----------------------------------------------------------- | ===================== | | 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 12:32:53.327 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node314 coordinate file : orca.xyz omp threads : 12 molecular fragmentation (1/2 indicates fragments): 111111111111112121111111111111111111111111111111111111111111111111111111 11111111111111111111111111111111111111222211 # atoms in fragment 1/2: 110 6 fragment masses (1/2) : 783.25 19.05 CMA distance (Bohr) : 3.384 constraining FC (au) : 0.0500 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 281 : : # atomic orbitals 277 : : # shells 167 : : # electrons 275 : : 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 -148.5462338 -0.148546E+03 0.500E+00 1.06 0.0 T 2 -146.3642842 0.218195E+01 0.608E+00 0.69 1.0 T 3 -150.0557092 -0.369142E+01 0.213E+00 0.21 1.0 T 4 -149.8488382 0.206871E+00 0.210E+00 1.04 1.0 T 5 -149.9250504 -0.762122E-01 0.239E+00 0.15 1.0 T 6 -150.0676121 -0.142562E+00 0.133E+00 0.15 1.0 T 7 -149.9397570 0.127855E+00 0.216E+00 0.64 1.0 T 8 -150.0283793 -0.886223E-01 0.150E+00 0.42 1.0 T 9 -150.1280869 -0.997075E-01 0.926E-01 0.15 1.0 T 10 -150.1748058 -0.467190E-01 0.482E-01 0.20 1.0 T 11 -150.1889052 -0.140994E-01 0.174E-01 0.21 1.0 T 12 -150.1872165 0.168870E-02 0.230E-01 0.21 1.0 T 13 -150.1857041 0.151241E-02 0.261E-01 0.23 1.0 T 14 -150.1910712 -0.536709E-02 0.426E-02 0.21 1.0 T 15 -150.1911111 -0.398990E-04 0.127E-02 0.22 1.0 T 16 -150.1910363 0.747323E-04 0.326E-02 0.21 1.0 T 17 -150.1911136 -0.772538E-04 0.996E-03 0.21 1.0 T 18 -150.1911138 -0.181068E-06 0.947E-03 0.21 1.0 T 19 -150.1911194 -0.567481E-05 0.256E-03 0.21 3.6 T 20 -150.1911196 -0.190430E-06 0.201E-03 0.21 4.6 T 21 -150.1911197 -0.518566E-07 0.918E-04 0.21 10.1 T 22 -150.1911196 0.381953E-07 0.100E-03 0.21 9.3 T 23 -150.1911197 -0.294554E-07 0.669E-04 0.21 13.9 T *** convergence criteria satisfied after 23 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0557812 -28.7293 ... ... ... ... 132 2.0000 -0.3469901 -9.4421 133 2.0000 -0.3263370 -8.8801 134 2.0000 -0.3186165 -8.6700 135 2.0000 -0.3006833 -8.1820 136 2.0000 -0.2998450 -8.1592 137 1.6202 -0.2677067 -7.2847 138 1.3615 -0.2667353 -7.2582 (HOMO) 139 0.0183 -0.2588522 -7.0437 (LUMO) 140 -0.2146931 -5.8421 141 -0.1721625 -4.6848 142 -0.1688126 -4.5936 143 -0.1648042 -4.4846 ... ... ... 277 2.2340705 60.7922 ------------------------------------------------------------- HL-Gap 0.0078831 Eh 0.2145 eV Fermi-level -0.2649329 Eh -7.2092 eV SCC (total) 0 d, 0 h, 0 min, 0.409 sec SCC setup ... 0 min, 0.004 sec ( 1.055%) Dispersion ... 0 min, 0.004 sec ( 0.966%) classical contributions ... 0 min, 0.000 sec ( 0.071%) integral evaluation ... 0 min, 0.014 sec ( 3.454%) iterations ... 0 min, 0.318 sec ( 77.606%) molecular gradient ... 0 min, 0.067 sec ( 16.433%) printout ... 