T 6 -169.4986812 -0.485440E-06 0.296E-03 2.01 3.0 T 7 -169.4986813 -0.582309E-07 0.639E-04 2.01 14.0 T 8 -169.4986813 -0.230307E-08 0.425E-04 2.01 21.1 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.075 sec * total energy : -167.5208827 Eh change -0.9749134E-04 Eh gradient norm : 0.0028376 Eh/α predicted -0.7047182E-04 ( -27.71%) displ. norm : 0.4378208 α lambda -0.1371300E-03 maximum displ.: 0.2744130 α in ANC's #1, #5, #2, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -169.5013175 -0.169501E+03 0.837E-02 2.01 0.0 T 2 -169.5010925 0.225025E-03 0.242E-01 2.00 1.0 T 3 -169.5013456 -0.253076E-03 0.272E-02 2.00 1.0 T 4 -169.5013466 -0.100684E-05 0.242E-02 2.00 1.0 T 5 -169.5013469 -0.303572E-06 0.107E-02 2.00 1.0 T 6 -169.5013483 -0.136571E-05 0.471E-03 2.00 1.9 T 7 -169.5013484 -0.173760E-06 0.877E-04 2.00 10.2 T 8 -169.5013484 0.180336E-09 0.100E-03 2.00 8.9 T 9 -169.5013484 -0.309635E-08 0.517E-04 2.00 17.3 T SCC iter. ... 0 min, 0.148 sec gradient ... 0 min, 0.070 sec * total energy : -167.5209769 Eh change -0.9422447E-04 Eh gradient norm : 0.0034104 Eh/α predicted -0.8170684E-04 ( -13.28%) displ. norm : 0.6100316 α lambda -0.1694167E-03 maximum displ.: 0.3737029 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -169.4953478 -0.169495E+03 0.726E-02 2.00 0.0 T 2 -169.4952324 0.115438E-03 0.175E-01 1.99 1.0 T 3 -169.4953642 -0.131856E-03 0.330E-02 1.99 1.0 T 4 -169.4953602 0.407790E-05 0.435E-02 1.99 1.0 T 5 -169.4953659 -0.575298E-05 0.960E-03 1.99 1.0 T 6 -169.4953670 -0.105201E-05 0.420E-03 1.99 2.1 T 7 -169.4953671 -0.117069E-06 0.923E-04 1.99 9.7 T 8 -169.4953671 -0.507907E-08 0.711E-04 1.99 12.6 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.071 sec * total energy : -167.5210528 Eh change -0.7585958E-04 Eh gradient norm : 0.0056878 Eh/α predicted -0.1162339E-03 ( 53.22%) displ. norm : 0.1231722 α lambda -0.1030097E-03 maximum displ.: 0.0654134 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -169.4984173 -0.169498E+03 0.274E-02 1.99 0.0 T 2 -169.4983984 0.189023E-04 0.717E-02 1.99 1.0 T 3 -169.4984206 -0.221672E-04 0.113E-02 1.99 1.0 T 4 -169.4984210 -0.390463E-06 0.730E-03 1.99 1.2 T 5 -169.4984210 0.149219E-07 0.401E-03 1.99 2.2 T 6 -169.4984212 -0.171502E-06 0.195E-03 1.99 4.6 T 7 -169.4984212 -0.274910E-07 0.433E-04 1.99 20.7 T 8 -169.4984212 -0.792824E-09 0.473E-04 1.99 18.9 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.070 sec * total energy : -167.5211311 Eh change -0.7825848E-04 Eh gradient norm : 0.0030182 Eh/α predicted -0.5228798E-04 ( -33.19%) displ. norm : 0.3789553 α lambda -0.1205535E-03 maximum displ.: 0.2375670 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -169.5003697 -0.169500E+03 0.534E-02 1.99 0.0 T 2 -169.5003029 0.668200E-04 0.134E-01 1.99 1.0 T 3 -169.5003800 -0.770691E-04 0.232E-02 1.99 1.0 T 4 -169.5003805 -0.586515E-06 0.201E-02 1.99 1.0 T 5 -169.5003812 -0.615713E-06 0.830E-03 1.99 1.1 T 6 -169.5003818 -0.672469E-06 0.363E-03 1.99 2.5 T 7 -169.5003819 -0.105912E-06 0.709E-04 1.99 12.6 T 8 -169.5003819 -0.313690E-09 0.880E-04 1.99 10.2 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.077 sec * total energy : -167.5212187 Eh change -0.8760101E-04 Eh gradient norm : 0.0020820 Eh/α predicted -0.6893733E-04 ( -21.31%) displ. norm : 0.4150489 α lambda -0.9236791E-04 maximum displ.: 0.2675709 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -169.4998990 -0.169500E+03 0.392E-02 1.99 0.0 T 2 -169.4998773 0.217458E-04 0.786E-02 1.98 1.0 T 3 -169.4999027 -0.253847E-04 0.216E-02 1.99 1.0 T 4 -169.4999014 0.130592E-05 0.258E-02 1.99 1.0 T 5 -169.4999037 -0.237090E-05 0.562E-03 1.99 1.6 T 6 -169.4999040 -0.272549E-06 0.260E-03 1.99 3.4 T 7 -169.4999041 -0.511415E-07 0.635E-04 1.99 14.1 T 8 -169.4999041 -0.793420E-09 0.706E-04 1.99 12.7 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.071 sec * total energy : -167.5212899 Eh change -0.7123912E-04 Eh gradient norm : 0.0029015 Eh/α predicted -0.5414280E-04 ( -24.00%) displ. norm : 0.4021000 α lambda -0.9828662E-04 maximum displ.: 0.2630759 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -169.5000823 -0.169500E+03 0.282E-02 1.98 0.0 T 2 -169.5000811 0.120853E-05 0.264E-02 1.98 1.0 T 3 -169.5000822 -0.103141E-05 0.216E-02 1.98 1.0 T 4 -169.5000822 -0.255753E-07 0.201E-02 1.98 1.0 T 5 -169.5000839 -0.168673E-05 0.221E-03 1.98 4.0 T 6 -169.5000839 -0.395767E-07 0.187E-03 1.98 4.8 T 7 -169.5000839 -0.221352E-07 0.405E-04 1.98 22.1 T 8 -169.5000839 -0.130134E-08 0.232E-04 1.98 38.5 T SCC iter. ... 0 min, 0.133 sec gradient ... 0 min, 0.069 sec * total energy : -167.5213639 Eh change -0.7404359E-04 Eh gradient norm : 0.0029750 Eh/α predicted -0.5709488E-04 ( -22.89%) displ. norm : 0.3920040 α lambda -0.1034101E-03 maximum displ.: 0.2626071 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -169.4998333 -0.169500E+03 0.335E-02 1.98 0.0 T 2 -169.4998203 0.130417E-04 0.606E-02 1.98 1.0 T 3 -169.4998356 -0.152497E-04 0.197E-02 1.98 1.0 T 4 -169.4998334 0.218895E-05 0.269E-02 1.98 1.0 T 5 -169.4998364 -0.302123E-05 0.412E-03 1.98 2.2 T 6 -169.4998367 -0.343341E-06 0.151E-03 1.98 5.9 T 7 -169.4998367 -0.107395E-07 0.591E-04 1.98 15.1 T 8 -169.4998367 -0.182263E-08 0.318E-04 1.98 28.1 T SCC iter. ... 0 min, 0.135 sec gradient ... 0 min, 0.076 sec * total energy : -167.5214382 Eh change -0.7430802E-04 Eh gradient norm : 0.0029223 Eh/α predicted -0.5965514E-04 ( -19.72%) displ. norm : 0.3268638 α lambda -0.8799817E-04 maximum displ.: 0.2200401 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -169.5003483 -0.169500E+03 0.387E-02 1.98 0.0 T 2 -169.5003191 0.292362E-04 0.883E-02 1.98 1.0 T 3 -169.5003530 -0.339168E-04 0.185E-02 1.98 1.0 T 4 -169.5003525 0.504343E-06 0.214E-02 1.98 1.0 T 5 -169.5003537 -0.119896E-05 0.571E-03 1.98 1.6 T 6 -169.5003541 -0.441928E-06 0.221E-03 1.98 4.0 T 7 -169.5003542 -0.310993E-07 0.660E-04 1.98 13.6 T 8 -169.5003542 -0.450476E-08 0.526E-04 1.98 17.0 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.077 sec * total energy : -167.5214999 Eh change -0.6167564E-04 Eh gradient norm : 0.0031202 Eh/α predicted -0.4870272E-04 ( -21.03%) displ. norm : 0.3305393 α lambda -0.8248127E-04 maximum displ.: 0.2276852 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -169.4995484 -0.169500E+03 0.356E-02 1.98 0.0 T 2 -169.4995302 0.181733E-04 0.717E-02 1.98 1.0 T 3 -169.4995522 -0.220145E-04 0.176E-02 1.98 1.0 T 4 -169.4995511 0.111194E-05 0.231E-02 1.98 1.0 T 5 -169.4995528 -0.176796E-05 0.546E-03 1.98 1.6 T 6 -169.4995532 -0.339112E-06 0.241E-03 1.98 3.7 T 7 -169.4995532 -0.352606E-07 0.711E-04 1.98 12.6 T 8 -169.4995532 -0.804147E-08 0.577E-04 1.98 15.5 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.073 sec * total energy : -167.5215616 Eh change -0.6163118E-04 Eh gradient norm : 0.0027963 Eh/α predicted -0.4574861E-04 ( -25.77%) displ. norm : 0.3182887 α lambda -0.8417839E-04 maximum displ.: 0.2168233 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -169.5003530 -0.169500E+03 0.426E-02 1.98 0.0 T 2 -169.5003194 0.335787E-04 0.960E-02 1.99 1.0 T 3 -169.5003591 -0.397607E-04 0.197E-02 1.98 1.0 T 4 -169.5003594 -0.246487E-06 0.180E-02 1.98 1.0 T 5 -169.5003601 -0.761444E-06 0.658E-03 1.98 1.4 T 6 -169.5003605 -0.390361E-06 0.262E-03 1.98 3.4 T 7 -169.5003606 -0.437766E-07 0.858E-04 1.98 10.4 T 8 -169.5003606 -0.112897E-07 0.648E-04 1.98 13.8 T SCC iter. ... 0 min, 0.148 sec gradient ... 0 min, 0.071 sec * total energy : -167.5216268 Eh change -0.6528300E-04 Eh gradient norm : 0.0027428 Eh/α predicted -0.4635441E-04 ( -28.99%) displ. norm : 0.4321539 α lambda -0.1030156E-03 maximum displ.: 0.2932377 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -169.4992025 -0.169499E+03 0.461E-02 1.98 0.0 T 2 -169.4991706 0.318467E-04 0.946E-02 1.99 1.0 T 3 -169.4992092 -0.385819E-04 0.228E-02 1.99 1.0 T 4 -169.4992079 0.128404E-05 0.270E-02 1.98 1.0 T 5 -169.4992104 -0.252470E-05 0.693E-03 1.98 1.3 T 6 -169.4992108 -0.401801E-06 0.285E-03 1.99 3.1 T 7 -169.4992109 -0.480359E-07 0.101E-03 1.99 8.9 T 8 -169.4992109 -0.151412E-07 0.672E-04 1.99 13.3 T 9 -169.4992109 -0.453554E-09 0.353E-04 1.98 25.3 T SCC iter. ... 0 min, 0.155 sec gradient ... 0 min, 0.074 sec * total energy : -167.5217073 Eh change -0.8051432E-04 Eh gradient norm : 0.0034555 Eh/α predicted -0.6113144E-04 ( -24.07%) displ. norm : 0.4588718 α lambda -0.1137003E-03 maximum displ.: 0.3068917 α in ANC's #1, #2, #3, ... * RMSD in coord.: 0.6456129 α energy gain -0.1889310E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9734537168202284E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010045 0.010096 0.010133 0.010170 0.010256 0.010339 0.010361 0.010431 0.010463 0.010558 0.010734 Highest eigenvalues 2.153136 2.165067 2.182257 2.497824 2.514642 2.523001 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -169.5000091 -0.169500E+03 0.505E-02 1.98 0.0 T 2 -169.4999618 0.472829E-04 0.114E-01 1.99 1.0 T 3 -169.5000172 -0.554119E-04 0.252E-02 1.99 1.0 T 4 -169.5000170 0.276032E-06 0.249E-02 1.98 1.0 T 5 -169.5000190 -0.199585E-05 0.705E-03 1.99 1.3 T 6 -169.5000193 -0.367570E-06 0.296E-03 1.99 3.0 T 7 -169.5000194 -0.545398E-07 0.107E-03 1.99 8.4 T 8 -169.5000194 -0.130356E-07 0.661E-04 1.99 13.5 T 9 -169.5000194 0.298769E-09 0.378E-04 1.99 23.7 T SCC iter. ... 0 min, 0.147 sec gradient ... 0 min, 0.075 sec * total energy : -167.5217931 Eh change -0.8571406E-04 Eh gradient norm : 0.0033850 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0347732 α lambda -0.2978426E-04 maximum displ.: 0.0138628 α in ANC's #8, #29, #1, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -169.5004972 -0.169500E+03 0.744E-03 1.99 0.0 T 2 -169.5004963 0.857522E-06 0.169E-02 1.99 1.0 T 3 -169.5004975 -0.118507E-05 0.336E-03 1.99 2.7 T 4 -169.5004975 0.448976E-07 0.449E-03 1.99 2.0 T 5 -169.5004975 -0.745467E-07 0.943E-04 1.99 9.5 T 6 -169.5004975 -0.758800E-08 0.776E-04 1.99 11.5 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.081 sec * total energy : -167.5218189 Eh change -0.2584240E-04 Eh gradient norm : 0.0018362 Eh/α predicted -0.1586686E-04 ( -38.60%) displ. norm : 0.1370698 α lambda -0.4620998E-04 maximum displ.: 0.0630062 α in ANC's #8, #1, #3, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -169.5014454 -0.169501E+03 0.259E-02 1.99 0.0 T 2 -169.5014318 0.136168E-04 0.634E-02 1.99 1.0 T 3 -169.5014491 -0.173049E-04 0.109E-02 1.99 1.0 T 4 -169.5014487 0.372270E-06 0.138E-02 1.99 1.0 T 5 -169.5014494 -0.682846E-06 0.306E-03 1.99 2.9 T 6 -169.5014495 -0.931367E-07 0.251E-03 1.99 3.6 T 7 -169.5014496 -0.394735E-07 0.600E-04 1.99 14.9 T 8 -169.5014496 -0.359188E-08 0.582E-04 1.99 15.4 T SCC iter. ... 0 min, 0.133 sec gradient ... 0 min, 0.077 sec * total energy : -167.5218486 Eh change -0.2966903E-04 Eh gradient norm : 0.0026413 Eh/α predicted -0.2428250E-04 ( -18.16%) displ. norm : 0.0215993 α lambda -0.1128262E-04 maximum displ.: 0.0122585 α in ANC's #8, #1, #3, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -169.5012755 -0.169501E+03 0.651E-03 1.99 0.0 T 2 -169.5012740 0.154341E-05 0.193E-02 1.99 1.0 T 3 -169.5012757 -0.174962E-05 0.169E-03 1.99 5.3 T 4 -169.5012757 0.262180E-07 0.245E-03 1.99 3.7 T 5 -169.5012757 -0.320813E-07 0.472E-04 1.99 18.9 T 6 -169.5012758 -0.675200E-08 0.242E-04 1.99 37.0 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.076 sec * total energy : -167.5218585 Eh change -0.9897360E-05 Eh gradient norm : 0.0018023 Eh/α predicted -0.5644090E-05 ( -42.97%) displ. norm : 0.1490689 α lambda -0.3557541E-04 maximum displ.: 0.0811368 α in ANC's #8, #1, #3, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -169.5004487 -0.169500E+03 0.143E-02 1.99 0.0 T 2 -169.5004470 0.165710E-05 0.267E-02 1.99 1.0 T 3 -169.5004498 -0.276859E-05 0.782E-03 1.99 1.1 T 4 -169.5004494 0.415567E-06 0.112E-02 1.99 1.0 T 5 -169.5004499 -0.559790E-06 0.203E-03 1.99 4.4 T 6 -169.5004500 -0.500874E-07 0.163E-03 1.99 5.5 T 7 -169.5004500 -0.147472E-07 0.484E-04 1.99 18.5 T 8 -169.5004500 -0.461799E-08 0.255E-04 1.99 35.0 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.076 sec * total energy : -167.5218836 Eh change -0.2515019E-04 Eh gradient norm : 0.0027064 Eh/α predicted -0.1800292E-04 ( -28.42%) displ. norm : 0.0685420 α lambda -0.1691701E-04 maximum displ.: 0.0378767 α in ANC's #8, #1, #3, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -169.5004641 -0.169500E+03 0.127E-02 1.99 0.0 T 2 -169.5004588 0.531756E-05 0.345E-02 1.99 1.0 T 3 -169.5004648 -0.604110E-05 0.444E-03 1.99 2.0 T 4 -169.5004647 0.129075E-06 0.618E-03 1.99 1.4 T 5 -169.5004649 -0.171504E-06 0.977E-04 1.99 9.2 T 6 -169.5004649 -0.272368E-07 0.691E-04 1.99 12.9 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.071 sec * total energy : -167.5218976 Eh change -0.1400319E-04 Eh gradient norm : 0.0023412 Eh/α predicted -0.8503849E-05 ( -39.27%) displ. norm : 0.1593236 α lambda -0.3590810E-04 maximum displ.: 0.0861600 α in ANC's #8, #1, #3, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -169.5007432 -0.169501E+03 0.105E-02 1.99 0.0 T 2 -169.5007427 0.584306E-06 0.136E-02 1.99 1.0 T 3 -169.5007436 -0.914079E-06 0.700E-03 1.99 1.3 T 4 -169.5007434 0.210373E-06 0.915E-03 1.99 1.0 T 5 -169.5007438 -0.386126E-06 0.168E-03 1.99 5.3 T 6 -169.5007438 -0.193357E-07 0.106E-03 1.99 8.4 T 7 -169.5007438 -0.406538E-08 0.234E-04 1.99 38.3 T 8 -169.5007438 -0.709861E-09 0.246E-04 1.99 36.4 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.068 sec * total energy : -167.5219272 Eh change -0.2955375E-04 Eh gradient norm : 0.0012563 Eh/α predicted -0.1841236E-04 ( -37.70%) displ. norm : 0.3793511 α lambda -0.4341915E-04 maximum displ.: 0.2053925 α in ANC's #8, #1, #3, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -169.5009134 -0.169501E+03 0.242E-02 1.99 0.0 T 2 -169.5009091 0.436718E-05 0.396E-02 1.99 1.0 T 3 -169.5009150 -0.594769E-05 0.157E-02 1.99 1.0 T 4 -169.5009140 0.100998E-05 0.180E-02 1.99 1.0 T 5 -169.5009157 -0.164762E-05 0.263E-03 1.99 3.4 T 6 -169.5009157 -0.347622E-07 0.232E-03 1.99 3.9 T 7 -169.5009157 -0.306431E-07 0.381E-04 1.99 23.5 T 8 -169.5009157 -0.190312E-09 0.461E-04 1.99 19.4 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.071 sec * total energy : -167.5219738 Eh change -0.4662084E-04 Eh gradient norm : 0.0022886 Eh/α predicted -0.2310006E-04 ( -50.45%) displ. norm : 0.2142244 α lambda -0.3120184E-04 maximum displ.: 0.1164250 α in ANC's #8, #1, #3, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -169.5008585 -0.169501E+03 0.150E-02 1.99 0.0 T 2 -169.5008563 0.221287E-05 0.270E-02 1.99 1.0 T 3 -169.5008591 -0.277053E-05 0.861E-03 1.99 1.0 T 4 -169.5008588 0.326987E-06 0.111E-02 1.99 1.0 T 5 -169.5008593 -0.519667E-06 0.180E-03 1.99 5.0 T 6 -169.5008593 -0.173584E-07 0.117E-03 1.99 7.6 T 7 -169.5008593 -0.877935E-08 0.299E-04 1.99 29.9 T 8 -169.5008593 -0.373234E-09 0.285E-04 1.99 31.4 T SCC iter. ... 