----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 12:33:59.374 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node315 coordinate file : orca.xyz omp threads : 12 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 260 : : # atomic orbitals 259 : : # shells 149 : : # electrons 269 : : 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 -145.7602050 -0.145760E+03 0.599E+00 0.99 0.0 T 2 -143.7732562 0.198695E+01 0.610E+00 0.11 1.0 T 3 -146.6654341 -0.289218E+01 0.323E+00 1.23 1.0 T 4 -147.0529373 -0.387503E+00 0.195E+00 0.36 1.0 T 5 -145.9490330 0.110390E+01 0.345E+00 0.26 1.0 T 6 -147.0946197 -0.114559E+01 0.183E+00 0.09 1.0 T 7 -147.0748901 0.197296E-01 0.967E-01 0.60 1.0 T 8 -147.1069438 -0.320538E-01 0.569E-01 0.42 1.0 T 9 -147.1151505 -0.820667E-02 0.496E-01 0.27 1.0 T 10 -147.1184879 -0.333736E-02 0.401E-01 0.18 1.0 T 11 -147.1283688 -0.988093E-02 0.264E-01 0.06 1.0 T 12 -147.1257924 0.257641E-02 0.233E-01 0.12 1.0 T 13 -147.1291478 -0.335545E-02 0.158E-01 0.06 1.0 T 14 -147.1292172 -0.693773E-04 0.834E-02 0.08 1.0 T 15 -147.1291976 0.195771E-04 0.914E-02 0.05 1.0 T 16 -147.1294941 -0.296481E-03 0.279E-02 0.06 1.0 T 17 -147.1295067 -0.125883E-04 0.171E-02 0.07 1.0 T 18 -147.1295117 -0.502504E-05 0.139E-02 0.06 1.0 T 19 -147.1295233 -0.115641E-04 0.297E-03 0.07 3.5 T 20 -147.1295212 0.207633E-05 0.562E-03 0.07 1.8 T 21 -147.1295237 -0.244184E-05 0.119E-03 0.07 8.6 T 22 -147.1295237 -0.639051E-07 0.548E-04 0.07 18.7 T 23 -147.1295237 0.418183E-07 0.945E-04 0.07 10.9 T *** convergence criteria satisfied after 23 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6846027 -18.6290 ... ... ... ... 129 2.0000 -0.3623654 -9.8605 130 2.0000 -0.3619116 -9.8481 131 2.0000 -0.3607059 -9.8153 132 2.0000 -0.3456612 -9.4059 133 2.0000 -0.3414628 -9.2917 134 1.9992 -0.3120891 -8.4924 135 0.7779 -0.2985183 -8.1231 (HOMO) 136 0.2100 -0.2960722 -8.0565 (LUMO) 137 0.0082 -0.2927773 -7.9669 138 0.0047 -0.2922440 -7.9524 139 -0.2505229 -6.8171 140 -0.2490306 -6.7765 ... ... ... 259 1.4422683 39.2461 ------------------------------------------------------------- HL-Gap 0.0024461 Eh 0.0666 eV Fermi-level -0.3013358 Eh -8.1998 eV SCC (total) 0 d, 0 h, 0 min, 0.334 sec SCC setup ... 0 min, 0.004 sec ( 1.057%) Dispersion ... 0 min, 0.003 sec ( 0.970%) classical contributions ... 0 min, 0.000 sec ( 0.106%) integral evaluation ... 0 min, 0.011 sec ( 3.310%) iterations ... 0 min, 0.270 sec ( 80.880%) molecular gradient ... 0 min, 0.044 sec ( 13.221%) printout ... 0 min, 0.001 sec ( 0.440%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -145.082255293679 Eh :: :: total w/o Gsasa/hb -145.038638973457 Eh :: :: gradient norm 0.092686409219 Eh/a0 :: :: HOMO-LUMO gap 0.066561550993 eV :: ::.................................................:: :: SCC energy -147.129523687287 Eh :: :: -> isotropic ES 0.157413332389 Eh :: :: -> anisotropic ES 0.028632374620 Eh :: :: -> anisotropic XC 0.123544630014 Eh :: :: -> dispersion -0.149329483560 Eh :: :: -> Gsolv -0.073517861499 Eh :: :: -> Gelec -0.029901541277 Eh :: :: -> Gsasa -0.048140200093 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.039106201338 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000004 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 285 : : ANC micro-cycles 20 : : degrees of freedom 279 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0032358475542904E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010102 0.010193 0.010252 0.010391 0.010449 0.010562 0.010618 0.010722 0.010872 0.010974 0.011015 Highest eigenvalues 2.069746 2.077992 2.135874 2.136469 2.136986 2.288207 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -147.1295237 -0.147130E+03 0.144E-04 0.07 0.0 T 2 -147.1295237 0.381789E-07 0.800E-04 0.07 12.8 T 3 -147.1295237 -0.370334E-07 0.244E-04 0.07 42.0 T SCC iter. ... 0 min, 0.038 sec gradient ... 0 min, 0.044 sec * total energy : -145.0822554 Eh change -0.5662551E-07 Eh gradient norm : 0.0926855 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4002669 α lambda -0.2509384E-01 maximum displ.: 0.1058314 α in ANC's #74, #71, #148, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -147.2519110 -0.147252E+03 0.297E-01 0.05 0.0 T 2 -147.2348924 0.170187E-01 0.696E-01 0.29 1.0 T 3 -147.2540330 -0.191406E-01 0.177E-01 0.06 1.0 T 4 -147.2543177 -0.284720E-03 0.112E-01 0.08 1.0 T 5 -147.2521993 0.211837E-02 0.200E-01 0.04 1.0 T 6 -147.2537041 -0.150471E-02 0.105E-01 0.09 1.0 T 7 -147.2545030 -0.798909E-03 0.130E-02 0.07 1.0 T 8 -147.2545107 -0.772108E-05 0.944E-03 0.07 1.1 T 9 -147.2544647 0.459971E-04 0.249E-02 0.07 1.0 T 10 -147.2545136 -0.489327E-04 0.403E-03 0.07 2.5 T 11 -147.2545143 -0.633850E-06 0.185E-03 0.07 5.6 T 12 -147.2545142 0.581311E-07 0.186E-03 0.07 5.5 T 13 -147.2545144 -0.172121E-06 0.105E-03 0.07 9.8 T 14 -147.2545144 -0.707521E-07 0.378E-04 0.07 27.1 T 15 -147.2545144 -0.111476E-08 0.289E-04 0.07 35.5 T SCC iter. ... 0 min, 0.174 sec gradient ... 0 min, 0.044 sec * total energy : -145.0991765 Eh change -0.1692119E-01 Eh gradient norm : 0.0372878 Eh/α predicted -0.1455880E-01 ( -13.96%) displ. norm : 0.6072857 α lambda -0.1426935E-01 maximum displ.: 0.2361628 α in ANC's #35, #34, #74, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -147.3300335 -0.147330E+03 0.471E-01 0.11 0.0 T 2 -147.2656393 0.643943E-01 0.113E+00 0.10 1.0 T 3 -147.3181936 -0.525543E-01 0.765E-01 0.26 1.0 T 4 -147.3354809 -0.172873E-01 0.167E-01 0.09 1.0 T 5 -147.3355637 -0.828455E-04 0.139E-01 0.07 1.0 T 6 -147.3359443 -0.380544E-03 0.625E-02 0.08 1.0 T 7 -147.3361064 -0.162141E-03 0.348E-02 0.06 1.0 T 8 -147.3361765 -0.700267E-04 0.224E-02 0.07 1.0 T 9 -147.3361958 -0.193826E-04 0.117E-02 0.07 1.0 T 10 -147.3361877 0.817032E-05 0.160E-02 0.07 1.0 T 11 -147.3362082 -0.204930E-04 0.278E-03 0.07 3.7 T 12 -147.3362078 0.345815E-06 0.346E-03 0.07 3.0 T 13 -147.3362084 -0.571134E-06 0.181E-03 0.07 5.7 T 14 -147.3362086 -0.246552E-06 0.551E-04 0.07 18.6 T 15 -147.3362087 -0.247418E-07 0.111E-04 0.07 92.5 T SCC iter. ... 0 min, 0.174 sec gradient ... 0 min, 0.044 sec * total energy : -145.0975509 Eh change 0.1625667E-02 Eh gradient norm : 0.0711086 Eh/α predicted -0.9765957E-02 (-700.74%) displ. norm : 0.4082403 α lambda -0.1737079E-01 maximum displ.: 0.2076801 α in ANC's #35, #34, #16, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -147.3388114 -0.147339E+03 0.457E-01 0.01 0.0 T 2 -147.3215689 0.172426E-01 0.105E+00 0.57 1.0 T 3 -147.3371564 -0.155875E-01 0.360E-01 0.29 1.0 T 4 -147.3398595 -0.270310E-02 0.328E-01 0.02 1.0 T 5 -147.3454125 -0.555302E-02 0.261E-01 0.11 1.0 T 6 -147.3464314 -0.101888E-02 0.143E-01 0.04 1.0 T 7 -147.3474573 -0.102586E-02 0.581E-02 0.08 1.0 T 8 -147.3475587 -0.101488E-03 0.477E-02 0.08 1.0 T 9 -147.3476608 -0.102012E-03 0.274E-02 0.07 1.0 T 10 -147.3477039 -0.431525E-04 0.421E-03 0.07 2.4 T 11 -147.3477049 -0.990652E-06 0.223E-03 0.07 4.6 T 12 -147.3477051 -0.195346E-06 0.845E-04 0.07 12.1 T 13 -147.3477047 0.398682E-06 0.222E-03 0.07 4.6 T 14 -147.3477051 -0.387587E-06 0.596E-04 0.07 17.2 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.044 sec * total energy : -145.1049967 Eh change -0.7445802E-02 Eh gradient norm : 0.0217290 Eh/α predicted -0.1013291E-01 ( 36.09%) displ. norm : 0.2969171 α lambda -0.3388003E-02 maximum displ.: 0.1049876 α in ANC's #55, #22, #67, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -147.3034366 -0.147303E+03 0.319E-01 0.02 0.0 T 2 -147.2845552 0.188814E-01 0.808E-01 0.51 1.0 T 3 -147.2996008 -0.150455E-01 0.294E-01 0.22 1.0 T 4 -147.3019061 -0.230531E-02 0.330E-01 0.02 1.0 T 5 -147.3089044 -0.699831E-02 0.780E-02 0.05 1.0 T 6 -147.3092781 -0.373667E-03 0.351E-02 0.07 1.0 T 7 -147.3093344 -0.563010E-04 0.152E-02 0.06 1.0 T 8 -147.3093129 0.214067E-04 0.214E-02 0.06 1.0 T 9 -147.3093474 -0.344162E-04 0.458E-03 0.06 2.2 T 10 -147.3093366 0.107824E-04 0.121E-02 0.06 1.0 T 11 -147.3093471 -0.105167E-04 0.267E-03 0.06 3.8 T 12 -147.3093469 0.175320E-06 0.297E-03 0.06 3.5 T 13 -147.3093476 -0.675215E-06 0.525E-04 0.06 19.6 T 14 -147.3093476 0.288557E-08 0.548E-04 0.06 18.7 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.044 sec * total energy : -145.1064810 Eh change -0.1484354E-02 Eh gradient norm : 0.0158612 Eh/α predicted -0.1843344E-02 ( 24.18%) displ. norm : 0.3570339 α lambda -0.1822169E-02 maximum displ.: 0.1433823 α in ANC's #22, #19, #16, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -147.3153047 -0.147315E+03 0.185E-01 0.03 0.0 T 2 -147.2988249 0.164797E-01 0.657E-01 0.31 1.0 T 3 -147.3139782 -0.151533E-01 0.194E-01 0.11 1.0 T 4 -147.3170103 -0.303207E-02 0.594E-02 0.05 1.0 T 5 -147.3171540 -0.143707E-03 0.451E-02 0.06 1.0 T 6 -147.3171638 -0.979225E-05 0.238E-02 0.06 1.0 T 7 -147.3171408 0.229713E-04 0.257E-02 0.05 1.0 T 8 -147.3171802 -0.393933E-04 0.102E-02 0.06 1.0 T 9 -147.3171887 -0.848457E-05 0.190E-03 0.06 5.4 T 10 -147.3171888 -0.134597E-06 0.915E-04 0.06 11.2 T 11 -147.3171889 -0.441838E-07 0.596E-04 0.06 17.2 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.044 sec * total energy : -145.1079402 Eh change -0.1459194E-02 Eh gradient norm : 0.0071638 Eh/α predicted -0.1027229E-02 ( -29.60%) displ. norm : 0.5840941 α lambda -0.1910622E-02 maximum displ.: 0.2325128 α in ANC's #22, #19, #13, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -147.3199044 -0.147320E+03 0.301E-01 0.01 0.0 T 2 -147.2959302 0.239742E-01 0.886E-01 0.51 1.0 T 3 -147.3144056 -0.184754E-01 0.350E-01 0.21 1.0 T 4 -147.3252632 -0.108575E-01 0.913E-02 0.07 1.0 T 5 -147.3253551 -0.918872E-04 0.716E-02 0.04 1.0 T 6 -147.3255901 -0.235056E-03 0.302E-02 0.05 1.0 T 7 -147.3255823 0.782918E-05 0.286E-02 0.05 1.0 T 8 -147.3256302 -0.479287E-04 0.687E-03 0.05 1.5 T 9 -147.3256307 -0.474229E-06 0.790E-03 0.05 1.3 T 10 -147.3256345 -0.375955E-05 0.215E-03 0.05 4.8 T 11 -147.3256347 -0.229991E-06 0.138E-03 0.05 7.4 T 12 -147.3256346 0.828967E-07 0.163E-03 0.05 6.3 T 13 -147.3256348 -0.203129E-06 0.468E-04 0.05 21.9 T 14 -147.3256348 0.180549E-07 0.615E-04 0.05 16.7 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.044 sec * total energy : -145.1093483 Eh change -0.1408085E-02 Eh gradient norm : 0.0076026 Eh/α predicted -0.1281236E-02 ( -9.01%) displ. norm : 0.5382562 α lambda -0.1089450E-02 maximum displ.: 0.2004402 α in ANC's #22, #16, #13, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -147.3251296 -0.147325E+03 0.228E-01 0.02 0.0 T 2 -147.3054653 0.196643E-01 0.729E-01 0.38 1.0 T 3 -147.3215800 -0.161147E-01 0.263E-01 0.13 1.0 T 4 -147.3262312 -0.465125E-02 0.155E-01 0.02 1.0 T 5 -147.3280523 -0.182105E-02 0.478E-02 0.05 1.0 T 6 -147.3280549 -0.257677E-05 0.250E-02 0.05 1.0 T 7 -147.3280670 -0.121193E-04 0.126E-02 0.05 1.0 T 8 -147.3280731 -0.614581E-05 0.412E-03 0.05 2.5 T 9 -147.3280733 -0.149580E-06 0.274E-03 0.05 3.7 T 10 -147.3280723 0.928678E-06 0.386E-03 0.05 2.7 T 11 -147.3280734 -0.101788E-05 0.156E-03 0.05 6.6 T 12 -147.3280735 -0.150216E-06 0.726E-04 0.05 14.1 T 13 -147.3280735 -0.446343E-08 0.761E-04 0.05 13.5 T SCC iter. ... 0 min, 0.151 sec gradient ... 0 min, 0.044 sec * total energy : -145.1101982 Eh change -0.8498771E-03 Eh gradient norm : 0.0085350 Eh/α predicted -0.7025435E-03 ( -17.34%) displ. norm : 0.5437089 α lambda -0.8950734E-03 maximum displ.: 0.2229054 α in ANC's #16, #13, #22, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -147.3284197 -0.147328E+03 0.197E-01 0.02 0.0 T 2 -147.3108124 0.176073E-01 0.653E-01 0.31 1.0 T 3 -147.3269243 -0.161118E-01 0.194E-01 0.10 1.0 T 4 -147.3255027 0.142158E-02 0.239E-01 0.00 1.0 T 5 -147.3302287 -0.472601E-02 0.664E-02 0.06 1.0 T 6 -147.3303797 -0.151017E-03 0.133E-02 0.05 1.0 T 7 -147.3303811 -0.142379E-05 0.937E-03 0.05 1.1 T 8 -147.3303846 -0.344783E-05 0.500E-03 0.05 2.1 T 9 -147.3303854 -0.856970E-06 0.269E-03 0.05 3.8 T 10 -147.3303852 0.261403E-06 0.274E-03 0.05 3.7 T 11 -147.3303857 -0.522489E-06 0.106E-03 0.05 9.6 T 12 -147.3303858 -0.521218E-07 0.664E-04 0.05 15.4 T 13 -147.3303858 -0.236305E-07 0.436E-04 0.05 23.5 T SCC iter. ... 0 min, 0.151 sec gradient ... 0 min, 0.044 sec * total energy : -145.1108969 Eh change -0.6986733E-03 Eh gradient norm : 0.0053723 Eh/α predicted -0.5798377E-03 ( -17.01%) displ. norm : 0.5303764 α lambda -0.7017144E-03 maximum displ.: 0.2459907 α in ANC's #16, #10, #13, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -147.3292742 -0.147329E+03 0.186E-01 0.02 0.0 T 2 -147.3121805 0.170937E-01 0.637E-01 0.29 1.0 T 3 -147.3283897 -0.162092E-01 0.171E-01 0.09 1.0 T 4 -147.3268578 0.153188E-02 0.217E-01 0.01 1.0 T 5 -147.3304521 -0.359431E-02 0.928E-02 0.06 1.0 T 6 -147.3309697 -0.517607E-03 0.133E-02 0.05 1.0 T 7 -147.3309753 -0.564509E-05 0.104E-02 0.05 1.0 T 8 -147.3309794 -0.403861E-05 0.744E-03 0.05 1.4 T 9 -147.3309821 -0.271033E-05 0.358E-03 0.05 2.9 T 10 -147.3309826 -0.495442E-06 0.236E-03 0.05 4.4 T 11 -147.3309830 -0.396047E-06 0.680E-04 0.05 15.1 T 12 -147.3309830 -0.654009E-08 0.599E-04 0.04 17.1 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.044 sec * total energy : -145.1114331 Eh change -0.5362375E-03 Eh gradient norm : 0.0040771 Eh/α predicted -0.4495562E-03 ( -16.16%) displ. norm : 0.4786641 α lambda -0.5392345E-03 maximum displ.: 0.2275407 α in ANC's #16, #7, #10, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -147.3292817 -0.147329E+03 0.171E-01 0.02 0.0 T 2 -147.3121757 0.171060E-01 0.625E-01 0.28 1.0 T 3 -147.3279934 -0.158177E-01 0.180E-01 0.09 1.0 T 4 -147.3279651 0.283270E-04 0.182E-01 0.01 1.0 T 5 -147.3303990 -0.243391E-02 0.874E-02 0.06 1.0 T 6 -147.3308800 -0.480994E-03 0.149E-02 0.04 1.0 T 7 -147.3308857 -0.569325E-05 0.810E-03 0.05 1.3 T 8 -147.3308874 -0.170905E-05 0.653E-03 0.05 1.6 T 9 -147.3308893 -0.190565E-05 0.317E-03 0.05 3.2 T 10 -147.3308897 -0.406831E-06 0.211E-03 0.05 4.9 T 11 -147.3308900 -0.322358E-06 0.420E-04 0.04 24.4 T 12 -147.3308900 0.334464E-08 0.406E-04 0.04 25.3 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.044 sec * total energy : -145.1118530 Eh change -0.4199420E-03 Eh gradient norm : 0.0053736 Eh/α predicted -0.3313965E-03 ( -21.09%) displ. norm : 0.4723813 α lambda -0.5373951E-03 maximum displ.: 0.2002701 α in ANC's #16, #6, #7, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -147.3281653 -0.147328E+03 0.179E-01 0.03 0.0 T 2 -147.3098593 0.183060E-01 0.653E-01 0.29 1.0 T 3 -147.3261788 -0.163195E-01 0.205E-01 0.10 1.0 T 4 -147.3276663 -0.148755E-02 0.163E-01 0.02 1.0 T 5 -147.3298034 -0.213704E-02 0.682E-02 0.06 1.0 T 6 -147.3300031 -0.199776E-03 0.210E-02 0.04 1.0 T 7 -147.3300218 -0.186122E-04 0.652E-03 0.05 1.6 T 8 -147.3300236 -0.186210E-05 0.452E-03 0.05 2.3 T 9 -147.3300242 -0.561887E-06 0.295E-03 0.05 3.5 T 10 -147.3300245 -0.294227E-06 0.212E-03 0.05 4.8 T 11 -147.3300248 -0.306513E-06 0.335E-04 0.05 30.6 T 12 -147.3300248 0.563304E-08 0.396E-04 0.05 25.9 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.044 sec * total energy : -145.1122739 Eh change -0.4208373E-03 Eh gradient norm : 0.0056154 Eh/α predicted -0.3286596E-03 ( -21.90%) displ. norm : 0.4794275 α lambda -0.5231946E-03 maximum displ.: 0.1634867 α in ANC's #6, #16, #4, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -147.3267920 -0.147327E+03 0.178E-01 0.03 0.0 T 2 -147.3076725 0.191195E-01 0.662E-01 0.30 1.0 T 3 -147.3238845 -0.162120E-01 0.231E-01 0.11 1.0 T 4 -147.3277739 -0.388935E-02 0.110E-01 0.03 1.0 T 5 -147.3288063 -0.103240E-02 0.491E-02 0.05 1.0 T 6 -147.3287864 0.198548E-04 0.267E-02 0.04 1.0 T 7 -147.3288302 -0.437529E-04 0.435E-03 0.05 2.4 T 8 -147.3288308 -0.642901E-06 0.262E-03 0.05 3.9 T 9 -147.3288307 0.750746E-07 0.231E-03 0.05 4.4 T 10 -147.3288308 -0.102294E-06 0.168E-03 0.05 6.1 T 11 -147.3288310 -0.161814E-06 0.347E-04 0.05 29.6 T 12 -147.3288310 0.309404E-08 0.376E-04 0.05 27.3 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.044 sec * total energy : -145.1126542 Eh change -0.3802829E-03 Eh gradient norm : 0.0055841 Eh/α predicted -0.3217265E-03 ( -15.40%) displ. norm : 0.4009496 α lambda -0.3618516E-03 maximum displ.: 0.1500510 α in ANC's #6, #4, #15, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -147.3261133 -0.147326E+03 0.151E-01 0.04 0.0 T 2 -147.3084282 0.176851E-01 0.608E-01 0.26 1.0 T 3 -147.3246327 -0.162045E-01 0.175E-01 0.09 1.0 T 4 -147.3265426 -0.190996E-02 0.107E-01 0.04 1.0 T 5 -147.3275256 -0.982972E-03 0.480E-02 0.05 1.0 T 6 -147.3275661 -0.404718E-04 0.138E-02 0.05 1.0 T 7 -147.3275741 -0.802544E-05 0.453E-03 0.05 2.3 T 8 -147.3275743 -0.226323E-06 0.249E-03 0.05 4.1 T 9 -147.3275744 -0.709909E-07 0.111E-03 0.05 9.2 T 10 -147.3275744 -0.440274E-07 0.751E-04 0.05 13.7 T 11 -147.3275745 -0.304924E-07 0.299E-04 0.05 34.3 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.044 sec * total energy : -145.1129066 Eh change -0.2524718E-03 Eh gradient norm : 0.0054974 Eh/α predicted -0.2100158E-03 ( -16.82%) displ. norm : 0.3458186 α lambda -0.2787183E-03 maximum displ.: 0.1423373 α in ANC's #6, #4, #5, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -147.3286465 -0.147329E+03 0.110E-01 0.04 0.0 T 2 -147.3148988 0.137476E-01 0.503E-01 0.20 1.0 T 3 -147.3282953 -0.133964E-01 0.110E-01 0.08 1.0 T 4 -147.3281884 0.106890E-03 0.111E-01 0.04 1.0 T 5 -147.3293385 -0.115014E-02 