0 min, 0.002 sec ( 0.402%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -148.550101263982 Eh :: :: total w/o Gsasa/hb -148.511858402690 Eh :: :: gradient norm 0.092284577577 Eh/a0 :: :: HOMO-LUMO gap 0.214510584413 eV :: ::.................................................:: :: SCC energy -150.191119668764 Eh :: :: -> isotropic ES 0.132366903954 Eh :: :: -> anisotropic ES 0.035137772856 Eh :: :: -> anisotropic XC 0.083971854771 Eh :: :: -> dispersion -0.163337705227 Eh :: :: -> Gsolv -0.047510917467 Eh :: :: -> Gelec -0.009268056176 Eh :: :: -> Gsasa -0.042766741163 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.629760916523 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000331 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 348 : : ANC micro-cycles 20 : : degrees of freedom 342 : :.................................................: : 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 1.2967679119051946E-002 Lowest eigenvalues of input Hessian 0.010000 0.011525 0.012790 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.012991 0.013089 0.013105 0.013318 0.013426 0.013511 0.013601 0.013743 0.013880 Highest eigenvalues 1.358382 1.362199 1.377548 1.385784 1.468424 1.660013 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -150.1911197 -0.150191E+03 0.502E-04 0.21 0.0 T 2 -150.1911121 0.758006E-05 0.969E-03 0.22 1.0 T 3 -150.1911197 -0.759937E-05 0.288E-04 0.21 32.2 T 4 -150.1911197 -0.220012E-09 0.176E-04 0.21 52.8 T 5 -150.1911197 0.210028E-08 0.181E-04 0.21 51.2 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.067 sec * total energy : -148.5501013 Eh change -0.2207199E-07 Eh gradient norm : 0.0922869 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3947060 α lambda -0.2237468E-01 maximum displ.: 0.1019148 α in ANC's #2, #178, #139, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -150.2554526 -0.150255E+03 0.113E+00 0.24 0.0 T 2 -149.9278967 0.327556E+00 0.503E+00 0.09 1.0 T 3 -150.0597177 -0.131821E+00 0.178E+00 0.42 1.0 T 4 -150.2598080 -0.200090E+00 0.377E-01 0.21 1.0 T 5 -150.2645903 -0.478226E-02 0.311E-01 0.22 1.0 T 6 -150.2450090 0.195813E-01 0.548E-01 0.23 1.0 T 7 -150.2657767 -0.207677E-01 0.162E-01 0.22 1.0 T 8 -150.2613128 0.446393E-02 0.241E-01 0.21 1.0 T 9 -150.2638881 -0.257531E-02 0.167E-01 0.22 1.0 T 10 -150.2659458 -0.205775E-02 0.365E-02 0.22 1.0 T 11 -150.2659331 0.127074E-04 0.405E-02 0.22 1.0 T 12 -150.2660259 -0.927772E-04 0.177E-02 0.22 1.0 T 13 -150.2660035 0.223720E-04 0.204E-02 0.22 1.0 T 14 -150.2660382 -0.346456E-04 0.276E-03 0.22 3.4 T 15 -150.2660348 0.335797E-05 0.755E-03 0.22 1.2 T 16 -150.2660380 -0.315558E-05 0.330E-03 0.22 2.8 T 17 -150.2660385 -0.569710E-06 0.118E-03 0.22 7.9 T 18 -150.2660386 -0.844679E-07 0.295E-04 0.22 31.4 T 19 -150.2660386 0.992588E-08 0.430E-04 0.22 21.6 T SCC iter. ... 0 min, 0.259 sec gradient ... 