0 min, 0.145 sec gradient ... 0 min, 0.068 sec * total energy : -167.5220022 Eh change -0.2841727E-04 Eh gradient norm : 0.0021560 Eh/α predicted -0.1632325E-04 ( -42.56%) displ. norm : 0.3562959 α lambda -0.5599687E-04 maximum displ.: 0.1934623 α in ANC's #8, #1, #3, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -169.5006523 -0.169501E+03 0.279E-02 1.99 0.0 T 2 -169.5006423 0.100627E-04 0.554E-02 1.99 1.0 T 3 -169.5006543 -0.119975E-04 0.152E-02 1.99 1.0 T 4 -169.5006535 0.781096E-06 0.186E-02 1.99 1.0 T 5 -169.5006549 -0.138509E-05 0.347E-03 1.99 2.6 T 6 -169.5006549 -0.806612E-07 0.192E-03 1.99 4.7 T 7 -169.5006550 -0.215362E-07 0.580E-04 1.99 15.4 T 8 -169.5006550 -0.308054E-08 0.474E-04 1.99 18.9 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.072 sec * total energy : -167.5220490 Eh change -0.4677884E-04 Eh gradient norm : 0.0013840 Eh/α predicted -0.3155377E-04 ( -32.55%) displ. norm : 0.6337960 α lambda -0.5287207E-04 maximum displ.: 0.3444407 α in ANC's #8, #1, #3, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -169.4996812 -0.169500E+03 0.483E-02 1.99 0.0 T 2 -169.4996553 0.258884E-04 0.906E-02 2.00 1.0 T 3 -169.4996864 -0.310811E-04 0.275E-02 1.99 1.0 T 4 -169.4996829 0.351803E-05 0.360E-02 1.99 1.0 T 5 -169.4996884 -0.551801E-05 0.573E-03 1.99 1.6 T 6 -169.4996886 -0.225771E-06 0.338E-03 1.99 2.6 T 7 -169.4996887 -0.646339E-07 0.107E-03 1.99 8.4 T 8 -169.4996887 -0.936282E-08 0.907E-04 1.99 9.9 T 9 -169.4996887 0.181302E-09 0.427E-04 1.99 21.0 T SCC iter. ... 0 min, 0.150 sec gradient ... 0 min, 0.068 sec * total energy : -167.5221023 Eh change -0.5330492E-04 Eh gradient norm : 0.0015044 Eh/α predicted -0.3115736E-04 ( -41.55%) displ. norm : 0.3399440 α lambda -0.2241196E-04 maximum displ.: 0.1840458 α in ANC's #8, #1, #3, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -169.5002307 -0.169500E+03 0.227E-02 1.99 0.0 T 2 -169.5002281 0.263451E-05 0.325E-02 1.99 1.0 T 3 -169.5002314 -0.332607E-05 0.159E-02 1.99 1.0 T 4 -169.5002303 0.113895E-05 0.187E-02 1.99 1.0 T 5 -169.5002322 -0.186595E-05 0.195E-03 1.99 4.6 T 6 -169.5002322 -0.193008E-07 0.166E-03 1.99 5.4 T 7 -169.5002322 -0.166772E-07 0.407E-04 1.99 22.0 T 8 -169.5002322 -0.724867E-09 0.264E-04 1.99 33.9 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.066 sec * total energy : -167.5221302 Eh change -0.2786180E-04 Eh gradient norm : 0.0013117 Eh/α predicted -0.1178191E-04 ( -57.71%) displ. norm : 0.4191957 α lambda -0.3300718E-04 maximum displ.: 0.2269160 α in ANC's #1, #8, #3, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -169.5009726 -0.169501E+03 0.267E-02 1.99 0.0 T 2 -169.5009727 -0.999370E-07 0.231E-02 1.99 1.0 T 3 -169.5009720 0.732616E-06 0.256E-02 1.99 1.0 T 4 -169.5009735 -0.144950E-05 0.127E-02 1.99 1.0 T 5 -169.5009744 -0.928194E-06 0.247E-03 1.99 3.6 T 6 -169.5009744 -0.380657E-07 0.227E-03 1.99 3.9 T 7 -169.5009744 -0.199107E-07 0.623E-04 1.99 14.4 T 8 -169.5009744 -0.109907E-08 0.538E-04 1.99 16.6 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.071 sec * total energy : -167.5221706 Eh change -0.4039147E-04 Eh gradient norm : 0.0010170 Eh/α predicted -0.1779627E-04 ( -55.94%) displ. norm : 0.5490641 α lambda -0.4014057E-04 maximum displ.: 0.3059109 α in ANC's #1, #8, #3, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -169.5006411 -0.169501E+03 0.389E-02 1.99 0.0 T 2 -169.5006347 0.639807E-05 0.521E-02 1.99 1.0 T 3 -169.5006435 -0.880137E-05 0.231E-02 1.99 1.0 T 4 -169.5006442 -0.692280E-06 0.111E-02 1.99 1.0 T 5 -169.5006448 -0.558802E-06 0.419E-03 1.99 2.1 T 6 -169.5006448 -0.832098E-07 0.261E-03 1.99 3.4 T 7 -169.5006449 -0.363285E-07 0.758E-04 1.99 11.8 T 8 -169.5006449 0.117015E-08 0.418E-04 1.99 21.4 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.067 sec * total energy : -167.5222138 Eh change -0.4328226E-04 Eh gradient norm : 0.0015391 Eh/α predicted -0.2276381E-04 ( -47.41%) displ. norm : 0.2897459 α lambda -0.2384993E-04 maximum displ.: 0.1695017 α in ANC's #1, #8, #3, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -169.5015013 -0.169502E+03 0.238E-02 2.00 0.0 T 2 -169.5014949 0.640680E-05 0.436E-02 1.99 1.0 T 3 -169.5015027 -0.782285E-05 0.132E-02 1.99 1.0 T 4 -169.5015016 0.111053E-05 0.201E-02 1.99 1.0 T 5 -169.5015031 -0.151867E-05 0.294E-03 1.99 3.0 T 6 -169.5015032 -0.100067E-06 0.141E-03 1.99 6.4 T 7 -169.5015032 -0.108529E-07 0.481E-04 1.99 18.6 T 8 -169.5015032 -0.196482E-08 0.382E-04 1.99 23.4 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.067 sec * total energy : -167.5222400 Eh change -0.2618446E-04 Eh gradient norm : 0.0014717 Eh/α predicted -0.1237087E-04 ( -52.75%) displ. norm : 0.2256482 α lambda -0.2318990E-04 maximum displ.: 0.1375008 α in ANC's #1, #8, #3, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -169.5019896 -0.169502E+03 0.270E-02 2.00 0.0 T 2 -169.5019763 0.132980E-04 0.612E-02 1.99 1.0 T 3 -169.5019921 -0.157807E-04 0.124E-02 2.00 1.0 T 4 -169.5019918 0.314013E-06 0.151E-02 2.00 1.0 T 5 -169.5019924 -0.605732E-06 0.404E-03 2.00 2.2 T 6 -169.5019926 -0.244448E-06 0.160E-03 2.00 5.6 T 7 -169.5019927 -0.218633E-07 0.404E-04 2.00 22.2 T 8 -169.5019927 -0.141225E-08 0.350E-04 2.00 25.6 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.068 sec * total energy : -167.5222688 Eh change -0.2880988E-04 Eh gradient norm : 0.0012800 Eh/α predicted -0.1185822E-04 ( -58.84%) displ. norm : 0.2524471 α lambda -0.3111294E-04 maximum displ.: 0.1513986 α in ANC's #1, #8, #3, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -169.5013245 -0.169501E+03 0.328E-02 2.00 0.0 T 2 -169.5013044 0.200827E-04 0.758E-02 2.00 1.0 T 3 -169.5013287 -0.243069E-04 0.152E-02 2.00 1.0 T 4 -169.5013285 0.178288E-06 0.173E-02 2.00 1.0 T 5 -169.5013292 -0.648525E-06 0.515E-03 2.00 1.7 T 6 -169.5013296 -0.401706E-06 0.241E-03 2.00 3.7 T 7 -169.5013296 -0.473748E-07 0.478E-04 2.00 18.7 T 8 -169.5013296 -0.120667E-08 0.430E-04 2.00 20.8 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.073 sec * total energy : -167.5223052 Eh change -0.3637846E-04 Eh gradient norm : 0.0010424 Eh/α predicted -0.1599894E-04 ( -56.02%) displ. norm : 0.2818549 α lambda -0.3034271E-04 maximum displ.: 0.1689723 α in ANC's #1, #7, #8, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -169.5007158 -0.169501E+03 0.312E-02 2.00 0.0 T 2 -169.5006966 0.192590E-04 0.732E-02 2.00 1.0 T 3 -169.5007199 -0.233508E-04 0.149E-02 2.00 1.0 T 4 -169.5007195 0.418660E-06 0.186E-02 2.00 1.0 T 5 -169.5007203 -0.783825E-06 0.476E-03 2.00 1.9 T 6 -169.5007208 -0.452543E-06 0.242E-03 2.00 3.7 T 7 -169.5007208 -0.419288E-07 0.459E-04 2.00 19.5 T 8 -169.5007208 -0.864617E-09 0.304E-04 2.00 29.5 T SCC iter. ... 0 min, 0.146 sec gradient ... 0 min, 0.070 sec * total energy : -167.5223381 Eh change -0.3287848E-04 Eh gradient norm : 0.0015694 Eh/α predicted -0.1570760E-04 ( -52.23%) displ. norm : 0.2349666 α lambda -0.2258664E-04 maximum displ.: 0.1412493 α in ANC's #1, #7, #3, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -169.5006858 -0.169501E+03 0.191E-02 2.00 0.0 T 2 -169.5006822 0.366449E-05 0.335E-02 2.00 1.0 T 3 -169.5006868 -0.459517E-05 0.116E-02 2.00 1.0 T 4 -169.5006861 0.643013E-06 0.165E-02 2.00 1.0 T 5 -169.5006871 -0.930071E-06 0.320E-03 2.00 2.8 T 6 -169.5006872 -0.180982E-06 0.152E-03 2.00 5.9 T 7 -169.5006873 -0.177492E-07 0.302E-04 2.00 29.6 T 8 -169.5006873 -0.520117E-11 0.237E-04 2.00 37.7 T SCC iter. ... 0 min, 0.133 sec gradient ... 0 min, 0.071 sec * total energy : -167.5223652 Eh change -0.2712754E-04 Eh gradient norm : 0.0015193 Eh/α predicted -0.1157192E-04 ( -57.34%) displ. norm : 0.2872131 α lambda -0.2807394E-04 maximum displ.: 0.1766406 α in ANC's #1, #7, #3, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -169.5004310 -0.169500E+03 0.183E-02 2.00 0.0 T 2 -169.5004296 0.139190E-05 0.208E-02 2.00 1.0 T 3 -169.5004310 -0.140240E-05 0.139E-02 2.00 1.0 T 4 -169.5004303 0.704890E-06 0.179E-02 2.00 1.0 T 5 -169.5004318 -0.142899E-05 0.162E-03 2.00 5.5 T 6 -169.5004318 -0.789462E-07 0.848E-04 2.00 10.5 T 7 -169.5004318 -0.538267E-08 0.432E-04 2.00 20.7 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.067 sec * total energy : -167.5224006 Eh change -0.3535078E-04 Eh gradient norm : 0.0011642 Eh/α predicted -0.1455428E-04 ( -58.83%) displ. norm : 0.3745908 α lambda -0.3690013E-04 maximum displ.: 0.2317228 α in ANC's #1, #3, #8, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -169.5005143 -0.169501E+03 0.274E-02 2.00 0.0 T 2 -169.5005070 0.733263E-05 0.472E-02 2.00 1.0 T 3 -169.5005158 -0.883649E-05 0.152E-02 2.00 1.0 T 4 -169.5005135 0.228596E-05 0.240E-02 2.00 1.0 T 5 -169.5005163 -0.274991E-05 0.305E-03 2.00 2.9 T 6 -169.5005164 -0.142594E-06 0.155E-03 2.00 5.8 T 7 -169.5005164 -0.110048E-07 0.654E-04 2.00 13.7 T 8 -169.5005164 -0.595944E-08 0.380E-04 2.00 23.5 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.073 sec * total energy : -167.5224461 Eh change -0.4554623E-04 Eh gradient norm : 0.0010541 Eh/α predicted -0.1960482E-04 ( -56.96%) displ. norm : 0.4983314 α lambda -0.4430575E-04 maximum displ.: 0.3088502 α in ANC's #1, #3, #8, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -169.5001339 -0.169500E+03 0.401E-02 2.00 0.0 T 2 -169.5001122 0.217439E-04 0.796E-02 2.01 1.0 T 3 -169.5001374 -0.252171E-04 0.218E-02 2.00 1.0 T 4 -169.5001345 0.282844E-05 0.301E-02 2.00 1.0 T 5 -169.5001385 -0.393316E-05 0.496E-03 2.00 1.8 T 6 -169.5001388 -0.304743E-06 0.223E-03 2.00 4.0 T 7 -169.5001388 -0.274482E-07 0.927E-04 2.00 9.7 T 8 -169.5001388 -0.896731E-08 0.592E-04 2.00 15.1 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.067 sec * total energy : -167.5224989 Eh change -0.5275738E-04 Eh gradient norm : 0.0018036 Eh/α predicted -0.2459968E-04 ( -53.37%) displ. norm : 0.5353920 α lambda -0.4605735E-04 maximum displ.: 0.3317154 α in ANC's #1, #3, #8, ... ........................................................................ .............................. CYCLE 89 .............................. ........................................................................ 1 -169.5002730 -0.169500E+03 0.482E-02 2.00 0.0 T 2 -169.5002288 0.441866E-04 0.111E-01 2.01 1.0 T 3 -169.5002788 -0.499141E-04 0.252E-02 2.01 1.0 T 4 -169.5002778 0.999503E-06 0.273E-02 2.01 1.0 T 5 -169.5002804 -0.262259E-05 0.673E-03 2.01 1.3 T 6 -169.5002809 -0.542896E-06 0.273E-03 2.01 3.3 T 7 -169.5002810 -0.474823E-07 0.102E-03 2.01 8.8 T 8 -169.5002810 -0.949950E-08 0.745E-04 2.01 12.0 T 9 -169.5002810 -0.596600E-09 0.376E-04 2.01 23.8 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.069 sec * total energy : -167.5225552 Eh change -0.5635878E-04 Eh gradient norm : 0.0022378 Eh/α predicted -0.2596658E-04 ( -53.93%) displ. norm : 0.4143384 α lambda -0.5568128E-04 maximum displ.: 0.2562148 α in ANC's #1, #3, #8, ... ........................................................................ .............................. CYCLE 90 .............................. ........................................................................ 1 -169.5005884 -0.169501E+03 0.371E-02 2.01 0.0 T 2 -169.5005607 0.276241E-04 0.866E-02 2.01 1.0 T 3 -169.5005916 -0.309012E-04 0.199E-02 2.01 1.0 T 4 -169.5005912 0.481408E-06 0.210E-02 2.01 1.0 T 5 -169.5005927 -0.153783E-05 0.549E-03 2.01 1.6 T 6 -169.5005930 -0.294374E-06 0.229E-03 2.01 3.9 T 7 -169.5005930 -0.337412E-07 0.763E-04 2.01 11.7 T 8 -169.5005930 -0.383139E-08 0.657E-04 2.01 13.6 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.068 sec * total energy : -167.5226051 Eh change -0.4985697E-04 Eh gradient norm : 0.0021402 Eh/α predicted -0.3262550E-04 ( -34.56%) displ. norm : 0.5837596 α lambda -0.8489369E-04 maximum displ.: 0.3592677 α in ANC's #1, #3, #8, ... ........................................................................ .............................. CYCLE 91 .............................. ........................................................................ 1 -169.5008825 -0.169501E+03 0.532E-02 2.01 0.0 T 2 -169.5008206 0.619888E-04 0.128E-01 2.02 1.0 T 3 -169.5008893 -0.687721E-04 0.287E-02 2.01 1.0 T 4 -169.5008887 0.648582E-06 0.294E-02 2.01 1.0 T 5 -169.5008915 -0.283592E-05 0.833E-03 2.01 1.1 T 6 -169.5008922 -0.671631E-06 0.343E-03 2.01 2.6 T 7 -169.5008923 -0.726210E-07 0.109E-03 2.01 8.2 T 8 -169.5008923 -0.788532E-08 0.101E-03 2.01 8.9 T 9 -169.5008923 -0.301779E-08 0.442E-04 2.01 20.2 T 10 -169.5008923 -0.375854E-08 0.107E-04 2.01 83.7 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.067 sec * total energy : -167.5226794 Eh change -0.7433847E-04 Eh gradient norm : 0.0018105 Eh/α predicted -0.5691317E-04 ( -23.44%) displ. norm : 0.9460615 α lambda -0.8889740E-04 maximum displ.: 0.5828446 α in ANC's #1, #3, #8, ... ........................................................................ .............................. CYCLE 92 .............................. ........................................................................ 1 -169.4999091 -0.169500E+03 0.825E-02 2.02 0.0 T 2 -169.4997611 0.147996E-03 0.197E-01 2.02 1.0 T 3 -169.4999241 -0.162963E-03 0.469E-02 2.02 1.0 T 4 -169.4999219 0.213703E-05 0.488E-02 2.02 1.0 T 5 -169.4999300 -0.804673E-05 0.135E-02 2.02 1.0 T 6 -169.4999317 -0.171753E-05 0.557E-03 2.02 1.6 T 7 -169.4999319 -0.185103E-06 0.173E-03 2.02 5.2 T 8 -169.4999319 -0.181677E-07 0.169E-03 2.02 5.3 T 9 -169.4999319 -0.994723E-08 0.693E-04 2.02 12.9 T 10 -169.4999319 -0.869775E-08 0.170E-04 2.02 52.5 T SCC iter. ... 0 min, 0.158 sec gradient ... 0 min, 0.067 sec * total energy : -167.5227772 Eh change -0.9776787E-04 Eh gradient norm : 0.0022367 Eh/α predicted -0.6213634E-04 ( -36.45%) displ. norm : 0.3692501 α lambda -0.5652611E-04 maximum displ.: 0.2273336 α in ANC's #1, #3, #9, ... * RMSD in coord.: 0.7050399 α energy gain -0.1069843E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0034627451349308E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010103 0.010129 0.010146 0.010206 0.010251 0.010322 0.010432 0.010496 0.010533 0.010593 0.010773 Highest eigenvalues 2.159787 2.162032 2.176383 2.504356 2.511655 2.520283 ........................................................................ .............................. CYCLE 93 .............................. ........................................................................ 1 -169.5017858 -0.169502E+03 0.298E-02 2.02 0.0 T 2 -169.5017696 0.162497E-04 0.660E-02 2.02 1.0 T 3 -169.5017877 -0.181291E-04 0.186E-02 2.02 1.0 T 4 -169.5017874 0.280828E-06 0.192E-02 2.02 1.0 T 5 -169.5017887 -0.121281E-05 0.539E-03 2.02 1.7 T 6 -169.5017890 -0.306526E-06 0.243E-03 2.02 3.7 T 7 -169.5017890 -0.348979E-07 0.664E-04 2.02 13.5 T 8 -169.5017890 -0.187316E-08 0.696E-04 2.02 12.8 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.068 sec * total energy : -167.5228233 Eh change -0.4613407E-04 Eh gradient norm : 0.0022684 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0386068 α lambda -0.2954131E-04 maximum displ.: 0.0117023 α in ANC's #5, #21, #3, ... ........................................................................ .............................. CYCLE 94 .............................. ........................................................................ 1 -169.5013337 -0.169501E+03 0.987E-03 2.02 0.0 T 2 -169.5013299 0.386999E-05 0.310E-02 2.02 1.0 T 3 -169.5013342 -0.433005E-05 0.326E-03 2.02 2.7 T 4 -169.5013342 0.149926E-07 0.392E-03 2.02 2.3 T 5 -169.5013342 -0.316789E-07 0.103E-03 2.02 8.7 T 6 -169.5013342 -0.214251E-07 0.671E-04 2.02 13.3 T 7 -169.5013343 -0.310294E-08 0.155E-04 2.02 57.6 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.067 sec * total energy : -167.5228491 Eh change -0.2579050E-04 Eh gradient norm : 0.0013535 Eh/α predicted -0.1491482E-04 ( -42.17%) displ. norm : 0.2505239 α lambda -0.9226825E-04 maximum displ.: 0.0798282 α in ANC's #5, #3, #21, ... ........................................................................ .............................. CYCLE 95 .............................. ........................................................................ 1 -169.4996784 -0.169500E+03 0.456E-02 2.02 0.0 T 2 -169.4996114 0.669735E-04 0.134E-01 2.02 1.0 T 3 -169.4996879 -0.765369E-04 0.169E-02 2.02 1.0 T 4 -169.4996865 0.143406E-05 0.218E-02 2.02 1.0 T 5 -169.4996885 -0.199454E-05 0.468E-03 2.02 1.9 T 6 -169.4996891 -0.588281E-06 0.250E-03 2.02 3.6 T 7 -169.4996891 -0.404649E-07 0.105E-03 2.02 8.5 T 8 -169.4996891 -0.492639E-08 0.717E-04 2.02 12.5 T 9 -169.4996891 -0.217793E-08 0.451E-04 2.02 19.8 T SCC iter. ... 0 min, 0.151 sec gradient ... 0 min, 0.070 sec * total energy : -167.5229054 Eh change -0.5626587E-04 Eh gradient norm : 0.0034984 Eh/α predicted -0.4742168E-04 ( -15.72%) displ. norm : 0.0255211 α lambda -0.2294133E-04 maximum displ.: 0.0097527 α in ANC's #3, #5, #8, ... ........................................................................ .............................. CYCLE 96 .............................. ........................................................................ 1 -169.5004261 -0.169500E+03 0.152E-02 2.02 0.0 T 2 -169.5004150 0.110168E-04 0.493E-02 2.02 1.0 T 3 -169.5004272 -0.121150E-04 0.498E-03 2.02 1.8 T 4 -169.5004272 -0.346509E-07 0.422E-03 2.02 2.1 T 5 -169.5004272 -0.293783E-07 0.134E-03 2.02 6.7 T 6 -169.5004273 -0.337104E-07 0.621E-04 2.02 14.4 T 7 -169.5004273 -0.169624E-08 0.263E-04 2.02 34.0 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.067 sec * total energy : -167.5229234 Eh change -0.1800570E-04 Eh gradient norm : 0.0022343 Eh/α predicted -0.1147866E-04 ( -36.25%) displ. norm : 0.0852856 α lambda -0.4184059E-04 maximum displ.: 0.0359630 α in ANC's #3, #5, #8, ... ........................................................................ .............................. CYCLE 97 .............................. ........................................................................ 1 -169.5018830 -0.169502E+03 0.134E-02 2.02 0.0 T 2 -169.5018802 0.285200E-05 0.294E-02 2.02 1.0 T 3 -169.5018838 -0.361588E-05 0.745E-03 2.02 1.2 T 4 -169.5018837 0.103890E-06 0.895E-03 2.02 1.0 T 5 -169.5018840 -0.270422E-06 0.205E-03 2.02 4.4 T 6 -169.5018840 -0.390921E-07 0.119E-03 2.02 7.5 T 7 -169.5018840 -0.781392E-08 0.424E-04 2.02 21.1 T 8 -169.5018840 -0.172344E-08 0.292E-04 2.02 30.7 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.071 sec * total energy : -167.5229488 Eh change -0.2537693E-04 Eh gradient norm : 0.0013430 Eh/α predicted -0.2107282E-04 ( -16.96%) displ. norm : 0.1349781 α lambda -0.1749685E-04 maximum displ.: 0.0580725 α in ANC's #3, #5, #8, ... ........................................................................ .............................. CYCLE 98 .............................. ........................................................................ 1 -169.5018537 -0.169502E+03 0.297E-02 2.02 0.0 T 2 -169.5018162 0.374901E-04 0.933E-02 2.01 1.0 T 3 -169.5018576 -0.413584E-04 0.109E-02 2.01 1.0 T 4 -169.5018579 -0.276994E-06 0.747E-03 2.01 1.2 T 5 -169.5018579 0.302481E-07 0.367E-03 2.01 2.4 T 6 -169.5018580 -0.175212E-06 0.134E-03 2.01 6.7 T 7 -169.5018580 -0.118518E-07 0.388E-04 2.01 23.0 T 8 -169.5018580 -0.139508E-08 0.242E-04 2.01 36.9 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.067 sec * total energy : -167.5229686 Eh change -0.1986764E-04 Eh gradient norm : 0.0020194 Eh/α predicted -0.8923032E-05 ( -55.09%) displ. norm : 0.1431599 α lambda -0.2732433E-04 maximum displ.: 0.0634992 α in ANC's #3, #5, #8, ... ........................................................................ .............................. CYCLE 99 .............................. ........................................................................ 1 -169.5013405 -0.169501E+03 0.181E-02 2.02 0.0 T 2 -169.5013346 0.594133E-05 0.403E-02 2.01 1.0 T 3 -169.5013415 -0.690990E-05 0.987E-03 2.02 1.0 T 4 -169.5013414 0.733740E-07 0.108E-02 2.02 1.0 T 5 -169.5013418 -0.329760E-06 0.323E-03 2.02 2.8 T 6 -169.5013419 -0.938191E-07 0.125E-03 2.02 7.1 T 7 -169.5013419 -0.118738E-07 0.435E-04 2.02 20.6 T 8 -169.5013419 -0.132832E-08 0.343E-04 2.02 26.1 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.071 sec * total energy : -167.5229905 Eh change -0.2186621E-04 Eh gradient norm : 0.0015024 Eh/α predicted -0.1395124E-04 ( -36.20%) displ. norm : 0.2941686 α lambda -0.2964643E-04 maximum displ.: 0.1385231 α in ANC's #3, #5, #2, ... ........................................................................ .............................. CYCLE 100 .............................. ........................................................................ 1 -169.5000553 -0.169500E+03 0.356E-02 2.02 0.0 T 2 -169.5000304 0.248902E-04 0.803E-02 2.01 1.0 T 3 -169.5000590 -0.286207E-04 0.198E-02 2.01 1.0 T 4 -169.5000590 0.285659E-07 0.204E-02 2.02 1.0 T 5 -169.5000600 -0.983789E-06 0.640E-03 2.02 1.4 T 6 -169.5000604 -0.423266E-06 0.233E-03 2.01 3.8 T 7 -169.5000604 -0.422000E-07 0.704E-04 2.01 12.7 T 8 -169.5000605 -0.575957E-08 0.539E-04 2.01 16.6 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.071 sec * total energy : -167.5230133 Eh change -0.2283428E-04 Eh gradient norm : 0.0015375 Eh/α predicted -0.1539392E-04 ( -32.58%) displ. norm : 0.0709997 α lambda -0.9685459E-05 maximum displ.: 0.0384483 α in ANC's #3, #7, #2, ... ........................................................................ .............................. CYCLE 101 .............................. ........................................................................ 1 -169.5007594 -0.169501E+03 0.903E-03 2.02 0.0 T 2 -169.5007572 0.219373E-05 0.248E-02 2.02 1.0 T 3 -169.5007597 -0.252722E-05 0.361E-03 2.02 2.5 T 4 -169.5007596 0.133868E-06 0.521E-03 2.02 1.7 T 5 -169.5007597 -0.166583E-06 0.796E-04 2.02 11.2 T 6 -169.5007598 -0.127738E-07 0.976E-04 2.02 9.2 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.069 sec * total energy : -167.5230251 Eh change -0.1180185E-04 Eh gradient norm : 0.0010094 Eh/α predicted -0.4858921E-05 ( -58.83%) displ. norm : 0.1579633 α lambda -0.2222918E-04 maximum displ.: 0.0854138 α in ANC's #3, #2, #7, ... ........................................................................ .............................. CYCLE 102 .............................. ........................................................................ 1 -169.5020169 -0.169502E+03 0.186E-02 2.02 0.0 T 2 -169.5020081 0.872902E-05 0.506E-02 2.02 1.0 T 3 -169.5020182 -0.100758E-04 0.763E-03 2.02 1.2 T 4 -169.5020176 0.607169E-06 0.113E-02 2.02 1.0 T 5 -169.5020183 -0.748617E-06 0.134E-03 2.02 6.7 T 6 -169.5020184 -0.542877E-07 0.112E-03 2.02 8.0 T 7 -169.5020184 -0.801720E-08 0.438E-04 2.02 20.4 T 8 -169.5020184 -0.135006E-08 0.212E-04 2.02 42.3 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.067 sec * total energy : -167.5230473 Eh change -0.2211935E-04 Eh gradient norm : 0.0011487 Eh/α predicted -0.1124005E-04 ( -49.18%) displ. norm : 0.1588228 α lambda -0.1336545E-04 maximum displ.: 0.0881623 α in ANC's #3, #7, #2, ... ........................................................................ .............................. CYCLE 103 .............................. ........................................................................ 1 -169.5016219 -0.169502E+03 0.131E-02 2.02 0.0 T 2 -169.5016202 0.169002E-05 0.240E-02 2.02 1.0 T 3 -169.5016222 -0.191201E-05 0.796E-03 2.02 1.1 T 4 -169.5016216 0.544346E-06 0.118E-02 2.02 1.0 T 5 -169.5016223 -0.718799E-06 0.158E-03 2.02 5.6 T 6 -169.5016224 -0.203483E-07 0.756E-04 2.02 11.8 T 7 -169.5016224 -0.330331E-08 0.219E-04 2.02 40.9 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.067 sec * total energy : -167.5230627 Eh change -0.1542578E-04 Eh gradient norm : 0.0013849 Eh/α predicted -0.6759741E-05 ( -56.18%) displ. norm : 0.2043604 α lambda -0.1648188E-04 maximum displ.: 0.1151245 α in ANC's #3, #2, #7, ... ........................................................................ .............................. CYCLE 104 .............................. ........................................................................ 1 -169.5012217 -0.169501E+03 0.147E-02 2.02 0.0 T 2 -169.5012197 0.193168E-05 0.246E-02 2.02 1.0 T 3 -169.5012218 -0.209773E-05 0.970E-03 2.02 1.0 T 4 -169.5012211 0.723354E-06 0.142E-02 2.02 1.0 T 5 -169.5012221 -0.984072E-06 0.147E-03 2.02 6.1 T 6 -169.5012221 -0.228595E-07 0.737E-04 2.02 12.1 T 7 -169.5012221 -0.199310E-08 0.353E-04 2.02 25.4 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.068 sec * total energy : -167.5230827 Eh change -0.2002787E-04 Eh gradient norm : 0.0013200 Eh/α predicted -0.8397940E-05 ( -58.07%) displ. norm : 0.2492853 α lambda -0.1972991E-04 maximum displ.: 0.1420830 α in ANC's #3, #7, #2, ... ........................................................................ .............................. CYCLE 105 .............................. ........................................................................ 1 -169.5007609 -0.169501E+03 0.212E-02 2.02 0.0 T 2 -169.5007539 0.697171E-05 0.436E-02 2.02 1.0 T 3 -169.5007621 -0.814086E-05 0.123E-02 2.02 1.0 T 4 -169.5007615 0.549215E-06 0.161E-02 2.02 1.0 T 5 -169.5007624 -0.867441E-06 0.327E-03 2.02 2.7 T 6 -169.5007625 -0.147096E-06 0.150E-03 2.02 6.0 T 7 -169.5007625 -0.135721E-07 0.524E-04 2.02 17.1 T 8 -169.5007625 -0.231182E-08 0.381E-04 2.02 23.5 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.068 sec * total energy : -167.5231053 Eh change -0.2263811E-04 Eh gradient norm : 0.0009829 Eh/α predicted -0.1013952E-04 ( -55.21%) displ. norm : 0.2348910 α lambda -0.1554104E-04 maximum displ.: 0.1365201 α in ANC's #3, #7, #2, ... ........................................................................ .............................. CYCLE 106 .............................. ........................................................................ 1 -169.5003271 -0.169500E+03 0.170E-02 2.02 0.0 T 2 -169.5003235 0.369494E-05 0.312E-02 2.02 1.0 T 3 -169.5003280 -0.451193E-05 0.111E-02 2.02 1.0 T 4 -169.5003273 0.687157E-06 0.144E-02 2.02 1.0 T 5 -169.5003282 -0.971571E-06 0.182E-03 2.02 4.9 T 6 -169.5003284 -0.111539E-06 0.132E-03 2.02 6.8 T 7 -169.5003284 -0.143220E-07 0.399E-04 2.02 22.4 T 8 -169.5003284 -0.161748E-09 0.297E-04 2.02 30.1 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.069 sec * total energy : -167.5231224 Eh change -0.1703973E-04 Eh gradient norm : 0.0008854 Eh/α predicted -0.7965356E-05 ( -53.25%) displ. norm : 0.1740303 α lambda -0.1102014E-04 maximum displ.: 0.1044032 α in ANC's #3, #7, #2, ... ........................................................................ .............................. CYCLE 107 .............................. ........................................................................ 1 -169.5006174 -0.169501E+03 0.123E-02 2.02 0.0 T 2 -169.5006162 0.116147E-05 0.199E-02 2.03 1.0 T 3 -169.5006178 -0.155857E-05 0.795E-03 2.02 1.1 T 4 -169.5006174 0.422608E-06 0.115E-02 2.02 1.0 T 5 -169.5006179 -0.523228E-06 0.236E-03 2.02 3.8 T 6 -169.5006180 -0.948376E-07 0.102E-03 2.02 8.8 T 7 -169.5006180 -0.685702E-08 0.329E-04 2.02 27.2 T 8 -169.5006180 -0.399012E-09 0.227E-04 2.02 39.4 T SCC iter. ... 0 min, 0.145 sec gradient ... 0 min, 0.069 sec * total energy : -167.5231358 Eh change -0.1337417E-04 Eh gradient norm : 0.0008529 Eh/α predicted -0.5584859E-05 ( -58.24%) displ. norm : 0.1897337 α lambda -0.1260524E-04 maximum displ.: 0.1142320 α in ANC's #3, #7, #2, ... ........................................................................ .............................. CYCLE 108 .............................. ........................................................................ 1 -169.5008893 -0.169501E+03 0.121E-02 2.02 0.0 T 2 -169.5008891 0.215282E-06 0.113E-02 2.02 1.0 T 3 -169.5008891 -0.254956E-07 0.113E-02 2.02 1.0 T 4 -169.5008891 0.299410E-07 0.104E-02 2.02 1.0 T 5 -169.5008896 -0.573591E-06 0.188E-03 2.02 4.8 T 6 -169.5008897 -0.555577E-07 0.655E-04 2.02 13.7 T 7 -169.5008897 -0.624740E-08 0.399E-04 2.02 22.4 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.071 sec * total energy : -167.5231508 Eh change -0.1506560E-04 Eh gradient norm : 0.0009092 Eh/α predicted -0.6406618E-05 ( -57.48%) displ. norm : 0.1920382 α lambda -0.1156464E-04 maximum displ.: 0.1179015 α in ANC's #3, #7, #2, ... ........................................................................ .............................. CYCLE 109 .............................. ........................................................................ 1 -169.5009803 -0.169501E+03 0.137E-02 2.02 0.0 T 2 -169.5009780 0.224683E-05 0.249E-02 2.02 1.0 T 3 -169.5009805 -0.248881E-05 0.953E-03 2.02 1.0 T 4 -169.5009805 0.655029E-07 0.782E-03 2.02 1.1 T 5 -169.5009808 -0.308028E-06 0.195E-03 2.02 4.6 T 6 -169.5009808 -0.435126E-07 0.434E-04 2.02 20.6 T 7 -169.5009808 -0.344426E-08 0.467E-04 2.02 19.2 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.067 sec * total energy : -167.5231639 Eh change -0.1309943E-04 Eh gradient norm : 0.0008052 Eh/α predicted -0.5882155E-05 ( -55.10%) displ. norm : 0.1465696 α lambda -0.7934764E-05 maximum displ.: 0.0921775 α in ANC's #3, #7, #2, ... ........................................................................ .............................. CYCLE 110 .............................. ........................................................................ 1 -169.5011867 -0.169501E+03 0.120E-02 2.02 0.0 T 2 -169.5011836 0.312321E-05 0.282E-02 2.02 1.0 T 3 -169.5011871 -0.349468E-05 0.636E-03 2.02 1.4 T 4 -169.5011869 0.114423E-06 0.631E-03 2.02 1.4 T 5 -169.5011871 -0.194762E-06 0.165E-03 2.02 5.4 T 6 -169.5011872 -0.250254E-07 0.607E-04 2.02 14.7 T 7 -169.5011872 -0.243710E-08 0.236E-04 2.02 37.8 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.077 sec * total energy : -167.5231729 Eh change -0.9018954E-05 Eh gradient norm : 0.0006001 Eh/α predicted -0.4008148E-05 ( -55.56%) displ. norm : 0.1241771 α lambda -0.6575007E-05 maximum displ.: 0.0790372 α in ANC's #3, #7, #1, ... ........................................................................ .............................. CYCLE 111 .............................. ........................................................................ 1 -169.5011008 -0.169501E+03 0.871E-03 2.02 0.0 T 2 -169.5011002 0.598544E-06 0.139E-02 2.02 1.0 T 3 -169.5011009 -0.658910E-06 0.665E-03 2.02 1.3 T 4 -169.5011008 0.739597E-07 0.647E-03 2.02 1.4 T 5 -169.5011010 -0.212139E-06 0.106E-03 2.02 8.4 T 6 -169.5011011 -0.720215E-08 0.716E-04 2.02 12.5 T 7 -169.5011011 -0.271157E-08 0.136E-04 2.02 65.9 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.067 sec * total energy : -167.5231808 Eh change -0.7826309E-05 Eh gradient norm : 0.0005180 Eh/α predicted -0.3312456E-05 ( -57.68%) displ. norm : 0.1258636 α lambda -0.6794780E-05 maximum displ.: 0.0793601 α in ANC's #3, #7, #1, ... ........................................................................ .............................. CYCLE 112 .............................. ........................................................................ 1 -169.5009767 -0.169501E+03 0.854E-03 2.02 0.0 T 2 -169.5009762 0.516696E-06 0.123E-02 2.02 1.0 T 3 -169.5009768 -0.557923E-06 0.669E-03 2.02 1.3 T 4 -169.5009765 0.240763E-06 0.863E-03 2.02 1.0 T 5 -169.5009769 -0.388207E-06 0.105E-03 2.02 8.5 T 6 -169.5009769 -0.710384E-08 0.631E-04 2.02 14.2 T 7 -169.5009769 -0.215769E-08 0.134E-04 2.02 66.9 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.067 sec * total energy : -167.5231889 Eh change -0.8158198E-05 Eh gradient norm : 0.0006578 Eh/α predicted -0.3423559E-05 ( -58.04%) displ. norm : 0.1308330 α lambda -0.6754715E-05 maximum displ.: 0.0817452 α in ANC's #3, #7, #1, ... ........................................................................ .............................. CYCLE 113 .............................. ........................................................................ 1 -169.5008229 -0.169501E+03 0.110E-02 2.02 0.0 T 2 -169.5008196 0.324349E-05 0.279E-02 2.02 1.0 T 3 -169.5008232 -0.358901E-05 0.538E-03 2.02 1.7 T 4 -169.5008230 0.220617E-06 0.664E-03 2.02 1.3 T 5 -169.5008233 -0.270364E-06 0.109E-03 2.02 8.2 T 6 -169.5008233 -0.139899E-07 0.715E-04 2.02 12.5 T 7 -169.5008233 -0.216832E-08 0.222E-04 2.02 40.3 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.072 sec * total energy : -167.5231968 Eh change -0.7837085E-05 Eh gradient norm : 0.0007297 Eh/α predicted -0.3406627E-05 ( -56.53%) displ. norm : 0.1095185 α lambda -0.5291436E-05 maximum displ.: 0.0689185 α in ANC's #3, #1, #7, ... ........................................................................ .............................. CYCLE 114 .............................. ........................................................................ 1 -169.5007299 -0.169501E+03 0.140E-02 2.02 0.0 T 2 -169.5007215 0.841057E-05 0.444E-02 2.02 1.0 T 3 -169.5007307 -0.921413E-05 0.477E-03 2.02 1.9 T 4 -169.5007306 0.610063E-07 0.565E-03 2.02 1.6 T 5 -169.5007307 -0.885706E-07 0.175E-03 2.02 5.1 T 6 -169.5007308 -0.359124E-07 0.801E-04 2.02 11.2 T 7 -169.5007308 -0.455574E-08 0.182E-04 2.02 49.0 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.071 sec * total energy : -167.5232029 Eh change -0.6179958E-05 Eh gradient norm : 0.0005678 Eh/α predicted -0.2661053E-05 ( -56.94%) displ. norm : 0.0870509 α lambda -0.4443299E-05 maximum displ.: 0.0550003 α in ANC's #3, #1, #7, ... ........................................................................ .............................. CYCLE 115 .............................. ........................................................................ 1 -169.5007620 -0.169501E+03 0.169E-02 2.03 0.0 T 2 -169.5007482 0.137859E-04 0.568E-02 2.03 1.0 T 3 -169.5007633 -0.150665E-04 0.497E-03 2.03 1.8 T 4 -169.5007633 -0.453891E-07 0.412E-03 2.03 2.2 T 5 -169.5007633 0.779576E-08 0.222E-03 2.03 4.0 T 6 -169.5007634 -0.505576E-07 0.963E-04 2.03 9.3 T 7 -169.5007634 -0.674132E-08 0.165E-04 2.03 54.3 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.072 sec * total energy : -167.5232084 Eh change -0.5409390E-05 Eh gradient norm : 0.0003400 Eh/α predicted -0.2231151E-05 ( -58.75%) displ. norm : 0.0856540 α lambda -0.4802204E-05 maximum displ.: 0.0523383 α in ANC's #3, #1, #8, ... ........................................................................ .............................. CYCLE 116 .............................. ........................................................................ 1 -169.5008717 -0.169501E+03 0.219E-02 2.03 0.0 T 2 -169.5008497 0.220021E-04 0.718E-02 2.03 1.0 T 3 -169.5008737 -0.240431E-04 0.792E-03 2.03 1.1 T 4 -169.5008740 -0.216406E-06 0.387E-03 2.03 2.3 T 5 -169.5008739 0.505541E-07 0.293E-03 2.03 3.1 T 6 -169.5008740 -0.789860E-07 0.129E-03 2.03 6.9 T 7 -169.5008740 -0.125262E-07 0.194E-04 2.03 46.2 T 8 -169.5008740 -0.397478E-09 0.225E-04 2.03 39.7 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.071 sec * total energy : -167.5232142 Eh change -0.5889500E-05 Eh gradient norm : 0.0004448 Eh/α predicted -0.2410121E-05 ( -59.08%) displ. norm : 0.1023128 α lambda -0.5574252E-05 maximum displ.: 0.0607519 α in ANC's #3, #1, #8, ... ........................................................................ .............................. CYCLE 117 .............................. ........................................................................ 1 -169.5009680 -0.169501E+03 0.244E-02 2.03 0.0 T 2 -169.5009433 0.246243E-04 0.767E-02 2.03 1.0 T 3 -169.5009703 -0.270039E-04 0.101E-02 2.03 1.0 T 4 -169.5009707 -0.357635E-06 0.502E-03 2.03 1.8 T 5 -169.5009706 0.660627E-07 0.358E-03 2.03 2.5 T 6 -169.5009707 -0.118638E-06 0.157E-03 2.03 5.7 T 7 -169.5009708 -0.178140E-07 0.280E-04 2.03 31.9 T 8 -169.5009708 -0.730438E-09 0.316E-04 2.03 28.3 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.068 sec * total energy : -167.5232208 Eh change -0.6589249E-05 Eh gradient norm : 0.0007048 Eh/α predicted -0.2802427E-05 ( -57.47%) displ. norm : 0.1013127 α lambda -0.5001029E-05 maximum displ.: 0.0607720 α in ANC's #3, #1, #8, ... ........................................................................ .............................. CYCLE 118 .............................. ........................................................................ 1 -169.5010394 -0.169501E+03 0.205E-02 2.03 0.0 T 2 -169.5010254 0.140305E-04 0.587E-02 2.03 1.0 T 3 -169.5010409 -0.154647E-04 0.103E-02 2.03 1.0 T 4 -169.5010412 -0.363903E-06 0.541E-03 2.03 1.7 T 5 -169.5010412 0.559638E-07 0.357E-03 2.03 2.5 T 6 -169.5010413 -0.120513E-06 0.143E-03 2.03 6.3 T 7 -169.5010413 -0.159871E-07 0.255E-04 2.03 35.1 T 8 -169.5010413 -0.461000E-09 0.294E-04 2.03 30.5 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.067 sec * total energy : -167.5232267 Eh change -0.5853190E-05 Eh gradient norm : 0.0006986 Eh/α predicted -0.2515991E-05 ( -57.02%) displ. norm : 0.0853211 α lambda -0.4068775E-05 maximum displ.: 0.0529719 α in ANC's #3, #1, #8, ... ........................................................................ .............................. CYCLE 119 .............................. ........................................................................ 1 -169.5011038 -0.169501E+03 0.126E-02 2.03 0.0 T 2 -169.5010998 0.405337E-05 0.323E-02 2.03 1.0 T 3 -169.5011043 -0.450743E-05 0.697E-03 2.03 1.3 T 4 -169.5011044 -0.108011E-06 0.524E-03 2.03 1.7 T 5 -169.5011044 -0.257822E-07 0.232E-03 2.03 3.9 T 6 -169.5011045 -0.541739E-07 0.890E-04 2.03 10.1 T 7 -169.5011045 -0.652514E-08 0.177E-04 2.03 50.4 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.070 sec * total energy : -167.5232314 Eh change -0.4740304E-05 Eh gradient norm : 0.0004837 Eh/α predicted -0.2042941E-05 ( -56.90%) displ. norm : 0.0683214 α lambda -0.3250787E-05 maximum displ.: 0.0447510 α in ANC's #3, #1, #12, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 119 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0352401 Eh -22.1135 kcal/mol total RMSD : 2.2304896 a0 1.1803 Å total power (kW/mol): -0.7775035 (step) -3.2023 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 28.892 sec optimizer setup ... 