0.434E-02 0.06 1.0 T 6 -147.3294010 -0.624668E-04 0.118E-02 0.05 1.0 T 7 -147.3294071 -0.605319E-05 0.445E-03 0.05 2.3 T 8 -147.3294082 -0.115645E-05 0.206E-03 0.05 5.0 T 9 -147.3294083 -0.677286E-07 0.101E-03 0.05 10.2 T 10 -147.3294083 -0.566906E-07 0.411E-04 0.05 25.0 T 11 -147.3294083 -0.558452E-08 0.234E-04 0.05 43.9 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.044 sec * total energy : -145.1131027 Eh change -0.1960676E-03 Eh gradient norm : 0.0039346 Eh/α predicted -0.1560276E-03 ( -20.42%) displ. norm : 0.3285081 α lambda -0.2165797E-03 maximum displ.: 0.1441789 α in ANC's #6, #5, #4, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -147.3298099 -0.147330E+03 0.872E-02 0.05 0.0 T 2 -147.3206623 0.914764E-02 0.400E-01 0.15 1.0 T 3 -147.3300941 -0.943177E-02 0.442E-02 0.06 1.0 T 4 -147.3299966 0.974328E-04 0.501E-02 0.05 1.0 T 5 -147.3300770 -0.803738E-04 0.284E-02 0.06 1.0 T 6 -147.3301240 -0.469667E-04 0.214E-02 0.05 1.0 T 7 -147.3301651 -0.411631E-04 0.202E-03 0.06 5.1 T 8 -147.3301652 -0.123182E-06 0.115E-03 0.06 9.0 T 9 -147.3301651 0.966018E-07 0.135E-03 0.06 7.6 T 10 -147.3301653 -0.132515E-06 0.276E-04 0.06 37.1 T 11 -147.3301653 -0.203644E-08 0.177E-04 0.06 57.8 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.044 sec * total energy : -145.1132624 Eh change -0.1597350E-03 Eh gradient norm : 0.0041475 Eh/α predicted -0.1199797E-03 ( -24.89%) displ. norm : 0.3105226 α lambda -0.1871744E-03 maximum displ.: 0.1444204 α in ANC's #5, #6, #4, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -147.3322883 -0.147332E+03 0.665E-02 0.06 0.0 T 2 -147.3286468 0.364151E-02 0.255E-01 0.10 1.0 T 3 -147.3322376 -0.359078E-02 0.580E-02 0.05 1.0 T 4 -147.3323324 -0.948745E-04 0.404E-02 0.07 1.0 T 5 -147.3322963 0.361432E-04 0.321E-02 0.06 1.0 T 6 -147.3323890 -0.927335E-04 0.996E-03 0.06 1.0 T 7 -147.3323981 -0.906659E-05 0.161E-03 0.06 6.4 T 8 -147.3323981 -0.430202E-07 0.125E-03 0.06 8.2 T 9 -147.3323982 -0.488857E-07 0.811E-04 0.06 12.6 T 10 -147.3323982 -0.319460E-07 0.376E-04 0.06 27.3 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.044 sec * total energy : -145.1134052 Eh change -0.1427268E-03 Eh gradient norm : 0.0039409 Eh/α predicted -0.1026138E-03 ( -28.10%) displ. norm : 0.3498885 α lambda -0.1775215E-03 maximum displ.: 0.1735647 α in ANC's #5, #6, #4, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -147.3311234 -0.147331E+03 0.613E-02 0.06 0.0 T 2 -147.3296268 0.149660E-02 0.167E-01 0.09 1.0 T 3 -147.3308957 -0.126888E-02 0.691E-02 0.06 1.0 T 4 -147.3310213 -0.125630E-03 0.542E-02 0.07 1.0 T 5 -147.3311054 -0.840689E-04 0.271E-02 0.06 1.0 T 6 -147.3311731 -0.676954E-04 0.747E-03 0.07 1.4 T 7 -147.3311774 -0.430038E-05 0.274E-03 0.06 3.7 T 8 -147.3311780 -0.602358E-06 0.825E-04 0.07 12.4 T 9 -147.3311780 0.131418E-07 0.909E-04 0.07 11.3 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.044 sec * total energy : -145.1135365 Eh change -0.1313432E-03 Eh gradient norm : 0.0035526 Eh/α predicted -0.9962936E-04 ( -24.15%) displ. norm : 0.2988472 α lambda -0.1414702E-03 maximum displ.: 0.1580896 α in ANC's #5, #6, #4, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -147.3326158 -0.147333E+03 0.501E-02 0.07 0.0 T 2 -147.3326145 0.130007E-05 0.378E-02 0.07 1.0 T 3 -147.3325833 0.312006E-04 0.463E-02 0.07 1.0 T 4 -147.3321198 0.463544E-03 0.830E-02 0.08 1.0 T 5 -147.3326023 -0.482526E-03 0.154E-02 0.07 1.0 T 6 -147.3326236 -0.213210E-04 0.397E-03 0.07 2.6 T 7 -147.3326243 -0.732498E-06 0.109E-03 0.07 9.4 T 8 -147.3326243 0.184702E-07 0.897E-04 0.07 11.4 T 9 -147.3326243 -0.140965E-07 0.832E-04 0.07 12.3 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.044 sec * total energy : -145.1136372 Eh change -0.1007335E-03 Eh gradient norm : 0.0031974 Eh/α predicted -0.7705438E-04 ( -23.51%) displ. norm : 0.2843289 α lambda -0.1073570E-03 maximum displ.: 0.1538737 α in ANC's #5, #6, #2, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -147.3304014 -0.147330E+03 0.465E-02 0.07 0.0 T 2 -147.3302809 0.120499E-03 0.567E-02 0.08 1.0 T 3 -147.3298872 0.393717E-03 0.893E-02 0.06 1.0 T 4 -147.3302113 -0.324107E-03 0.532E-02 0.08 1.0 T 5 -147.3304084 -0.197105E-03 0.108E-02 0.07 1.0 T 6 -147.3304139 -0.546868E-05 0.296E-03 0.07 3.5 T 7 -147.3304140 -0.111243E-06 0.925E-04 0.07 11.1 T 8 -147.3304140 -0.198759E-07 0.674E-04 0.07 15.2 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.044 sec * total energy : -145.1137153 Eh change -0.7811445E-04 Eh gradient norm : 0.0029917 Eh/α predicted -0.5802009E-04 ( -25.72%) displ. norm : 0.2448049 α lambda -0.1121872E-03 maximum displ.: 0.1276212 α in ANC's #5, #2, #6, ... * RMSD in coord.: 0.5622721 α energy gain -0.3146005E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0071394912354389E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010172 0.010298 0.010375 0.010509 0.010567 0.010689 0.010773 0.010860 0.011180 0.011293 0.011547 Highest eigenvalues 2.162254 2.163495 2.256160 2.256242 2.258738 2.437459 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -147.3314254 -0.147331E+03 0.537E-02 0.08 0.0 T 2 -147.3276776 0.374787E-02 0.230E-01 0.05 1.0 T 3 -147.3314293 -0.375177E-02 0.429E-02 0.08 1.0 T 4 -147.3314702 -0.408720E-04 0.382E-02 0.07 1.0 T 5 -147.3314584 0.117793E-04 0.207E-02 0.08 1.0 T 6 -147.3314959 -0.374510E-04 0.150E-03 0.07 6.8 T 7 -147.3314960 -0.644743E-07 0.109E-03 0.07 9.4 T 8 -147.3314960 -0.176606E-07 0.729E-04 0.07 14.1 T 9 -147.3314960 0.520086E-08 0.460E-04 0.07 22.3 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.044 sec * total energy : -145.1137975 Eh change -0.8212695E-04 Eh gradient norm : 0.0031073 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0535538 α lambda -0.5196291E-04 maximum displ.: 0.0279080 α in ANC's #2, #8, #6, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -147.3316248 -0.147332E+03 0.156E-02 0.07 0.0 T 2 -147.3316240 0.871002E-06 0.160E-02 0.07 1.0 T 3 -147.3316240 -0.534916E-07 0.115E-02 0.07 1.0 T 4 -147.3315731 0.509038E-04 0.274E-02 0.07 1.0 T 5 -147.3316233 -0.501828E-04 0.682E-03 0.07 1.5 T 6 -147.3316262 -0.289570E-05 0.135E-03 0.07 7.6 T 7 -147.3316262 0.520856E-09 0.661E-04 0.07 15.5 T 8 -147.3316262 -0.115993E-07 0.329E-04 0.07 31.2 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.044 sec * total energy : -145.1138356 Eh change -0.3810461E-04 Eh gradient norm : 0.0019039 Eh/α predicted -0.2624068E-04 ( -31.14%) displ. norm : 0.3533970 α lambda -0.1897238E-03 maximum displ.: 0.1782478 α in ANC's #2, #8, #6, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -147.3315601 -0.147332E+03 0.762E-02 0.07 0.0 T 2 -147.3315230 0.370396E-04 0.807E-02 0.07 1.0 T 3 -147.3314297 0.933373E-04 0.677E-02 0.08 1.0 T 4 -147.3299506 0.147914E-02 0.154E-01 0.05 1.0 T 5 -147.3314317 -0.148117E-02 0.451E-02 0.08 1.0 T 6 -147.3315774 -0.145683E-03 0.763E-03 0.07 1.3 T 7 -147.3315800 -0.260999E-05 0.398E-03 0.07 2.6 T 8 -147.3315808 -0.775584E-06 0.129E-03 0.07 7.9 T 9 -147.3315807 0.930208E-07 0.108E-03 0.07 9.5 T 10 -147.3315807 0.137864E-07 0.120E-03 0.07 8.5 T 11 -147.3315808 -0.134330E-06 0.230E-04 0.07 44.5 T 12 -147.3315808 -0.256546E-08 0.153E-04 0.07 67.1 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.044 sec * total energy : -145.1136878 Eh change 0.1477458E-03 Eh gradient norm : 0.0116414 Eh/α predicted -0.1001277E-03 (-167.77%) displ. norm : 0.0634189 α lambda -0.3152849E-03 maximum displ.: 0.0211440 α in ANC's #43, #44, #27, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -147.3318444 -0.147332E+03 0.299E-02 0.07 0.0 T 2 -147.3318182 0.262564E-04 0.384E-02 0.07 1.0 T 3 -147.3317267 0.914912E-04 0.445E-02 0.06 1.0 T 4 -147.3317677 -0.410057E-04 0.373E-02 0.07 1.0 T 5 -147.3318407 -0.730285E-04 0.131E-02 0.07 1.0 T 6 -147.3318489 -0.820181E-05 0.246E-03 0.07 4.2 T 7 -147.3318490 -0.640253E-07 0.203E-03 0.07 5.1 T 8 -147.3318491 -0.133100E-06 0.130E-03 0.07 7.9 T 9 -147.3318492 -0.940471E-07 0.312E-04 0.07 32.9 T 10 -147.3318492 -0.437754E-08 0.172E-04 0.07 59.5 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.044 sec * total energy : -145.1139034 Eh change -0.2155997E-03 Eh gradient norm : 0.0053651 Eh/α predicted -0.1582773E-03 ( -26.59%) displ. norm : 0.0535037 α lambda -0.1003527E-03 maximum displ.: 0.0164422 α in ANC's #43, #2, #27, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -147.3318514 -0.147332E+03 0.163E-02 0.07 0.0 T 2 -147.3318476 0.378965E-05 0.202E-02 0.07 1.0 T 3 -147.3318385 0.913364E-05 0.176E-02 0.07 1.0 T 4 -147.3317911 0.473186E-04 0.297E-02 0.08 1.0 T 5 -147.3318502 -0.590765E-04 0.695E-03 0.07 1.5 T 6 -147.3318525 -0.230442E-05 0.261E-03 0.07 3.9 T 7 -147.3318528 -0.289963E-06 0.159E-03 0.07 6.5 T 8 -147.3318530 -0.183749E-06 0.548E-04 0.07 18.7 T 9 -147.3318530 -0.768418E-08 0.184E-04 0.07 55.9 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.044 sec * total energy : -145.1139642 Eh change -0.6075849E-04 Eh gradient norm : 0.0014298 Eh/α predicted -0.5032370E-04 ( -17.17%) displ. norm : 0.1057963 α lambda -0.2901115E-04 maximum displ.: 0.0683924 α in ANC's #2, #6, #8, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -147.3316959 -0.147332E+03 0.176E-02 0.07 0.0 T 2 -147.3316103 0.856339E-04 0.345E-02 0.07 1.0 T 3 -147.3316329 -0.226436E-04 0.333E-02 0.08 1.0 T 4 -147.3316890 -0.560483E-04 0.152E-02 0.07 1.0 T 5 -147.3316970 -0.804665E-05 0.501E-03 0.07 2.0 T 6 -147.3316979 -0.907565E-06 0.249E-03 0.07 4.1 T 7 -147.3316982 -0.323565E-06 0.105E-03 0.07 9.8 T 8 -147.3316983 -0.807208E-07 0.313E-04 0.07 32.8 T 9 -147.3316983 -0.230705E-08 0.181E-04 0.07 56.8 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.044 sec * total energy : -145.1139993 Eh change -0.3515356E-04 Eh gradient norm : 0.0015874 Eh/α predicted -0.1457980E-04 ( -58.53%) displ. norm : 0.2144948 α lambda -0.4820994E-04 maximum displ.: 0.1314476 α in ANC's #2, #6, #8, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -147.3314054 -0.147331E+03 0.333E-02 0.07 0.0 T 2 -147.3311819 0.223558E-03 0.567E-02 0.06 1.0 T 3 -147.3311881 -0.626619E-05 0.614E-02 0.08 1.0 T 4 -147.3313818 -0.193671E-03 0.272E-02 0.08 1.0 T 5 -147.3314092 -0.273964E-04 0.590E-03 0.07 1.7 T 6 -147.3314117 -0.247076E-05 0.149E-03 0.07 6.9 T 7 -147.3314117 -0.104902E-07 0.921E-04 0.07 11.1 T 8 -147.3314117 -0.326123E-07 0.558E-04 0.07 18.4 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.044 sec * total energy : -145.1140611 Eh change -0.6177540E-04 Eh gradient norm : 0.0020474 Eh/α predicted -0.2460000E-04 ( -60.18%) displ. norm : 0.2420565 α lambda -0.6824238E-04 maximum displ.: 0.1464686 α in ANC's #2, #6, #8, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -147.3309781 -0.147331E+03 0.387E-02 0.07 0.0 T 2 -147.3302491 0.729046E-03 0.994E-02 0.06 1.0 T 3 -147.3308764 -0.627323E-03 0.500E-02 0.08 1.0 T 4 -147.3309335 -0.570844E-04 0.347E-02 0.08 1.0 T 5 -147.3309928 -0.592638E-04 0.669E-03 0.07 1.5 T 6 -147.3309940 -0.122285E-05 0.149E-03 0.07 6.9 T 7 -147.3309940 -0.544969E-07 0.952E-04 0.07 10.8 T 8 -147.3309940 0.718504E-08 0.630E-04 0.07 16.3 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.044 sec * total energy : -145.1141214 Eh change -0.6031153E-04 Eh gradient norm : 0.0018576 Eh/α predicted -0.3612264E-04 ( -40.11%) displ. norm : 0.5111034 α lambda -0.8599864E-04 maximum displ.: 0.3100037 α in ANC's #2, #6, #8, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -147.3299454 -0.147330E+03 0.758E-02 0.08 0.0 T 2 -147.3291668 0.778643E-03 0.108E-01 0.06 1.0 T 3 -147.3286833 0.483537E-03 0.146E-01 0.10 1.0 T 4 -147.3297747 -0.109148E-02 0.653E-02 0.08 1.0 T 5 -147.3299659 -0.191125E-03 0.162E-02 0.07 1.0 T 6 -147.3299696 -0.374273E-05 0.398E-03 0.07 2.6 T 7 -147.3299704 -0.799921E-06 0.208E-03 0.07 4.9 T 8 -147.3299705 -0.495844E-07 0.106E-03 0.07 9.7 T 9 -147.3299705 -0.355547E-07 0.392E-04 0.07 26.2 T 10 -147.3299705 0.278580E-07 0.534E-04 0.07 19.2 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.044 sec * total energy : -145.1142241 Eh change -0.1026572E-03 Eh gradient norm : 0.0022300 Eh/α predicted -0.4799599E-04 ( -53.25%) displ. norm : 0.2998018 α lambda -0.7073905E-04 maximum displ.: 0.1864975 α in ANC's #2, #6, #1, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -147.3303638 -0.147330E+03 0.427E-02 0.08 0.0 T 2 -147.3301746 0.189233E-03 0.550E-02 0.07 1.0 T 3 -147.3298127 0.361908E-03 0.931E-02 0.09 1.0 T 4 -147.3303377 -0.525035E-03 0.328E-02 0.08 1.0 T 5 -147.3303700 -0.323361E-04 0.723E-03 0.07 1.4 T 6 -147.3303711 -0.110534E-05 0.231E-03 0.07 4.5 T 7 -147.3303713 -0.211929E-06 0.106E-03 0.07 9.7 T 8 -147.3303714 -0.411282E-07 0.571E-04 0.07 18.0 T 9 -147.3303714 -0.103683E-07 0.260E-04 0.07 39.4 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.044 sec * total energy : -145.1142884 Eh change -0.6435209E-04 Eh gradient norm : 0.0017162 Eh/α predicted -0.3855146E-04 ( -40.09%) displ. norm : 0.6013751 α lambda -0.9965296E-04 maximum displ.: 0.3739331 α in ANC's #2, #6, #1, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -147.3305827 -0.147331E+03 0.820E-02 0.08 0.0 T 2 -147.3303539 0.228779E-03 0.759E-02 0.07 1.0 T 3 -147.3286783 0.167558E-02 0.167E-01 0.11 1.0 T 4 -147.3305676 -0.188926E-02 0.619E-02 0.08 1.0 T 5 -147.3306014 -0.338375E-04 0.215E-02 0.08 1.0 T 6 -147.3306067 -0.535092E-05 0.630E-03 0.08 1.6 T 7 -147.3306083 -0.151709E-05 0.205E-03 0.08 5.0 T 8 -147.3306084 -0.935048E-07 0.119E-03 0.08 8.6 T 9 -147.3306084 -0.544755E-07 0.554E-04 0.08 18.5 T 10 -147.3306084 0.141580E-07 0.516E-04 0.08 19.9 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.044 sec * total energy : -145.1144194 Eh change -0.1309146E-03 Eh gradient norm : 0.0016113 Eh/α predicted -0.5783661E-04 ( -55.82%) displ. norm : 0.6534649 α lambda -0.1086618E-03 maximum displ.: 0.4104135 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -147.3304475 -0.147330E+03 0.856E-02 0.08 0.0 T 2 -147.3302411 0.206397E-03 0.774E-02 0.07 1.0 T 3 -147.3287382 0.150290E-02 0.157E-01 0.11 1.0 T 4 -147.3304105 -0.167234E-02 0.690E-02 0.08 1.0 T 5 -147.3304722 -0.616781E-04 0.253E-02 0.08 1.0 T 6 -147.3304816 -0.940033E-05 0.688E-03 0.08 1.5 T 7 -147.3304828 -0.118405E-05 0.222E-03 0.08 4.6 T 8 -147.3304829 -0.103934E-06 0.129E-03 0.08 7.9 T 9 -147.3304829 -0.492042E-07 0.663E-04 0.08 15.5 T 10 -147.3304829 0.527393E-08 0.517E-04 0.08 19.9 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.044 sec * total energy : -145.1145569 Eh change -0.1375134E-03 Eh gradient norm : 0.0014801 Eh/α predicted -0.6464494E-04 ( -52.99%) displ. norm : 0.6465857 α lambda -0.9818347E-04 maximum displ.: 0.4101339 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -147.3301730 -0.147330E+03 0.802E-02 0.08 0.0 T 2 -147.3296818 0.491255E-03 0.885E-02 0.07 1.0 T 3 -147.3282571 0.142470E-02 0.169E-01 0.11 1.0 T 4 -147.3300928 -0.183571E-02 0.608E-02 0.09 1.0 T 5 -147.3302032 -0.110420E-03 0.292E-02 0.08 1.0 T 6 -147.3302204 -0.172051E-04 0.724E-03 0.08 1.4 T 7 -147.3302213 -0.869335E-06 0.232E-03 0.08 4.4 T 8 -147.3302214 -0.927411E-07 0.136E-03 0.08 7.6 T 9 -147.3302214 -0.206720E-07 0.792E-04 0.08 13.0 T 10 -147.3302213 0.514758E-07 0.908E-04 0.08 11.3 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.044 sec * total energy : -145.1146728 Eh change -0.1159473E-03 Eh gradient norm : 0.0027608 Eh/α predicted -0.5821741E-04 ( -49.79%) displ. norm : 0.4272426 α lambda -0.1084272E-03 maximum displ.: 0.2744353 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -147.3324976 -0.147332E+03 0.527E-02 0.09 0.0 T 2 -147.3321552 0.342471E-03 0.739E-02 0.07 1.0 T 3 -147.3318921 0.263118E-03 0.983E-02 0.10 1.0 T 4 -147.3324870 -0.594899E-03 0.401E-02 0.09 1.0 T 5 -147.3325177 -0.307190E-04 0.197E-02 0.08 1.0 T 6 -147.3325235 -0.583445E-05 0.479E-03 0.08 2.1 T 7 -147.3325238 -0.321679E-06 0.181E-03 0.08 5.7 T 8 -147.3325239 -0.515904E-07 0.960E-04 0.08 10.7 T 9 -147.3325239 -0.219128E-07 0.446E-04 0.08 23.0 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.044 sec * total energy : -145.1147442 Eh change -0.7137373E-04 Eh gradient norm : 0.0034605 Eh/α predicted -0.6411237E-04 ( -10.17%) displ. norm : 0.4860247 α lambda -0.1016542E-03 maximum displ.: 0.3131494 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -147.3303199 -0.147330E+03 0.596E-02 0.09 0.0 T 2 -147.3299620 0.357894E-03 0.696E-02 0.07 1.0 T 3 -147.3292221 0.739821E-03 0.127E-01 0.11 1.0 T 4 -147.3302206 -0.998452E-03 0.494E-02 0.09 1.0 T 5 -147.3303397 -0.119080E-03 0.215E-02 0.09 1.0 T 6 -147.3303503 -0.105993E-04 0.506E-03 0.09 2.0 T 7 -147.3303507 -0.431176E-06 0.199E-03 0.08 5.1 T 8 -147.3303508 -0.706850E-07 0.109E-03 0.09 9.4 T 9 -147.3303508 -0.291361E-07 0.519E-04 0.09 19.8 T 10 -147.3303508 0.198888E-07 0.510E-04 0.08 20.1 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.044 sec * total energy : -145.1148209 Eh change -0.7671524E-04 Eh gradient norm : 0.0021505 Eh/α predicted -0.6283607E-04 ( -18.09%) displ. norm : 0.3437063 α lambda -0.6233888E-04 maximum displ.: 0.2264038 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -147.3300666 -0.147330E+03 0.401E-02 0.09 0.0 T 2 -147.3297237 0.342872E-03 0.643E-02 0.08 1.0 T 3 -147.3297552 -0.314573E-04 0.724E-02 0.10 1.0 T 4 -147.3299946 -0.239480E-03 0.383E-02 0.09 1.0 T 5 -147.3300767 -0.820944E-04 