0 min, 0.067 sec * total energy : -148.5638937 Eh change -0.1379238E-01 Eh gradient norm : 0.0429237 Eh/α predicted -0.1293289E-01 ( -6.23%) displ. norm : 0.4358953 α lambda -0.9724440E-02 maximum displ.: 0.1402807 α in ANC's #40, #34, #2, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -150.3100952 -0.150310E+03 0.262E-01 0.36 0.0 T 2 -150.1130756 0.197020E+00 0.166E+00 0.48 1.0 T 3 -150.3018565 -0.188781E+00 0.441E-01 0.31 1.0 T 4 -150.3127781 -0.109217E-01 0.341E-01 0.32 1.0 T 5 -150.3143209 -0.154277E-02 0.158E-01 0.33 1.0 T 6 -150.3119659 0.235503E-02 0.225E-01 0.34 1.0 T 7 -150.3139278 -0.196194E-02 0.167E-01 0.33 1.0 T 8 -150.3150172 -0.108936E-02 0.790E-02 0.33 1.0 T 9 -150.3153116 -0.294386E-03 0.106E-02 0.33 1.0 T 10 -150.3153101 0.143414E-05 0.111E-02 0.33 1.0 T 11 -150.3153134 -0.322889E-05 0.787E-03 0.33 1.2 T 12 -150.3153116 0.175066E-05 0.106E-02 0.33 1.0 T 13 -150.3153154 -0.378463E-05 0.452E-03 0.33 2.1 T 14 -150.3152849 0.304995E-04 0.229E-02 0.33 1.0 T 15 -150.3153159 -0.310089E-04 0.551E-03 0.33 1.7 T 16 -150.3153171 -0.115627E-05 0.612E-04 0.33 15.2 T 17 -150.3153171 0.739317E-08 0.778E-04 0.33 11.9 T 18 -150.3153171 -0.252248E-07 0.242E-04 0.33 38.4 T SCC iter. ... 0 min, 0.244 sec gradient ... 0 min, 0.066 sec * total energy : -148.5697395 Eh change -0.5845789E-02 Eh gradient norm : 0.0272775 Eh/α predicted -0.5786065E-02 ( -1.02%) displ. norm : 0.3326856 α lambda -0.3271663E-02 maximum displ.: 0.1002584 α in ANC's #40, #30, #49, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -150.3213450 -0.150321E+03 0.203E-01 0.42 0.0 T 2 -150.3094351 0.119099E-01 0.824E-01 0.38 1.0 T 3 -150.2925349 0.169002E-01 0.605E-01 0.36 1.0 T 4 -150.3208069 -0.282720E-01 0.185E-01 0.39 1.0 T 5 -150.3219916 -0.118473E-02 0.520E-02 0.40 1.0 T 6 -150.3210060 0.985582E-03 0.126E-01 0.40 1.0 T 7 -150.3221778 -0.117180E-02 0.272E-02 0.40 1.0 T 8 -150.3221134 0.644348E-04 0.486E-02 0.40 1.0 T 9 -150.3221768 -0.633665E-04 0.272E-02 0.40 1.0 T 10 -150.3222114 -0.346630E-04 0.417E-03 0.40 2.2 T 11 -150.3222116 -0.218141E-06 0.403E-03 0.40 2.3 T 12 -150.3222118 -0.147701E-06 0.226E-03 0.40 4.1 T 13 -150.3222120 -0.221228E-06 0.136E-03 0.40 6.8 T 14 -150.3222120 0.110931E-07 0.109E-03 0.40 8.5 T 15 -150.3222120 0.440452E-07 0.131E-03 0.40 7.1 T 16 -150.3222121 -0.990367E-07 0.494E-04 0.40 18.8 T 17 -150.3222121 0.316808E-08 0.401E-04 0.40 23.2 T SCC iter. ... 0 min, 0.229 sec gradient ... 0 min, 0.067 sec * total energy : -148.5721168 Eh change -0.2377391E-02 Eh gradient norm : 0.0238532 Eh/α predicted -0.1816904E-02 ( -23.58%) displ. norm : 0.4161280 α lambda -0.2868982E-02 maximum displ.: 0.1378594 α in ANC's #40, #45, #30, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -150.3118408 -0.150312E+03 0.237E-01 0.48 0.0 T 2 -150.1674018 0.144439E+00 0.166E+00 0.39 1.0 T 3 -150.2898386 -0.122437E+00 0.546E-01 0.43 1.0 T 4 -150.3132264 -0.233878E-01 0.108E-01 0.47 1.0 T 5 -150.3126737 0.552710E-03 0.115E-01 0.48 1.0 T 6 -150.3132891 -0.615381E-03 