0 min, 0.001 sec ( 0.004%) model hessian ... 0 min, 0.825 sec ( 2.854%) ANC generation ... 0 min, 0.088 sec ( 0.303%) coordinate transformation ... 0 min, 0.013 sec ( 0.046%) single point calculation ... 0 min, 27.716 sec ( 95.927%) optimization log ... 0 min, 0.041 sec ( 0.143%) hessian update ... 0 min, 0.017 sec ( 0.058%) rational function ... 0 min, 0.032 sec ( 0.111%) ================ final structure: ================ 125 xtb: 6.5.1 (b24c23e) N -3.47701162262600 -3.61123428443191 1.81990892123782 C -3.16692512968491 -4.66763795220601 0.87142736474266 C -2.37499844462464 -5.77792673537072 1.55698961604356 N -3.03794664279975 -6.16500523849720 2.80133395153259 C -4.20684413242468 -7.01251437318032 2.51556373843345 C -5.29708578343718 -6.84542812177674 3.57794760698640 N -5.40771846714274 -5.42956508501619 3.84234109616240 Mo -3.81301131425027 -4.36767464998755 3.68264979954130 N -2.51361270456164 -4.84136381747968 5.12742396092894 C -2.41404335988211 -6.28992356739720 5.15985294074237 C -2.11911918598516 -6.80065108889349 3.75002705708128 H -3.35194390026525 -6.72938027311579 5.52855857134009 H -1.61574198906932 -6.64003147561665 5.82419425847582 H -2.19175387604019 -7.89282006691065 3.70852139639530 H -1.09464106262649 -6.51026132037004 3.49877221508360 H -6.22757508360344 -7.27547974706664 3.18445669355514 H -5.03881235116815 -7.40667304966101 4.48953284590397 H -4.63062496070220 -6.67839320292034 1.56534705346453 H -3.90945372716804 -8.06343238381303 2.41987879519354 H -2.55553386969293 -4.32095427132656 0.03052322463749 H -4.09496622943532 -5.07748627627006 0.43533703497242 H -1.39522556054264 -5.36354427500659 1.81615549044633 H -2.23966100421518 -6.63570550902608 0.88583097596106 C 1.72811183412758 0.12485219806805 2.98784296789115 C 0.69065812025516 1.12154684013809 3.49186876959414 C -0.18280035300842 0.53234242832401 4.59740422172159 O -0.98664698215344 -0.56000355463338 4.13448714574771 C -2.15898149235509 -0.23322147711051 3.53652584757090 O -2.49971705793645 0.90999861956261 3.29825716405795 N -2.88524896903129 -1.32077043153083 3.24938662731711 C -3.97867381888917 -1.29546325205028 2.31335769185591 C -3.71147130596888 -2.31825571533894 1.18883834037014 C -4.95511047896660 -2.32856917533330 0.25567085077000 C -4.60378712591540 -2.42792303361999 -1.22527756022779 C -3.80997813318130 -1.20293375704008 -1.68870975411253 C -2.88361532090482 -0.67683992984246 -0.58372958360248 C -2.48756006809722 -1.77918839276932 0.39486450778344 C -8.76228943743964 -0.05213151157381 10.15984228904204 C -9.00407022486617 -1.13435447447417 9.11464176010278 C -7.99984801928486 -2.27186852400437 9.26094111732878 O -8.26006711308019 -3.26621785963061 8.26098631455152 C -7.20570765014775 -3.83612961394898 7.65277863086490 O -6.04217979261796 -3.57408507211298 7.88600037618709 N -7.62611510205252 -4.74855123387327 6.75197726882936 C -6.72704607136534 -5.48419351874831 5.89748497477302 C -6.59427136249574 -4.89860871324845 4.46308340110247 C -7.87951690504052 -5.15347363074754 3.64851419490103 C -7.80733518533524 -4.33847615892693 2.36227853130690 C -7.94583133154569 -2.84188262102969 2.66533093456380 C -7.45946801085206 -2.50757965580237 4.08069227037557 C -6.30334801840762 -3.38765897166869 4.53370679770361 C -6.27849332597175 2.70266395927757 4.78958480931497 C -5.65381090275411 1.34232524555556 4.50335731133204 C -5.62144746288408 0.48154095356570 5.76407236256282 O -5.02952249262330 -0.79974325507480 5.52087057130004 C -3.78568183871953 -1.01047709452086 6.02720566066432 O -3.15473020225300 -0.16664014104592 6.63805325711925 N -3.38411688663055 -2.26985551382724 5.82572267772204 C -2.03303560199095 -2.67918288789432 6.11841138962263 C -1.94319676444033 -4.20001541513016 6.30007732228563 C -2.73821284890478 -4.60183148011526 7.56529479616349 C -2.14541685411627 -4.07368229778911 8.87293820807936 C -0.61971105055168 -4.25346199949092 8.95313498396373 C -0.10675535286880 -5.15762835067141 7.83745430594359 C -0.42960519949863 -4.53325487589860 6.48311487860084 H 2.41144051451241 -0.14561682378366 3.78910399187334 H 2.29915024296991 0.55857870357835 2.17177564946581 H 1.24132150749718 -0.78057668752640 2.63096430047652 H 0.04051005258412 1.44111019564844 2.67465857092643 H 1.18499749026360 2.00519149601820 3.89655841492153 H -0.84735095352869 1.29625788356279 5.01357926748301 H 0.42707630895061 0.10410453298624 5.39577495973913 H -2.58618464764815 -2.27637628613233 3.43888070793416 H -4.05168861056008 -0.28219122993962 1.91340272403911 H -4.91569859569348 -1.52450718149088 2.83085216471400 H -5.59044426155070 -3.16758684605330 0.54620531145091 H -5.52390415626301 -1.40978151638079 0.41437828415229 H -5.52417189407796 -2.50826580919044 -1.80610327804518 H -4.02584637816873 -3.33369405907786 -1.40416516488923 H -3.22386342941587 -1.47164737944779 -2.56859321751367 H -4.49575536026377 -0.40729164218075 -1.98272471023205 H -3.37318910149695 0.13056364133554 -0.03558249711377 H -1.97954742991961 -0.25375690958795 -1.02600606476346 H -1.99651895648937 -2.57226668736659 -0.16661107084616 H -1.75284287947210 -1.39419682880071 1.10746578390357 H -7.76023110729968 0.35855133382455 10.05831350909189 H -8.86734233216171 -0.45974957490364 11.16181628145166 H -9.48062389880569 0.75308466439795 10.03516858266435 H -8.91528930212213 -0.71257810351591 8.11164752400956 H -10.01020720021289 -1.54203873280998 9.22100442951888 H -8.09410496235326 -2.75085739945353 10.24135315922523 H -6.97064672227166 -1.91548027260699 9.14216675135263 H -8.62100433534264 -4.84684032921356 6.62573903738173 H -7.06288612298900 -6.52342222660980 5.84855654929545 H -5.73813870670992 -5.44126485814682 6.36591134249279 H -7.97234392769763 -6.21601866444524 3.42330842197498 H -8.75394518874874 -4.86032746848936 4.22922468351255 H -8.58266489635777 -4.65226200756741 1.66362330648686 H -6.83400937675636 -4.53594536053810 1.89946527726646 H -7.37341838330075 -2.26885850408922 1.93531483973267 H -8.98939445223322 -2.53731236982140 2.57533431202428 H -8.27937999602611 -2.63055145633981 4.79331527358888 H -7.14789393452933 -1.46319759642860 4.13365811268182 H -6.01363277549870 -3.10024150955060 5.54416913196690 H -5.40977121634001 -3.24103012917777 3.85724034363562 H -6.29119594918545 3.30120992599623 3.88334828686489 H -5.70216823852868 3.23041909634127 5.54506143830708 H -7.29839679402953 2.58503292638126 5.14741011740295 H -6.22720702383775 0.82215364173002 3.73248391696932 H -4.63238872906442 1.46253029096804 4.13472853218623 H -6.63549511513204 0.27951255948167 6.12189316004129 H -5.04936984794406 0.98406948178150 6.55088340701489 H -3.80245804430587 -2.90946465233834 5.13184718168940 H -1.70796406607765 -2.15943132608594 7.02246550004474 H -1.36606823891468 -2.37968211766901 5.29942540196925 H -3.75910107573546 -4.22509113242929 7.46146731536398 H -2.79071841099972 -5.68966118558384 7.61509430574180 H -2.40532234883602 -3.01959335300287 8.98765694081630 H -2.63168658499456 -4.60617634812190 9.69235905571861 H -0.34212580597992 -4.66910690441836 9.92226520821267 H -0.12835681941924 -3.28235433463150 8.86043004800857 H -0.55593843005864 -6.14735685632580 7.92727395890980 H 0.97506336834986 -5.27359517386870 7.92701405761358 H -0.09652587769475 -5.18517593467502 5.67294282559353 H 0.14289197050426 -3.60660049292644 6.39214210260557 Bond Distances (Angstroems) --------------------------- N1-C2=1.4532 N1-Mo8=2.0384 N1-C32=1.4577 C2-N1=1.4532 C2-C3=1.5264 C2-H20=1.0960 C2-H21=1.1043 C3-C2=1.5264 C3-N4=1.4621 C3-H22=1.0949 C3-H23=1.0975 N4-C3=1.4621 N4-C5=1.4718 N4-Mo8=2.1466 N4-C11=1.4657 C5-N4=1.4718 C5-C6=1.5314 C5-H18=1.0928 C5-H19=1.0964 C6-C5=1.5314 C6-N7=1.4446 C6-H16=1.0980 C6-H17=1.1012 N7-C6=1.4446 N7-Mo8=1.9226 N7-C46=1.4405 Mo8-N1=2.0384 Mo8-N4=2.1466 Mo8-N7=1.9226 Mo8-N9=2.0000 Mo8-C10=2.7990 Mo8-C51=2.8083 Mo8-H105=1.9620 Mo8-H113=2.0559 N9-Mo8=2.0000 N9-C10=1.4523 N9-C60=1.4532 C10-Mo8=2.7990 C10-N9=1.4523 C10-C11=1.5282 C10-H12=1.0994 C10-H13=1.0960 C11-N4=1.4657 C11-C10=1.5282 C11-H14=1.0954 C11-H15=1.0941 H12-C10=1.0994 H13-C10=1.0960 H14-C11=1.0954 H15-C11=1.0941 H16-C6=1.0980 H17-C6=1.1012 H18-C5=1.0928 H19-C5=1.0964 H20-C2=1.0960 H21-C2=1.1043 H22-C3=1.0949 H23-C3=1.0975 C24-C25=1.5244 C24-H66=1.0872 C24-H67=1.0864 C24-H68=1.0882 C25-C24=1.5244 C25-C26=1.5272 C25-H69=1.0921 C25-H70=1.0904 C26-C25=1.5272 C26-O27=1.4331 C26-H71=1.0947 C26-H72=1.0921 O27-C26=1.4331 O27-C28=1.3560 C28-O27=1.3560 C28-O29=1.2165 C28-N30=1.3389 O29-C28=1.2165 N30-C28=1.3389 N30-C31=1.4396 N30-H73=1.0191 C31-N30=1.4396 C31-C32=1.5434 C31-H74=1.0918 C31-H75=1.0947 C32-N1=1.4577 C32-C31=1.5434 C32-C33=1.5548 C32-C37=1.5553 C33-C32=1.5548 C33-C34=1.5253 C33-H76=1.0918 C33-H77=1.0922 C34-C33=1.5253 C34-C35=1.5315 C34-H78=1.0913 C34-H79=1.0892 C35-C34=1.5315 C35-C36=1.5349 C35-H80=1.0908 C35-H81=1.0908 C36-C35=1.5349 C36-C37=1.5263 C36-H82=1.0918 C36-H83=1.0918 C37-C32=1.5553 C37-C36=1.5263 C37-H84=1.0887 C37-H85=1.0935 C38-C39=1.5238 C38-H86=1.0877 C38-H87=1.0868 C38-H88=1.0862 C39-C38=1.5238 C39-C40=1.5244 C39-H89=1.0917 C39-H90=1.0908 C40-C39=1.5244 C40-O41=1.4340 C40-H91=1.0952 C40-H92=1.0956 O41-C40=1.4340 O41-C42=1.3440 C42-O41=1.3440 C42-O43=1.2153 C42-N44=1.3493 O43-C42=1.2153 N44-C42=1.3493 N44-C45=1.4421 N44-H93=1.0077 C45-N44=1.4421 C45-C46=1.5550 C45-H94=1.0932 C45-H95=1.0951 C46-N7=1.4405 C46-C45=1.5550 C46-C47=1.5428 C46-C51=1.5403 C47-C46=1.5428 C47-C48=1.5244 C47-H96=1.0901 C47-H97=1.0899 C48-C47=1.5244 C48-C49=1.5332 C48-H98=1.0898 C48-H99=1.0957 C49-C48=1.5332 C49-C50=1.5335 C49-H100=1.0904 C49-H101=1.0908 C50-C49=1.5335 C50-C51=1.5220 C50-H102=1.0933 C50-H103=1.0912 C51-Mo8=2.8083 C51-C46=1.5403 C51-C50=1.5220 C51-H104=1.0898 C51-H105=1.1303 C52-C53=1.5240 C52-H106=1.0861 C52-H107=1.0869 C52-H108=1.0872 C53-C52=1.5240 C53-C54=1.5269 C53-H109=1.0925 C53-H110=1.0925 C54-C53=1.5269 C54-O55=1.4322 C54-H111=1.0941 C54-H112=1.0949 O55-C54=1.4322 O55-C56=1.3594 C56-O55=1.3594 C56-O57=1.2179 C56-N58=1.3371 O57-C56=1.2179 N58-C56=1.3371 N58-C59=1.4417 N58-H113=1.0323 C59-N58=1.4417 C59-C60=1.5343 C59-H114=1.0923 C59-H115=1.0979 C60-N9=1.4532 C60-C59=1.5343 C60-C61=1.5473 C60-C65=1.5606 C61-C60=1.5473 C61-C62=1.5298 C61-H116=1.0931 C61-H117=1.0902 C62-C61=1.5298 C62-C63=1.5384 C62-H118=1.0917 C62-H119=1.0915 C63-C62=1.5384 C63-C64=1.5249 C63-H120=1.0904 C63-H121=1.0923 C64-C63=1.5249 C64-C65=1.5259 C64-H122=1.0906 C64-H123=1.0917 C65-C60=1.5606 C65-C64=1.5259 C65-H124=1.0919 C65-H125=1.0930 H66-C24=1.0872 H67-C24=1.0864 H68-C24=1.0882 H69-C25=1.0921 H70-C25=1.0904 H71-C26=1.0947 H72-C26=1.0921 H73-N30=1.0191 H74-C31=1.0918 H75-C31=1.0947 H76-C33=1.0918 H77-C33=1.0922 H78-C34=1.0913 H79-C34=1.0892 H80-C35=1.0908 H81-C35=1.0908 H82-C36=1.0918 H83-C36=1.0918 H84-C37=1.0887 H85-C37=1.0935 H86-C38=1.0877 H87-C38=1.0868 H88-C38=1.0862 H89-C39=1.0917 H90-C39=1.0908 H91-C40=1.0952 H92-C40=1.0956 H93-N44=1.0077 H94-C45=1.0932 H95-C45=1.0951 H96-C47=1.0901 H97-C47=1.0899 H98-C48=1.0898 H99-C48=1.0957 H100-C49=1.0904 H101-C49=1.0908 H102-C50=1.0933 H103-C50=1.0912 H104-C51=1.0898 H105-Mo8=1.9620 H105-C51=1.1303 H106-C52=1.0861 H107-C52=1.0869 H108-C52=1.0872 H109-C53=1.0925 H110-C53=1.0925 H111-C54=1.0941 H112-C54=1.0949 H113-Mo8=2.0559 H113-N58=1.0323 H114-C59=1.0923 H115-C59=1.0979 H116-C61=1.0931 H117-C61=1.0902 H118-C62=1.0917 H119-C62=1.0915 H120-C63=1.0904 H121-C63=1.0923 H122-C64=1.0906 H123-C64=1.0917 H124-C65=1.0919 H125-C65=1.0930 C H Rav=1.0929 sigma=0.0057 Rmin=1.0861 Rmax=1.1303 69 C C Rav=1.5340 sigma=0.0109 Rmin=1.5220 Rmax=1.5606 30 N H Rav=1.0197 sigma=0.0100 Rmin=1.0077 Rmax=1.0323 3 N C Rav=1.4300 sigma=0.0451 Rmin=1.3371 Rmax=1.4718 15 O C Rav=1.3343 sigma=0.0895 Rmin=1.2153 Rmax=1.4340 9 Mo H Rav=2.0089 sigma=0.0469 Rmin=1.9620 Rmax=2.0559 2 Mo C Rav=2.8036 sigma=0.0047 Rmin=2.7990 Rmax=2.8083 2 Mo N Rav=2.0269 sigma=0.0807 Rmin=1.9226 Rmax=2.1466 4 selected bond angles (degree) -------------------- Mo8-N1-C2=111.21 C32-N1-C2=113.36 C32-N1-Mo8=134.29 C3-C2-N1=110.26 H20-C2-N1=112.95 H20-C2-C3=106.58 H21-C2-N1=110.38 H21-C2-C3=110.09 H21-C2-H20=106.45 N4-C3-C2=109.85 H22-C3-C2=107.17 H22-C3-N4=107.73 H23-C3-C2=110.97 H23-C3-N4=111.68 H23-C3-H22=109.28 C5-N4-C3=110.32 Mo8-N4-C3=106.95 Mo8-N4-C5=105.97 C11-N4-C3=112.42 C11-N4-C5=111.95 C11-N4-Mo8=108.89 C6-C5-N4=111.58 H18-C5-N4=107.50 H18-C5-C6=107.08 H19-C5-N4=110.70 H19-C5-C6=110.99 H19-C5-H18=108.81 N7-C6-C5=106.76 H16-C6-C5=108.18 H16-C6-N7=112.62 H17-C6-C5=110.59 H17-C6-N7=111.47 H17-C6-H16=107.21 Mo8-N7-C6=117.56 C46-N7-C6=120.21 C46-N7-Mo8=121.03 N4-Mo8-N1= 82.88 N7-Mo8-N1=114.68 N7-Mo8-N4= 82.60 N9-Mo8-N1=129.86 N9-Mo8-N4= 82.17 N9-Mo8-N7=110.37 C10-Mo8-N1=130.90 C10-Mo8-N4= 57.40 C10-Mo8-N7= 89.51 C10-Mo8-N9= 29.70 C51-Mo8-N1=107.07 C51-Mo8-N4=137.46 C51-Mo8-N7= 55.39 C51-Mo8-N9=116.10 C51-Mo8-C10=121.53 H105-Mo8-N1= 90.14 H105-Mo8-N4=144.21 H105-Mo8-N7= 68.57 H105-Mo8-N9=126.90 H105-Mo8-C10=138.95 H105-Mo8-C51= 