0.153E-02 0.09 1.0 T 6 -147.3300861 -0.934830E-05 0.412E-03 0.09 2.5 T 7 -147.3300868 -0.683635E-06 0.161E-03 0.09 6.4 T 8 -147.3300868 -0.357897E-07 0.687E-04 0.09 14.9 T 9 -147.3300868 -0.694200E-08 0.348E-04 0.09 29.5 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.044 sec * total energy : -145.1148686 Eh change -0.4771890E-04 Eh gradient norm : 0.0022660 Eh/α predicted -0.3485718E-04 ( -26.95%) displ. norm : 0.2631526 α lambda -0.5163584E-04 maximum displ.: 0.1787058 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -147.3313994 -0.147331E+03 0.317E-02 0.09 0.0 T 2 -147.3310089 0.390512E-03 0.711E-02 0.08 1.0 T 3 -147.3313081 -0.299205E-03 0.428E-02 0.09 1.0 T 4 -147.3313833 -0.752281E-04 0.269E-02 0.09 1.0 T 5 -147.3314132 -0.299160E-04 0.117E-02 0.09 1.0 T 6 -147.3314150 -0.178503E-05 0.398E-03 0.09 2.6 T 7 -147.3314161 -0.105674E-05 0.131E-03 0.09 7.8 T 8 -147.3314161 -0.148308E-07 0.502E-04 0.09 20.4 T 9 -147.3314161 -0.123742E-08 0.286E-04 0.09 35.8 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.044 sec * total energy : -145.1149116 Eh change -0.4292672E-04 Eh gradient norm : 0.0017155 Eh/α predicted -0.2760867E-04 ( -35.68%) displ. norm : 0.4838696 α lambda -0.6246558E-04 maximum displ.: 0.3361141 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -147.3316183 -0.147332E+03 0.567E-02 0.09 0.0 T 2 -147.3307892 0.829105E-03 0.107E-01 0.07 1.0 T 3 -147.3311570 -0.367800E-03 0.881E-02 0.10 1.0 T 4 -147.3316067 -0.449769E-03 0.404E-02 0.09 1.0 T 5 -147.3316441 -0.373368E-04 0.242E-02 0.09 1.0 T 6 -147.3316557 -0.115960E-04 0.766E-03 0.09 1.3 T 7 -147.3316598 -0.415719E-05 0.216E-03 0.09 4.8 T 8 -147.3316600 -0.130226E-06 0.934E-04 0.09 11.0 T 9 -147.3316600 0.162814E-08 0.526E-04 0.09 19.5 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.044 sec * total energy : -145.1149840 Eh change -0.7247334E-04 Eh gradient norm : 0.0014355 Eh/α predicted -0.3448773E-04 ( -52.41%) displ. norm : 0.3659710 α lambda -0.4583059E-04 maximum displ.: 0.2595016 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -147.3315658 -0.147332E+03 0.410E-02 0.09 0.0 T 2 -147.3311076 0.458203E-03 0.802E-02 0.08 1.0 T 3 -147.3313431 -0.235497E-03 0.611E-02 0.10 1.0 T 4 -147.3315678 -0.224781E-03 0.259E-02 0.09 1.0 T 5 -147.3315717 -0.387787E-05 0.175E-02 0.09 1.0 T 6 -147.3315858 -0.140968E-04 0.576E-03 0.09 1.8 T 7 -147.3315880 -0.219477E-05 0.141E-03 0.09 7.3 T 8 -147.3315880 -0.196296E-07 0.715E-04 0.09 14.3 T 9 -147.3315880 0.221465E-08 0.410E-04 0.09 25.0 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.044 sec * total energy : -145.1150413 Eh change -0.5726249E-04 Eh gradient norm : 0.0017589 Eh/α predicted -0.2428201E-04 ( -57.60%) displ. norm : 0.3199371 α lambda -0.5017378E-04 maximum displ.: 0.2241866 α in ANC's #2, #1, #14, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -147.3319321 -0.147332E+03 0.396E-02 0.09 0.0 T 2 -147.3316036 0.328554E-03 0.818E-02 0.08 1.0 T 3 -147.3317427 -0.139154E-03 0.537E-02 0.10 1.0 T 4 -147.3319020 -0.159244E-03 0.299E-02 0.09 1.0 T 5 -147.3319446 -0.426307E-04 0.846E-03 0.09 1.2 T 6 -147.3319462 -0.156896E-05 0.436E-03 0.09 2.4 T 7 -147.3319476 -0.140553E-05 0.104E-03 0.09 9.9 T 8 -147.3319476 -0.184720E-07 0.649E-04 0.09 15.8 T 9 -147.3319476 -0.745348E-08 0.290E-04 0.09 35.3 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.044 sec * total energy : -145.1150968 Eh change -0.5547679E-04 Eh gradient norm : 0.0022603 Eh/α predicted -0.2622927E-04 ( -52.72%) displ. norm : 0.2082075 α lambda -0.4600235E-04 maximum displ.: 0.1464047 α in ANC's #2, #1, #14, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -147.3317301 -0.147332E+03 0.243E-02 0.09 0.0 T 2 -147.3314044 0.325698E-03 0.676E-02 0.08 1.0 T 3 -147.3317151 -0.310624E-03 0.220E-02 0.09 1.0 T 4 -147.3317347 -0.196428E-04 0.157E-02 0.09 1.0 T 5 -147.3317413 -0.661080E-05 0.574E-03 0.09 1.8 T 6 -147.3317417 -0.382490E-06 0.183E-03 0.09 5.6 T 7 -147.3317418 -0.146603E-06 0.695E-04 0.09 14.8 T 8 -147.3317418 -0.586647E-08 0.452E-04 0.09 22.7 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.044 sec * total energy : -145.1151358 Eh change -0.3903250E-04 Eh gradient norm : 0.0012115 Eh/α predicted -0.2400072E-04 ( -38.51%) displ. norm : 0.2836400 α lambda -0.4335851E-04 maximum displ.: 0.1935229 α in ANC's #2, #1, #11, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -147.3317738 -0.147332E+03 0.367E-02 0.09 0.0 T 2 -147.3309908 0.783025E-03 0.108E-01 0.07 1.0 T 3 -147.3317399 -0.749085E-03 0.323E-02 0.09 1.0 T 4 -147.3317748 -0.349624E-04 0.280E-02 0.09 1.0 T 5 -147.3317963 -0.214545E-04 0.666E-03 0.09 1.5 T 6 -147.3317988 -0.252066E-05 0.171E-03 0.09 6.0 T 7 -147.3317989 -0.563334E-07 0.127E-03 0.09 8.1 T 8 -147.3317990 -0.988374E-07 0.699E-04 0.09 14.7 T 9 -147.3317990 -0.515845E-08 0.255E-04 0.09 40.3 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.044 sec * total energy : -145.1151868 Eh change -0.5096882E-04 Eh gradient norm : 0.0015115 Eh/α predicted -0.2245884E-04 ( -55.94%) displ. norm : 0.2625748 α lambda -0.3837559E-04 maximum displ.: 0.1783971 α in ANC's #2, #1, #14, ... * RMSD in coord.: 0.6625175 α energy gain -0.1471418E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0057924055524890E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010160 0.010268 0.010386 0.010465 0.010577 0.010701 0.010737 0.010900 0.011111 0.011219 0.011418 Highest eigenvalues 2.163725 2.165156 2.256155 2.257309 2.259347 2.435427 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -147.3313971 -0.147331E+03 0.348E-02 0.09 0.0 T 2 -147.3304958 0.901332E-03 0.112E-01 0.07 1.0 T 3 -147.3313908 -0.894999E-03 0.268E-02 0.09 1.0 T 4 -147.3314135 -0.227294E-04 0.244E-02 0.09 1.0 T 5 -147.3314201 -0.661986E-05 0.683E-03 0.09 1.5 T 6 -147.3314233 -0.318412E-05 0.200E-03 0.09 5.1 T 7 -147.3314235 -0.199790E-06 0.134E-03 0.09 7.7 T 8 -147.3314236 -0.130494E-06 0.659E-04 0.09 15.6 T 9 -147.3314237 -0.199341E-08 0.235E-04 0.09 43.6 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.044 sec * total energy : -145.1152330 Eh change -0.4621107E-04 Eh gradient norm : 0.0016868 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0509591 α lambda -0.1890119E-04 maximum displ.: 0.0274826 α in ANC's #2, #8, #5, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -147.3312371 -0.147331E+03 0.118E-02 0.09 0.0 T 2 -147.3312276 0.955837E-05 0.162E-02 0.08 1.0 T 3 -147.3312212 0.632170E-05 0.157E-02 0.09 1.0 T 4 -147.3312246 -0.333008E-05 0.137E-02 0.08 1.0 T 5 -147.3312368 -0.121978E-04 0.350E-03 0.09 2.9 T 6 -147.3312378 -0.106324E-05 0.763E-04 0.09 13.4 T 7 -147.3312378 -0.189294E-08 0.367E-04 0.09 28.0 T 8 -147.3312378 -0.190880E-08 0.170E-04 0.09 60.4 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.044 sec * total energy : -145.1152538 Eh change -0.2082628E-04 Eh gradient norm : 0.0007663 Eh/α predicted -0.9468133E-05 ( -54.54%) displ. norm : 0.1782137 α lambda -0.4859731E-04 maximum displ.: 0.0893120 α in ANC's #2, #8, #5, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -147.3305275 -0.147331E+03 0.446E-02 0.09 0.0 T 2 -147.3296452 0.882266E-03 0.112E-01 0.07 1.0 T 3 -147.3304662 -0.821009E-03 0.406E-02 0.09 1.0 T 4 -147.3305482 -0.819518E-04 0.306E-02 0.09 1.0 T 5 -147.3305418 0.637327E-05 0.126E-02 0.09 1.0 T 6 -147.3305557 -0.139319E-04 0.247E-03 0.09 4.1 T 7 -147.3305557 0.209273E-07 0.155E-03 0.09 6.6 T 8 -147.3305558 -0.508359E-07 0.113E-03 0.09 9.0 T 9 -147.3305558 -0.135848E-07 0.358E-04 0.09 28.7 T 10 -147.3305558 -0.722935E-09 0.183E-04 0.09 55.9 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.044 sec * total energy : -145.1152260 Eh change 0.2782352E-04 Eh gradient norm : 0.0060462 Eh/α predicted -0.2464180E-04 (-188.56%) displ. norm : 0.0692084 α lambda -0.1037011E-03 maximum displ.: 0.0363279 α in ANC's #2, #8, #5, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -147.3307370 -0.147331E+03 0.252E-02 0.09 0.0 T 2 -147.3306082 0.128806E-03 0.456E-02 0.08 1.0 T 3 -147.3306142 -0.604963E-05 0.431E-02 0.10 1.0 T 4 -147.3307425 -0.128260E-03 0.115E-02 0.09 1.0 T 5 -147.3307399 0.259177E-05 0.464E-03 0.09 2.2 T 6 -147.3307415 -0.159378E-05 0.345E-03 0.09 3.0 T 7 -147.3307428 -0.137206E-05 0.626E-04 0.09 16.4 T 8 -147.3307428 -0.175007E-08 0.554E-04 0.09 18.5 T 9 -147.3307428 0.697696E-09 0.215E-04 0.09 47.6 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.044 sec * total energy : -145.1152942 Eh change -0.6820735E-04 Eh gradient norm : 0.0034245 Eh/α predicted -0.5210198E-04 ( -23.61%) displ. norm : 0.0548438 α lambda -0.4223250E-04 maximum displ.: 0.0308447 α in ANC's #2, #8, #5, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -147.3312160 -0.147331E+03 0.145E-02 0.09 0.0 T 2 -147.3311174 0.986551E-04 0.361E-02 0.08 1.0 T 3 -147.3312139 -0.965133E-04 0.133E-02 0.09 1.0 T 4 -147.3312189 -0.498147E-05 0.965E-03 0.09 1.1 T 5 -147.3312195 -0.665877E-06 0.398E-03 0.09 2.6 T 6 -147.3312196 -0.108361E-06 0.139E-03 0.09 7.4 T 7 -147.3312197 -0.667097E-07 0.564E-04 0.09 18.2 T 8 -147.3312197 0.237739E-08 0.458E-04 0.09 22.4 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.044 sec * total energy : -145.1153204 Eh change -0.2622284E-04 Eh gradient norm : 0.0013607 Eh/α predicted -0.2118064E-04 ( -19.23%) displ. norm : 0.1109284 α lambda -0.1951942E-04 maximum displ.: 0.0656111 α in ANC's #2, #8, #5, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -147.3313669 -0.147331E+03 0.212E-02 0.09 0.0 T 2 -147.3309746 0.392342E-03 0.702E-02 0.08 1.0 T 3 -147.3313747 -0.400106E-03 0.152E-02 0.09 1.0 T 4 -147.3313765 -0.180272E-05 0.126E-02 0.09 1.0 T 5 -147.3313780 -0.151671E-05 0.227E-03 0.09 4.5 T 6 -147.3313780 0.208701E-07 0.139E-03 0.09 7.4 T 7 -147.3313781 -0.125742E-06 0.819E-04 0.09 12.5 T 8 -147.3313782 -0.728719E-07 0.256E-04 0.09 40.0 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.044 sec * total energy : -145.1153442 Eh change -0.2374726E-04 Eh gradient norm : 0.0014525 Eh/α predicted -0.9814474E-05 ( -58.67%) displ. norm : 0.2279093 α lambda -0.3743049E-04 maximum displ.: 0.1315338 α in ANC's #2, #8, #5, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -147.3312653 -0.147331E+03 0.407E-02 0.09 0.0 T 2 -147.3301586 0.110667E-02 0.120E-01 0.07 1.0 T 3 -147.3312769 -0.111828E-02 0.278E-02 0.09 1.0 T 4 -147.3312856 -0.876055E-05 0.290E-02 0.09 1.0 T 5 -147.3312933 -0.760691E-05 0.572E-03 0.09 1.8 T 6 -147.3312954 -0.209601E-05 0.222E-03 0.09 4.6 T 7 -147.3312954 -0.852795E-07 0.889E-04 0.09 11.5 T 8 -147.3312954 0.839074E-08 0.618E-04 0.09 16.6 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.044 sec * total energy : -145.1153903 Eh change -0.4612454E-04 Eh gradient norm : 0.0017894 Eh/α predicted -0.1914941E-04 ( -58.48%) displ. norm : 0.3977289 α lambda -0.4960162E-04 maximum displ.: 0.2303639 α in ANC's #2, #8, #5, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -147.3301604 -0.147330E+03 0.702E-02 0.09 0.0 T 2 -147.3275057 0.265466E-02 0.192E-01 0.06 1.0 T 3 -147.3300697 -0.256398E-02 0.586E-02 0.10 1.0 T 4 -147.3302047 -0.134974E-03 0.523E-02 0.08 1.0 T 5 -147.3302221 -0.174738E-04 0.110E-02 0.09 1.0 T 6 -147.3302281 -0.592308E-05 0.494E-03 0.09 2.1 T 7 -147.3302293 -0.124145E-05 0.129E-03 0.09 8.0 T 8 -147.3302293 -0.981998E-09 0.955E-04 0.09 10.7 T 9 -147.3302293 -0.156766E-07 0.682E-04 0.09 15.1 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.044 sec * total energy : -145.1154493 Eh change -0.5903700E-04 Eh gradient norm : 0.0017960 Eh/α predicted -0.2654927E-04 ( -55.03%) displ. norm : 0.4000986 α lambda -0.4346730E-04 maximum displ.: 0.2358951 α in ANC's #2, #8, #5, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -147.3300542 -0.147330E+03 0.700E-02 0.09 0.0 T 2 -147.3279952 0.205892E-02 0.175E-01 0.06 1.0 T 3 -147.3298907 -0.189550E-02 0.630E-02 0.10 1.0 T 4 -147.3300318 -0.141052E-03 0.581E-02 0.08 1.0 T 5 -147.3301047 -0.729392E-04 0.999E-03 0.09 1.0 T 6 -147.3301084 -0.365563E-05 0.439E-03 0.09 2.3 T 7 -147.3301093 -0.932545E-06 0.130E-03 0.09 7.9 T 8 -147.3301093 -0.400619E-07 0.938E-04 0.09 10.9 T 9 -147.3301094 -0.230142E-08 0.509E-04 0.09 20.1 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.044 sec * total energy : -145.1155031 Eh change -0.5377355E-04 Eh gradient norm : 0.0016003 Eh/α predicted -0.2328058E-04 ( -56.71%) displ. norm : 0.4033414 α lambda -0.4721565E-04 maximum displ.: 0.2408270 α in ANC's #2, #8, #5, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -147.3304460 -0.147330E+03 0.700E-02 0.09 0.0 T 2 -147.3292084 0.123753E-02 0.148E-01 0.07 1.0 T 3 -147.3300869 -0.878508E-03 0.773E-02 0.10 1.0 T 4 -147.3303011 -0.214128E-03 0.649E-02 0.08 1.0 T 5 -147.3304813 -0.180277E-03 0.109E-02 0.09 1.0 T 6 -147.3304832 -0.187304E-05 0.400E-03 0.09 2.6 T 7 -147.3304837 -0.455243E-06 0.143E-03 0.09 7.2 T 8 -147.3304837 -0.228253E-07 0.116E-03 0.09 8.9 T 9 -147.3304837 -0.158126E-07 0.391E-04 0.09 26.3 T 10 -147.3304837 -0.425956E-09 0.214E-04 0.09 48.0 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.044 sec * total energy : -145.1155659 Eh change -0.6282885E-04 Eh gradient norm : 0.0013407 Eh/α predicted -0.2532014E-04 ( -59.70%) displ. norm : 0.5416494 α lambda -0.6977395E-04 maximum displ.: 0.3231143 α in ANC's #2, #8, #6, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -147.3302536 -0.147330E+03 0.920E-02 0.09 0.0 T 2 -147.3295323 0.721264E-03 0.140E-01 0.07 1.0 T 3 -147.3294676 0.646884E-04 0.111E-01 0.11 1.0 T 4 -147.3293985 0.690705E-04 0.114E-01 0.07 1.0 T 5 -147.3302656 -0.867023E-03 0.199E-02 0.09 1.0 T 6 -147.3302869 -0.212871E-04 0.523E-03 0.08 2.0 T 7 -147.3302872 -0.372477E-06 0.239E-03 0.08 4.3 T 8 -147.3302869 0.362570E-06 0.257E-03 0.09 4.0 T 9 -147.3302873 -0.464051E-06 0.675E-04 0.08 15.2 T 10 -147.3302874 -0.218863E-07 0.356E-04 0.08 28.8 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.044 sec * total energy : -145.1156524 Eh change -0.8648446E-04 Eh gradient norm : 0.0016357 Eh/α predicted -0.3943810E-04 ( -54.40%) displ. norm : 0.5655920 α lambda -0.6894456E-04 maximum displ.: 0.3410280 α in ANC's #2, #6, #8, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -147.3298316 -0.147330E+03 0.964E-02 0.09 0.0 T 2 -147.3293160 0.515581E-03 0.132E-01 0.07 1.0 T 3 -147.3290003 0.315732E-03 0.117E-01 0.11 1.0 T 4 -147.3284814 0.518822E-03 0.134E-01 0.06 1.0 T 5 -147.3298276 -0.134616E-02 0.226E-02 0.09 1.0 T 6 -147.3298609 -0.333392E-04 0.528E-03 0.08 1.9 T 7 -147.3298616 -0.678513E-06 0.263E-03 0.08 3.9 T 8 -147.3298610 0.607366E-06 0.294E-03 0.08 3.5 T 9 -147.3298617 -0.699728E-06 0.808E-04 0.08 12.7 T 10 -147.3298617 -0.245128E-07 0.426E-04 0.08 24.1 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.044 sec * total energy : -145.1157361 Eh change -0.8366741E-04 Eh gradient norm : 0.0020584 Eh/α predicted -0.3937459E-04 ( -52.94%) displ. norm : 0.3881944 α lambda -0.6947063E-04 maximum displ.: 0.2380924 α in ANC's #2, #6, #8, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -147.3304660 -0.147330E+03 0.654E-02 0.09 0.0 T 2 -147.3304093 0.567566E-04 0.703E-02 0.08 1.0 T 3 -147.3302401 0.169176E-03 0.699E-02 0.10 1.0 T 4 -147.3291422 0.109790E-02 0.123E-01 0.06 1.0 T 5 -147.3304666 -0.132439E-02 0.138E-02 0.09 1.0 T 6 -147.3304758 -0.920883E-05 0.432E-03 0.08 2.4 T 7 -147.3304765 -0.723921E-06 0.164E-03 0.08 6.2 T 8 -147.3304764 0.140044E-06 0.166E-03 0.08 6.2 T 9 -147.3304766 -0.240932E-06 0.523E-04 0.08 19.6 T 10 -147.3304766 -0.324519E-08 0.275E-04 0.08 37.3 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.044 sec * total energy : -145.1157954 Eh change -0.5933225E-04 Eh gradient norm : 0.0018553 Eh/α predicted -0.3997123E-04 ( -32.63%) displ. norm : 0.6309435 α lambda -0.7148537E-04 maximum displ.: 0.3916995 α in ANC's #2, #6, #1, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -147.3301990 -0.147330E+03 0.104E-01 0.09 0.0 T 2 -147.3301702 0.287867E-04 0.934E-02 0.08 1.0 T 3 -147.3300268 0.143376E-03 0.917E-02 0.09 1.0 T 4 -147.3271002 0.292659E-02 0.187E-01 0.06 1.0 T 5 -147.3301964 -0.309616E-02 0.205E-02 0.09 1.0 T 6 -147.3302214 -0.250687E-04 0.703E-03 0.08 1.5 T 7 -147.3302237 -0.226473E-05 0.270E-03 0.08 3.8 T 8 -147.3302236 0.732008E-07 0.230E-03 0.08 4.5 T 9 -147.3302241 -0.427208E-06 0.842E-04 0.08 12.2 T 10 -147.3302241 -0.623459E-08 0.419E-04 0.08 24.5 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.044 sec * total energy : -145.1158756 Eh change -0.8016547E-04 Eh gradient norm : 0.0016321 Eh/α predicted -0.4206777E-04 ( -47.52%) displ. norm : 0.4021016 α lambda -0.4955230E-04 maximum displ.: 0.2567897 α in ANC's #2, #4, #6, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -147.3318444 -0.147332E+03 0.637E-02 0.09 0.0 T 2 -147.3318405 0.389787E-05 0.500E-02 0.08 1.0 T 3 -147.3318343 0.622155E-05 0.496E-02 0.09 1.0 T 4 -147.3316055 0.228787E-03 0.569E-02 0.08 1.0 T 5 -147.3318369 -0.231435E-03 0.139E-02 0.09 1.0 T 6 -147.3318537 -0.167821E-04 0.565E-03 0.08 1.8 T 7 -147.3318562 -0.251760E-05 0.132E-03 0.08 7.8 T 8 -147.3318562 -0.335350E-07 0.928E-04 0.08 11.1 T 9 -147.3318563 -0.424337E-07 0.554E-04 0.08 18.5 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.044 sec * total energy : -145.1159348 Eh change -0.5923132E-04 Eh gradient norm : 0.0016202 Eh/α predicted -0.2655837E-04 ( -55.16%) displ. norm : 0.5265566 α lambda -0.6655992E-04 maximum displ.: 0.3363317 α in ANC's #2, #4, #6, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -147.3292371 -0.147329E+03 0.810E-02 0.09 0.0 T 2 -147.3291555 0.815338E-04 0.666E-02 0.08 1.0 T 3 -147.3284814 0.674153E-03 0.115E-01 0.11 1.0 T 4 -147.3285234 -0.420304E-04 0.971E-02 0.07 1.0 T 5 -147.3292385 -0.715125E-03 0.179E-02 0.09 1.0 T 6 -147.3292582 -0.197155E-04 0.361E-03 0.09 2.8 T 7 -147.3292587 -0.452763E-06 0.228E-03 0.09 4.5 T 8 -147.3292589 -0.257369E-06 0.122E-03 0.09 8.4 T 9 -147.3292590 -0.176722E-07 0.617E-04 0.09 16.6 T 10 -147.3292590 -0.147415E-07 0.340E-04 0.09 30.2 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.044 sec * total energy : -145.1160049 Eh change -0.7011442E-04 Eh gradient norm : 0.0032097 Eh/α predicted -0.3738182E-04 ( -46.68%) displ. norm : 0.2909366 α lambda -0.6885874E-04 maximum displ.: 0.1872278 α in ANC's #2, #4, #13, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -147.3303399 -0.147330E+03 0.423E-02 0.09 0.0 T 2 -147.3303294 0.105382E-04 0.323E-02 0.08 1.0 T 3 -147.3302376 0.918092E-04 0.477E-02 0.10 1.0 T 4 -147.3300386 0.199008E-03 0.593E-02 0.08 1.0 T 5 -147.3303365 -0.297970E-03 0.117E-02 0.09 1.0 T 6 -147.3303478 -0.112563E-04 0.395E-03 0.09 2.6 T 7 -147.3303486 -0.764265E-06 0.145E-03 0.09 7.1 T 8 -147.3303487 -0.141342E-06 0.761E-04 0.09 13.5 T 9 -147.3303487 -0.489166E-09 0.397E-04 0.09 25.8 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.044 sec * total energy : -145.1160595 Eh change -0.5458140E-04 Eh gradient norm : 0.0021796 Eh/α predicted -0.3734635E-04 ( -31.58%) displ. norm : 0.3793782 α lambda -0.7425684E-04 maximum displ.: 0.2486816 α in ANC's #2, #4, #6, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -147.3306388 -0.147331E+03 0.541E-02 0.09 0.0 T 2 -147.3306131 0.256792E-04 0.412E-02 0.08 1.0 T 3 -147.3304042 0.208924E-03 0.670E-02 0.10 1.0 T 4 -147.3302788 0.125410E-03 0.650E-02 0.08 1.0 T 5 -147.3306263 -0.347578E-03 0.204E-02 0.09 1.0 T 6 -147.3306534 -0.270429E-04 0.431E-03 0.09 2.4 T 7 -147.3306539 -0.488194E-06 0.209E-03 0.09 4.9 T 8 -147.3306541 -0.212409E-06 0.934E-04 0.09 11.0 T 9 -147.3306541 -0.312900E-08 0.528E-04 0.09 19.4 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.044 sec * total energy : -145.1161184 Eh change -0.5891651E-04 Eh gradient norm : 0.0020374 Eh/α predicted -0.4247555E-04 ( -27.91%) displ. norm : 0.3321975 α lambda -0.5345560E-04 maximum displ.: 0.2234642 α in ANC's #2, #4, #6, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -147.3309850 -0.147331E+03 0.467E-02 0.09 0.0 T 2 -147.3308055 0.179450E-03 0.594E-02 0.08 1.0 T 3 -147.3307028 0.102745E-03 0.649E-02 0.10 1.0 T 4 -147.3308853 -0.182511E-03 0.369E-02 0.09 1.0 T 5 -147.3309963 -0.110999E-03 0.160E-02 0.09 1.0 T 6 -147.3310003 -0.399685E-05 0.287E-03 0.09 3.6 T 7 -147.3310005 -0.251701E-06 0.162E-03 0.09 6.4 T 8 -147.3310006 -0.241047E-07 0.808E-04 0.09 12.7 T 9 -147.3310006 -0.208627E-08 0.450E-04 0.09 22.8 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.044 sec * total energy : -145.1161638 Eh change -0.4535220E-04 Eh gradient norm : 0.0018146 Eh/α predicted -0.2967936E-04 ( -34.56%) displ. norm : 0.3404831 α lambda -0.4036468E-04 maximum displ.: 0.2374104 α in ANC's #2, #4, #6, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -147.3309465 -0.147331E+03 0.487E-02 0.09 0.0 T 2 -147.3307032 0.243291E-03 0.720E-02 0.08 1.0 T 3 -147.3307146 -0.113798E-04 0.594E-02 0.10 1.0 T 4 -147.3307846 -0.700024E-04 0.478E-02 0.08 1.0 T 5 -147.3309597 -0.175107E-03 0.108E-02 0.09 1.0 T 6 -147.3309615 -0.182585E-05 0.221E-03 0.09 4.6 T 7 -147.3309616 -0.122145E-06 0.143E-03 0.09 7.2 T 8 -147.3309616 -0.356249E-07 0.917E-04 0.09 11.2 T 9 -147.3309617 -0.359125E-08 0.427E-04 0.09 24.0 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.044 sec * total energy : -145.1162175 Eh change -0.5371538E-04 Eh gradient norm : 0.0015965 Eh/α predicted -0.2122482E-04 ( -60.49%) displ. norm : 0.2994238 α lambda -0.4281478E-04 maximum displ.: 0.2141902 α in ANC's #2, #4, #6, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -147.3312873 -0.147331E+03 0.445E-02 0.10 0.0 T 2 -147.3309555 0.331860E-03 0.820E-02 0.08 1.0 T 3 -147.3311275 -0.171998E-03 0.495E-02 0.10 1.0 T 4 -147.3311874 -0.599629E-04 0.406E-02 0.08 1.0 T 5 -147.3313029 -0.115423E-03 0.752E-03 0.09 1.4 T 6 -147.3313038 -0.892418E-06 0.233E-03 0.09 4.4 T 7 -147.3313038 -0.903010E-07 0.106E-03 0.09 9.7 T 8 -147.3313039 -0.245950E-07 0.870E-04 0.09 11.8 T 9 -147.3313039 -0.523787E-08 0.398E-04 0.09 25.8 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.044 sec * total energy : -145.1162732 Eh change -0.5574876E-04 Eh gradient norm : 0.0013996 Eh/α predicted -0.2226388E-04 ( -60.06%) displ. norm : 0.2971122 α lambda -0.4330890E-04 maximum displ.: 0.2145241 α in ANC's #2, #4, #6, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -147.3304170 -0.147330E+03 0.455E-02 0.10 0.0 T 2 -147.3300900 0.327045E-03 0.872E-02 0.08 1.0 T 3 -147.3302621 -0.172084E-03 0.485E-02 0.10 1.0 T 4 -147.3303174 -0.552906E-04 0.401E-02 0.09 1.0 T 5 -147.3304329 -0.115530E-03 0.797E-03 0.09 1.3 T 6 -147.3304336 -0.751156E-06 0.257E-03 0.09 4.0 T 7 -147.3304337 -0.151469E-07 0.106E-03 0.09 9.7 T 8 -147.3304337 -0.464899E-07 0.563E-04 0.09 18.2 T 9 -147.3304337 0.671318E-08 0.435E-04 0.09 23.6 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.044 sec * total energy : -145.1163299 Eh change -0.5667148E-04 Eh gradient norm : 0.0019746 Eh/α predicted -0.2250645E-04 ( -60.29%) displ. norm : 0.3755907 α lambda -0.5681188E-04 maximum displ.: 0.2692255 α in ANC's #2, #4, #6, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -147.3316745 -0.147332E+03 0.531E-02 0.10 0.0 T 2 -147.3312955 0.379020E-03 0.930E-02 0.08 1.0 T 3 -147.3314529 -0.157333E-03 0.588E-02 0.11 1.0 T 4 -147.3315683 -0.115408E-03 0.450E-02 0.09 1.0 T 5 -147.3316954 -0.127104E-03 0.969E-03 0.10 1.1 T 6 -147.3316974 -0.203249E-05 0.377E-03 0.10 2.7 T 7 -147.3316975 -0.107407E-06 0.143E-03 0.10 7.2 T 8 -147.3316976 -0.628763E-07 0.111E-03 0.10 9.3 T 9 -147.3316976 -0.703076E-08 0.511E-04 0.10 20.1 T 10 -147.3316976 -0.378395E-08 0.263E-04 0.10 39.0 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.044 sec * total energy : -145.1164089 Eh change -0.7896381E-04 Eh gradient norm : 0.0022356 Eh/α predicted -0.3018836E-04 ( -61.77%) displ. norm : 0.4250737 α lambda -0.9957836E-04 maximum displ.: 0.3048395 α in ANC's #2, #4, #6, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -147.3307594 -0.147331E+03 0.581E-02 0.10 0.0 T 2 -147.3305339 0.225448E-03 0.823E-02 0.09 1.0 T 3 -147.3305142 0.197414E-04 0.637E-02 0.11 1.0 T 4 -147.3305454 -0.311509E-04 0.579E-02 0.09 1.0 T 5 -147.3307780 -0.232679E-03 0.109E-02 0.10 1.0 T 6 -147.3307806 -0.252431E-05 0.410E-03 0.10 2.5 T 7 -147.3307808 -0.196164E-06 0.175E-03 0.10 5.9 T 8 -147.3307809 -0.142814E-06 0.114E-03 0.10 9.0 T 9 -147.3307809 -0.648822E-08 0.577E-04 0.10 17.8 T 10 -147.3307809 -0.470189E-08 0.339E-04 0.10 30.3 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.044 sec * total energy : -145.1165064 Eh change -0.9749122E-04 Eh gradient norm : 0.0024394 Eh/α predicted -0.5878962E-04 ( -39.70%) displ. norm : 0.5226433 α lambda -0.1366356E-03 maximum displ.: 0.3716018 α in ANC's #2, #4, #6, ... * RMSD in coord.: 0.7662974 α energy gain -0.1319591E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0064511916238418E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010165 0.010277 0.010382 0.010471 0.010577 0.010710 0.010756 0.010855 0.011134 0.011303 0.011402 Highest eigenvalues 2.163856 2.168634 2.256345 2.259283 2.259602 2.432771 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -147.3294369 -0.147329E+03 0.688E-02 0.11 0.0 T 2 -147.3292918 0.145132E-03 0.784E-02 0.09 1.0 T 3 -147.3291703 0.121479E-03 0.708E-02 0.12 1.0 T 4 -147.3289970 0.173291E-03 0.802E-02 0.09 1.0 T 5 -147.3294614 -0.464415E-03 0.152E-02 0.10 1.0 T 6 -147.3294663 -0.492228E-05 0.551E-03 0.10 1.9 T 7 -147.3294669 -0.542405E-06 0.246E-03 0.10 4.2 T 8 -147.3294671 -0.243781E-06 0.158E-03 0.10 6.5 T 9 -147.3294671 -0.223764E-07 0.697E-04 0.10 14.7 T 10 -147.3294671 -0.893539E-08 0.456E-04 0.10 22.5 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.044 sec * total energy : -145.1166495 Eh change -0.1431371E-03 Eh gradient norm : 0.0030371 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0626643 α lambda -0.7682989E-04 maximum displ.: 0.0282702 α in ANC's #2, #41, #15, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -147.3308461 -0.147331E+03 0.278E-02 0.10 0.0 T 2 -147.3308344 0.117675E-04 0.315E-02 0.10 1.0 T 3 -147.3308205 0.138742E-04 0.243E-02 0.10 1.0 T 4 -147.3308100 0.105341E-04 0.249E-02 0.11 1.0 T 5 -147.3308499 -0.399220E-04 0.851E-03 0.10 1.2 T 6 -147.3308520 -0.214588E-05 0.253E-03 0.10 4.1 T 7 -147.3308522 -0.158034E-06 0.745E-04 0.10 13.8 T 8 -147.3308522 0.491639E-09 0.933E-04 0.10 11.0 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.044 sec * total energy : -145.1166909 Eh change -0.4141140E-04 Eh gradient norm : 0.0028606 Eh/α predicted -0.3859424E-04 ( -6.80%) displ. norm : 0.1887241 α lambda -0.1854891E-03 maximum displ.: 0.0938022 α in ANC's #2, #15, #7, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -147.3342778 -0.147334E+03 0.422E-02 0.10 0.0 T 2 -147.3341260 0.151776E-03 0.705E-02 0.11 1.0 T 3 -147.3342074 -0.813797E-04 0.401E-02 0.09 1.0 T 4 -147.3342143 -0.685452E-05 0.359E-02 0.11 1.0 T 5 -147.3342821 -0.678183E-04 0.169E-02 0.10 1.0 T 6 -147.3342982 -0.161488E-04 0.409E-03 0.10 2.5 T 7 -147.3342984 -0.107717E-06 0.156E-03 0.10 6.6 T 8 -147.3342984 -0.418819E-07 0.103E-03 0.10 10.0 T 9 -147.3342984 -0.124250E-07 0.696E-04 0.10 14.7 T 10 -147.3342984 -0.211415E-07 0.397E-04 0.10 25.8 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.044 sec * total energy : -145.1167711 Eh change -0.8015171E-04 Eh gradient norm : 0.0044426 Eh/α predicted -0.9605020E-04 ( 19.84%) displ. norm : 0.0976035 α lambda -0.8291681E-04 maximum displ.: 0.0525353 α in ANC's #2, #7, #5, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -147.3329539 -0.147333E+03 0.173E-02 0.10 0.0 T 2 -147.3329382 0.157282E-04 0.240E-02 0.10 1.0 T 3 -147.3329463 -0.812104E-05 0.165E-02 0.10 1.0 T 4 -147.3329375 0.881916E-05 0.157E-02 0.11 1.0 T 5 -147.3329527 -0.151851E-04 0.984E-03 0.10 1.0 T 6 -147.3329587 -0.595736E-05 0.255E-03 0.10 4.0 T 7 -147.3329588 -0.155902E-06 0.971E-04 0.10 10.6 T 8 -147.3329588 -0.266815E-07 0.462E-04 0.10 22.2 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.044 sec * total energy : -145.1168386 Eh change -0.6752897E-04 Eh gradient norm : 0.0029455 Eh/α predicted -0.4186084E-04 ( -38.01%) displ. norm : 0.2466466 α lambda -0.1478240E-03 maximum displ.: 0.1354931 α in ANC's #2, #7, #5, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -147.3296639 -0.147330E+03 0.379E-02 0.10 0.0 T 2 -147.3294758 0.188081E-03 0.691E-02 0.11 1.0 T 3 -147.3296406 -0.164809E-03 0.329E-02 0.10 1.0 T 4 -147.3296396 0.102476E-05 0.301E-02 0.11 1.0 T 5 -147.3296706 -0.309783E-04 0.204E-02 0.10 1.0 T 6 -147.3296982 -0.276581E-04 0.553E-03 0.10 1.9 T 7 -147.3296988 -0.537916E-06 0.230E-03 0.10 4.5 T 8 -147.3296990 -0.218601E-06 0.100E-03 0.10 10.2 T 9 -147.3296990 -0.109409E-07 0.497E-04 0.10 20.6 T 10 -147.3296990 -0.265464E-08 0.315E-04 0.10 32.5 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.044 sec * total energy : -145.1169494 Eh change -0.1107681E-03 Eh gradient norm : 0.0025205 Eh/α predicted -0.7840928E-04 ( -29.21%) displ. norm : 0.3090865 α lambda -0.1306287E-03 maximum displ.: 0.1713540 α in ANC's #2, #7, #5, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -147.3277053 -0.147328E+03 0.435E-02 0.11 0.0 T 2 -147.3275419 0.163347E-03 0.680E-02 0.11 1.0 T 3 -147.3276572 -0.115315E-03 0.420E-02 0.10 1.0 T 4 -147.3276800 -0.227799E-04 0.336E-02 0.11 1.0 T 5 -147.3277039 -0.238574E-04 0.241E-02 0.10 1.0 T 6 -147.3277464 -0.425309E-04 0.599E-03 0.11 1.7 T 7 -147.3277468 -0.370869E-06 0.249E-03 0.11 4.1 T 8 -147.3277470 -0.251094E-06 0.124E-03 0.11 8.3 T 9 -147.3277470 -0.182512E-07 0.558E-04 0.11 18.4 T 10 -147.3277470 -0.378159E-08 0.349E-04 0.11 29.4 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.044 sec * total energy : -145.1170668 Eh change -0.1174833E-03 Eh gradient norm : 0.0041728 Eh/α predicted -0.7155594E-04 ( -39.09%) displ. norm : 0.5074795 α lambda -0.2454851E-03 maximum displ.: 0.2773260 α in ANC's #2, #7, #5, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -147.3255931 -0.147326E+03 0.698E-02 0.11 0.0 T 2 -147.3252720 0.321072E-03 0.958E-02 0.12 1.0 T 3 -147.3254489 -0.176881E-03 0.724E-02 0.10 1.0 T 4 -147.3255710 -0.122058E-03 0.506E-02 0.12 1.0 T 5 -147.3255792 -0.822922E-05 0.385E-02 0.10 1.0 T 6 -147.3256966 -0.117385E-03 0.903E-03 0.11 1.1 T 7 -147.3256970 -0.386070E-06 0.397E-03 0.11 2.6 T 8 -147.3256975 -0.565468E-06 0.215E-03 0.11 4.8 T 9 -147.3256976 -0.528721E-07 0.909E-04 0.11 11.3 T 10 -147.3256976 -0.836783E-08 0.547E-04 0.11 18.8 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.044 sec * total energy : -145.1173202 Eh change -0.2533698E-03 Eh gradient norm : 0.0060592 Eh/α predicted -0.1543560E-03 ( -39.08%) displ. norm : 0.5074612 α lambda -0.2909086E-03 maximum displ.: 0.2761367 α in ANC's #2, #7, #5, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -147.3230281 -0.147323E+03 0.710E-02 0.12 0.0 T 2 -147.3225250 0.503088E-03 0.110E-01 0.13 1.0 T 3 -147.3229653 -0.440293E-03 0.657E-02 0.10 1.0 T 4 -147.3230736 -0.108246E-03 0.461E-02 0.13 1.0 T 5 -147.3230380 0.356009E-04 0.376E-02 0.11 1.0 T 6 -147.3231531 -0.115130E-03 0.951E-03 0.12 1.1 T 7 -147.3231536 -0.487510E-06 0.374E-03 0.12 2.7 T 8 -147.3231540 -0.399994E-06 0.232E-03 0.12 4.4 T 9 -147.3231541 -0.786214E-07 0.100E-03 0.12 10.2 T 10 -147.3231541 -0.507117E-08 0.616E-04 0.12 16.7 T 11 -147.3231541 0.279101E-10 0.468E-04 0.12 21.9 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.044 sec * total energy : -145.1175913 Eh change -0.2710986E-03 Eh gradient norm : 0.0082584 Eh/α predicted -0.1829144E-03 ( -32.53%) displ. norm : 0.6615264 α lambda -0.5494621E-03 maximum displ.: 0.3569683 α in ANC's #2, #7, #5, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -147.3228246 -0.147323E+03 0.902E-02 0.12 0.0 T 2 -147.3220919 0.732772E-03 0.125E-01 0.15 1.0 T 3 -147.3227051 -0.613251E-03 0.892E-02 0.11 1.0 T 4 -147.3229476 -0.242461E-03 0.511E-02 0.13 1.0 T 5 -147.3228982 0.493253E-04 0.397E-02 0.11 1.0 T 6 -147.3230244 -0.126128E-03 0.130E-02 0.13 1.0 T 7 -147.3230275 -0.314295E-05 0.424E-03 0.12 2.4 T 8 -147.3230278 -0.255502E-06 0.305E-03 0.12 3.4 T 9 -147.3230279 -0.126480E-06 0.134E-03 0.12 7.6 T 10 -147.3230279 -0.117691E-07 0.734E-04 0.12 14.0 T 11 -147.3230279 -0.584038E-08 0.448E-04 0.12 22.9 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.044 sec * total energy : -145.1181099 Eh change -0.5185846E-03 Eh gradient norm : 0.0080275 Eh/α predicted -0.3949630E-03 ( -23.84%) displ. norm : 0.7328186 α lambda -0.8683514E-03 maximum displ.: 0.3923813 α in ANC's #2, #7, #5, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -147.3272517 -0.147327E+03 0.104E-01 0.13 0.0 T 2 -147.3265032 0.748444E-03 0.132E-01 0.16 1.0 T 3 -147.3271388 -0.635551E-03 0.994E-02 0.12 1.0 T 4 -147.3273544 -0.215576E-03 0.553E-02 0.14 1.0 T 5 -147.3274359 -0.815089E-04 0.278E-02 0.13 1.0 T 6 -147.3274765 -0.406002E-04 0.117E-02 0.14 1.0 T 7 -147.3274804 -0.394870E-05 0.452E-03 0.14 2.3 T 8 -147.3274806 -0.211944E-06 0.306E-03 0.14 3.3 T 9 -147.3274807 -0.104183E-06 0.191E-03 0.14 5.4 T 10 -147.3274808 -0.190807E-07 0.808E-04 0.14 12.7 T 11 -147.3274808 -0.785946E-08 0.485E-04 0.14 21.2 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.044 sec * total energy : -145.1188670 Eh change -0.7571131E-03 Eh gradient norm : 0.0056321 Eh/α predicted -0.6673490E-03 ( -11.86%) displ. norm : 0.7222669 α lambda -0.7813505E-03 maximum displ.: 0.3866794 α in ANC's #2, #7, #5, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -147.3309804 -0.147331E+03 0.106E-01 0.14 0.0 T 2 -147.3300922 0.888178E-03 0.151E-01 0.18 1.0 T 3 -147.3311020 -0.100974E-02 0.799E-02 0.14 1.0 T 4 -147.3310917 0.102448E-04 0.603E-02 0.14 1.0 T 5 -147.3312151 -0.123347E-03 0.273E-02 0.15 1.0 T 6 -147.3312294 -0.143441E-04 0.766E-03 0.15 1.3 T 7 -147.3312301 -0.639762E-06 0.552E-03 0.15 1.9 T 8 -147.3312302 -0.152609E-06 0.222E-03 0.15 4.6 T 9 -147.3312303 -0.344737E-07 0.167E-03 0.15 6.2 T 10 -147.3312303 -0.202610E-07 0.762E-04 0.15 13.5 T 11 -147.3312303 -0.170715E-07 0.385E-04 0.15 26.7 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.044 sec * total energy : -145.1194749 Eh change -0.6079306E-03 Eh gradient norm : 0.0058528 Eh/α predicted -0.5944904E-03 ( -2.21%) displ. norm : 0.5956849 α lambda -0.4648654E-03 maximum displ.: 0.3294876 α in ANC's #2, #7, #5, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -147.3293540 -0.147329E+03 0.896E-02 0.15 0.0 T 2 -147.3284418 0.912140E-03 0.158E-01 0.20 1.0 T 3 -147.3295540 -0.111214E-02 0.512E-02 0.16 1.0 T 4 -147.3294341 0.119852E-03 0.599E-02 0.15 1.0 T 5 -147.3295505 -0.116362E-03 0.237E-02 0.16 1.0 T 6 -147.3295752 -0.247289E-04 0.793E-03 0.16 