0.786E-02 0.47 1.0 T 7 -150.3129756 0.313466E-03 0.893E-02 0.46 1.0 T 8 -150.3135485 -0.572863E-03 0.228E-02 0.47 1.0 T 9 -150.3135485 0.161804E-07 0.232E-02 0.47 1.0 T 10 -150.3135752 -0.267237E-04 0.879E-03 0.47 1.1 T 11 -150.3135808 -0.558328E-05 0.209E-03 0.47 4.4 T 12 -150.3135806 0.156525E-06 0.249E-03 0.47 3.7 T 13 -150.3135804 0.187829E-06 0.268E-03 0.47 3.5 T 14 -150.3135808 -0.430268E-06 0.879E-04 0.47 10.6 T 15 -150.3135809 -0.381280E-07 0.675E-04 0.47 13.8 T SCC iter. ... 0 min, 0.204 sec gradient ... 0 min, 0.066 sec * total energy : -148.5741221 Eh change -0.2005301E-02 Eh gradient norm : 0.0216176 Eh/α predicted -0.1682892E-02 ( -16.08%) displ. norm : 0.4003955 α lambda -0.2066460E-02 maximum displ.: 0.1120668 α in ANC's #30, #40, #45, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -150.3008673 -0.150301E+03 0.326E-01 0.50 0.0 T 2 -150.0778672 0.223000E+00 0.199E+00 0.37 1.0 T 3 -150.3029789 -0.225112E+00 0.254E-01 0.49 1.0 T 4 -150.3051670 -0.218807E-02 0.155E-01 0.51 1.0 T 5 -150.3030290 0.213793E-02 0.205E-01 0.52 1.0 T 6 -150.3031505 -0.121439E-03 0.221E-01 0.49 1.0 T 7 -150.3054980 -0.234749E-02 0.717E-02 0.50 1.0 T 8 -150.3057040 -0.206053E-03 0.171E-02 0.51 1.0 T 9 -150.3057100 -0.593968E-05 0.149E-02 0.50 1.0 T 10 -150.3057219 -0.119726E-04 0.469E-03 0.50 2.0 T 11 -150.3057221 -0.182387E-06 0.189E-03 0.50 4.9 T 12 -150.3057219 0.164453E-06 0.504E-03 0.50 1.8 T 13 -150.3057220 -0.442187E-07 0.247E-03 0.50 3.8 T 14 -150.3057221 -0.926772E-07 0.210E-03 0.50 4.4 T 15 -150.3057222 -0.121258E-06 0.980E-04 0.50 9.5 T 16 -150.3057222 -0.136050E-07 0.334E-04 0.50 27.8 T SCC iter. ... 0 min, 0.217 sec gradient ... 0 min, 0.067 sec * total energy : -148.5755489 Eh change -0.1426711E-02 Eh gradient norm : 0.0150890 Eh/α predicted -0.1198879E-02 ( -15.97%) displ. norm : 0.4883443 α lambda -0.2106162E-02 maximum displ.: 0.1439790 α in ANC's #45, #40, #7, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -150.2885059 -0.150289E+03 0.384E-01 0.54 0.0 T 2 -150.0237254 0.264780E+00 0.211E+00 0.37 1.0 T 3 -150.2961430 -0.272418E+00 0.199E-01 0.53 1.0 T 4 -150.2963023 -0.159290E-03 0.158E-01 0.53 1.0 T 5 -150.2944893 0.181298E-02 0.178E-01 0.53 1.0 T 6 -150.2947338 -0.244465E-03 0.212E-01 0.54 1.0 T 7 -150.2951896 -0.455837E-03 0.141E-01 0.54 1.0 T 8 -150.2966203 -0.143069E-02 0.592E-02 0.53 1.0 T 9 -150.2965872 0.331071E-04 0.504E-02 0.53 1.0 T 10 -150.2966870 -0.998100E-04 0.430E-03 0.53 2.2 T 11 -150.2966868 0.167339E-06 0.316E-03 0.53 2.9 T 12 -150.2966865 0.281926E-06 0.448E-03 0.53 2.1 T 13 -150.2966874 -0.831629E-06 0.902E-04 0.53 10.3 T 14 -150.2966874 0.149847E-07 0.903E-04 0.53 10.3 T SCC iter. ... 0 min, 0.190 sec gradient ... 