18.37 H113-Mo8-N1=112.34 H113-Mo8-N4=151.82 H113-Mo8-N7=109.72 H113-Mo8-N9= 69.85 H113-Mo8-C10= 96.46 H113-Mo8-C51= 62.83 H113-Mo8-H105= 62.24 C10-N9-Mo8=107.27 C60-N9-Mo8=137.17 C60-N9-C10=113.28 N9-C10-Mo8= 43.03 C11-C10-Mo8= 80.74 C11-C10-N9=109.02 H12-C10-Mo8= 91.44 H12-C10-N9=110.35 H12-C10-C11=109.90 H13-C10-Mo8=154.60 H13-C10-N9=112.46 H13-C10-C11=108.17 H13-C10-H12=106.88 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=325.44 C3-C2-N1-C32=155.83 H20-C2-N1-Mo8=206.32 H20-C2-N1-C32= 36.72 H21-C2-N1-Mo8= 87.29 H21-C2-N1-C32=277.68 N4-C3-C2-N1= 49.13 N4-C3-C2-H20=172.05 N4-C3-C2-H21=287.11 H22-C3-C2-N1=292.36 H22-C3-C2-H20= 55.28 H22-C3-C2-H21=170.34 H23-C3-C2-N1=173.11 H23-C3-C2-H20=296.04 H23-C3-C2-H21= 51.09 C5-N4-C3-C2= 77.01 C5-N4-C3-H22=193.43 C5-N4-C3-H23=313.44 Mo8-N4-C3-C2=322.20 Mo8-N4-C3-H22= 78.62 Mo8-N4-C3-H23=198.63 C11-N4-C3-C2=202.74 C11-N4-C3-H22=319.16 C11-N4-C3-H23= 79.17 C6-C5-N4-C3=209.82 C6-C5-N4-Mo8=325.24 C6-C5-N4-C11= 83.81 H18-C5-N4-C3=326.95 H18-C5-N4-Mo8= 82.37 H18-C5-N4-C11=200.95 H19-C5-N4-C3= 85.67 H19-C5-N4-Mo8=201.09 H19-C5-N4-C11=319.67 N7-C6-C5-N4= 43.56 N7-C6-C5-H18=286.18 N7-C6-C5-H19=167.54 H16-C6-C5-N4=165.00 H16-C6-C5-H18= 47.62 H16-C6-C5-H19=288.99 H17-C6-C5-N4=282.13 H17-C6-C5-H18=164.74 H17-C6-C5-H19= 46.11 Mo8-N7-C6-C5=328.18 Mo8-N7-C6-H16=209.60 Mo8-N7-C6-H17= 89.06 C46-N7-C6-C5=160.59 C46-N7-C6-H16= 42.01 C46-N7-C6-H17=281.46 N4-Mo8-N1-C2= 10.74 N4-Mo8-N1-C32=177.36 N7-Mo8-N1-C2=292.30 N7-Mo8-N1-C32= 98.92 N9-Mo8-N1-C2= 84.29 N9-Mo8-N1-C32=250.91 C10-Mo8-N1-C2= 44.98 C10-Mo8-N1-C32=211.60 C51-Mo8-N1-C2=233.15 C51-Mo8-N1-C32= 39.77 H105-Mo8-N1-C2=225.94 H105-Mo8-N1-C32= 32.56 H113-Mo8-N1-C2=166.11 H113-Mo8-N1-C32=332.73 N1-Mo8-N4-C3= 15.52 N1-Mo8-N4-C5=257.82 N1-Mo8-N4-C11=137.23 N7-Mo8-N4-C3=131.66 N7-Mo8-N4-C5= 13.96 N7-Mo8-N4-C11=253.38 N9-Mo8-N4-C3=243.51 N9-Mo8-N4-C5=125.82 N9-Mo8-N4-C11= 5.23 C10-Mo8-N4-C3=225.84 C10-Mo8-N4-C5=108.14 C10-Mo8-N4-C11=347.56 C51-Mo8-N4-C3=123.07 C51-Mo8-N4-C5= 5.37 C51-Mo8-N4-C11=244.78 H105-Mo8-N4-C3= 95.78 H105-Mo8-N4-C5=338.08 H105-Mo8-N4-C11=217.49 H113-Mo8-N4-C3=250.22 H113-Mo8-N4-C5=132.52 H113-Mo8-N4-C11= 11.93 N1-Mo8-N7-C6= 89.33 N1-Mo8-N7-C46=256.82 N4-Mo8-N7-C6= 10.72 N4-Mo8-N7-C46=178.20 N9-Mo8-N7-C6=291.95 N9-Mo8-N7-C46= 99.44 C10-Mo8-N7-C6=313.55 C10-Mo8-N7-C46=121.04 C51-Mo8-N7-C6=183.66 C51-Mo8-N7-C46=351.15 H105-Mo8-N7-C6=169.11 H105-Mo8-N7-C46=336.59 H113-Mo8-N7-C6=216.86 H113-Mo8-N7-C46= 24.35 C10-N9-Mo8-N1=255.06 C10-N9-Mo8-N4=328.92 C10-N9-Mo8-N7= 47.98 C10-N9-Mo8-C51=108.46 C10-N9-Mo8-H105=125.95 C10-N9-Mo8-H113=152.29 C60-N9-Mo8-N1= 94.27 C60-N9-Mo8-N4=168.14 C60-N9-Mo8-N7=247.19 C60-N9-Mo8-C10=199.21 C60-N9-Mo8-C51=307.67 C60-N9-Mo8-H105=325.16 C60-N9-Mo8-H113=351.50 Mo8-C10-N9-C60=165.91 C11-C10-N9-Mo8= 51.77 C11-C10-N9-C60=217.67 H12-C10-N9-Mo8=290.98 H12-C10-N9-C60= 96.88 H13-C10-N9-Mo8=171.74 H13-C10-N9-C60=337.64 CMA Distance (Angstroems) --------------------------- R(CMA): 3.4213 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 290 : : # atomic orbitals 289 : : # shells 179 : : # electrons 305 : : 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 -169.5011045 -0.169501E+03 0.202E-04 2.03 0.0 T 2 -169.5011045 0.114053E-08 0.455E-04 2.03 19.6 T 3 -169.5011045 -0.141932E-08 0.991E-05 2.03 90.3 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7664910 -20.8573 ... ... ... ... 147 2.0000 -0.4175437 -11.3619 148 2.0000 -0.4109894 -11.1836 149 2.0000 -0.3729760 -10.1492 150 2.0000 -0.3634635 -9.8903 151 2.0000 -0.3439979 -9.3607 152 1.9788 -0.3103720 -8.4457 153 1.0212 -0.3030913 -8.2475 (HOMO) 154 -0.2283172 -6.2128 (LUMO) 155 -0.2264542 -6.1621 156 -0.2199925 -5.9863 157 -0.2167980 -5.8994 158 -0.2087733 -5.6810 ... ... ... 289 2.6526951 72.1835 ------------------------------------------------------------- HL-Gap 0.0747740 Eh 2.0347 eV Fermi-level -0.2862180 Eh -7.7884 eV SCC (total) 0 d, 0 h, 0 min, 0.141 sec SCC setup ... 0 min, 0.003 sec ( 1.912%) Dispersion ... 0 min, 0.002 sec ( 1.473%) classical contributions ... 0 min, 0.000 sec ( 0.239%) integral evaluation ... 0 min, 0.011 sec ( 7.977%) iterations ... 0 min, 0.053 sec ( 37.683%) molecular gradient ... 0 min, 0.071 sec ( 49.890%) printout ... 0 min, 0.001 sec ( 0.795%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -167.523231426437 Eh :: :: total w/o Gsasa/hb -167.481307256319 Eh :: :: gradient norm 0.000483438670 Eh/a0 :: :: HOMO-LUMO gap 2.034704890883 eV :: ::.................................................:: :: SCC energy -169.501104468160 Eh :: :: -> isotropic ES 0.287823154664 Eh :: :: -> anisotropic ES 0.003278091396 Eh :: :: -> anisotropic XC 0.064636061132 Eh :: :: -> dispersion -0.166555293967 Eh :: :: -> Gsolv -0.099777718677 Eh :: :: -> Gelec -0.057853548558 Eh :: :: -> Gsasa -0.046448049990 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.966014761147 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00048 estimated CPU time 23.49 min estimated wall time 3.92 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -6.64 6.75 15.68 19.24 22.13 24.04 eigval : 28.09 30.00 35.25 40.42 42.21 44.31 eigval : 49.06 52.23 56.14 63.08 65.51 67.45 eigval : 70.39 74.56 75.75 80.96 83.10 87.06 eigval : 94.20 96.91 97.58 110.22 114.49 117.96 eigval : 122.84 138.05 151.89 155.26 167.74 171.70 eigval : 173.48 178.63 192.57 195.96 203.86 212.64 eigval : 216.20 219.75 222.78 224.89 232.05 233.02 eigval : 236.12 253.09 253.67 258.96 269.03 281.32 eigval : 285.08 290.86 303.36 306.60 314.59 317.68 eigval : 329.10 333.96 335.15 350.26 363.03 366.92 eigval : 371.66 373.27 379.96 388.13 393.28 399.36 eigval : 400.49 418.65 430.86 439.05 441.96 452.22 eigval : 463.01 468.88 473.91 474.72 486.77 497.32 eigval : 506.42 532.85 542.88 545.41 546.10 559.81 eigval : 570.74 573.61 583.98 586.98 596.88 599.34 eigval : 624.24 648.68 655.42 671.06 672.15 680.64 eigval : 682.34 685.14 710.49 760.98 763.29 767.25 eigval : 788.61 790.48 792.37 796.37 796.88 801.47 eigval : 803.86 852.14 854.30 857.19 858.89 879.05 eigval : 886.36 892.64 895.61 898.23 901.47 904.86 eigval : 905.68 908.49 914.17 923.29 928.43 937.46 eigval : 944.35 955.71 960.99 964.80 965.18 967.79 eigval : 969.32 970.96 973.45 978.33 982.71 984.34 eigval : 988.95 989.69 1000.00 1010.37 1011.04 1016.94 eigval : 1023.57 1033.20 1037.13 1038.80 1040.91 1049.94 eigval : 1053.30 1061.15 1065.50 1072.59 1083.64 1089.62 eigval : 1091.12 1091.29 1095.45 1097.97 1100.98 1104.29 eigval : 1105.59 1110.44 1112.33 1115.27 1119.28 1120.30 eigval : 1123.96 1126.01 1127.53 1131.57 1135.77 1139.05 eigval : 1140.15 1146.27 1147.14 1148.19 1153.86 1157.37 eigval : 1158.25 1162.86 1163.33 1165.08 1165.41 1169.87 eigval : 1172.19 1175.88 1183.49 1188.41 1190.80 1194.67 eigval : 1201.32 1209.89 1214.76 1217.22 1225.22 1229.34 eigval : 1230.56 1233.06 1233.54 1236.40 1237.51 1238.54 eigval : 1240.48 1242.88 1246.29 1249.16 1257.11 1257.44 eigval : 1259.57 1260.66 1263.59 1268.21 1274.99 1277.52 eigval : 1292.82 1298.52 1303.57 1305.25 1307.45 1311.80 eigval : 1315.33 1318.96 1320.58 1325.85 1326.31 1328.86 eigval : 1332.78 1334.84 1339.75 1340.13 1341.02 1342.56 eigval : 1344.68 1345.75 1347.88 1349.39 1349.70 1350.99 eigval : 1352.32 1352.42 1354.09 1356.00 1358.28 1369.95 eigval : 1385.67 1398.70 1405.87 1406.63 1411.05 1414.90 eigval : 1427.51 1434.30 1437.80 1438.20 1441.21 1448.81 eigval : 1463.18 1464.55 1465.93 1469.37 1471.36 1472.86 eigval : 1475.09 1479.82 1480.83 1481.92 1485.55 1485.81 eigval : 1486.73 1489.58 1490.23 1490.99 1491.73 1492.06 eigval : 1495.47 1496.75 1497.25 1497.56 1497.75 1499.18 eigval : 1503.23 1505.31 1509.87 1513.49 1517.44 1521.32 eigval : 1718.03 1731.52 1734.94 2446.83 2780.81 2827.47 eigval : 2842.05 2893.94 2895.99 2898.19 2908.00 2912.15 eigval : 2918.95 2924.03 2925.00 2925.71 2926.31 2927.92 eigval : 2930.80 2937.26 2938.42 2940.14 2942.65 2945.09 eigval : 2947.94 2952.38 2953.17 2953.31 2955.07 2957.16 eigval : 2959.06 2961.42 2963.78 2969.07 2970.49 2972.15 eigval : 2974.30 2974.61 2977.09 2978.50 2979.28 2980.71 eigval : 2981.50 2981.70 2985.14 2985.18 2985.43 2986.21 eigval : 2986.39 2989.82 2991.44 2992.14 2994.25 2995.33 eigval : 2996.51 2996.81 2997.39 2999.14 2999.26 3003.14 eigval : 3005.30 3005.66 3007.25 3013.84 3030.15 3035.49 eigval : 3037.63 3039.86 3043.16 3045.57 3048.31 3052.01 eigval : 3052.47 3176.93 3454.87 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7664910 -20.8573 ... ... ... ... 141 2.0000 -0.4342143 -11.8156 142 2.0000 -0.4340756 -11.8118 143 2.0000 -0.4322572 -11.7623 144 2.0000 -0.4296647 -11.6918 145 2.0000 -0.4263721 -11.6022 146 2.0000 -0.4224613 -11.4958 147 2.0000 -0.4175438 -11.3619 148 2.0000 -0.4109895 -11.1836 149 2.0000 -0.3729761 -10.1492 150 2.0000 -0.3634636 -9.8903 151 2.0000 -0.3439980 -9.3607 152 1.9788 -0.3103725 -8.4457 153 1.0212 -0.3030917 -8.2475 (HOMO) 154 -0.2283174 -6.2128 (LUMO) 155 -0.2264542 -6.1621 156 -0.2199927 -5.9863 157 -0.2167982 -5.8994 158 -0.2087735 -5.6810 159 -0.1960103 -5.3337 160 -0.0722160 -1.9651 161 -0.0616423 -1.6774 162 -0.0471757 -1.2837 163 -0.0443655 -1.2072 164 -0.0214124 -0.5827 ... ... ... 289 2.6526947 72.1835 ------------------------------------------------------------- HL-Gap 0.0747743 Eh 2.0347 eV Fermi-level -0.2862183 Eh -7.7884 eV # Z covCN q C6AA α(0) 1 7 N 2.671 -0.329 28.474 7.925 2 6 C 3.892 0.029 20.034 6.363 3 6 C 3.883 -0.009 20.679 6.465 4 7 N 3.556 -0.034 21.886 6.948 5 6 C 3.895 -0.011 20.725 6.472 6 6 C 3.893 0.019 20.203 6.390 7 7 N 2.697 -0.257 26.674 7.671 8 42 Mo 6.014 -0.068 403.021 41.290 9 7 N 2.677 -0.309 27.943 7.851 10 6 C 4.003 0.028 20.021 6.357 11 6 C 3.852 -0.011 20.731 6.476 12 1 H 0.923 0.030 2.588 2.516 13 1 H 0.924 0.032 2.558 2.501 14 1 H 0.924 0.060 2.196 2.317 15 1 H 0.924 0.060 2.200 2.320 16 1 H 0.923 0.043 2.408 2.427 17 1 H 0.923 0.031 2.568 2.506 18 1 H 0.924 0.080 1.979 2.200 19 1 H 0.924 0.062 2.177 2.307 20 1 H 0.924 0.027 2.628 2.535 21 1 H 0.923 0.027 2.636 2.539 22 1 H 0.924 0.062 2.171 2.304 23 1 H 0.924 0.056 2.241 2.341 24 6 C 3.752 -0.109 22.636 6.785 25 6 C 3.799 -0.063 21.710 6.634 26 6 C 3.697 0.084 19.336 6.290 27 8 O 1.705 -0.333 19.583 5.975 28 6 C 2.653 0.422 19.911 7.300 29 8 O 0.858 -0.523 24.307 6.610 30 7 N 2.693 -0.283 27.296 7.759 31 6 C 3.755 0.026 20.193 6.407 32 6 C 3.851 0.082 19.190 6.231 33 6 C 3.806 -0.071 21.850 6.654 34 6 C 3.802 -0.061 21.673 6.628 35 6 C 3.803 -0.064 21.725 6.636 36 6 C 3.802 -0.058 21.618 6.620 37 6 C 3.807 -0.064 21.724 6.635 38 6 C 3.753 -0.116 22.784 6.807 39 6 C 3.799 -0.064 21.721 6.636 40 6 C 3.695 0.078 19.445 6.308 41 8 O 1.707 -0.305 19.072 5.896 42 6 C 2.649 0.407 20.142 7.342 43 8 O 0.857 -0.519 24.219 6.598 44 7 N 2.686 -0.205 25.458 7.494 45 6 C 3.743 -0.003 20.706 6.492 46 6 C 3.956 0.083 19.144 6.217 47 6 C 3.806 -0.076 21.938 6.668 48 6 C 3.805 -0.058 21.609 6.618 49 6 C 3.803 -0.065 21.754 6.640 50 6 C 3.802 -0.061 21.664 6.627 51 6 C 4.061 -0.064 21.649 6.609 52 6 C 3.753 -0.115 22.767 6.804 53 6 C 3.799 -0.061 21.683 6.630 54 6 C 3.695 0.079 19.421 6.304 55 8 O 1.705 -0.333 19.586 5.975 56 6 C 2.653 0.427 19.829 7.285 57 8 O 0.858 -0.534 24.554 6.644 58 7 N 2.720 -0.288 27.426 7.778 59 6 C 3.756 0.026 20.194 6.407 60 6 C 3.852 0.085 19.133 6.221 61 6 C 3.805 -0.070 21.828 6.651 62 6 C 3.800 -0.060 21.651 6.625 63 6 C 3.804 -0.062 21.697 6.631 64 6 C 3.802 -0.060 21.648 6.624 65 6 C 3.807 -0.074 21.908 6.663 66 1 H 0.925 0.050 2.314 2.379 67 1 H 0.925 0.057 2.231 2.336 68 1 H 0.925 0.034 2.534 2.490 69 1 H 0.924 0.046 2.377 2.411 70 1 H 0.924 0.059 2.208 2.324 71 1 H 0.924 0.042 2.417 2.431 72 1 H 0.924 0.057 2.233 2.337 73 1 H 0.893 0.309 0.685 1.296 74 1 H 0.924 0.047 2.355 2.400 75 1 H 0.924 0.041 2.433 2.439 76 1 H 0.924 0.042 2.419 2.432 77 1 H 0.924 0.026 2.651 2.546 78 1 H 0.924 0.046 2.374 2.409 79 1 H 0.925 0.040 2.447 2.446 80 1 H 0.924 0.043 2.412 2.429 81 1 H 0.924 0.040 2.453 2.449 82 1 H 0.924 0.021 2.722 2.580 83 1 H 0.924 0.036 2.509 2.477 84 1 H 0.925 0.041 2.440 2.443 85 1 H 0.924 0.004 2.984 2.701 86 1 H 0.925 0.041 2.439 2.442 87 1 H 0.925 0.052 2.295 2.369 88 1 H 0.925 0.061 2.191 2.315 89 1 H 0.924 0.044 2.391 2.418 90 1 H 0.924 0.063 2.162 2.299 91 1 H 0.924 0.057 2.233 2.337 92 1 H 0.924 0.045 2.380 2.412 93 1 H 0.860 0.199 1.113 1.652 94 1 H 0.924 0.058 2.226 2.333 95 1 H 0.924 0.070 2.087 2.259 96 1 H 0.925 0.048 2.344 2.394 97 1 H 0.925 0.044 2.395 2.420 98 1 H 0.925 0.053 2.283 2.363 99 1 H 0.924 0.047 2.361 2.403 100 1 H 0.924 0.036 2.505 2.475 101 1 H 0.924 0.051 2.308 2.376 102 1 H 0.924 0.042 2.427 2.436 103 1 H 0.924 0.031 2.573 2.509 104 1 H 0.925 0.048 2.351 2.398 105 1 H 1.626 0.116 1.638 1.998 106 1 H 0.925 0.060 2.196 2.318 107 1 H 0.925 0.047 2.355 2.400 108 1 H 0.925 0.055 2.262 2.352 109 1 H 0.924 0.040 2.453 2.449 110 1 H 0.924 0.043 2.411 2.428 111 1 H 0.924 0.054 2.276 2.359 112 1 H 0.924 0.050 2.317 2.380 113 1 H 1.394 0.325 0.634 1.243 114 1 H 0.924 0.044 2.393 2.419 115 1 H 0.924 0.044 2.401 2.423 116 1 H 0.924 0.039 2.459 2.452 117 1 H 0.924 0.038 2.481 2.463 118 1 H 0.924 0.017 2.780 2.607 119 1 H 0.924 0.040 2.448 2.447 120 1 H 0.924 0.046 2.368 2.407 121 1 H 0.924 0.028 2.621 