1.3 T 7 -147.3295758 -0.569193E-06 0.367E-03 0.16 2.8 T 8 -147.3295758 -0.410341E-08 0.190E-03 0.16 5.4 T 9 -147.3295758 -0.311984E-07 0.125E-03 0.16 8.2 T 10 -147.3295758 -0.803178E-08 0.721E-04 0.16 14.2 T 11 -147.3295758 -0.203070E-07 0.347E-04 0.16 29.6 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.044 sec * total energy : -145.1197712 Eh change -0.2962834E-03 Eh gradient norm : 0.0062275 Eh/α predicted -0.3149180E-03 ( 6.29%) displ. norm : 0.3908879 α lambda -0.4961941E-03 maximum displ.: 0.1301132 α in ANC's #31, #2, #14, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -147.3395147 -0.147340E+03 0.980E-02 0.15 0.0 T 2 -147.3394533 0.613976E-04 0.132E-01 0.17 1.0 T 3 -147.3395678 -0.114517E-03 0.456E-02 0.15 1.0 T 4 -147.3395341 0.337133E-04 0.392E-02 0.16 1.0 T 5 -147.3395617 -0.276440E-04 0.216E-02 0.15 1.0 T 6 -147.3395766 -0.148398E-04 0.107E-02 0.16 1.0 T 7 -147.3395784 -0.180600E-05 0.214E-03 0.16 4.8 T 8 -147.3395784 -0.112493E-07 0.161E-03 0.16 6.4 T 9 -147.3395785 -0.810915E-07 0.876E-04 0.16 11.7 T 10 -147.3395785 -0.313488E-07 0.274E-04 0.16 37.4 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.044 sec * total energy : -145.1198918 Eh change -0.1205897E-03 Eh gradient norm : 0.0095470 Eh/α predicted -0.2860058E-03 ( 137.17%) displ. norm : 0.2577257 α lambda -0.3826796E-03 maximum displ.: 0.1451790 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -147.3315054 -0.147332E+03 0.446E-02 0.16 0.0 T 2 -147.3314575 0.479501E-04 0.514E-02 0.16 1.0 T 3 -147.3315134 -0.559643E-04 0.371E-02 0.16 1.0 T 4 -147.3315201 -0.670992E-05 0.275E-02 0.16 1.0 T 5 -147.3315240 -0.384611E-05 0.136E-02 0.16 1.0 T 6 -147.3315319 -0.792034E-05 0.348E-03 0.16 3.0 T 7 -147.3315325 -0.630386E-06 0.177E-03 0.16 5.8 T 8 -147.3315326 -0.576195E-07 0.106E-03 0.16 9.7 T 9 -147.3315326 -0.699063E-08 0.578E-04 0.16 17.7 T 10 -147.3315326 -0.794017E-08 0.278E-04 0.16 36.9 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.044 sec * total energy : -145.1201535 Eh change -0.2617239E-03 Eh gradient norm : 0.0055725 Eh/α predicted -0.2040498E-03 ( -22.04%) displ. norm : 0.2450726 α lambda -0.3264970E-03 maximum displ.: 0.0877695 α in ANC's #2, #1, #14, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -147.3268551 -0.147327E+03 0.483E-02 0.17 0.0 T 2 -147.3266490 0.206120E-03 0.654E-02 0.14 1.0 T 3 -147.3268590 -0.210027E-03 0.375E-02 0.17 1.0 T 4 -147.3268610 -0.199655E-05 0.367E-02 0.16 1.0 T 5 -147.3268924 -0.313573E-04 0.164E-02 0.16 1.0 T 6 -147.3268998 -0.742191E-05 0.393E-03 0.16 2.6 T 7 -147.3269001 -0.263248E-06 0.226E-03 0.16 4.5 T 8 -147.3269001 -0.101224E-07 0.858E-04 0.16 12.0 T 9 -147.3269001 -0.961745E-08 0.517E-04 0.16 19.9 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.044 sec * total energy : -145.1203125 Eh change -0.1589877E-03 Eh gradient norm : 0.0092400 Eh/α predicted -0.1730572E-03 ( 8.85%) displ. norm : 0.2891100 α lambda -0.2981774E-03 maximum displ.: 0.1486823 α in ANC's #2, #1, #9, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -147.3240428 -0.147324E+03 0.474E-02 0.16 0.0 T 2 -147.3240250 0.178115E-04 0.425E-02 0.15 1.0 T 3 -147.3240401 -0.151135E-04 0.324E-02 0.16 1.0 T 4 -147.3240394 0.660801E-06 0.247E-02 0.15 1.0 T 5 -147.3240544 -0.149454E-04 0.126E-02 0.16 1.0 T 6 -147.3240590 -0.466353E-05 0.397E-03 0.16 2.6 T 7 -147.3240593 -0.288377E-06 0.174E-03 0.16 5.9 T 8 -147.3240594 -0.500202E-07 0.990E-04 0.16 10.4 T 9 -147.3240594 -0.394783E-08 0.409E-04 0.16 25.1 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.044 sec * total energy : -145.1205122 Eh change -0.1996328E-03 Eh gradient norm : 0.0061758 Eh/α predicted -0.1615541E-03 ( -19.07%) displ. norm : 0.3595202 α lambda -0.2692426E-03 maximum displ.: 0.1726047 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -147.3259697 -0.147326E+03 0.581E-02 0.16 0.0 T 2 -147.3258838 0.858178E-04 0.716E-02 0.14 1.0 T 3 -147.3259569 -0.730258E-04 0.385E-02 0.16 1.0 T 4 -147.3259447 0.121709E-04 0.466E-02 0.15 1.0 T 5 -147.3259917 -0.469960E-04 0.132E-02 0.15 1.0 T 6 -147.3259937 -0.197724E-05 0.347E-03 0.16 3.0 T 7 -147.3259942 -0.473893E-06 0.180E-03 0.16 5.7 T 8 -147.3259942 -0.216009E-07 0.956E-04 0.16 10.7 T 9 -147.3259942 -0.144794E-08 0.462E-04 0.16 22.2 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.044 sec * total energy : -145.1207293 Eh change -0.2171138E-03 Eh gradient norm : 0.0061119 Eh/α predicted -0.1520241E-03 ( -29.98%) displ. norm : 0.5269301 α lambda -0.3560539E-03 maximum displ.: 0.2727470 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -147.3298427 -0.147330E+03 0.762E-02 0.16 0.0 T 2 -147.3297432 0.995220E-04 0.843E-02 0.14 1.0 T 3 -147.3298021 -0.589350E-04 0.574E-02 0.16 1.0 T 4 -147.3298209 -0.187561E-04 0.574E-02 0.15 1.0 T 5 -147.3298708 -0.498605E-04 0.115E-02 0.15 1.0 T 6 -147.3298723 -0.156021E-05 0.435E-03 0.16 2.4 T 7 -147.3298729 -0.620843E-06 0.154E-03 0.15 6.7 T 8 -147.3298729 0.620261E-08 0.156E-03 0.15 6.6 T 9 -147.3298730 -0.300311E-07 0.549E-04 0.15 18.7 T 10 -147.3298730 -0.350056E-08 0.245E-04 0.15 41.9 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.044 sec * total energy : -145.1209927 Eh change -0.2634684E-03 Eh gradient norm : 0.0047792 Eh/α predicted -0.2274628E-03 ( -13.67%) displ. norm : 0.5397034 α lambda -0.2591048E-03 maximum displ.: 0.2844083 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -147.3315952 -0.147332E+03 0.780E-02 0.16 0.0 T 2 -147.3315261 0.690588E-04 0.817E-02 0.14 1.0 T 3 -147.3315669 -0.407147E-04 0.530E-02 0.16 1.0 T 4 -147.3315207 0.462002E-04 0.631E-02 0.15 1.0 T 5 -147.3316220 -0.101304E-03 0.130E-02 0.15 1.0 T 6 -147.3316231 -0.118467E-05 0.458E-03 0.16 2.2 T 7 -147.3316241 -0.906733E-06 0.173E-03 0.16 5.9 T 8 -147.3316241 -0.158107E-07 0.163E-03 0.16 6.3 T 9 -147.3316241 -0.155792E-07 0.553E-04 0.16 18.5 T 10 -147.3316241 -0.575972E-08 0.245E-04 0.16 41.9 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.044 sec * total energy : -145.1211953 Eh change -0.2025806E-03 Eh gradient norm : 0.0050101 Eh/α predicted -0.1672912E-03 ( -17.42%) displ. norm : 0.5028730 α lambda -0.2140780E-03 maximum displ.: 0.2857150 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -147.3329722 -0.147333E+03 0.644E-02 0.16 0.0 T 2 -147.3329555 0.166726E-04 0.550E-02 0.15 1.0 T 3 -147.3329606 -0.506185E-05 0.439E-02 0.16 1.0 T 4 -147.3329378 0.228174E-04 0.386E-02 0.15 1.0 T 5 -147.3329846 -0.468117E-04 0.115E-02 0.16 1.0 T 6 -147.3329859 -0.134553E-05 0.238E-03 0.16 4.3 T 7 -147.3329860 -0.129323E-06 0.102E-03 0.16 10.0 T 8 -147.3329860 -0.944539E-09 0.120E-03 0.16 8.6 T 9 -147.3329861 -0.105730E-07 0.383E-04 0.16 26.8 T 10 -147.3329861 -0.562579E-09 0.236E-04 0.16 43.4 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.044 sec * total energy : -145.1213676 Eh change -0.1723068E-03 Eh gradient norm : 0.0040549 Eh/α predicted -0.1341082E-03 ( -22.17%) displ. norm : 0.4977285 α lambda -0.1768831E-03 maximum displ.: 0.2866628 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -147.3310816 -0.147331E+03 0.631E-02 0.16 0.0 T 2 -147.3310657 0.159015E-04 0.564E-02 0.15 1.0 T 3 -147.3310847 -0.189813E-04 0.410E-02 0.16 1.0 T 4 -147.3310872 -0.255553E-05 0.240E-02 0.16 1.0 T 5 -147.3310946 -0.738598E-05 0.830E-03 0.16 1.2 T 6 -147.3310967 -0.204963E-05 0.287E-03 0.16 3.6 T 7 -147.3310968 -0.130913E-06 0.116E-03 0.16 8.9 T 8 -147.3310968 -0.898959E-08 0.118E-03 0.16 8.7 T 9 -147.3310968 -0.802441E-08 0.408E-04 0.16 25.1 T 10 -147.3310968 -0.248241E-08 0.203E-04 0.16 50.6 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.044 sec * total energy : -145.1215052 Eh change -0.1375707E-03 Eh gradient norm : 0.0029545 Eh/α predicted -0.1103561E-03 ( -19.78%) displ. norm : 0.4649077 α lambda -0.1687912E-03 maximum displ.: 0.2648050 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -147.3349875 -0.147335E+03 0.553E-02 0.16 0.0 T 2 -147.3349827 0.475128E-05 0.509E-02 0.16 1.0 T 3 -147.3349946 -0.119173E-04 0.350E-02 0.16 1.0 T 4 -147.3349956 -0.985888E-06 0.213E-02 0.16 1.0 T 5 -147.3349989 -0.332926E-05 0.413E-03 0.16 2.5 T 6 -147.3349991 -0.198010E-06 0.237E-03 0.16 4.3 T 7 -147.3349992 -0.515293E-07 0.152E-03 0.16 6.8 T 8 -147.3349993 -0.630737E-07 0.111E-03 0.16 9.2 T 9 -147.3349993 -0.223806E-07 0.413E-04 0.16 24.8 T 10 -147.3349993 0.635907E-09 0.189E-04 0.16 54.3 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.044 sec * total energy : -145.1216066 Eh change -0.1013998E-03 Eh gradient norm : 0.0050323 Eh/α predicted -0.1026415E-03 ( 1.22%) displ. norm : 0.4333577 α lambda -0.1180681E-03 maximum displ.: 0.2466981 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 89 .............................. ........................................................................ 1 -147.3307573 -0.147331E+03 0.557E-02 0.16 0.0 T 2 -147.3307255 0.317576E-04 0.604E-02 0.15 1.0 T 3 -147.3307604 -0.349400E-04 0.344E-02 0.16 1.0 T 4 -147.3307300 0.304334E-04 0.338E-02 0.15 1.0 T 5 -147.3307725 -0.425065E-04 0.153E-02 0.16 1.0 T 6 -147.3307747 -0.222339E-05 0.231E-03 0.16 4.4 T 7 -147.3307749 -0.161770E-06 0.165E-03 0.16 6.2 T 8 -147.3307749 -0.371379E-07 0.907E-04 0.16 11.3 T 9 -147.3307750 -0.705299E-08 0.401E-04 0.16 25.6 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.044 sec * total energy : -145.1216878 Eh change -0.8118925E-04 Eh gradient norm : 0.0028644 Eh/α predicted -0.7012407E-04 ( -13.63%) displ. norm : 0.3394479 α lambda -0.7365335E-04 maximum displ.: 0.1874595 α in ANC's #2, #4, #1, ... ........................................................................ .............................. CYCLE 90 .............................. ........................................................................ 1 -147.3306787 -0.147331E+03 0.437E-02 0.16 0.0 T 2 -147.3305994 0.793366E-04 0.647E-02 0.14 1.0 T 3 -147.3306850 -0.856270E-04 0.263E-02 0.16 1.0 T 4 -147.3306764 0.865622E-05 0.326E-02 0.15 1.0 T 5 -147.3306969 -0.205561E-04 0.904E-03 0.15 1.1 T 6 -147.3306983 -0.140423E-05 0.266E-03 0.16 3.9 T 7 -147.3306986 -0.228016E-06 0.159E-03 0.16 6.5 T 8 -147.3306986 -0.339746E-07 0.599E-04 0.16 17.1 T 9 -147.3306986 -0.395443E-08 0.309E-04 0.16 33.2 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.044 sec * total energy : -145.1217405 Eh change -0.5270055E-04 Eh gradient norm : 0.0028752 Eh/α predicted -0.4107388E-04 ( -22.06%) displ. norm : 0.2744189 α lambda -0.5936352E-04 maximum displ.: 0.1459904 α in ANC's #2, #4, #1, ... ........................................................................ .............................. CYCLE 91 .............................. ........................................................................ 1 -147.3321569 -0.147332E+03 0.361E-02 0.16 0.0 T 2 -147.3320899 0.670096E-04 0.555E-02 0.14 1.0 T 3 -147.3321612 -0.713180E-04 0.222E-02 0.16 1.0 T 4 -147.3321602 0.993722E-06 0.264E-02 0.15 1.0 T 5 -147.3321702 -0.991206E-05 0.625E-03 0.15 1.6 T 6 -147.3321711 -0.922703E-06 0.258E-03 0.15 4.0 T 7 -147.3321713 -0.207167E-06 0.123E-03 0.15 8.4 T 8 -147.3321713 -0.164657E-07 0.476E-04 0.15 21.6 T 9 -147.3321713 -0.856716E-09 0.262E-04 0.15 39.1 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.044 sec * total energy : -145.1217828 Eh change -0.4236680E-04 Eh gradient norm : 0.0021506 Eh/α predicted -0.3191905E-04 ( -24.66%) displ. norm : 0.2155194 α lambda -0.4221471E-04 maximum displ.: 0.1062750 α in ANC's #2, #4, #1, ... ........................................................................ .............................. CYCLE 92 .............................. ........................................................................ 1 -147.3332871 -0.147333E+03 0.324E-02 0.16 0.0 T 2 -147.3332090 0.781095E-04 0.508E-02 0.14 1.0 T 3 -147.3332919 -0.829492E-04 0.212E-02 0.16 1.0 T 4 -147.3332959 -0.400998E-05 0.229E-02 0.15 1.0 T 5 -147.3333003 -0.440291E-05 0.551E-03 0.15 1.9 T 6 -147.3333009 -0.546865E-06 0.261E-03 0.15 3.9 T 7 -147.3333010 -0.114914E-06 0.923E-04 0.15 11.1 T 8 -147.3333010 -0.956541E-08 0.408E-04 0.15 25.1 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.044 sec * total energy : -145.1218135 Eh change -0.3063412E-04 Eh gradient norm : 0.0020220 Eh/α predicted -0.2208986E-04 ( -27.89%) displ. norm : 0.1989590 α lambda -0.3616915E-04 maximum displ.: 0.0930655 α in ANC's #4, #2, #1, ... * RMSD in coord.: 0.8670461 α energy gain -0.5307126E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0031280761329671E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010176 0.010220 0.010341 0.010402 0.010651 0.010719 0.010794 0.011103 0.011143 0.011363 0.011480 Highest eigenvalues 2.164606 2.169405 2.253757 2.258440 2.260110 2.427122 ........................................................................ .............................. CYCLE 93 .............................. ........................................................................ 1 -147.3335203 -0.147334E+03 0.337E-02 0.16 0.0 T 2 -147.3334578 0.624374E-04 0.467E-02 0.14 1.0 T 3 -147.3335192 -0.613255E-04 0.237E-02 0.16 1.0 T 4 -147.3335262 -0.703842E-05 0.249E-02 0.15 1.0 T 5 -147.3335319 -0.566303E-05 0.571E-03 0.15 1.8 T 6 -147.3335324 -0.522025E-06 0.273E-03 0.15 3.8 T 7 -147.3335325 -0.109690E-06 0.933E-04 0.15 11.0 T 8 -147.3335325 -0.971622E-08 0.444E-04 0.15 23.1 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.044 sec * total energy : -145.1218403 Eh change -0.2679889E-04 Eh gradient norm : 0.0018304 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0454331 α lambda -0.1907055E-04 maximum displ.: 0.0168639 α in ANC's #7, #34, #20, ... ........................................................................ .............................. CYCLE 94 .............................. ........................................................................ 1 -147.3324735 -0.147332E+03 0.134E-02 0.15 0.0 T 2 -147.3324733 0.143538E-06 0.107E-02 0.15 1.0 T 3 -147.3324732 0.904516E-07 0.106E-02 0.16 1.0 T 4 -147.3324734 -0.129838E-06 0.642E-03 0.15 1.6 T 5 -147.3324738 -0.473462E-06 0.202E-03 0.15 5.1 T 6 -147.3324740 -0.158002E-06 0.871E-04 0.15 11.8 T 7 -147.3324740 -0.204033E-07 0.280E-04 0.15 36.6 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.044 sec * total energy : -145.1218608 Eh change -0.2047647E-04 Eh gradient norm : 0.0007600 Eh/α predicted -0.9618844E-05 ( -53.02%) displ. norm : 0.0953314 α lambda -0.2142986E-04 maximum displ.: 0.0424646 α in ANC's #7, #20, #4, ... ........................................................................ .............................. CYCLE 95 .............................. ........................................................................ 1 -147.3319844 -0.147332E+03 0.252E-02 0.15 0.0 T 2 -147.3319846 -0.216510E-06 0.164E-02 0.16 1.0 T 3 -147.3319817 0.285625E-05 0.197E-02 0.15 1.0 T 4 -147.3319847 -0.302435E-05 0.815E-03 0.15 1.3 T 5 -147.3319857 -0.100198E-05 0.270E-03 0.16 3.8 T 6 -147.3319858 -0.943493E-07 0.618E-04 0.15 16.6 T 7 -147.3319858 -0.355701E-08 0.614E-04 0.16 16.7 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.044 sec * total energy : -145.1218829 Eh change -0.2216755E-04 Eh gradient norm : 0.0013103 Eh/α predicted -0.1075945E-04 ( -51.46%) displ. norm : 0.1507715 α lambda -0.2483686E-04 maximum displ.: 0.0664642 α in ANC's #7, #4, #8, ... ........................................................................ .............................. CYCLE 96 .............................. ........................................................................ 1 -147.3317858 -0.147332E+03 0.442E-02 0.16 0.0 T 2 -147.3317779 0.792065E-05 0.396E-02 0.15 1.0 T 3 -147.3317786 -0.742300E-06 0.328E-02 0.16 1.0 T 4 -147.3317718 0.676254E-05 0.289E-02 0.15 1.0 T 5 -147.3317911 -0.192292E-04 0.489E-03 0.16 2.1 T 6 -147.3317919 -0.794645E-06 0.196E-03 0.16 5.2 T 7 -147.3317919 -0.289254E-07 0.128E-03 0.16 8.0 T 8 -147.3317919 0.940020E-09 0.470E-04 0.16 21.8 T 9 -147.3317919 -0.103653E-07 0.259E-04 0.16 39.6 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.044 sec * total energy : -145.1218840 Eh change -0.1088267E-05 Eh gradient norm : 0.0030043 Eh/α predicted -0.1254579E-04 (1052.82%) displ. norm : 0.0869500 α lambda -0.4282885E-04 maximum displ.: 0.0411419 α in ANC's #7, #4, #12, ... ........................................................................ .............................. CYCLE 97 .............................. ........................................................................ 1 -147.3320224 -0.147332E+03 0.294E-02 0.16 0.0 T 2 -147.3320210 0.134779E-05 0.318E-02 0.16 1.0 T 3 -147.3320239 -0.283696E-05 0.164E-02 0.16 1.0 T 4 -147.3320207 0.316326E-05 0.133E-02 0.16 1.0 T 5 -147.3320246 -0.392366E-05 0.285E-03 0.16 3.6 T 6 -147.3320249 -0.241969E-06 0.114E-03 0.16 9.0 T 7 -147.3320249 -0.186659E-07 0.980E-04 0.16 10.5 T 8 -147.3320249 0.112769E-08 0.353E-04 0.16 29.1 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.044 sec * total energy : -145.1219106 Eh change -0.2660995E-04 Eh gradient norm : 0.0019037 Eh/α predicted -0.2157835E-04 ( -18.91%) displ. norm : 0.0630257 α lambda -0.1911064E-04 maximum displ.: 0.0270771 α in ANC's #7, #4, #24, ... ........................................................................ .............................. CYCLE 98 .............................. ........................................................................ 1 -147.3326323 -0.147333E+03 0.207E-02 0.16 0.0 T 2 -147.3326267 0.563738E-05 0.245E-02 0.15 1.0 T 3 -147.3326336 -0.688790E-05 0.113E-02 0.16 1.0 T 4 -147.3326295 0.408476E-05 0.123E-02 0.15 1.0 T 5 -147.3326347 -0.517125E-05 0.585E-03 0.16 1.8 T 6 -147.3326352 -0.499864E-06 0.118E-03 0.16 8.7 T 7 -147.3326352 -0.135684E-07 0.785E-04 0.16 13.1 T 8 -147.3326352 -0.638781E-08 0.284E-04 0.16 36.2 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.044 sec * total energy : -145.1219252 Eh change -0.1461787E-04 Eh gradient norm : 0.0012636 Eh/α predicted -0.9574369E-05 ( -34.50%) displ. norm : 0.0669918 α lambda -0.1025506E-04 maximum displ.: 0.0323576 α in ANC's #4, #7, #24, ... ........................................................................ .............................. CYCLE 99 .............................. ........................................................................ 1 -147.3328453 -0.147333E+03 0.183E-02 0.16 0.0 T 2 -147.3328426 0.272626E-05 0.177E-02 0.15 1.0 T 3 -147.3328440 -0.144017E-05 0.138E-02 0.16 1.0 T 4 -147.3328445 -0.507213E-06 0.872E-03 0.16 1.2 T 5 -147.3328461 -0.164249E-05 0.280E-03 0.16 3.7 T 6 -147.3328463 -0.184196E-06 0.866E-04 0.16 11.8 T 7 -147.3328464 -0.338483E-07 0.400E-04 0.16 25.6 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.044 sec * total energy : -145.1219370 Eh change -0.1172900E-04 Eh gradient norm : 0.0008573 Eh/α predicted -0.5139509E-05 ( -56.18%) displ. norm : 0.1415919 α lambda -0.1509566E-04 maximum displ.: 0.0676507 α in ANC's #4, #7, #8, ... ........................................................................ .............................. CYCLE 100 .............................. ........................................................................ 1 -147.3325812 -0.147333E+03 0.396E-02 0.16 0.0 T 2 -147.3325679 0.132665E-04 0.387E-02 0.15 1.0 T 3 -147.3325760 -0.802504E-05 0.291E-02 0.16 1.0 T 4 -147.3325754 0.520205E-06 0.170E-02 0.15 1.0 T 5 -147.3325853 -0.985797E-05 0.811E-03 0.16 1.3 T 6 -147.3325864 -0.112150E-05 0.195E-03 0.16 5.3 T 7 -147.3325865 -0.413139E-07 0.851E-04 0.16 12.1 T 8 -147.3325865 -0.559751E-08 0.322E-04 0.16 31.8 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.044 sec * total energy : -145.1219509 Eh change -0.1396095E-04 Eh gradient norm : 0.0009741 Eh/α predicted -0.7616421E-05 ( -45.44%) displ. norm : 0.1195271 α lambda -0.7556069E-05 maximum displ.: 0.0590219 α in ANC's #4, #7, #3, ... ........................................................................ .............................. CYCLE 101 .............................. ........................................................................ 1 -147.3323711 -0.147332E+03 0.318E-02 0.16 0.0 T 2 -147.3323627 0.840436E-05 0.260E-02 0.15 1.0 T 3 -147.3323509 0.117706E-04 0.301E-02 0.16 1.0 T 4 -147.3323679 -0.170482E-04 0.170E-02 0.16 1.0 T 5 -147.3323731 -0.511574E-05 0.486E-03 0.16 2.1 T 6 -147.3323740 -0.961927E-06 0.132E-03 0.16 7.7 T 7 -147.3323741 -0.406692E-07 0.513E-04 0.16 20.0 T 8 -147.3323741 -0.742375E-10 0.262E-04 0.16 39.1 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.044 sec * total energy : -145.1219596 Eh change -0.8620874E-05 Eh gradient norm : 0.0009359 Eh/α predicted -0.3802911E-05 ( -55.89%) displ. norm : 0.1503545 α lambda -0.9944984E-05 maximum displ.: 0.0775597 α in ANC's #4, #7, #3, ... ........................................................................ .............................. CYCLE 102 .............................. ........................................................................ 1 -147.3325051 -0.147333E+03 0.389E-02 0.16 0.0 T 2 -147.3324984 0.665102E-05 0.297E-02 0.15 1.0 T 3 -147.3324786 0.198326E-04 0.374E-02 0.17 1.0 T 4 -147.3325012 -0.225490E-04 0.137E-02 0.16 1.0 T 5 -147.3325074 -0.619569E-05 0.684E-03 0.16 1.5 T 6 -147.3325081 -0.706939E-06 0.121E-03 0.16 8.5 T 7 -147.3325081 -0.154341E-07 0.748E-04 0.16 13.7 T 8 -147.3325081 -0.247579E-08 0.321E-04 0.16 32.0 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.044 sec * total energy : -145.1219707 Eh change -0.1112413E-04 Eh gradient norm : 0.0006824 Eh/α predicted -0.5024922E-05 ( -54.83%) displ. norm : 0.1517859 α lambda -0.1024582E-04 maximum displ.: 0.0821960 α in ANC's #4, #3, #7, ... ........................................................................ .............................. CYCLE 103 .............................. ........................................................................ 1 -147.3327372 -0.147333E+03 0.359E-02 0.16 0.0 T 2 -147.3327311 0.607121E-05 0.283E-02 0.15 1.0 T 3 -147.3327164 0.147638E-04 0.330E-02 0.16 1.0 T 4 -147.3327318 -0.153666E-04 0.176E-02 0.16 1.0 T 5 -147.3327394 -0.768789E-05 0.503E-03 0.16 2.0 T 6 -147.3327397 -0.250466E-06 0.128E-03 0.16 8.0 T 7 -147.3327397 -0.219682E-07 0.665E-04 0.16 15.4 T 8 -147.3327397 -0.469782E-09 0.294E-04 0.16 34.8 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.044 sec * total energy : -145.1219812 Eh change -0.1050897E-04 Eh gradient norm : 0.0006871 Eh/α predicted -0.5177645E-05 ( -50.73%) displ. norm : 0.1220427 α lambda -0.7374521E-05 maximum displ.: 0.0662673 α in ANC's #4, #3, #7, ... ........................................................................ .............................. CYCLE 104 .............................. ........................................................................ 1 -147.3325787 -0.147333E+03 0.275E-02 0.16 0.0 T 2 -147.3325738 0.491987E-05 0.237E-02 0.15 1.0 T 3 -147.3325688 0.498111E-05 0.240E-02 0.16 1.0 T 4 -147.3325740 -0.525734E-05 0.140E-02 0.16 1.0 T 5 -147.3325802 -0.617675E-05 0.305E-03 0.16 3.4 T 6 -147.3325804 -0.184681E-06 0.102E-03 0.16 10.1 T 7 -147.3325804 -0.389819E-07 0.593E-04 0.16 17.3 T 8 -147.3325804 -0.688431E-09 0.264E-04 0.16 38.9 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.044 sec * total energy : -145.1219893 Eh change -0.8142588E-05 Eh gradient norm : 0.0006083 Eh/α predicted -0.3715227E-05 ( -54.37%) displ. norm : 0.1121938 α lambda -0.7326496E-05 maximum displ.: 0.0582651 α in ANC's #3, #4, #13, ... ........................................................................ .............................. CYCLE 105 .............................. ........................................................................ 1 -147.3328408 -0.147333E+03 0.225E-02 0.16 0.0 T 2 -147.3328387 0.210771E-05 0.206E-02 0.16 1.0 T 3 -147.3328381 0.620936E-06 0.179E-02 0.16 1.0 T 4 -147.3328378 0.222784E-06 0.126E-02 0.15 1.0 T 5 -147.3328417 -0.390439E-05 0.164E-03 0.16 6.2 T 6 -147.3328418 -0.581502E-07 0.776E-04 0.16 13.2 T 7 -147.3328418 -0.115506E-07 0.339E-04 0.16 30.3 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.044 sec * total energy : -145.1219979 Eh change -0.8610938E-05 Eh gradient norm : 0.0006635 Eh/α predicted -0.3685783E-05 ( -57.20%) displ. norm : 0.1347498 α lambda -0.8732626E-05 maximum displ.: 0.0710190 α in ANC's #3, #4, #6, ... ........................................................................ .............................. CYCLE 106 .............................. ........................................................................ 1 -147.3326618 -0.147333E+03 0.270E-02 0.16 0.0 T 2 -147.3326598 0.202410E-05 0.230E-02 0.16 1.0 T 3 -147.3326583 0.150986E-05 0.217E-02 0.16 1.0 T 4 -147.3326575 0.751307E-06 0.146E-02 0.15 1.0 T 5 -147.3326630 -0.546685E-05 0.170E-03 0.16 6.0 T 6 -147.3326631 -0.832622E-07 0.905E-04 0.16 11.3 T 7 -147.3326631 -0.596700E-08 0.418E-04 0.16 24.6 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.044 sec * total energy : -145.1220082 Eh change -0.1030307E-04 Eh gradient norm : 0.0007181 Eh/α predicted -0.4403683E-05 ( -57.26%) displ. norm : 0.1443966 α lambda -0.9331984E-05 maximum displ.: 0.0771071 α in ANC's #3, #4, #6, ... ........................................................................ .............................. CYCLE 107 .............................. ........................................................................ 1 -147.3326602 -0.147333E+03 0.277E-02 0.16 0.0 T 2 -147.3326589 0.130895E-05 0.214E-02 0.16 1.0 T 3 -147.3326552 0.362289E-05 0.239E-02 0.16 1.0 T 4 -147.3326570 -0.180234E-05 0.139E-02 0.15 1.0 T 5 -147.3326613 -0.423622E-05 0.216E-03 0.16 4.8 T 6 -147.3326614 -0.130999E-06 0.841E-04 0.16 12.2 T 7 -147.3326614 -0.711674E-08 0.482E-04 0.16 21.3 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.044 sec * total energy : -145.1220186 Eh change -0.1033396E-04 Eh gradient norm : 0.0006024 Eh/α predicted -0.4712025E-05 ( -54.40%) displ. norm : 0.1360784 α lambda -0.7061414E-05 maximum displ.: 0.0733849 α in ANC's #3, #4, #6, ... ........................................................................ .............................. CYCLE 108 .............................. ........................................................................ 1 -147.3325713 -0.147333E+03 0.253E-02 0.15 0.0 T 2 -147.3325703 0.102853E-05 0.186E-02 0.16 1.0 T 3 -147.3325667 0.360904E-05 0.197E-02 0.15 1.0 T 4 -147.3325673 -0.598524E-06 0.148E-02 0.16 1.0 T 5 -147.3325723 -0.494615E-05 0.160E-03 0.16 6.4 T 6 -147.3325723 -0.480781E-07 0.100E-03 0.16 10.3 T 7 -147.3325723 -0.767602E-08 0.397E-04 0.16 25.8 T 8 -147.3325723 0.154984E-09 0.266E-04 0.16 38.6 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.044 sec * total energy : -145.1220260 Eh change -0.7412695E-05 Eh gradient norm : 0.0006002 Eh/α predicted -0.3561485E-05 ( -51.95%) displ. norm : 0.0937800 α lambda -0.4441675E-05 maximum displ.: 0.0519187 α in ANC's #3, #4, #6, ... ........................................................................ .............................. CYCLE 109 .............................. ........................................................................ 1 -147.3326656 -0.147333E+03 0.166E-02 0.16 0.0 T 2 -147.3326655 0.146326E-06 0.119E-02 0.16 1.0 T 3 -147.3326646 0.860202E-06 0.148E-02 0.16 1.0 T 4 -147.3326657 -0.101942E-05 0.531E-03 0.16 1.9 T 5 -147.3326659 -0.255218E-06 0.108E-03 0.16 9.5 T 6 -147.3326659 -0.126574E-07 0.478E-04 0.16 21.5 T 7 -147.3326659 0.265516E-09 0.403E-04 0.16 25.5 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.044 sec * total energy : -145.1220307 Eh change -0.4662560E-05 Eh gradient norm : 0.0004476 Eh/α predicted -0.2233309E-05 ( -52.10%) displ. norm : 0.0795543 α lambda -0.3811308E-05 maximum displ.: 0.0429156 α in ANC's #3, #4, #6, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 109 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0397754 Eh -24.9594 kcal/mol total RMSD : 2.1350027 a0 1.1298 Å total power (kW/mol): -0.9580751 (step) -5.2030 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 20.071 sec optimizer setup ... 0 min, 0.001 sec ( 0.004%) model hessian ... 0 min, 0.917 sec ( 4.569%) ANC generation ... 0 min, 0.045 sec ( 0.224%) coordinate transformation ... 0 min, 0.008 sec ( 0.038%) single point calculation ... 0 min, 18.949 sec ( 94.408%) optimization log ... 0 min, 0.051 sec ( 0.256%) hessian update ... 0 min, 0.009 sec ( 0.043%) rational function ... 0 min, 0.047 sec ( 0.234%) ================ final structure: ================ 95 xtb: 6.5.1 (b24c23e) N -2.95854183971407 3.70082452686229 6.37977380817318 Mo -1.96384551666172 2.03138391974431 6.11221626905771 N -2.26082186068463 1.36395151773802 7.90311807995171 C -1.43246983368356 1.84820441957520 8.99091187448639 C -1.00627443429099 3.28306732753394 8.66771187594023 N -0.57187634283362 3.34403598979010 7.26646340430069 C -0.75742733598534 4.67169384755943 6.68481967299759 C -2.25959571673088 4.95382612702620 6.49338274486102 C 0.82321916523737 2.91734812761027 7.12634563477029 C 0.95357432318168 2.19806830378902 5.78215021155185 N -0.21039718821889 1.36183023391826 5.65978257299300 H -2.39927632446235 5.58460671016594 5.59878235585015 H -2.63986255731504 5.53517832693610 7.34871640514763 H -0.26314967246287 4.67258891507885 5.71087436596956 H -0.30100936124636 5.45124853673678 7.31148173126532 H 1.88125583935317 1.60978363859378 5.76020251815264 H 1.00776943755509 2.92594445425928 4.95322829668468 H 1.04759395493656 2.19565826722106 7.91576573057910 H 1.51558926943341 3.76412729122359 7.21367024786707 H -1.96334289143654 1.84162521098938 9.95063628113238 H -0.54743227906624 1.19527381811856 9.10253414074435 H -1.87749653769355 3.93112049343223 8.79061437857179 H -0.21410921158606 3.62754444927098 9.34557626995384 C -4.29609417725127 3.70442919154591 6.92825060980317 C -5.32607148390313 3.30426122020737 5.92594559535117 C -6.57056596359180 3.77863191920413 5.84487010404541 C -7.48468325574131 3.26631318719192 4.83870979732138 N -6.95612659729943 2.46057176944044 3.92774241150008 C -7.76007245597506 1.94041646967044 3.00549253134295 N -9.03819010983683 2.14851315121111 2.86393756864727 C -9.62032473534626 2.98193603329153 3.75716894332546 C -10.99959008274296 3.24467822101314 3.63961524398368 C -11.61592971155822 4.07939259703040 4.53076491256129 C -10.88366725575846 4.67894986456609 5.56656836999669 C -9.54246322032569 4.44149655529104 5.70448706968692 C -8.87264658581061 3.59081435360600 4.80421958472734 C 0.01315119967221 0.05298657152098 5.11294352579615 C -1.17881772113115 -0.79514661339870 5.43385671005286 C -2.06372181504276 -1.31833619605447 4.55064722424229 C -2.28839725408854 -0.93319179679408 3.18866418362537 N -1.57252087680018 0.08127955333068 2.65483696410313 C -1.82496606885085 0.42288411672183 1.39854245893069 N -2.69550965744316 -0.08355869642282 0.57086290654479 C -3.42886816973804 -1.12861163722535 1.04691764710659 C -4.37390653010360 -1.72115304946061 0.19427042693916 C -5.10626623249666 -2.80082679538710 0.61928100612362 C -4.90338616586536 -3.32263916504027 1.89837676224273 C -3.98770092865381 -2.75250131267756 2.75052419495425 C -3.23947903039317 -1.63136136568104 2.36155144548161 C -3.17975486079614 0.30362906945516 8.28132681015811 C -4.34364179444382 0.83450115127121 9.06195700895167 C -5.63600254832107 0.84967276770596 8.70239896723155 C -6.23217959533262 0.33978447010886 7.48304161842881 N -5.51265775868077 -0.45684341894580 6.70614586660673 C -6.06386325975167 -0.92281817330453 5.58985963719097 N -7.29411209429950 -0.76592283473415 5.18785507057735 C -8.08060171045941 0.02445021026734 5.95502615748346 C -9.42548065163150 0.20394004948623 5.57597460463051 C -10.24798902423749 1.00572594011119 6.31884192024464 C -9.75434633160053 1.66611165370019 7.45157587696766 C -8.45209503228380 1.50271841766094 7.84576533500512 C -7.58446533919604 0.65882606035717 7.12791591308782 H -4.55682481404837 4.68690780695592 7.34945506653901 H -4.33746546879446 2.95970190008422 7.74911834438687 H -5.03614708577636 2.54011287273785 5.21969440553955 H -6.93645153553177 4.53015656168293 6.52842946584857 H -7.28328994319108 1.27363006401898 2.29536734186714 H -11.53496991908851 2.76765504142507 2.83402529250755 H -12.67273429317953 4.28134957445057 4.44267083382605 H -11.38827907914479 5.33407322180724 6.26042120364483 H -8.99507965450706 4.90902434963241 6.50748970718512 H 0.90695792775770 -0.40844160874224 5.57544888584296 H 0.17493496076952 0.09158177290434 4.02392078451247 H -1.19890061777713 -1.17575879792421 6.45019547732467 H -2.77952284829455 -2.02410182726493 4.94894669962424 H -1.22126627254820 1.24152022294048 1.00850023913687 H -4.49476602222873 -1.30382750328647 -0.79371299958522 H -5.83505998031807 -3.25496582323639 -0.03516226921468 H -5.47285857884655 -4.18144954174990 2.22130246911104 H -3.84620725322786 -3.18634627049831 3.72923013344868 H -2.66381925153599 -0.45626949264562 8.89135684322589 H -3.55493307710903 -0.15338144801008 7.36569143604866 H -4.09406567543301 1.29885622142332 10.00986520330902 H -6.33368619782227 1.31266197797618 9.38613763516366 H -5.42316828597296 -1.52893278663368 4.96440171181590 H -9.76792310080629 -0.30047615782084 4.68575466025525 H -11.27894331552938 1.14144628422054 6.02973966183672 H -10.41275648497446 2.30658031493754 8.01820792356399 H -8.09633467464690 2.02791293956591 8.71835590157019 N -1.76462100042022 2.81039960306512 3.76685604837621 H -1.21538163234145 3.47178845052303 3.22855611141137 H -2.74537984983014 2.96097872333152 3.56727356240308 H -1.56749951057476 1.85730367321075 3.43500069648407 N -3.23520479275158 1.12829417251069 5.16372145599136 N -3.89301187072903 0.59363354534596 4.39914921100086 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9616 N1-C8=1.4393 N1-C24=1.4456 Mo2-N1=1.9616 Mo2-N3=1.9342 Mo2-N6=2.2345 Mo2-N11=1.9307 Mo2-N90=2.4794 Mo2-N94=1.8253 N3-Mo2=1.9342 N3-C4=1.4505 N3-C50=1.4532 C4-N3=1.4505 C4-C5=1.5313 C4-H20=1.0968 C4-H21=1.1055 C5-C4=1.5313 C5-N6=1.4683 C5-H22=1.0928 C5-H23=1.0980 N6-Mo2=2.2345 N6-C5=1.4683 N6-C7=1.4613 N6-C9=1.4656 C7-N6=1.4613 C7-C8=1.5404 C7-H14=1.0922 C7-H15=1.0994 C8-N1=1.4393 C8-C7=1.5404 C8-H12=1.1035 C8-H13=1.1019 C9-N6=1.4656 C9-C10=1.5301 C9-H18=1.0929 C9-H19=1.0973 C10-C9=1.5301 C10-N11=1.4384 C10-H16=1.0987 C10-H17=1.1045 N11-Mo2=1.9307 N11-C10=1.4384 N11-C37=1.4360 H12-C8=1.1035 H13-C8=1.1019 H14-C7=1.0922 H15-C7=1.0994 H16-C10=1.0987 H17-C10=1.1045 H18-C9=1.0929 