0 min, 0.067 sec * total energy : -148.5763902 Eh change -0.8413471E-03 Eh gradient norm : 0.0359169 Eh/α predicted -0.1304230E-02 ( 55.02%) displ. norm : 0.3160418 α lambda -0.2644869E-02 maximum displ.: 0.0845757 α in ANC's #2, #45, #7, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -150.2960640 -0.150296E+03 0.403E-01 0.56 0.0 T 2 -150.0061306 0.289933E+00 0.222E+00 0.35 1.0 T 3 -150.2964925 -0.290362E+00 0.368E-01 0.54 1.0 T 4 -150.2992834 -0.279089E-02 0.299E-01 0.55 1.0 T 5 -150.3048723 -0.558887E-02 0.137E-01 0.55 1.0 T 6 -150.3063547 -0.148236E-02 0.464E-02 0.55 1.0 T 7 -150.3064011 -0.464044E-04 0.278E-02 0.55 1.0 T 8 -150.3063472 0.538818E-04 0.560E-02 0.55 1.0 T 9 -150.3064070 -0.598128E-04 0.344E-02 0.55 1.0 T 10 -150.3064550 -0.480525E-04 0.549E-03 0.55 1.7 T 11 -150.3064518 0.320059E-05 0.117E-02 0.55 1.0 T 12 -150.3064558 -0.392622E-05 0.283E-03 0.55 3.3 T 13 -150.3064559 -0.990900E-07 0.161E-03 0.55 5.8 T 14 -150.3064560 -0.916775E-07 0.111E-03 0.55 8.3 T 15 -150.3064560 -0.350584E-07 0.808E-04 0.55 11.5 T 16 -150.3064560 -0.103275E-07 0.513E-04 0.55 18.1 T SCC iter. ... 0 min, 0.217 sec gradient ... 0 min, 0.066 sec * total energy : -148.5779656 Eh change -0.1575413E-02 Eh gradient norm : 0.0183497 Eh/α predicted -0.1454524E-02 ( -7.67%) displ. norm : 0.3574199 α lambda -0.1703244E-02 maximum displ.: 0.1006037 α in ANC's #7, #45, #40, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -150.3062512 -0.150306E+03 0.433E-01 0.62 0.0 T 2 -150.0142687 0.291982E+00 0.232E+00 0.35 1.0 T 3 -150.3147745 -0.300506E+00 0.167E-01 0.57 1.0 T 4 -150.3153235 -0.548989E-03 0.245E-01 0.59 1.0 T 5 -150.3148036 0.519877E-03 0.148E-01 0.59 1.0 T 6 -150.3164854 -0.168174E-02 0.643E-02 0.58 1.0 T 7 -150.3163884 0.969475E-04 0.650E-02 0.58 1.0 T 8 -150.3165984 -0.209935E-03 0.267E-02 0.58 1.0 T 9 -150.3165510 0.473563E-04 0.421E-02 0.58 1.0 T 10 -150.3166061 -0.551201E-04 0.429E-03 0.58 2.2 T 11 -150.3166062 -0.625999E-07 0.467E-03 0.58 2.0 T 12 -150.3166063 -0.623054E-07 0.304E-03 0.58 3.1 T 13 -150.3166064 -0.142633E-06 0.157E-03 0.58 5.9 T 14 -150.3166064 0.664252E-08 0.162E-03 0.58 5.7 T 15 -150.3166065 -0.811226E-07 0.836E-04 0.58 11.1 T 16 -150.3166065 -0.290304E-07 0.785E-04 0.58 11.8 T SCC iter. ... 0 min, 0.219 sec gradient ... 0 min, 0.067 sec * total energy : -148.5793818 Eh change -0.1416212E-02 Eh gradient norm : 0.0168157 Eh/α predicted -0.9604165E-03 ( -32.18%) displ. norm : 0.6029979 α lambda -0.2603995E-02 maximum displ.: 0.1870524 α in ANC's #7, #45, #3, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -150.3081243 -0.150308E+03 0.695E-01 0.77 0.0 T 2 -149.9225912 0.385533E+00 0.311E+00 0.35 1.0 T 3 -150.3259154 -0.403324E+00 0.275E-01 0.65 1.0 T 4 -150.3261520 -0.236616E-03 0.335E-01 0.65 1.0 T 5 -150.3253833 0.768724E-03 0.145E-01 0.65 1.0 T 6 -150.3241044 0.127887E-02 0.306E-01 0.60 1.0 T 7 -150.3269782 -0.287375E-02 0.553E-02 0.63 1.0 T 8 -150.3270139 -0.357072E-04 0.446E-02 0.63 1.0 T 9 -150.3269487 0.652075E-04 0.603E-02 0.63 1.0 T 10 -150.3270316 -0.829888E-04 0.130E-02 0.63 1.0 T 11 -150.3270326 -0.935408E-06 0.776E-03 0.63 1.2 T 12 -150.3270332 -0.638446E-06 0.606E-03 0.63 1.5 T 13 -150.3270337 -0.473703E-06 0.323E-03 0.63 2.9 T 14 -150.3270341 -0.413327E-06 0.176E-03 0.63 5.3 T 15 -150.3270341 0.301532E-07 0.198E-03 0.63 4.7 T 16 -150.3270342 -0.169124E-06 0.102E-03 0.63 9.1 T 17 -150.3270343 -0.793611E-08 0.658E-04 0.63 14.1 T 18 -150.3270343 -0.105286E-07 0.137E-04 0.63 67.7 T SCC iter. ... 