2.532 122 1 H 0.924 0.043 2.415 2.430 123 1 H 0.924 0.045 2.386 2.415 124 1 H 0.924 0.041 2.431 2.438 125 1 H 0.924 0.021 2.713 2.576 Mol. C6AA /au·bohr⁶ : 137377.208414 Mol. C8AA /au·bohr⁸ : 3393735.976759 Mol. α(0) /au : 560.286103 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 3.168 -- 2 C 1.006 32 C 1.002 8 Mo 0.891 2 6 C 3.993 -- 1 N 1.006 3 C 0.987 20 H 0.948 21 H 0.942 3 6 C 3.971 -- 2 C 0.987 4 N 0.970 23 H 0.964 22 H 0.951 4 7 N 3.557 -- 11 C 0.970 3 C 0.970 5 C 0.966 8 Mo 0.546 5 6 C 3.967 -- 6 C 0.987 4 N 0.966 19 H 0.962 18 H 0.949 6 6 C 3.991 -- 7 N 1.000 5 C 0.987 16 H 0.955 17 H 0.947 7 7 N 3.301 -- 8 Mo 1.076 6 C 1.000 46 C 0.998 8 42 Mo 4.863 -- 7 N 1.076 9 N 0.931 1 N 0.891 4 N 0.546 105 H 0.153 51 C 0.122 113 H 0.100 9 7 N 3.167 -- 10 C 1.004 60 C 0.999 8 Mo 0.931 10 6 C 3.990 -- 9 N 1.004 11 C 0.984 13 H 0.957 12 H 0.944 11 6 C 3.967 -- 10 C 0.984 4 N 0.970 14 H 0.963 15 H 0.959 12 1 H 0.996 -- 10 C 0.944 13 1 H 0.997 -- 10 C 0.957 14 1 H 0.996 -- 11 C 0.963 15 1 H 0.996 -- 11 C 0.959 16 1 H 0.997 -- 6 C 0.955 17 1 H 0.998 -- 6 C 0.947 18 1 H 0.993 -- 5 C 0.949 19 1 H 0.995 -- 5 C 0.962 20 1 H 0.998 -- 2 C 0.948 21 1 H 0.998 -- 2 C 0.942 22 1 H 0.995 -- 3 C 0.951 23 1 H 0.996 -- 3 C 0.964 24 6 C 3.994 -- 25 C 1.020 68 H 0.988 66 H 0.987 67 H 0.985 25 6 C 3.991 -- 24 C 1.020 26 C 1.000 69 H 0.976 70 H 0.973 26 6 C 3.914 -- 25 C 1.000 71 H 0.971 72 H 0.971 27 O 0.929 27 8 O 2.218 -- 28 C 1.051 26 C 0.929 29 O 0.121 28 6 C 3.936 -- 29 O 1.581 30 N 1.248 27 O 1.051 29 8 O 1.917 -- 28 C 1.581 30 N 0.163 27 O 0.121 30 7 N 3.375 -- 28 C 1.248 31 C 0.983 73 H 0.805 29 O 0.163 31 6 C 3.956 -- 30 N 0.983 74 H 0.964 32 C 0.960 75 H 0.939 32 6 C 3.980 -- 1 N 1.002 37 C 0.965 31 C 0.960 33 C 0.958 33 6 C 3.993 -- 34 C 1.010 77 H 0.975 76 H 0.964 32 C 0.958 34 6 C 3.996 -- 33 C 1.010 35 C 1.006 78 H 0.976 79 H 0.976 35 6 C 3.996 -- 34 C 1.006 36 C 1.003 81 H 0.981 80 H 0.981 36 6 C 3.995 -- 37 C 1.009 35 C 1.003 83 H 0.978 82 H 0.975 37 6 C 3.991 -- 36 C 1.009 85 H 0.973 32 C 0.965 84 H 0.962 38 6 C 3.992 -- 39 C 1.017 86 H 0.987 87 H 0.986 88 H 0.985 39 6 C 3.990 -- 38 C 1.017 40 C 1.002 89 H 0.977 90 H 0.975 40 6 C 3.911 -- 39 C 1.002 92 H 0.970 91 H 0.968 41 O 0.927 41 8 O 2.242 -- 42 C 1.083 40 C 0.927 43 O 0.130 42 6 C 3.941 -- 43 O 1.584 44 N 1.221 41 O 1.083 43 8 O 1.933 -- 42 C 1.584 44 N 0.161 41 O 0.130 44 7 N 3.407 -- 42 C 1.221 45 C 0.993 93 H 0.930 43 O 0.161 45 6 C 3.952 -- 44 N 0.993 94 H 0.968 95 H 0.955 46 C 0.940 46 6 C 3.979 -- 7 N 0.998 47 C 0.966 51 C 0.965 45 C 0.940 47 6 C 3.994 -- 48 C 1.009 97 H 0.971 96 H 0.967 46 C 0.966 48 6 C 3.995 -- 47 C 1.009 49 C 1.004 98 H 0.977 99 H 0.956 49 6 C 3.995 -- 48 C 1.004 50 C 1.003 101 H 0.979 100 H 0.976 50 6 C 3.992 -- 51 C 1.005 49 C 1.003 103 H 0.972 102 H 0.970 51 6 C 3.971 -- 50 C 1.005 46 C 0.965 104 H 0.952 105 H 0.802 8 Mo 0.122 52 6 C 3.991 -- 53 C 1.016 107 H 0.987 108 H 0.986 106 H 0.985 53 6 C 3.991 -- 52 C 1.016 54 C 0.999 109 H 0.976 110 H 0.973 54 6 C 3.913 -- 53 C 0.999 111 H 0.969 112 H 0.968 55 O 0.932 55 8 O 2.215 -- 56 C 1.046 54 C 0.932 57 O 0.121 56 6 C 3.932 -- 57 O 1.577 58 N 1.252 55 O 1.046 57 8 O 1.910 -- 56 C 1.577 58 N 0.159 55 O 0.121 58 7 N 3.345 -- 56 C 1.252 59 C 0.981 113 H 0.752 57 O 0.159 59 6 C 3.959 -- 58 N 0.981 60 C 0.969 114 H 0.966 115 H 0.941 60 6 C 3.976 -- 9 N 0.999 59 C 0.969 61 C 0.963 65 C 0.957 61 6 C 3.988 -- 62 C 1.006 117 H 0.973 116 H 0.964 60 C 0.963 62 6 C 3.994 -- 61 C 1.006 63 C 1.001 118 H 0.980 119 H 0.979 63 6 C 3.997 -- 64 C 1.010 62 C 1.001 121 H 0.980 120 H 0.979 64 6 C 3.996 -- 63 C 1.010 65 C 1.010 123 H 0.975 122 H 0.974 65 6 C 3.990 -- 64 C 1.010 125 H 0.975 124 H 0.969 60 C 0.957 66 1 H 0.997 -- 24 C 0.987 67 1 H 0.997 -- 24 C 0.985 68 1 H 0.999 -- 24 C 0.988 69 1 H 0.998 -- 25 C 0.976 70 1 H 0.996 -- 25 C 0.973 71 1 H 0.998 -- 26 C 0.971 72 1 H 0.996 -- 26 C 0.971 73 1 H 0.903 -- 30 N 0.805 74 1 H 0.997 -- 31 C 0.964 75 1 H 0.997 -- 31 C 0.939 76 1 H 0.998 -- 33 C 0.964 77 1 H 0.999 -- 33 C 0.975 78 1 H 0.997 -- 34 C 0.976 79 1 H 0.998 -- 34 C 0.976 80 1 H 0.998 -- 35 C 0.981 81 1 H 0.998 -- 35 C 0.981 82 1 H 0.999 -- 36 C 0.975 83 1 H 0.998 -- 36 C 0.978 84 1 H 0.998 -- 37 C 0.962 85 1 H 1.000 -- 37 C 0.973 86 1 H 0.998 -- 38 C 0.987 87 1 H 0.997 -- 38 C 0.986 88 1 H 0.996 -- 38 C 0.985 89 1 H 0.998 -- 39 C 0.977 90 1 H 0.996 -- 39 C 0.975 91 1 H 0.996 -- 40 C 0.968 92 1 H 0.998 -- 40 C 0.970 93 1 H 0.960 -- 44 N 0.930 94 1 H 0.996 -- 45 C 0.968 95 1 H 0.995 -- 45 C 0.955 96 1 H 0.997 -- 47 C 0.967 97 1 H 0.997 -- 47 C 0.971 98 1 H 0.997 -- 48 C 0.977 99 1 H 0.997 -- 48 C 0.956 100 1 H 0.999 -- 49 C 0.976 101 1 H 0.997 -- 49 C 0.979 102 1 H 0.995 -- 50 C 0.970 103 1 H 0.998 -- 50 C 0.972 104 1 H 0.997 -- 51 C 0.952 105 1 H 0.988 -- 51 C 0.802 8 Mo 0.153 106 1 H 0.996 -- 52 C 0.985 107 1 H 0.998 -- 52 C 0.987 108 1 H 0.997 -- 52 C 0.986 109 1 H 0.998 -- 53 C 0.976 110 1 H 0.998 -- 53 C 0.973 111 1 H 0.997 -- 54 C 0.969 112 1 H 0.997 -- 54 C 0.968 113 1 H 0.886 -- 58 N 0.752 8 Mo 0.100 114 1 H 0.996 -- 59 C 0.966 115 1 H 0.998 -- 59 C 0.941 116 1 H 0.998 -- 61 C 0.964 117 1 H 0.998 -- 61 C 0.973 118 1 H 1.000 -- 62 C 0.980 119 1 H 0.997 -- 62 C 0.979 120 1 H 0.998 -- 63 C 0.979 121 1 H 0.999 -- 63 C 0.980 122 1 H 0.998 -- 64 C 0.974 123 1 H 0.997 -- 64 C 0.975 124 1 H 0.998 -- 65 C 0.969 125 1 H 0.999 -- 65 C 0.975 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -1.854 -4.235 -2.177 full: -1.781 -4.459 -1.822 13.054 molecular quadrupole (traceless): xx xy yy xz yz zz q only: 45.419 46.835 42.538 -7.886 -21.453 -87.957 q+dip: 41.510 53.901 42.275 -15.178 -30.116 -83.785 full: 40.154 52.626 42.572 -14.896 -29.599 -82.726 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 830.9935746 center of mass at/Å : -4.1058078 -2.9477737 4.4437596 moments of inertia/u·Å² : 0.8886461E+04 0.1095338E+05 0.1136201E+05 rotational constants/cm⁻¹ : 0.1897002E-02 0.1539035E-02 0.1483684E-02 * 124 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4531896 2 6 C 3 6 C 1.5263961 3 6 C 4 7 N 1.4620955 4 7 N 5 6 C 1.4718214 5 6 C 6 6 C 1.5314061 6 6 C 7 7 N 1.4445802 1 7 N 8 42 Mo 2.0383577 4 7 N 8 42 Mo 2.1465882 (max) 7 7 N 8 42 Mo 1.9225515 8 42 Mo 9 7 N 2.0000478 9 7 N 10 6 C 1.4523400 4 7 N 11 6 C 1.4657109 10 6 C 11 6 C 1.5282121 10 6 C 12 1 H 1.0994197 10 6 C 13 1 H 1.0959974 11 6 C 14 1 H 1.0953683 11 6 C 15 1 H 1.0940799 6 6 C 16 1 H 1.0979937 6 6 C 17 1 H 1.1012216 5 6 C 18 1 H 1.0927667 5 6 C 19 1 H 1.0963693 2 6 C 20 1 H 1.0959511 2 6 C 21 1 H 1.1042694 3 6 C 22 1 H 1.0949132 3 6 C 23 1 H 1.0975221 24 6 C 25 6 C 1.5243861 25 6 C 26 6 C 1.5271872 26 6 C 27 8 O 1.4330673 27 8 O 28 6 C 1.3559914 28 6 C 29 8 O 1.2164806 28 6 C 30 7 N 1.3389087 30 7 N 31 6 C 1.4395725 1 7 N 32 6 C 1.4577433 33 6 C 34 6 C 1.5252895 34 6 C 35 6 C 1.5315029 35 6 C 36 6 C 1.5348956 36 6 C 37 6 C 1.5263285 38 6 C 39 6 C 1.5238468 39 6 C 40 6 C 1.5244030 40 6 C 41 8 O 1.4339995 41 8 O 42 6 C 1.3440202 42 6 C 43 8 O 1.2152601 42 6 C 44 7 N 1.3493328 44 7 N 45 6 C 1.4420999 7 7 N 46 6 C 1.4405360 46 6 C 47 6 C 1.5428336 47 6 C 48 6 C 1.5244126 48 6 C 49 6 C 1.5332366 49 6 C 50 6 C 1.5334784 46 6 C 51 6 C 1.5403226 50 6 C 51 6 C 1.5219644 52 6 C 53 6 C 1.5240329 53 6 C 54 6 C 1.5268922 54 6 C 55 8 O 1.4322053 55 8 O 56 6 C 1.3593836 56 6 C 57 8 O 1.2179063 56 6 C 58 7 N 1.3371178 58 7 N 59 6 C 1.4417478 9 7 N 60 6 C 1.4532097 59 6 C 60 6 C 1.5342769 61 6 C 62 6 C 1.5297975 62 6 C 63 6 C 1.5383533 63 6 C 64 6 C 1.5249210 64 6 C 65 6 C 1.5258801 24 6 C 66 1 H 1.0872493 24 6 C 67 1 H 1.0863561 24 6 C 68 1 H 1.0881769 25 6 C 69 1 H 1.0920833 25 6 C 70 1 H 1.0904005 26 6 C 71 1 H 1.0947128 26 6 C 72 1 H 1.0921233 30 7 N 73 1 H 1.0190830 31 6 C 74 1 H 1.0917946 31 6 C 75 1 H 1.0946585 33 6 C 76 1 H 1.0917922 33 6 C 77 1 H 1.0921929 34 6 C 78 1 H 1.0912936 34 6 C 79 1 H 1.0892372 35 6 C 80 1 H 1.0908403 35 6 C 81 1 H 1.0907712 36 6 C 82 1 H 1.0918097 36 6 C 83 1 H 1.0917631 37 6 C 84 1 H 1.0887376 37 6 C 85 1 H 1.0935395 38 6 C 86 1 H 1.0876992 38 6 C 87 1 H 1.0868030 38 6 C 88 1 H 1.0862418 39 6 C 89 1 H 1.0916845 39 6 C 90 1 H 1.0907939 40 6 C 91 1 H 1.0952272 40 6 C 92 1 H 1.0956165 44 7 N 93 1 H 1.0076714 (min) 45 6 C 94 1 H 1.0932425 45 6 C 95 1 H 1.0950818 47 6 C 96 1 H 1.0901086 47 6 C 97 1 H 1.0898552 48 6 C 98 1 H 1.0898243 48 6 C 99 1 H 1.0956977 49 6 C 100 1 H 1.0903839 49 6 C 101 1 H 1.0908193 50 6 C 102 1 H 1.0932564 50 6 C 103 1 H 1.0911544 51 6 C 104 1 H 1.0897606 51 6 C 105 1 H 1.1303038 52 6 C 106 1 H 1.0861324 52 6 C 107 1 H 1.0869320 52 6 C 108 1 H 1.0872347 53 6 C 109 1 H 1.0925235 53 6 C 110 1 H 1.0925383 54 6 C 111 1 H 1.0941408 54 6 C 112 1 H 1.0949336 58 7 N 113 1 H 1.0322657 59 6 C 114 1 H 1.0923036 59 6 C 115 1 H 1.0978545 61 6 C 116 1 H 1.0931269 61 6 C 117 1 H 1.0902342 62 6 C 118 1 H 1.0917028 62 6 C 119 1 H 1.0915397 63 6 C 120 1 H 1.0904255 63 6 C 121 1 H 1.0922790 64 6 C 122 1 H 1.0905942 64 6 C 123 1 H 1.0916965 65 6 C 124 1 H 1.0919349 65 6 C 125 1 H 1.0930314 * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 69 1.0929003 1.1303038 1.0861324 6 C 6 C 24 1.5293440 1.5428336 1.5219644 1 H 7 N 3 1.0196734 1.0322657 1.0076714 6 C 7 N 15 1.4300004 1.4718214 1.3371178 6 C 8 O 9 1.3342571 1.4339995 1.2152601 7 N 42 Mo 4 2.0268863 2.1465882 1.9225515 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -6.64 6.75 15.68 19.24 22.13 24.04 eigval : 28.09 30.00 35.25 40.42 42.21 44.31 eigval : 49.06 52.23 56.14 63.08 65.51 67.45 eigval : 70.39 74.56 75.75 80.96 83.10 87.06 eigval : 94.20 96.91 97.58 110.22 114.49 117.96 eigval : 122.84 138.05 151.89 155.26 167.74 171.70 eigval : 173.48 178.63 192.57 195.96 203.86 212.64 eigval : 216.20 219.75 222.78 224.89 232.05 233.02 eigval : 236.12 253.09 253.67 258.96 269.03 281.32 eigval : 285.08 290.86 303.36 306.60 314.59 317.68 eigval : 329.10 333.96 335.15 350.26 363.03 366.92 eigval : 371.66 373.27 379.96 388.13 393.28 399.36 eigval : 400.49 418.65 430.86 439.05 441.96 452.22 eigval : 463.01 468.88 473.91 474.72 486.77 497.32 eigval : 506.42 532.85 542.88 545.41 546.10 559.81 eigval : 570.74 573.61 583.98 586.98 596.88 599.34 eigval : 624.24 648.68 655.42 671.06 672.15 680.64 eigval : 682.34 685.14 710.49 760.98 763.29 767.25 eigval : 788.61 790.48 792.37 796.37 796.88 801.47 eigval : 803.86 852.14 854.30 857.19 858.89 879.05 eigval : 886.36 892.64 895.61 898.23 901.47 904.86 eigval : 905.68 908.49 914.17 923.29 928.43 937.46 eigval : 944.35 955.71 960.99 964.80 965.18 967.79 eigval : 969.32 970.96 973.45 978.33 982.71 984.34 eigval : 988.95 989.69 1000.00 1010.37 1011.04 1016.94 eigval : 1023.57 1033.20 1037.13 1038.80 1040.91 1049.94 eigval : 1053.30 1061.15 1065.50 1072.59 1083.64 1089.62 eigval : 1091.12 1091.29 1095.45 1097.97 1100.98 1104.29 eigval : 1105.59 1110.44 1112.33 1115.27 1119.28 1120.30 eigval : 1123.96 1126.01 1127.53 1131.57 1135.77 1139.05 eigval : 1140.15 1146.27 1147.14 1148.19 1153.86 1157.37 eigval : 1158.25 1162.86 1163.33 1165.08 1165.41 1169.87 eigval : 1172.19 1175.88 1183.49 1188.41 1190.80 1194.67 eigval : 1201.32 1209.89 1214.76 1217.22 1225.22 1229.34 eigval : 1230.56 1233.06 1233.54 1236.40 1237.51 1238.54 eigval : 1240.48 1242.88 1246.29 1249.16 1257.11 1257.44 eigval : 1259.57 1260.66 1263.59 1268.21 1274.99 1277.52 eigval : 1292.82 1298.52 1303.57 1305.25 1307.45 1311.80 eigval : 1315.33 1318.96 1320.58 1325.85 1326.31 1328.86 eigval : 1332.78 1334.84 1339.75 1340.13 1341.02 1342.56 eigval : 1344.68 1345.75 1347.88 1349.39 1349.70 1350.99 eigval : 1352.32 1352.42 1354.09 1356.00 1358.28 1369.95 eigval : 1385.67 1398.70 1405.87 1406.63 1411.05 1414.90 eigval : 1427.51 1434.30 1437.80 1438.20 1441.21 1448.81 eigval : 1463.18 1464.55 1465.93 1469.37 1471.36 1472.86 eigval : 1475.09 1479.82 1480.83 1481.92 1485.55 1485.81 eigval : 1486.73 1489.58 1490.23 1490.99 1491.73 1492.06 eigval : 1495.47 1496.75 1497.25 1497.56 1497.75 1499.18 eigval : 1503.23 1505.31 1509.87 1513.49 1517.44 1521.32 eigval : 1718.03 1731.52 1734.94 2446.83 2780.81 2827.47 eigval : 2842.05 2893.94 2895.99 2898.19 2908.00 2912.15 eigval : 2918.95 2924.03 2925.00 2925.71 2926.31 2927.92 eigval : 2930.80 2937.26 2938.42 2940.14 2942.65 2945.09 eigval : 2947.94 2952.38 2953.17 2953.31 2955.07 2957.16 eigval : 2959.06 2961.42 2963.78 2969.07 2970.49 2972.15 eigval : 2974.30 2974.61 2977.09 2978.50 2979.28 2980.71 eigval : 2981.50 2981.70 2985.14 2985.18 2985.43 2986.21 eigval : 2986.39 2989.82 2991.44 2992.14 2994.25 2995.33 eigval : 2996.51 2996.81 2997.39 2999.14 2999.26 3003.14 eigval : 3005.30 3005.66 3007.25 3013.84 3030.15 3035.49 eigval : 3037.63 3039.86 3043.16 3045.57 3048.31 3052.01 eigval : 3052.47 3176.93 3454.87 reduced masses (amu) 1: 17.18 2: 18.97 3: 17.42 4: 15.37 5: 19.89 6: 12.91 7: 10.26 8: 10.61 9: 11.18 10: 10.61 11: 10.51 12: 11.24 13: 10.53 14: 10.83 15: 10.20 16: 13.16 17: 11.80 18: 11.29 19: 16.01 20: 17.68 21: 12.90 22: 12.58 23: 13.66 24: 11.44 25: 15.82 26: 10.50 27: 12.48 28: 13.05 29: 10.31 30: 11.83 31: 12.34 32: 12.14 33: 15.09 34: 18.72 35: 12.32 36: 14.04 37: 11.36 38: 13.74 39: 10.67 40: 10.65 41: 18.40 42: 12.18 43: 11.37 44: 21.82 45: 18.14 46: 16.01 47: 20.47 48: 9.71 49: 