H19-C9=1.0973 H20-C4=1.0968 H21-C4=1.1055 H22-C5=1.0928 H23-C5=1.0980 C24-N1=1.4456 C24-C25=1.4918 C24-H63=1.1003 C24-H64=1.1091 C25-C24=1.4918 C25-C26=1.3343 C25-H65=1.0802 C26-C25=1.3343 C26-C27=1.4527 C26-H66=1.0798 C27-C26=1.4527 C27-N28=1.3261 C27-C36=1.4258 N28-C27=1.3261 N28-C29=1.3294 C29-N28=1.3294 C29-N30=1.3027 C29-H67=1.0845 N30-C29=1.3027 N30-C31=1.3533 C31-N30=1.3533 C31-C32=1.4090 C31-C36=1.4234 C32-C31=1.4090 C32-C33=1.3678 C32-H68=1.0785 C33-C32=1.3678 C33-C34=1.4031 C33-H69=1.0795 C34-C33=1.4031 C34-C35=1.3690 C34-H70=1.0795 C35-C34=1.3690 C35-C36=1.4081 C35-H71=1.0784 C36-C27=1.4258 C36-C31=1.4234 C36-C35=1.4081 C37-N11=1.4360 C37-C38=1.4977 C37-H72=1.1071 C37-H73=1.1017 C38-C37=1.4977 C38-C39=1.3553 C38-H74=1.0855 C39-C38=1.3553 C39-C40=1.4331 C39-H75=1.0813 C40-C39=1.4331 C40-N41=1.3515 C40-C49=1.4409 N41-C40=1.3515 N41-C42=1.3262 C42-N41=1.3262 C42-N43=1.3036 C42-H76=1.0894 N43-C42=1.3036 N43-C44=1.3626 C44-N43=1.3626 C44-C45=1.4040 C44-C49=1.4202 C45-C44=1.4040 C45-C46=1.3721 C45-H77=1.0793 C46-C45=1.3721 C46-C47=1.3963 C46-H78=1.0797 C47-C46=1.3963 C47-C48=1.3747 C47-H79=1.0799 C48-C47=1.3747 C48-C49=1.4029 C48-H80=1.0799 C49-C40=1.4409 C49-C44=1.4202 C49-C48=1.4029 C50-N3=1.4532 C50-C51=1.4986 C50-H81=1.1026 C50-H82=1.0900 C51-C50=1.4986 C51-C52=1.3415 C51-H83=1.0846 C52-C51=1.3415 C52-C53=1.4499 C52-H84=1.0810 C53-C52=1.4499 C53-N54=1.3251 C53-C62=1.4341 N54-C53=1.3251 N54-C55=1.3293 C55-N54=1.3293 C55-N56=1.3037 C55-H85=1.0812 N56-C55=1.3037 N56-C57=1.3534 C57-N56=1.3534 C57-C58=1.4088 C57-C62=1.4228 C58-C57=1.4088 C58-C59=1.3679 C58-H86=1.0790 C59-C58=1.3679 C59-C60=1.4010 C59-H87=1.0793 C60-C59=1.4010 C60-C61=1.3704 C60-H88=1.0792 C61-C60=1.3704 C61-C62=1.4072 C61-H89=1.0788 C62-C53=1.4341 C62-C57=1.4228 C62-C61=1.4072 H63-C24=1.1003 H64-C24=1.1091 H65-C25=1.0802 H66-C26=1.0798 H67-C29=1.0845 H68-C32=1.0785 H69-C33=1.0795 H70-C34=1.0795 H71-C35=1.0784 H72-C37=1.1071 H73-C37=1.1017 H74-C38=1.0855 H75-C39=1.0813 H76-C42=1.0894 H77-C45=1.0793 H78-C46=1.0797 H79-C47=1.0799 H80-C48=1.0799 H81-C50=1.1026 H82-C50=1.0900 H83-C51=1.0846 H84-C52=1.0810 H85-C55=1.0812 H86-C58=1.0790 H87-C59=1.0793 H88-C60=1.0792 H89-C61=1.0788 N90-Mo2=2.4794 N90-H91=1.0143 N90-H92=1.0121 N90-H93=1.0283 H91-N90=1.0143 H92-N90=1.0121 H93-N90=1.0283 N94-Mo2=1.8253 N94-N95=1.1416 N95-N94=1.1416 C H Rav=1.0896 sigma=0.0102 Rmin=1.0784 Rmax=1.1091 39 C C Rav=1.4208 sigma=0.0534 Rmin=1.3343 Rmax=1.5404 33 N H Rav=1.0182 sigma=0.0072 Rmin=1.0121 Rmax=1.0283 3 N C Rav=1.3821 sigma=0.0619 Rmin=1.3027 Rmax=1.4683 21 N N Rav=1.1416 sigma=0.0000 Rmin=1.1416 Rmax=1.1416 1 Mo N Rav=2.0609 sigma=0.2250 Rmin=1.8253 Rmax=2.4794 6 selected bond angles (degree) -------------------- C8-N1-Mo2=120.36 C24-N1-Mo2=121.54 C24-N1-C8=114.66 N3-Mo2-N1= 95.14 N6-Mo2-N1= 75.25 N6-Mo2-N3= 79.63 N11-Mo2-N1=141.96 N11-Mo2-N3=103.70 N11-Mo2-N6= 76.06 N90-Mo2-N1= 84.40 N90-Mo2-N3=175.31 N90-Mo2-N6=104.71 N90-Mo2-N11= 79.30 N94-Mo2-N1= 97.98 N94-Mo2-N3=101.74 N94-Mo2-N6=173.21 N94-Mo2-N11=109.83 N94-Mo2-N90= 73.73 C4-N3-Mo2=119.44 C50-N3-Mo2=126.15 C50-N3-C4=114.18 C5-C4-N3=108.27 H20-C4-N3=112.20 H20-C4-C5=108.97 H21-C4-N3=109.62 H21-C4-C5=110.60 H21-C4-H20=107.19 N6-C5-C4=108.82 H22-C5-C4=108.06 H22-C5-N6=108.58 H23-C5-C4=111.37 H23-C5-N6=111.27 H23-C5-H22=108.64 C5-N6-Mo2=106.52 C7-N6-Mo2=104.42 C7-N6-C5=112.33 C9-N6-Mo2=111.87 C9-N6-C5=111.15 C9-N6-C7=110.32 C8-C7-N6=109.86 H14-C7-N6=107.35 H14-C7-C8=109.29 H15-C7-N6=111.38 H15-C7-C8=110.23 H15-C7-H14=108.65 C7-C8-N1=108.90 H12-C8-N1=111.85 H12-C8-C7=109.20 H13-C8-N1=110.67 H13-C8-C7=109.68 H13-C8-H12=106.50 C10-C9-N6=107.57 H18-C9-N6=108.58 H18-C9-C10=107.86 H19-C9-N6=111.61 H19-C9-C10=112.27 H19-C9-H18=108.82 N11-C10-C9=106.21 H16-C10-C9=109.95 H16-C10-N11=111.73 H17-C10-C9=110.71 H17-C10-N11=111.04 H17-C10-H16=107.24 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=107.38 N3-Mo2-N1-C24=309.44 N6-Mo2-N1-C8= 29.53 N6-Mo2-N1-C24=231.59 N11-Mo2-N1-C8=347.33 N11-Mo2-N1-C24=189.40 N90-Mo2-N1-C8=282.68 N90-Mo2-N1-C24=124.75 N94-Mo2-N1-C8=210.02 N94-Mo2-N1-C24= 52.09 C4-N3-Mo2-N1=279.34 C4-N3-Mo2-N6=353.31 C4-N3-Mo2-N11= 66.05 C4-N3-Mo2-N90=195.26 C4-N3-Mo2-N94=180.08 C50-N3-Mo2-N1=105.28 C50-N3-Mo2-N6=179.25 C50-N3-Mo2-N11=251.99 C50-N3-Mo2-N90= 21.20 C50-N3-Mo2-N94= 6.02 C5-C4-N3-Mo2= 30.08 C5-C4-N3-C50=204.83 H20-C4-N3-Mo2=150.37 H20-C4-N3-C50=325.12 H21-C4-N3-Mo2=269.35 H21-C4-N3-C50= 84.09 N6-C5-C4-N3=314.86 N6-C5-C4-H20=192.58 N6-C5-C4-H21= 74.99 H22-C5-C4-N3= 72.59 H22-C5-C4-H20=310.30 H22-C5-C4-H21=192.71 H23-C5-C4-N3=191.85 H23-C5-C4-H20= 69.56 H23-C5-C4-H21=311.97 C5-N6-Mo2-N1= 79.28 C5-N6-Mo2-N3=341.10 C5-N6-Mo2-N11=234.04 C5-N6-Mo2-N90=159.29 C5-N6-Mo2-N94= 83.42 C7-N6-Mo2-N1=320.23 C7-N6-Mo2-N3=222.06 C7-N6-Mo2-N11=114.99 C7-N6-Mo2-N90= 40.24 C7-N6-Mo2-N94=324.37 C9-N6-Mo2-N1=200.91 C9-N6-Mo2-N3=102.74 C9-N6-Mo2-N11=355.67 C9-N6-Mo2-N90=280.92 C9-N6-Mo2-N94=205.06 Mo2-N6-C5-C4= 38.87 Mo2-N6-C5-H22=281.47 Mo2-N6-C5-H23=161.95 C7-N6-C5-C4=152.61 C7-N6-C5-H22= 35.21 C7-N6-C5-H23=275.69 C9-N6-C5-C4=276.77 C9-N6-C5-H22=159.37 C9-N6-C5-H23= 39.86 C8-C7-N6-Mo2= 44.59 C8-C7-N6-C5=289.57 C8-C7-N6-C9=164.95 H14-C7-N6-Mo2=285.85 H14-C7-N6-C5=170.83 H14-C7-N6-C9= 46.21 H15-C7-N6-Mo2=167.02 H15-C7-N6-C5= 52.00 H15-C7-N6-C9=287.38 C7-C8-N1-Mo2=347.55 C7-C8-N1-C24=146.92 H12-C8-N1-Mo2=108.34 H12-C8-N1-C24=267.71 H13-C8-N1-Mo2=226.92 H13-C8-N1-C24= 26.28 N1-C8-C7-N6=335.23 N1-C8-C7-H14= 92.77 N1-C8-C7-H15=212.11 H12-C8-C7-N6=212.83 H12-C8-C7-H14=330.37 H12-C8-C7-H15= 89.71 H13-C8-C7-N6= 96.47 H13-C8-C7-H14=214.01 H13-C8-C7-H15=333.36 C10-C9-N6-Mo2= 26.84 C10-C9-N6-C5=145.77 C10-C9-N6-C7=271.07 H18-C9-N6-Mo2=270.37 H18-C9-N6-C5= 29.30 H18-C9-N6-C7=154.59 H19-C9-N6-Mo2=150.42 H19-C9-N6-C5=269.35 H19-C9-N6-C7= 34.64 N11-C10-C9-N6=317.70 N11-C10-C9-H18= 74.65 N11-C10-C9-H19=194.53 H16-C10-C9-N6=196.66 H16-C10-C9-H18=313.61 H16-C10-C9-H19= 73.49 H17-C10-C9-N6= 78.34 H17-C10-C9-H18=195.29 H17-C10-C9-H19=315.17 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 260 : : # atomic orbitals 259 : : # shells 149 : : # electrons 269 : : 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 -147.3326659 -0.147333E+03 0.209E-04 0.16 0.0 T 2 -147.3326659 0.537725E-08 0.493E-04 0.16 20.8 T 3 -147.3326659 -0.618965E-08 0.738E-05 0.16 139.1 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7057544 -19.2046 ... ... ... ... 129 2.0000 -0.3789672 -10.3122 130 2.0000 -0.3728461 -10.1457 131 2.0000 -0.3717652 -10.1162 132 2.0000 -0.3664718 -9.9722 133 2.0000 -0.3582005 -9.7471 134 1.9933 -0.3289759 -8.9519 135 0.9603 -0.3194746 -8.6933 (HOMO) 136 0.0464 -0.3137299 -8.5370 (LUMO) 137 0.0000 -0.3058557 -8.3228 138 -0.2877616 -7.8304 139 -0.2637916 -7.1781 140 -0.2589989 -7.0477 ... ... ... 259 1.9426072 52.8610 ------------------------------------------------------------- HL-Gap 0.0057447 Eh 0.1563 eV Fermi-level -0.3204144 Eh -8.7189 eV SCC (total) 0 d, 0 h, 0 min, 0.099 sec SCC setup ... 0 min, 0.002 sec ( 2.377%) Dispersion ... 0 min, 0.002 sec ( 2.510%) classical contributions ... 0 min, 0.000 sec ( 0.196%) integral evaluation ... 0 min, 0.011 sec ( 11.150%) iterations ... 0 min, 0.037 sec ( 37.715%) molecular gradient ... 0 min, 0.044 sec ( 44.596%) printout ... 0 min, 0.001 sec ( 1.406%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -145.122030658696 Eh :: :: total w/o Gsasa/hb -145.080141511284 Eh :: :: gradient norm 0.000445368290 Eh/a0 :: :: HOMO-LUMO gap 0.156321422535 eV :: ::.................................................:: :: SCC energy -147.332665933088 Eh :: :: -> isotropic ES 0.166129496699 Eh :: :: -> anisotropic ES 0.018279244479 Eh :: :: -> anisotropic XC 0.115522415281 Eh :: :: -> dispersion -0.158472007525 Eh :: :: -> Gsolv -0.081477049713 Eh :: :: -> Gelec -0.039587902302 Eh :: :: -> Gsasa -0.046413027283 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.202145492710 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000008 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00045 estimated CPU time 55.93 min estimated wall time 4.67 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : -9.93 7.39 17.88 24.75 29.45 32.37 eigval : 35.98 44.61 48.83 52.86 59.70 61.56 eigval : 66.34 77.98 81.38 87.77 99.19 105.48 eigval : 112.57 115.51 130.08 132.88 141.25 147.49 eigval : 152.82 159.88 166.26 168.84 176.56 183.93 eigval : 185.80 191.07 193.91 196.51 205.27 222.99 eigval : 228.82 238.11 245.05 253.67 262.00 263.94 eigval : 276.95 286.03 300.74 308.11 310.86 328.88 eigval : 336.43 357.51 366.97 370.94 378.89 388.77 eigval : 391.85 392.69 400.61 403.76 406.92 421.53 eigval : 424.93 429.47 431.40 438.94 445.01 455.89 eigval : 463.73 477.75 485.04 489.49 497.36 498.26 eigval : 503.22 511.48 516.99 519.98 524.12 524.35 eigval : 537.30 546.39 554.58 557.67 574.20 582.53 eigval : 589.69 606.51 620.17 625.17 636.66 639.43 eigval : 642.34 648.20 725.45 730.85 744.30 750.48 eigval : 761.67 764.68 765.08 773.84 779.91 780.83 eigval : 785.70 790.67 799.89 804.57 805.01 805.99 eigval : 855.79 862.53 864.56 866.49 873.91 875.82 eigval : 880.22 888.66 889.85 891.20 901.42 905.02 eigval : 905.61 906.95 909.33 912.31 914.51 919.00 eigval : 922.95 926.07 928.33 948.45 954.07 974.01 eigval : 983.58 992.98 1009.00 1026.16 1028.41 1033.94 eigval : 1037.11 1043.06 1050.53 1057.97 1062.80 1069.75 eigval : 1073.44 1080.98 1082.00 1087.93 1096.34 1097.62 eigval : 1119.91 1124.40 1136.85 1144.68 1145.58 1146.92 eigval : 1157.22 1167.58 1176.43 1180.06 1181.32 1182.06 eigval : 1183.93 1196.57 1198.27 1206.26 1208.65 1210.75 eigval : 1211.09 1213.72 1218.88 1223.12 1225.01 1226.38 eigval : 1231.59 1235.31 1242.27 1244.39 1244.48 1251.13 eigval : 1256.37 1268.12 1275.90 1276.49 1282.27 1290.28 eigval : 1294.35 1295.61 1299.52 1310.74 1319.04 1325.71 eigval : 1328.58 1330.16 1332.76 1335.69 1338.44 1339.58 eigval : 1341.11 1347.52 1356.40 1366.19 1372.26 1382.33 eigval : 1388.38 1392.91 1403.19 1414.57 1418.51 1425.71 eigval : 1430.78 1433.11 1444.35 1448.21 1452.87 1459.47 eigval : 1461.26 1463.46 1468.72 1479.69 1481.79 1495.95 eigval : 1502.27 1517.29 1520.18 1523.34 1533.67 1538.76 eigval : 1542.99 1550.18 1572.51 1592.73 1598.67 1599.21 eigval : 1627.55 1651.34 2017.28 2740.05 2773.14 2788.90 eigval : 2791.84 2801.29 2824.17 2848.73 2850.79 2866.31 eigval : 2882.07 2890.36 2897.32 2905.75 2909.48 2962.54 eigval : 2967.87 2970.04 2973.20 2996.56 3009.70 3026.47 eigval : 3028.30 3059.43 3066.07 3072.50 3075.85 3079.61 eigval : 3081.02 3085.51 3086.09 3089.57 3090.06 3092.28 eigval : 3098.62 3098.85 3101.85 3105.72 3108.43 3109.13 eigval : 3162.08 3414.74 3449.91 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7057540 -19.2045 ... ... ... ... 123 2.0000 -0.4100835 -11.1589 124 2.0000 -0.4075053 -11.0888 125 2.0000 -0.4060050 -11.0480 126 2.0000 -0.4050570 -11.0222 127 2.0000 -0.3973372 -10.8121 128 2.0000 -0.3937450 -10.7143 129 2.0000 -0.3789674 -10.3122 130 2.0000 -0.3728463 -10.1457 131 2.0000 -0.3717651 -10.1162 132 2.0000 -0.3664717 -9.9722 133 2.0000 -0.3582003 -9.7471 134 1.9933 -0.3289754 -8.9519 135 0.9603 -0.3194744 -8.6933 (HOMO) 136 0.0464 -0.3137301 -8.5370 (LUMO) 137 0.0000 -0.3058558 -8.3228 138 -0.2877614 -7.8304 139 -0.2637918 -7.1781 140 -0.2589992 -7.0477 141 -0.2511961 -6.8354 142 -0.2479356 -6.7467 143 -0.2460083 -6.6942 144 -0.2440141 -6.6400 145 -0.2321255 -6.3165 146 -0.2192617 -5.9664 ... ... ... 259 1.9426080 52.8611 ------------------------------------------------------------- HL-Gap 0.0057444 Eh 0.1563 eV Fermi-level -0.3204142 Eh -8.7189 eV # Z covCN q C6AA α(0) 1 7 N 2.676 -0.267 26.911 7.704 2 42 Mo 5.737 0.422 368.984 39.508 3 7 N 2.677 -0.256 26.652 7.667 4 6 C 3.863 0.009 20.387 6.421 5 6 C 3.832 -0.013 20.788 6.487 6 7 N 3.529 -0.104 23.268 7.164 7 6 C 3.861 -0.012 20.750 6.478 8 6 C 3.841 0.015 20.295 6.409 9 6 C 3.802 -0.013 20.808 6.494 10 6 C 3.859 0.014 20.307 6.409 11 7 N 2.688 -0.261 26.754 7.682 12 1 H 0.923 0.037 2.486 2.466 13 1 H 0.923 0.041 2.436 2.441 14 1 H 0.924 0.067 2.114 2.274 15 1 H 0.923 0.062 2.174 2.306 16 1 H 0.923 0.045 2.385 2.415 17 1 H 0.923 0.032 2.564 2.504 18 1 H 0.924 0.078 2.003 2.214 19 1 H 0.924 0.059 2.206 2.323 20 1 H 0.924 0.055 2.262 2.352 21 1 H 0.922 0.046 2.370 2.408 22 1 H 0.924 0.074 2.040 2.234 23 1 H 0.923 0.065 2.147 2.291 24 6 C 3.830 0.012 20.349 6.418 25 6 C 2.900 -0.051 29.267 8.870 26 6 C 2.902 -0.069 29.714 8.938 27 6 C 2.967 0.117 25.426 8.271 28 7 N 1.843 -0.314 28.977 7.978 29 6 C 2.896 0.172 24.311 8.084 30 7 N 1.838 -0.290 28.371 7.893 31 6 C 2.992 0.104 25.698 8.315 32 6 C 2.919 -0.044 29.096 8.846 33 6 C 2.916 -0.023 28.568 8.765 34 6 C 2.916 -0.028 28.709 8.786 35 6 C 2.914 -0.038 28.943 8.822 36 6 C 2.976 -0.024 28.610 8.774 37 6 C 3.837 0.016 20.281 6.407 38 6 C 2.966 -0.040 28.997 8.833 39 6 C 2.897 -0.057 29.406 8.891 40 6 C 2.945 0.142 24.900 8.184 41 7 N 1.835 -0.339 29.657 8.070 42 6 C 2.887 0.161 24.524 8.119 43 7 N 1.837 -0.339 29.660 8.071 44 6 C 2.991 0.104 25.693 8.315 45 6 C 2.921 -0.056 29.387 8.890 46 6 C 2.917 -0.032 28.800 8.800 47 6 C 2.917 -0.037 28.914 8.818 48 6 C 2.917 -0.048 29.193 8.860 49 6 C 2.974 -0.018 28.443 8.748 50 6 C 3.805 -0.015 20.839 6.499 51 6 C 2.889 -0.028 28.711 8.785 52 6 C 2.897 -0.065 29.616 8.923 53 6 C 2.954 0.113 25.506 8.283 54 7 N 1.839 -0.292 28.422 7.901 55 6 C 2.896 0.182 24.105 8.050 56 7 N 1.838 -0.316 29.053 7.988 57 6 C 2.993 0.115 25.463 8.278 58 6 C 2.920 -0.050 29.233 8.866 59 6 C 2.916 -0.030 28.743 8.792 60 6 C 2.917 -0.035 28.878 8.812 61 6 C 2.915 -0.046 29.149 8.853 62 6 C 2.976 -0.026 28.657 8.781 63 1 H 0.923 0.047 2.360 2.402 64 1 H 0.922 0.071 2.076 2.253 65 1 H 0.926 0.119 1.618 1.989 66 1 H 0.926 0.050 2.321 2.382 67 1 H 0.925 0.019 2.744 2.590 68 1 H 0.926 0.061 2.183 2.310 69 1 H 0.926 0.063 2.158 2.297 70 1 H 0.926 0.062 2.181 2.310 71 1 H 0.926 0.047 2.352 2.398 72 1 H 0.922 0.033 2.542 2.494 73 1 H 0.923 0.046 2.372 2.409 74 1 H 0.925 0.045 2.381 2.413 75 1 H 0.925 0.024 2.674 2.557 76 1 H 0.925 -0.005 3.152 2.777 77 1 H 0.926 0.045 2.386 2.415 78 1 H 0.926 0.048 2.342 2.393 79 1 H 0.926 0.044 2.399 2.422 80 1 H 0.926 0.026 2.645 2.543 81 1 H 0.923 0.047 2.361 2.403 82 1 H 0.925 0.107 1.718 2.050 83 1 H 0.925 0.057 2.229 2.335 84 1 H 0.926 0.053 2.282 2.362 85 1 H 0.925 0.033 2.549 2.497 86 1 H 0.926 0.045 2.382 2.413 87 1 H 0.926 0.051 2.310 2.377 88 1 H 0.926 0.056 2.250 2.346 89 1 H 0.926 0.047 2.361 2.403 90 7 N 3.169 -0.432 31.260 8.304 91 1 H 0.860 0.164 1.307 1.791 92 1 H 0.860 0.204 1.087 1.633 93 1 H 0.860 0.281 0.773 1.377 94 7 N 1.837 -0.004 22.031 6.956 95 7 N 1.046 -0.236 25.435 7.222 Mol. C6AA /au·bohr⁶ : 120949.719213 Mol. C8AA /au·bohr⁸ : 3265198.952720 Mol. α(0) /au : 555.050461 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 3.230 -- 8 C 1.019 24 C 1.003 2 Mo 1.002 2 42 Mo 6.509 -- 94 N 1.120 3 N 1.088 11 N 1.036 1 N 1.002 95 N 0.388 6 N 0.367 90 N 0.323 38 C 0.143 3 7 N 3.336 -- 2 Mo 1.088 4 C 1.001 50 C 0.986 4 6 C 3.985 -- 3 N 1.001 5 C 0.988 20 H 0.958 21 H 0.941 5 6 C 3.971 -- 4 C 0.988 6 N 0.969 23 H 0.965 22 H 0.952 6 7 N 3.438 -- 7 C 0.982 9 C 0.975 5 C 0.969 2 Mo 0.367 7 6 C 3.971 -- 6 N 0.982 8 C 0.975 15 H 0.964 14 H 0.955 8 6 C 3.988 -- 1 N 1.019 7 C 0.975 13 H 0.957 12 H 0.951 9 6 C 3.969 -- 10 C 0.985 6 N 0.975 19 H 0.966 18 H 0.957 10 6 C 3.990 -- 11 N 1.010 9 C 0.985 16 H 0.961 17 H 0.941 11 7 N 3.291 -- 2 Mo 1.036 10 C 1.010 37 C 0.998 12 1 H 0.993 -- 8 C 0.951 13 1 H 0.997 -- 8 C 0.957 14 1 H 0.995 -- 7 C 0.955 15 1 H 0.994 -- 7 C 0.964 16 1 H 0.996 -- 10 C 0.961 17 1 H 0.998 -- 10 C 0.941 18 1 H 0.993 -- 9 C 0.957 19 1 H 0.995 -- 9 C 0.966 20 1 H 0.996 -- 4 C 0.958 21 1 H 0.997 -- 4 C 0.941 22 1 H 0.994 -- 5 C 0.952 23 1 H 0.995 -- 5 C 0.965 24 6 C 3.984 -- 25 C 1.018 1 N 1.003 63 H 0.953 64 H 0.890 25 6 C 3.945 -- 26 C 1.811 24 C 1.018 65 H 0.918 26 6 C 3.983 -- 25 C 1.811 27 C 1.105 66 H 0.958 27 6 C 3.951 -- 28 N 1.424 36 C 1.224 26 C 1.105 28 7 N 3.036 -- 27 C 1.424 29 C 1.351 29 6 C 3.968 -- 30 N 1.517 28 N 1.351 67 H 0.956 30 7 N 3.034 -- 29 C 1.517 31 C 1.267 31 6 C 3.974 -- 32 C 1.274 30 N 1.267 36 C 1.241 32 6 C 3.981 -- 33 C 1.551 31 C 1.274 68 H 0.966 35 C 0.116 33 6 C 3.982 -- 32 C 1.551 34 C 1.325 69 H 0.968 34 6 C 3.978 -- 35 C 1.547 33 C 1.325 70 H 0.968 35 6 C 3.984 -- 34 C 1.547 36 C 1.289 71 H 0.963 32 C 0.116 36 6 C 3.986 -- 35 C 1.289 31 C 1.241 27 C 1.224 37 6 C 3.983 -- 38 C 1.000 11 N 0.998 72 H 0.944 73 H 0.938 38 6 C 3.910 -- 39 C 1.660 37 C 1.000 74 H 0.949 2 Mo 0.143 39 6 C 3.962 -- 38 C 1.660 40 C 1.172 75 H 0.957 40 6 C 3.906 -- 41 N 1.305 49 C 1.176 39 C 1.172 41 7 N 3.013 -- 42 C 1.378 40 C 1.305 42 6 C 3.971 -- 43 N 1.497 41 N 1.378 76 H 0.954 43 7 N 2.953 -- 42 C 1.497 44 C 1.229 44 6 C 3.965 -- 45 C 1.301 49 C 1.257 43 N 1.229 45 6 C 3.967 -- 46 C 1.514 44 C 1.301 77 H 0.968 48 C 0.106 46 6 C 3.970 -- 45 C 1.514 47 C 1.357 78 H 0.969 47 6 C 3.971 -- 48 C 1.507 46 C 1.357 79 H 0.970 48 6 C 3.965 -- 47 C 1.507 49 C 1.322 80 H 0.961 45 C 0.106 49 6 C 3.976 -- 48 C 1.322 44 C 1.257 40 C 1.176 50 6 C 3.978 -- 51 C 1.014 3 N 0.986 81 H 0.940 82 H 0.920 51 6 C 3.959 -- 52 C 1.784 50 C 1.014 83 H 0.959 52 6 C 3.983 -- 51 C 1.784 53 C 1.118 84 H 0.957 53 6 C 3.954 -- 54 N 1.422 62 C 1.205 52 C 