0 min, 0.245 sec gradient ... 0 min, 0.067 sec * total energy : -148.5813502 Eh change -0.1968358E-02 Eh gradient norm : 0.0224896 Eh/α predicted -0.1775434E-02 ( -9.80%) displ. norm : 0.5054827 α lambda -0.2265376E-02 maximum displ.: 0.1611618 α in ANC's #7, #3, #15, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -150.3255963 -0.150326E+03 0.571E-01 0.85 0.0 T 2 -150.0163100 0.309286E+00 0.273E+00 0.35 1.0 T 3 -150.3366362 -0.320326E+00 0.382E-01 0.71 1.0 T 4 -150.3378924 -0.125622E-02 0.332E-01 0.70 1.0 T 5 -150.3358975 0.199495E-02 0.192E-01 0.72 1.0 T 6 -150.3384879 -0.259039E-02 0.172E-01 0.67 1.0 T 7 -150.3387968 -0.308924E-03 0.636E-02 0.66 1.0 T 8 -150.3386583 0.138502E-03 0.690E-02 0.67 1.0 T 9 -150.3388254 -0.167120E-03 0.330E-02 0.66 1.0 T 10 -150.3388328 -0.738928E-05 0.200E-02 0.66 1.0 T 11 -150.3388410 -0.817629E-05 0.873E-03 0.66 1.1 T 12 -150.3388449 -0.391867E-05 0.450E-03 0.66 2.1 T 13 -150.3388453 -0.432567E-06 0.237E-03 0.66 3.9 T 14 -150.3388451 0.206713E-06 0.337E-03 0.65 2.8 T 15 -150.3388450 0.158059E-06 0.353E-03 0.65 2.6 T 16 -150.3388455 -0.570211E-06 0.172E-03 0.66 5.4 T 17 -150.3388457 -0.146141E-06 0.766E-04 0.66 12.1 T 18 -150.3388457 -0.284026E-07 0.284E-04 0.66 32.7 T SCC iter. ... 0 min, 0.246 sec gradient ... 0 min, 0.067 sec * total energy : -148.5829787 Eh change -0.1628537E-02 Eh gradient norm : 0.0219464 Eh/α predicted -0.1422107E-02 ( -12.68%) displ. norm : 0.6049754 α lambda -0.2253862E-02 maximum displ.: 0.2128068 α in ANC's #7, #3, #15, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -150.3256313 -0.150326E+03 0.417E-01 0.92 0.0 T 2 -150.2237231 0.101908E+00 0.151E+00 0.41 1.0 T 3 -150.3296554 -0.105932E+00 0.635E-01 0.79 1.0 T 4 -150.3317140 -0.205858E-02 0.223E-01 0.79 1.0 T 5 -150.3306568 0.105723E-02 0.213E-01 0.81 1.0 T 6 -150.3322885 -0.163175E-02 0.116E-01 0.75 1.0 T 7 -150.3327112 -0.422741E-03 0.506E-02 0.73 1.0 T 8 -150.3327409 -0.296399E-04 0.394E-02 0.72 1.0 T 9 -150.3326758 0.651132E-04 0.459E-02 0.73 1.0 T 10 -150.3327462 -0.703976E-04 0.174E-02 0.72 1.0 T 11 -150.3327545 -0.834737E-05 0.113E-02 0.72 1.0 T 12 -150.3327606 -0.603866E-05 0.581E-03 0.72 1.6 T 13 -150.3327621 -0.149581E-05 0.280E-03 0.72 3.3 T 14 -150.3327624 -0.352687E-06 0.121E-03 0.72 7.7 T 15 -150.3327624 0.525843E-07 0.161E-03 0.72 5.8 T 16 -150.3327624 -0.805498E-07 0.102E-03 0.72 9.1 T 17 -150.3327625 -0.641483E-07 0.448E-04 0.72 20.7 T 18 -150.3327625 -0.522056E-08 0.190E-04 0.72 48.8 T SCC iter. ... 0 min, 0.244 sec gradient ... 