6.63 50: 9.60 51: 9.91 52: 5.34 53: 8.59 54: 6.74 55: 19.83 56: 15.97 57: 13.44 58: 14.63 59: 10.39 60: 10.54 61: 18.55 62: 18.43 63: 17.77 64: 14.56 65: 12.32 66: 11.49 67: 12.25 68: 11.03 69: 11.39 70: 8.92 71: 17.78 72: 10.55 73: 9.06 74: 9.93 75: 11.96 76: 8.89 77: 13.69 78: 10.97 79: 9.05 80: 10.84 81: 9.46 82: 9.48 83: 9.89 84: 8.03 85: 8.78 86: 10.59 87: 7.65 88: 5.75 89: 12.17 90: 9.75 91: 9.77 92: 9.21 93: 9.05 94: 11.40 95: 9.35 96: 9.51 97: 8.83 98: 8.96 99: 8.73 100: 9.53 101: 8.46 102: 7.74 103: 8.77 104: 9.93 105: 7.24 106: 12.79 107: 12.74 108: 12.33 109: 12.29 110: 11.75 111: 8.06 112: 9.06 113: 9.15 114: 8.20 115: 2.14 116: 5.71 117: 2.76 118: 4.21 119: 3.88 120: 4.25 121: 5.14 122: 6.29 123: 6.07 124: 5.50 125: 5.13 126: 7.30 127: 5.61 128: 4.68 129: 6.77 130: 7.97 131: 7.10 132: 6.92 133: 6.54 134: 8.95 135: 6.22 136: 6.67 137: 6.72 138: 6.12 139: 8.01 140: 8.19 141: 7.76 142: 7.61 143: 8.24 144: 8.05 145: 7.46 146: 8.70 147: 9.18 148: 8.45 149: 8.34 150: 6.74 151: 5.89 152: 5.99 153: 9.08 154: 7.62 155: 7.97 156: 7.90 157: 8.36 158: 10.50 159: 7.86 160: 9.21 161: 7.80 162: 6.72 163: 7.31 164: 8.54 165: 7.76 166: 8.20 167: 7.03 168: 8.94 169: 7.01 170: 8.71 171: 6.77 172: 8.46 173: 6.72 174: 8.26 175: 8.48 176: 8.19 177: 8.04 178: 8.39 179: 8.09 180: 7.39 181: 8.00 182: 8.21 183: 7.43 184: 6.75 185: 8.27 186: 8.46 187: 6.68 188: 7.25 189: 7.60 190: 6.60 191: 6.80 192: 6.28 193: 7.61 194: 7.36 195: 7.07 196: 7.98 197: 8.45 198: 8.60 199: 7.33 200: 7.82 201: 7.21 202: 7.15 203: 3.63 204: 4.77 205: 3.47 206: 4.11 207: 4.19 208: 5.21 209: 4.20 210: 5.25 211: 3.71 212: 4.59 213: 4.76 214: 3.49 215: 3.54 216: 3.77 217: 3.50 218: 4.83 219: 3.11 220: 4.25 221: 2.67 222: 3.24 223: 3.28 224: 4.49 225: 3.28 226: 4.64 227: 2.03 228: 4.70 229: 3.70 230: 3.33 231: 4.08 232: 4.37 233: 4.64 234: 4.01 235: 4.01 236: 3.92 237: 3.84 238: 3.57 239: 4.09 240: 4.16 241: 4.56 242: 4.68 243: 4.41 244: 4.48 245: 4.22 246: 4.55 247: 4.37 248: 3.78 249: 4.31 250: 3.89 251: 4.61 252: 4.70 253: 4.55 254: 4.68 255: 4.25 256: 3.79 257: 3.96 258: 3.17 259: 9.90 260: 9.91 261: 3.18 262: 4.22 263: 3.17 264: 8.87 265: 2.91 266: 1.92 267: 2.09 268: 2.05 269: 2.04 270: 1.95 271: 1.96 272: 1.90 273: 1.89 274: 1.87 275: 1.87 276: 1.94 277: 1.86 278: 1.93 279: 1.92 280: 1.86 281: 1.78 282: 1.88 283: 1.61 284: 1.88 285: 1.54 286: 1.53 287: 1.54 288: 1.91 289: 1.87 290: 1.63 291: 1.87 292: 1.64 293: 1.95 294: 1.87 295: 1.86 296: 1.86 297: 1.91 298: 1.95 299: 1.92 300: 1.80 301: 13.12 302: 13.15 303: 13.16 304: 1.74 305: 1.77 306: 1.84 307: 1.82 308: 1.55 309: 1.76 310: 1.71 311: 1.63 312: 1.74 313: 1.67 314: 1.68 315: 1.86 316: 1.95 317: 1.79 318: 1.77 319: 1.72 320: 1.98 321: 1.47 322: 1.45 323: 1.74 324: 1.62 325: 1.70 326: 1.81 327: 1.92 328: 1.84 329: 1.84 330: 1.91 331: 1.91 332: 1.94 333: 1.72 334: 1.71 335: 1.89 336: 1.85 337: 1.83 338: 1.79 339: 1.78 340: 1.66 341: 1.70 342: 1.69 343: 1.88 344: 1.63 345: 1.91 346: 1.64 347: 1.73 348: 1.84 349: 1.75 350: 1.94 351: 1.53 352: 1.62 353: 1.63 354: 1.58 355: 1.55 356: 1.69 357: 1.59 358: 1.60 359: 1.63 360: 1.57 361: 1.65 362: 1.61 363: 1.61 364: 1.65 365: 1.85 366: 1.83 367: 1.82 368: 1.65 369: 1.71 370: 1.74 371: 1.66 372: 1.60 373: 1.64 374: 1.88 375: 1.84 IR intensities (km·mol⁻¹) 1: 0.06 2: 0.44 3: 0.24 4: 0.14 5: 0.11 6: 0.50 7: 0.10 8: 0.62 9: 0.02 10: 0.61 11: 0.83 12: 0.20 13: 1.13 14: 0.52 15: 0.22 16: 2.12 17: 1.84 18: 0.24 19: 1.32 20: 1.25 21: 3.54 22: 0.35 23: 2.28 24: 1.07 25: 3.40 26: 5.89 27: 4.69 28: 7.49 29: 2.13 30: 2.18 31: 9.34 32: 1.27 33: 2.27 34: 3.76 35: 2.68 36: 1.87 37: 1.74 38: 3.14 39: 0.29 40: 1.48 41: 6.07 42: 1.04 43: 3.40 44: 2.36 45: 6.40 46: 0.42 47: 2.25 48: 0.56 49: 0.32 50: 0.65 51: 5.74 52: 1.68 53: 0.87 54: 0.49 55: 1.08 56: 0.55 57: 2.80 58: 9.61 59: 2.36 60: 4.01 61: 29.27 62: 0.82 63: 4.16 64: 1.40 65: 16.08 66: 0.12 67: 12.06 68: 31.86 69: 5.00 70: 2.88 71: 5.82 72: 37.54 73: 0.64 74: 2.36 75: 3.82 76: 9.50 77: 9.57 78: 1.42 79: 3.02 80: 7.17 81: 6.01 82: 10.94 83: 3.72 84: 29.38 85: 1.95 86: 4.78 87: 51.72 88: 94.63 89: 31.27 90: 4.95 91: 2.18 92: 31.07 93:109.59 94: 0.72 95: 62.52 96: 5.71 97: 1.48 98: 9.70 99:159.72 100: 8.38 101: 38.27 102: 7.11 103: 10.62 104: 1.48 105: 35.92 106: 15.05 107: 77.49 108: 40.64 109: 8.34 110: 23.75 111: 14.47 112: 7.96 113: 9.83 114: 0.57 115: 7.08 116: 4.56 117: 1.37 118: 26.22 119: 9.47 120: 14.58 121: 13.11 122: 24.57 123: 4.33 124: 2.98 125: 3.44 126: 20.09 127: 10.33 128: 17.68 129: 7.30 130: 2.33 131: 0.06 132: 1.07 133: 2.67 134: 6.33 135: 9.73 136: 6.82 137: 12.75 138: 10.63 139: 5.48 140: 6.22 141: 6.57 142: 6.56 143: 15.94 144: 7.57 145: 3.06 146: 26.27 147:115.80 148: 12.94 149: 25.06 150: 10.94 151: 5.62 152: 7.17 153:140.76 154: 43.16 155: 13.64 156: 37.50 157: 28.85 158:105.69 159: 69.86 160:188.71 161: 51.57 162: 69.88 163:114.26 164: 72.53 165: 75.85 166: 4.56 167: 8.04 168: 14.68 169: 24.54 170: 6.82 171: 16.73 172: 77.09 173: 29.38 174: 20.69 175: 30.14 176: 18.23 177: 3.41 178:150.50 179: 35.62 180: 0.32 181:107.81 182: 83.13 183: 48.98 184: 45.63 185: 91.76 186: 97.23 187: 33.83 188: 28.05 189: 53.50 190:112.52 191: 21.94 192: 9.66 193: 31.33 194: 11.00 195: 6.19 196: 79.37 197: 52.34 198: 15.49 199: 10.78 200: 18.53 201: 7.24 202: 41.69 203: 35.33 204:102.31 205: 30.13 206: 15.28 207: 13.72 208: 25.19 209: 2.19 210: 8.74 211: 7.28 212: 47.99 213: 10.27 214: 22.52 215: 7.32 216: 8.07 217: 27.21 218: 59.24 219: 15.15 220: 15.52 221: 6.17 222: 6.99 223: 4.22 224: 22.81 225: 35.89 226: 15.60 227: 2.95 228: 18.83 229: 4.08 230: 8.10 231: 1.50 232: 15.73 233: 37.61 234: 0.32 235: 3.14 236: 17.27 237: 21.11 238: 12.57 239: 1.68 240: 7.42 241: 21.71 242: 4.32 243: 2.44 244: 3.65 245: 1.84 246: 4.18 247: 6.50 248: 5.41 249: 2.86 250: 4.74 251: 13.45 252: 7.60 253: 19.92 254: 5.95 255: 3.08 256: 5.69 257: 16.13 258: 9.07 259:324.33 260:597.44 261: 6.16 262: 69.32 263: 0.34 264:413.34 265:199.99 266: 1.09 267: 14.14 268: 19.86 269: 44.36 270: 1.76 271: 2.84 272: 1.39 273: 2.36 274: 0.64 275: 5.61 276: 1.60 277: 3.35 278: 0.13 279: 0.75 280: 0.21 281: 1.24 282: 0.74 283: 2.32 284: 0.99 285: 6.83 286: 6.48 287: 2.44 288: 0.62 289: 1.82 290: 2.59 291: 1.50 292: 2.25 293: 0.27 294: 4.05 295: 1.76 296: 1.26 297: 1.72 298: 1.07 299: 0.10 300: 5.21 301:408.84 302:****** 303:622.56 304: 82.06 305: 97.69 306: 32.91 307: 64.57 308:103.63 309: 47.75 310: 26.44 311:159.66 312:103.09 313: 7.00 314:171.35 315:468.20 316:105.04 317:140.70 318: 80.87 319: 8.87 320: 17.53 321: 36.50 322: 39.17 323: 33.37 324: 31.89 325: 30.57 326: 87.57 327: 43.15 328: 42.25 329: 31.08 330: 1.15 331: 32.64 332: 42.18 333: 14.33 334: 15.27 335: 24.27 336: 60.08 337: 24.89 338: 25.27 339: 34.17 340: 10.59 341: 9.59 342:113.93 343: 47.99 344: 25.03 345: 6.57 346: 38.18 347:109.36 348: 85.94 349: 54.85 350: 86.90 351: 76.76 352: 18.24 353: 16.00 354:104.34 355:116.36 356: 41.58 357: 25.58 358: 29.35 359:143.06 360: 70.01 361: 39.49 362:122.62 363: 11.06 364:143.66 365: 60.81 366: 54.47 367: 41.43 368: 40.03 369: 39.26 370: 36.44 371: 32.77 372: 28.25 373: 24.02 374:333.01 375: 46.27 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 280: 0.00 281: 0.00 282: 0.00 283: 0.00 284: 0.00 285: 0.00 286: 0.00 287: 0.00 288: 0.00 289: 0.00 290: 0.00 291: 0.00 292: 0.00 293: 0.00 294: 0.00 295: 0.00 296: 0.00 297: 0.00 298: 0.00 299: 0.00 300: 0.00 301: 0.00 302: 0.00 303: 0.00 304: 0.00 305: 0.00 306: 0.00 307: 0.00 308: 0.00 309: 0.00 310: 0.00 311: 0.00 312: 0.00 313: 0.00 314: 0.00 315: 0.00 316: 0.00 317: 0.00 318: 0.00 319: 0.00 320: 0.00 321: 0.00 322: 0.00 323: 0.00 324: 0.00 325: 0.00 326: 0.00 327: 0.00 328: 0.00 329: 0.00 330: 0.00 331: 0.00 332: 0.00 333: 0.00 334: 0.00 335: 0.00 336: 0.00 337: 0.00 338: 0.00 339: 0.00 340: 0.00 341: 0.00 342: 0.00 343: 0.00 344: 0.00 345: 0.00 346: 0.00 347: 0.00 348: 0.00 349: 0.00 350: 0.00 351: 0.00 352: 0.00 353: 0.00 354: 0.00 355: 0.00 356: 0.00 357: 0.00 358: 0.00 359: 0.00 360: 0.00 361: 0.00 362: 0.00 363: 0.00 364: 0.00 365: 0.00 366: 0.00 367: 0.00 368: 0.00 369: 0.00 370: 0.00 371: 0.00 372: 0.00 373: 0.00 374: 0.00 375: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo inverting freq 1 6.6445297530545044 ................................................... : SETUP : :.................................................: : # frequencies 369 : : # 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 6.64 -2.63066 ( 0.03%) -1.65436 ( 99.97%) -1.65467 2 6.75 -2.62118 ( 0.03%) -1.64962 ( 99.97%) -1.64995 3 15.68 -2.12198 ( 0.96%) -1.40001 ( 99.04%) -1.40693 4 19.24 -2.00107 ( 2.14%) -1.33952 ( 97.86%) -1.35370 5 22.13 -1.91796 ( 3.70%) -1.29793 ( 96.30%) -1.32087 6 24.04 -1.86907 ( 5.07%) -1.27347 ( 94.93%) -1.30368 7 28.09 -1.77688 ( 9.06%) -1.22731 ( 90.94%) -1.27712 8 30.00 -1.73801 ( 11.48%) -1.20785 ( 88.52%) -1.26868 9 35.25 -1.64275 ( 19.80%) -1.16012 ( 80.20%) -1.25570 10 40.42 -1.56184 ( 29.93%) -1.11955 ( 70.07%) -1.25191 11 42.21 -1.53624 ( 33.68%) -1.10671 ( 66.32%) -1.25139 12 44.31 -1.50762 ( 38.14%) -1.09236 ( 61.86%) -1.25074 13 49.06 -1.44754 ( 48.10%) -1.06219 ( 51.90%) -1.24752 14 52.23 -1.41054 ( 54.36%) -1.04359 ( 45.64%) -1.24306 15 56.14 -1.36805 ( 61.38%) -1.02223 ( 38.62%) -1.23449 16 63.08 -1.29944 ( 71.70%) -0.98769 ( 28.30%) -1.21122 17 65.51 -1.27728 ( 74.66%) -0.97652 ( 25.34%) -1.20107 18 67.45 -1.26012 ( 76.81%) -0.96786 ( 23.19%) -1.19233 19 70.39 -1.23508 ( 79.71%) -0.95523 ( 20.29%) -1.17828 20 74.56 -1.20134 ( 83.18%) -0.93819 ( 16.82%) -1.15706 21 75.75 -1.19206 ( 84.04%) -0.93350 ( 15.96%) -1.15080 22 80.96 -1.15311 ( 87.30%) -0.91379 ( 12.70%) -1.12271 23 83.10 -1.13780 ( 88.41%) -0.90604 ( 11.59%) -1.11095 24 87.06 -1.11063 ( 90.19%) -0.89226 ( 9.81%) -1.08921 25 94.20 -1.06468 ( 92.65%) -0.86892 ( 7.35%) -1.05029 26 96.91 -1.04813 ( 93.38%) -0.86049 ( 6.62%) -1.03572 27 97.58 -1.04414 ( 93.55%) -0.85846 ( 6.45%) -1.03217 28 110.22 -0.97348 ( 95.94%) -0.82238 ( 4.06%) -0.96734 29 114.49 -0.95149 ( 96.49%) -0.81112 ( 3.51%) -0.94656 30 117.96 -0.93427 ( 96.87%) -0.80228 ( 3.13%) -0.93014 31 122.84 -0.91092 ( 97.33%) -0.79027 ( 2.67%) -0.90769 32 138.05 -0.84398 ( 98.31%) -0.75568 ( 1.69%) -0.84248 33 151.89 -0.78961 ( 98.84%) -0.72738 ( 1.16%) -0.78889 34 155.26 -0.77720 ( 98.94%) -0.72088 ( 1.06%) -0.77660 35 167.74 -0.73365 ( 99.22%) -0.69798 ( 0.78%) -0.73337 36 171.70 -0.72056 ( 99.29%) -0.69106 ( 0.71%) -0.72035 37 173.48 -0.71480 ( 99.31%) -0.68801 ( 0.69%) -0.71461 38 178.63 -0.69847 ( 99.39%) -0.67934 ( 0.61%) -0.69835 39 192.57 -0.65681 ( 99.55%) -0.65708 ( 0.45%) -0.65681 40 195.96 -0.64719 ( 99.58%) -0.65191 ( 0.42%) -0.64721 41 203.86 -0.62552 ( 99.64%) -0.64021 ( 0.36%) -0.62557 42 212.64 -0.60252 ( 99.70%) -0.62771 ( 0.30%) -0.60260 43 216.20 -0.59351 ( 99.71%) -0.62279 ( 0.29%) -0.59360 44 219.75 -0.58472 ( 99.73%) -0.61797 ( 0.27%) -0.58481 45 222.78 -0.57734 ( 99.75%) -0.61392 ( 0.25%) -0.57743 46 224.89 -0.57227 ( 99.76%) -0.61113 ( 0.24%) -0.57236 47 232.05 -0.55546 ( 99.78%) -0.60184 ( 0.22%) -0.55556 48 233.02 -0.55322 ( 99.79%) -0.60060 ( 0.21%) -0.55332 49 236.12 -0.54620 ( 99.80%) -0.59669 ( 0.20%) -0.54630 50 253.09 -0.50953 ( 99.85%) -0.57613 ( 0.15%) -0.50963 51 253.67 -0.50833 ( 99.85%) -0.57545 ( 0.15%) -0.50843 52 258.96 -0.49754 ( 99.86%) -0.56933 ( 0.14%) -0.49764 53 269.03 -0.47777 ( 99.88%) -0.55803 ( 0.12%) -0.47786 54 281.32 -0.45486 ( 99.90%) -0.54480 ( 0.10%) -0.45495 55 285.08 -0.44811 ( 99.91%) -0.54086 ( 0.09%) -0.44820 56 290.86 -0.43797 ( 99.91%) -0.53492 ( 0.09%) -0.43805 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.176E+30 34769.655 202.629 224.636 ROT 0.803E+08 888.752 2.981 39.152 INT 0.141E+38 35658.407 205.610 263.789 TR 0.232E+29 1481.254 4.968 46.009 TOT 37139.6613 210.5783 309.7975 1296.1927 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.591858E-01 0.114394E+01 0.147195E+00 0.996742E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -166.526489478703 Eh :: ::.................................................:: :: total energy -167.523231431004 Eh :: :: zero point energy 1.084750924374 Eh :: :: G(RRHO) w/o ZPVE -0.088008972072 Eh :: :: G(RRHO) contrib. 0.996741952302 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: imag cut-off (cm-1) : 5.00 found 1 significant imaginary frequency writing imag mode distorted coords to xtbhess.xyz for further optimization. optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -167.523231431004 Eh | | TOTAL ENTHALPY -166.379294688991 Eh | | TOTAL FREE ENERGY -166.526489478703 Eh | | GRADIENT NORM 0.000483637418 Eh/α | | HOMO-LUMO GAP 2.034712203541 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:45:21.929 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 1 min, 22.279 sec * cpu-time: 0 d, 0 h, 8 min, 32.171 sec * ratio c/w: 6.225 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.266 sec * cpu-time: 0 d, 0 h, 0 min, 1.416 sec * ratio c/w: 5.318 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 29.042 sec * cpu-time: 0 d, 0 h, 3 min, 13.642 sec * ratio c/w: 6.668 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 52.667 sec * cpu-time: 0 d, 0 h, 5 min, 15.443 sec * ratio c/w: 5.989 speedup