1.118 54 7 N 3.063 -- 53 C 1.422 55 C 1.348 55 6 C 3.962 -- 56 N 1.506 54 N 1.348 85 H 0.952 56 7 N 3.011 -- 55 C 1.506 57 C 1.263 57 6 C 3.974 -- 58 C 1.276 56 N 1.263 62 C 1.247 58 6 C 3.975 -- 59 C 1.545 57 C 1.276 86 H 0.968 61 C 0.113 59 6 C 3.981 -- 58 C 1.545 60 C 1.331 87 H 0.969 60 6 C 3.975 -- 61 C 1.536 59 C 1.331 88 H 0.969 61 6 C 3.977 -- 60 C 1.536 62 C 1.300 89 H 0.961 58 C 0.113 62 6 C 3.984 -- 61 C 1.300 57 C 1.247 53 C 1.205 63 1 H 0.995 -- 24 C 0.953 64 1 H 0.984 -- 24 C 0.890 65 1 H 0.985 -- 25 C 0.918 66 1 H 0.996 -- 26 C 0.958 67 1 H 0.999 -- 29 C 0.956 68 1 H 0.996 -- 32 C 0.966 69 1 H 0.995 -- 33 C 0.968 70 1 H 0.996 -- 34 C 0.968 71 1 H 0.998 -- 35 C 0.963 72 1 H 0.992 -- 37 C 0.944 73 1 H 0.993 -- 37 C 0.938 74 1 H 0.997 -- 38 C 0.949 75 1 H 0.998 -- 39 C 0.957 76 1 H 0.999 -- 42 C 0.954 77 1 H 0.998 -- 45 C 0.968 78 1 H 0.997 -- 46 C 0.969 79 1 H 0.998 -- 47 C 0.970 80 1 H 0.999 -- 48 C 0.961 81 1 H 0.994 -- 50 C 0.940 82 1 H 0.988 -- 50 C 0.920 83 1 H 0.995 -- 51 C 0.959 84 1 H 0.995 -- 52 C 0.957 85 1 H 0.998 -- 55 C 0.952 86 1 H 0.997 -- 58 C 0.968 87 1 H 0.997 -- 59 C 0.969 88 1 H 0.996 -- 60 C 0.969 89 1 H 0.998 -- 61 C 0.961 90 7 N 3.194 -- 91 H 0.958 92 H 0.934 93 H 0.859 2 Mo 0.323 91 1 H 0.972 -- 90 N 0.958 92 1 H 0.958 -- 90 N 0.934 93 1 H 0.921 -- 90 N 0.859 94 7 N 3.485 -- 95 N 2.223 2 Mo 1.120 95 7 N 2.828 -- 94 N 2.223 2 Mo 0.388 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 2.513 4.112 5.136 full: 2.565 4.600 5.407 19.184 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -68.763 -33.402 -16.643 -9.426 88.924 85.406 q+dip: -70.983 -39.317 -17.169 -12.729 101.971 88.152 full: -73.688 -39.175 -11.627 -17.534 96.666 85.314 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 788.7991419 center of mass at/Å : -4.4734256 1.4100456 5.3041568 moments of inertia/u·Å² : 0.6722904E+04 0.1069891E+05 0.1379711E+05 rotational constants/cm⁻¹ : 0.2507493E-02 0.1575640E-02 0.1221823E-02 * 96 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9616423 (max) 2 42 Mo 3 7 N 1.9341641 3 7 N 4 6 C 1.4505046 4 6 C 5 6 C 1.5313173 5 6 C 6 7 N 1.4683040 6 7 N 7 6 C 1.4613057 1 7 N 8 6 C 1.4392519 7 6 C 8 6 C 1.5403756 6 7 N 9 6 C 1.4656014 9 6 C 10 6 C 1.5301038 2 42 Mo 11 7 N 1.9306942 10 6 C 11 7 N 1.4384360 8 6 C 12 1 H 1.1034967 8 6 C 13 1 H 1.1018934 7 6 C 14 1 H 1.0921909 7 6 C 15 1 H 1.0994219 10 6 C 16 1 H 1.0987055 10 6 C 17 1 H 1.1044694 9 6 C 18 1 H 1.0928699 9 6 C 19 1 H 1.0972863 4 6 C 20 1 H 1.0967865 4 6 C 21 1 H 1.1054726 5 6 C 22 1 H 1.0927516 5 6 C 23 1 H 1.0980394 1 7 N 24 6 C 1.4456440 24 6 C 25 6 C 1.4918456 25 6 C 26 6 C 1.3343042 27 6 C 28 7 N 1.3260668 28 7 N 29 6 C 1.3294494 29 6 C 30 7 N 1.3026615 30 7 N 31 6 C 1.3532690 31 6 C 32 6 C 1.4089803 32 6 C 33 6 C 1.3677612 33 6 C 34 6 C 1.4030561 34 6 C 35 6 C 1.3690268 27 6 C 36 6 C 1.4258097 31 6 C 36 6 C 1.4234012 35 6 C 36 6 C 1.4081181 11 7 N 37 6 C 1.4359941 38 6 C 39 6 C 1.3553014 39 6 C 40 6 C 1.4331132 40 6 C 41 7 N 1.3515188 41 7 N 42 6 C 1.3261593 42 6 C 43 7 N 1.3036043 43 7 N 44 6 C 1.3625633 44 6 C 45 6 C 1.4039980 45 6 C 46 6 C 1.3721080 46 6 C 47 6 C 1.3962574 47 6 C 48 6 C 1.3746608 44 6 C 49 6 C 1.4201718 48 6 C 49 6 C 1.4028867 3 7 N 50 6 C 1.4531909 51 6 C 52 6 C 1.3415323 53 6 C 54 7 N 1.3251019 54 7 N 55 6 C 1.3293063 55 6 C 56 7 N 1.3037394 56 7 N 57 6 C 1.3534428 57 6 C 58 6 C 1.4087570 58 6 C 59 6 C 1.3679301 59 6 C 60 6 C 1.4010278 60 6 C 61 6 C 1.3703800 53 6 C 62 6 C 1.4340777 57 6 C 62 6 C 1.4227631 61 6 C 62 6 C 1.4072113 24 6 C 63 1 H 1.1002991 24 6 C 64 1 H 1.1091233 25 6 C 65 1 H 1.0801712 26 6 C 66 1 H 1.0797755 29 6 C 67 1 H 1.0845292 32 6 C 68 1 H 1.0784981 33 6 C 69 1 H 1.0795292 34 6 C 70 1 H 1.0794682 35 6 C 71 1 H 1.0784361 37 6 C 72 1 H 1.1071214 37 6 C 73 1 H 1.1016507 38 6 C 74 1 H 1.0854555 39 6 C 75 1 H 1.0812580 42 6 C 76 1 H 1.0893813 45 6 C 77 1 H 1.0792956 46 6 C 78 1 H 1.0796661 47 6 C 79 1 H 1.0798775 48 6 C 80 1 H 1.0798645 50 6 C 81 1 H 1.1026206 50 6 C 82 1 H 1.0899567 51 6 C 83 1 H 1.0846400 52 6 C 84 1 H 1.0810274 55 6 C 85 1 H 1.0812321 58 6 C 86 1 H 1.0789784 59 6 C 87 1 H 1.0792901 60 6 C 88 1 H 1.0792479 61 6 C 89 1 H 1.0787999 90 7 N 91 1 H 1.0143304 90 7 N 92 1 H 1.0121242 (min) 90 7 N 93 1 H 1.0282883 2 42 Mo 94 7 N 1.8252585 94 7 N 95 7 N 1.1415529 * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 39 1.0895533 1.1091233 1.0784361 6 C 6 C 28 1.4123670 1.5403756 1.3343042 1 H 7 N 3 1.0182476 1.0282883 1.0121242 6 C 7 N 21 1.3821483 1.4683040 1.3026615 7 N 7 N 1 1.1415529 1.1415529 1.1415529 7 N 42 Mo 4 1.9129398 1.9616423 1.8252585 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : -9.93 7.39 17.88 24.75 29.45 32.37 eigval : 35.98 44.61 48.83 52.86 59.70 61.56 eigval : 66.34 77.98 81.38 87.77 99.19 105.48 eigval : 112.57 115.51 130.08 132.88 141.25 147.49 eigval : 152.82 159.88 166.26 168.84 176.56 183.93 eigval : 185.80 191.07 193.91 196.51 205.27 222.99 eigval : 228.82 238.11 245.05 253.67 262.00 263.94 eigval : 276.95 286.03 300.74 308.11 310.86 328.88 eigval : 336.43 357.51 366.97 370.94 378.89 388.77 eigval : 391.85 392.69 400.61 403.76 406.92 421.53 eigval : 424.93 429.47 431.40 438.94 445.01 455.89 eigval : 463.73 477.75 485.04 489.49 497.36 498.26 eigval : 503.22 511.48 516.99 519.98 524.12 524.35 eigval : 537.30 546.39 554.58 557.67 574.20 582.53 eigval : 589.69 606.51 620.17 625.17 636.66 639.43 eigval : 642.34 648.20 725.45 730.85 744.30 750.48 eigval : 761.67 764.68 765.08 773.84 779.91 780.83 eigval : 785.70 790.67 799.89 804.57 805.01 805.99 eigval : 855.79 862.53 864.56 866.49 873.91 875.82 eigval : 880.22 888.66 889.85 891.20 901.42 905.02 eigval : 905.61 906.95 909.33 912.31 914.51 919.00 eigval : 922.95 926.07 928.33 948.45 954.07 974.01 eigval : 983.58 992.98 1009.00 1026.16 1028.41 1033.94 eigval : 1037.11 1043.06 1050.53 1057.97 1062.80 1069.75 eigval : 1073.44 1080.98 1082.00 1087.93 1096.34 1097.62 eigval : 1119.91 1124.40 1136.85 1144.68 1145.58 1146.92 eigval : 1157.22 1167.58 1176.43 1180.06 1181.32 1182.06 eigval : 1183.93 1196.57 1198.27 1206.26 1208.65 1210.75 eigval : 1211.09 1213.72 1218.88 1223.12 1225.01 1226.38 eigval : 1231.59 1235.31 1242.27 1244.39 1244.48 1251.13 eigval : 1256.37 1268.12 1275.90 1276.49 1282.27 1290.28 eigval : 1294.35 1295.61 1299.52 1310.74 1319.04 1325.71 eigval : 1328.58 1330.16 1332.76 1335.69 1338.44 1339.58 eigval : 1341.11 1347.52 1356.40 1366.19 1372.26 1382.33 eigval : 1388.38 1392.91 1403.19 1414.57 1418.51 1425.71 eigval : 1430.78 1433.11 1444.35 1448.21 1452.87 1459.47 eigval : 1461.26 1463.46 1468.72 1479.69 1481.79 1495.95 eigval : 1502.27 1517.29 1520.18 1523.34 1533.67 1538.76 eigval : 1542.99 1550.18 1572.51 1592.73 1598.67 1599.21 eigval : 1627.55 1651.34 2017.28 2740.05 2773.14 2788.90 eigval : 2791.84 2801.29 2824.17 2848.73 2850.79 2866.31 eigval : 2882.07 2890.36 2897.32 2905.75 2909.48 2962.54 eigval : 2967.87 2970.04 2973.20 2996.56 3009.70 3026.47 eigval : 3028.30 3059.43 3066.07 3072.50 3075.85 3079.61 eigval : 3081.02 3085.51 3086.09 3089.57 3090.06 3092.28 eigval : 3098.62 3098.85 3101.85 3105.72 3108.43 3109.13 eigval : 3162.08 3414.74 3449.91 reduced masses (amu) 1: 21.36 2: 15.90 3: 16.94 4: 17.13 5: 16.18 6: 23.40 7: 12.78 8: 12.43 9: 12.25 10: 12.01 11: 12.81 12: 13.65 13: 14.86 14: 11.28 15: 13.00 16: 13.17 17: 11.62 18: 14.73 19: 11.21 20: 18.23 21: 11.77 22: 17.80 23: 13.86 24: 13.86 25: 10.91 26: 12.58 27: 19.74 28: 11.62 29: 11.90 30: 19.40 31: 13.56 32: 11.54 33: 12.72 34: 10.41 35: 12.52 36: 12.87 37: 14.56 38: 12.67 39: 12.14 40: 12.23 41: 14.07 42: 11.91 43: 12.14 44: 16.15 45: 18.23 46: 11.48 47: 15.21 48: 12.77 49: 14.54 50: 14.22 51: 10.27 52: 12.83 53: 16.56 54: 11.79 55: 22.88 56: 11.18 57: 11.45 58: 10.48 59: 15.94 60: 8.70 61: 9.33 62: 10.52 63: 10.23 64: 10.21 65: 9.95 66: 9.87 67: 10.01 68: 10.64 69: 10.34 70: 10.49 71: 10.61 72: 11.13 73: 11.66 74: 12.79 75: 12.31 76: 16.24 77: 13.38 78: 13.86 79: 11.78 80: 15.98 81: 12.35 82: 13.86 83: 11.61 84: 12.04 85: 10.64 86: 9.83 87: 11.90 88: 6.81 89: 9.91 90: 17.70 91: 23.53 92: 11.12 93: 11.13 94: 10.55 95: 10.56 96: 10.67 97: 11.07 98: 10.88 99: 7.22 100: 7.45 101: 8.97 102: 9.26 103: 6.58 104: 5.51 105: 7.18 106: 10.00 107: 7.50 108: 8.97 109: 8.54 110: 8.67 111: 7.83 112: 11.38 113: 11.45 114: 11.03 115: 4.79 116: 4.18 117: 5.26 118: 3.77 119: 3.78 120: 3.52 121: 4.43 122: 11.61 123: 11.18 124: 9.75 125: 3.88 126: 8.96 127: 4.01 128: 4.20 129: 4.12 130: 3.35 131: 4.18 132: 3.29 133: 7.74 134: 3.38 135: 3.41 136: 7.96 137: 7.33 138: 8.01 139: 7.50 140: 3.69 141: 8.97 142: 10.07 143: 8.54 144: 8.90 145: 8.70 146: 8.58 147: 7.77 148: 7.47 149: 9.35 150: 6.49 151: 6.82 152: 7.96 153: 6.62 154: 9.57 155: 10.67 156: 9.35 157: 8.49 158: 6.65 159: 8.04 160: 5.13 161: 5.14 162: 5.05 163: 8.45 164: 6.72 165: 4.16 166: 3.33 167: 3.10 168: 2.75 169: 3.77 170: 4.61 171: 4.17 172: 6.44 173: 5.52 174: 6.55 175: 7.41 176: 7.75 177: 6.07 178: 5.85 179: 5.56 180: 5.92 181: 4.60 182: 4.16 183: 4.92 184: 4.51 185: 6.18 186: 4.60 187: 5.25 188: 4.46 189: 7.32 190: 7.74 191: 8.90 192: 4.84 193: 4.12 194: 6.49 195: 4.01 196: 5.24 197: 4.17 198: 6.09 199: 7.82 200: 8.87 201: 4.73 202: 8.56 203: 6.81 204: 7.74 205: 4.71 206: 9.44 207: 5.62 208: 7.57 209: 9.84 210: 9.93 211: 10.76 212: 7.20 213: 7.29 214: 1.97 215: 2.28 216: 9.41 217: 9.92 218: 9.89 219: 8.95 220: 1.98 221: 3.92 222: 1.92 223: 1.93 224: 11.19 225: 11.08 226: 1.91 227: 2.02 228: 1.83 229: 1.83 230: 10.76 231: 11.41 232: 11.44 233: 4.06 234: 11.08 235: 11.79 236: 10.70 237: 11.52 238: 11.48 239: 11.46 240: 11.46 241: 11.63 242: 11.64 243: 13.93 244: 1.72 245: 1.78 246: 1.76 247: 1.77 248: 1.91 249: 1.70 250: 1.58 251: 1.50 252: 1.67 253: 1.74 254: 1.63 255: 1.74 256: 1.74 257: 1.65 258: 1.74 259: 1.72 260: 1.73 261: 1.72 262: 1.73 263: 1.79 264: 1.77 265: 1.80 266: 1.78 267: 1.81 268: 1.82 269: 1.76 270: 1.81 271: 1.80 272: 1.75 273: 1.77 274: 1.86 275: 1.80 276: 1.82 277: 1.87 278: 1.89 279: 1.87 280: 1.90 281: 1.83 282: 1.88 283: 1.81 284: 1.63 285: 1.94 IR intensities (km·mol⁻¹) 1: 5.96 2: 10.22 3: 1.28 4: 5.59 5: 1.09 6: 1.04 7: 2.98 8: 7.79 9: 1.11 10: 2.70 11: 1.38 12: 0.83 13: 0.35 14: 15.92 15: 3.35 16: 4.91 17: 2.10 18: 1.78 19: 4.87 20: 14.97 21: 2.59 22: 1.55 23: 3.66 24: 34.44 25: 3.04 26: 7.09 27: 30.32 28: 41.11 29: 38.95 30: 8.49 31: 2.74 32: 10.81 33: 2.42 34: 8.96 35: 3.98 36: 2.68 37: 15.86 38: 6.98 39: 15.70 40: 2.29 41: 14.64 42: 4.28 43: 6.61 44: 10.08 45: 36.65 46: 7.58 47: 28.62 48: 1.74 49: 6.71 50: 4.00 51: 4.60 52: 18.13 53: 0.14 54: 2.93 55: 17.30 56: 7.85 57: 2.31 58: 20.01 59: 8.20 60: 66.05 61: 30.20 62: 0.47 63: 87.57 64:127.61 65: 97.41 66: 4.89 67: 21.65 68: 13.12 69: 7.76 70: 40.56 71: 92.91 72: 32.06 73: 29.20 74: 5.11 75: 32.03 76: 0.96 77: 5.20 78: 27.87 79: 94.70 80: 38.68 81: 29.99 82: 26.52 83: 9.16 84: 42.47 85: 26.52 86: 30.96 87: 16.66 88: 36.88 89: 1.31 90: 40.42 91: 82.73 92: 47.51 93:173.80 94: 1.76 95: 20.77 96: 42.37 97: 9.01 98: 15.66 99: 49.68 100: 4.32 101: 5.18 102: 29.71 103:102.28 104: 16.37 105: 34.53 106: 12.59 107: 5.57 108: 17.44 109: 28.17 110: 10.17 111: 27.89 112: 30.79 113: 10.14 114: 1.26 115: 7.76 116: 12.74 117: 10.89 118: 10.81 119: 2.97 120: 7.78 121: 9.04 122: 53.81 123: 84.69 124: 29.63 125: 6.23 126:133.95 127: 0.52 128: 5.84 129: 1.86 130: 3.06 131: 5.69 132: 0.72 133:161.93 134: 17.63 135: 4.72 136:162.32 137: 29.45 138: 73.92 139: 10.62 140: 22.14 141: 3.30 142: 3.49 143: 4.03 144: 1.97 145: 25.24 146: 41.37 147: 12.57 148: 9.53 149: 48.07 150: 12.93 151: 0.81 152: 37.57 153: 1.00 154: 39.82 155: 67.75 156: 28.00 157: 61.74 158: 38.61 159: 5.62 160: 25.12 161: 45.43 162: 4.47 163: 8.11 164: 14.65 165: 31.82 166: 48.48 167: 8.02 168: 16.96 169: 26.32 170:107.72 171: 6.52 172: 13.27 173:157.93 174: 18.70 175: 59.73 176:103.49 177: 57.50 178: 8.54 179: 30.00 180: 24.48 181: 21.68 182: 22.38 183: 14.63 184: 7.20 185: 24.97 186: 2.24 187: 57.77 188: 17.78 189: 61.38 190: 7.62 191: 0.58 192: 36.23 193: 31.01 194: 51.68 195: 46.09 196: 36.00 197: 55.37 198: 83.24 199:462.08 200: 4.14 201:112.42 202:****** 203:371.14 204:196.74 205:100.09 206:289.46 207: 26.11 208: 44.25 209: 36.11 210: 47.35 211: 55.58 212: 20.48 213: 16.34 214: 28.36 215: 26.99 216:****** 217: 90.70 218: 77.79 219:396.05 220: 6.57 221:328.35 222: 6.51 223: 11.84 224:312.72 225:****** 226: 0.88 227: 17.26 228: 11.23 229: 41.97 230:260.64 231: 21.60 232:127.42 233:****** 234:309.11 235:635.72 236:728.10 237: 61.85 238:167.67 239: 4.88 240: 16.11 241:136.76 242:169.80 243:116.98 244: 24.64 245:102.45 246: 29.58 247:270.41 248: 64.13 249:116.00 250:138.72 251:149.50 252: 94.57 253:114.15 254:215.07 255: 69.42 256:317.73 257:146.61 258:368.57 259: 15.42 260: 38.40 261: 15.41 262: 18.58 263: 42.77 264: 51.96 265: 82.93 266: 10.17 267: 38.70 268: 48.73 269: 28.24 270: 24.39 271: 30.00 272: 8.74 273: 5.69 274:120.65 275: 31.13 276: 45.46 277:137.31 278:167.57 279:218.67 280:305.41 281: 40.64 282:356.45 283: 88.10 284: 30.62 285:364.80 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 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 9.9259204758678710 ................................................... : SETUP : :.................................................: : # frequencies 279 : : # 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 9.93 -2.39290 ( 0.16%) -1.53549 ( 99.84%) -1.53682 2 7.39 -2.56747 ( 0.05%) -1.62277 ( 99.95%) -1.62322 3 17.88 -2.04445 ( 1.61%) -1.36122 ( 98.39%) -1.37221 4 24.75 -1.85190 ( 5.66%) -1.26487 ( 94.34%) -1.29811 5 29.45 -1.74893 ( 10.75%) -1.21332 ( 89.25%) -1.27087 6 32.37 -1.69299 ( 14.95%) -1.18529 ( 85.05%) -1.26119 7 35.98 -1.63058 ( 21.14%) -1.15402 ( 78.86%) -1.25478 8 44.61 -1.50362 ( 38.78%) -1.09034 ( 61.22%) -1.25062 9 48.83 -1.45024 ( 47.64%) -1.06354 ( 52.36%) -1.24776 10 52.86 -1.40347 ( 55.55%) -1.04004 ( 44.45%) -1.24191 11 59.70 -1.33187 ( 67.02%) -1.00402 ( 32.98%) -1.22375 12 61.56 -1.31380 ( 69.68%) -0.99492 ( 30.32%) -1.21711 13 66.34 -1.26989 ( 75.60%) -0.97279 ( 24.40%) -1.19739 14 77.98 -1.17507 ( 85.54%) -0.92490 ( 14.46%) -1.13889 15 81.38 -1.15002 ( 87.53%) -0.91223 ( 12.47%) -1.12037 16 87.77 -1.10586 ( 90.47%) -0.88983 ( 9.53%) -1.08528 17 99.19 -1.03463 ( 93.93%) -0.85362 ( 6.07%) -1.02365 18 105.48 -0.99894 ( 95.19%) -0.83541 ( 4.81%) -0.99108 19 112.57 -0.96128 ( 96.25%) -0.81614 ( 3.75%) -0.95584 20 115.51 -0.94636 ( 96.61%) -0.80849 ( 3.39%) -0.94169 21 130.08 -0.87801 ( 97.86%) -0.77330 ( 2.14%) -0.87578 22 132.88 -0.86580 ( 98.03%) -0.76699 ( 1.97%) -0.86386 23 141.25 -0.83091 ( 98.45%) -0.74890 ( 1.55%) -0.82964 24 147.49 -0.80632 ( 98.70%) -0.73610 ( 1.30%) -0.80540 25 152.82 -0.78616 ( 98.87%) -0.72557 ( 1.13%) -0.78547 26 159.88 -0.76063 ( 99.05%) -0.71219 ( 0.95%) -0.76017 27 166.26 -0.73863 ( 99.19%) -0.70061 ( 0.81%) -0.73833 28 168.84 -0.72998 ( 99.24%) -0.69605 ( 0.76%) -0.72972 29 176.56 -0.70496 ( 99.36%) -0.68279 ( 0.64%) -0.70482 30 183.93 -0.68220 ( 99.46%) -0.67068 ( 0.54%) -0.68214 31 185.80 -0.67660 ( 99.48%) -0.66769 ( 0.52%) -0.67655 32 191.07 -0.66112 ( 99.53%) -0.65940 ( 0.47%) -0.66111 33 193.91 -0.65299 ( 99.56%) -0.65503 ( 0.44%) -0.65300 34 196.51 -0.64566 ( 99.58%) -0.65109 ( 0.42%) -0.64568 35 205.27 -0.62174 ( 99.65%) -0.63816 ( 0.35%) -0.62180 36 222.99 -0.57683 ( 99.75%) -0.61364 ( 0.25%) -0.57692 37 228.82 -0.56296 ( 99.77%) -0.60599 ( 0.23%) -0.56306 38 238.11 -0.54173 ( 99.81%) -0.59421 ( 0.19%) -0.54184 39 245.05 -0.52652 ( 99.83%) -0.58570 ( 0.17%) -0.52662 40 253.67 -0.50832 ( 99.85%) -0.57544 ( 0.15%) -0.50842 41 262.00 -0.49147 ( 99.87%) -0.56587 ( 0.13%) -0.49157 42 263.94 -0.48764 ( 99.87%) -0.56369 ( 0.13%) -0.48774 43 276.95 -0.46286 ( 99.89%) -0.54944 ( 0.11%) -0.46295 44 286.03 -0.44643 ( 99.91%) -0.53988 ( 0.09%) -0.44652 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.213E+23 28996.041 177.517 181.550 ROT 0.761E+08 888.752 2.981 39.045 INT 0.162E+31 29884.793 180.498 220.595 TR 0.214E+29 1481.254 4.968 45.854 TOT 31366.0473 185.4663 266.4488 1114.8218 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.499850E-01 0.791274E+00 0.126598E+00 0.664675E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -144.457355199814 Eh :: ::.................................................:: :: total energy -145.122030659628 Eh :: :: zero point energy 0.741288910703 Eh :: :: G(RRHO) w/o ZPVE -0.076613450890 Eh :: :: G(RRHO) contrib. 0.664675459814 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 -145.122030659628 Eh | | TOTAL ENTHALPY -144.330756770822 Eh | | TOTAL FREE ENERGY -144.457355199814 Eh | | GRADIENT NORM 0.000445353955 Eh/α | | HOMO-LUMO GAP 0.156312055692 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:34:43.634 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 44.260 sec * cpu-time: 0 d, 0 h, 8 min, 42.686 sec * ratio c/w: 11.809 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.336 sec * cpu-time: 0 d, 0 h, 0 min, 3.954 sec * ratio c/w: 11.762 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 20.219 sec * cpu-time: 0 d, 0 h, 4 min, 2.454 sec * ratio c/w: 11.991 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 23.443 sec * cpu-time: 0 d, 0 h, 4 min, 33.729 sec * ratio c/w: 11.676 speedup