0 min, 0.067 sec * total energy : -148.5845129 Eh change -0.1534130E-02 Eh gradient norm : 0.0262420 Eh/α predicted -0.1539384E-02 ( 0.34%) displ. norm : 0.4631162 α lambda -0.3691281E-02 maximum displ.: 0.1465743 α in ANC's #7, #15, #3, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -150.3274611 -0.150327E+03 0.310E-01 1.01 0.0 T 2 -150.3106476 0.168135E-01 0.126E+00 0.56 1.0 T 3 -150.3291363 -0.184887E-01 0.314E-01 0.69 1.0 T 4 -150.3308440 -0.170762E-02 0.143E-01 0.86 1.0 T 5 -150.3312210 -0.377044E-03 0.759E-02 0.84 1.0 T 6 -150.3314591 -0.238080E-03 0.320E-02 0.81 1.0 T 7 -150.3314353 0.237853E-04 0.750E-02 0.79 1.0 T 8 -150.3314530 -0.176684E-04 0.252E-02 0.80 1.0 T 9 -150.3314671 -0.140906E-04 0.130E-02 0.80 1.0 T 10 -150.3314713 -0.423296E-05 0.858E-03 0.80 1.1 T 11 -150.3314724 -0.105893E-05 0.358E-03 0.80 2.6 T 12 -150.3314729 -0.565912E-06 0.149E-03 0.80 6.2 T 13 -150.3314730 -0.878494E-07 0.913E-04 0.80 10.2 T 14 -150.3314730 -0.735858E-08 0.868E-04 0.80 10.7 T SCC iter. ... 0 min, 0.192 sec gradient ... 0 min, 0.066 sec * total energy : -148.5865341 Eh change -0.2021251E-02 Eh gradient norm : 0.0222728 Eh/α predicted -0.2241490E-02 ( 10.90%) displ. norm : 0.4094764 α lambda -0.1741039E-02 maximum displ.: 0.1322844 α in ANC's #15, #7, #3, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -150.3275445 -0.150328E+03 0.256E-01 0.91 0.0 T 2 -150.3193148 0.822969E-02 0.121E+00 0.70 1.0 T 3 -150.3281288 -0.881393E-02 0.213E-01 0.75 1.0 T 4 -150.3298465 -0.171774E-02 0.102E-01 0.85 1.0 T 5 -150.3297183 0.128234E-03 0.138E-01 0.85 1.0 T 6 -150.3299308 -0.212521E-03 0.257E-02 0.82 1.0 T 7 -150.3299351 -0.426984E-05 0.256E-02 0.83 1.0 T 8 -150.3299400 -0.495435E-05 0.891E-03 0.83 1.0 T 9 -150.3299414 -0.135804E-05 0.410E-03 0.83 2.3 T 10 -150.3299417 -0.319006E-06 0.331E-03 0.83 2.8 T 11 -150.3299418 -0.118127E-06 0.194E-03 0.83 4.8 T 12 -150.3299419 -0.398362E-07 0.112E-03 0.83 8.3 T 13 -150.3299419 -0.139681E-07 0.105E-03 0.83 8.8 T 14 -150.3299419 -0.228866E-07 0.529E-04 0.83 17.5 T 15 -150.3299419 -0.447349E-08 0.501E-04 0.83 18.5 T SCC iter. ... 0 min, 0.204 sec gradient ... 0 min, 0.066 sec * total energy : -148.5874164 Eh change -0.8822546E-03 Eh gradient norm : 0.0322358 Eh/α predicted -0.1016482E-02 ( 15.21%) displ. norm : 0.2984727 α lambda -0.2047675E-02 maximum displ.: 0.0925824 α in ANC's #40, #22, #45, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -150.3360087 -0.150336E+03 0.149E-01 0.80 0.0 T 2 -150.3337084 0.230030E-02 0.763E-01 0.78 1.0 T 3 -150.3361408 -0.243233E-02 0.978E-02 0.79 1.0 T 4 -150.3362537 -0.112919E-03 0.639E-02 0.80 1.0 T 5 -150.3362333 0.203563E-04 0.728E-02 0.80 1.0 T 6 -150.3362598 -0.264778E-04 0.341E-02 0.80 1.0 T 7 -150.3362741 -0.143130E-04 0.891E-03 0.79 1.0 T 8 -150.3362774 -0.325458E-05 0.557E-03 0.80 1.7 T 9 -150.3362776 -0.187226E-06 0.461E-03 0.80 2.0 T 10 -150.3362780 -0.471996E-06 0.253E-03 0.79 3.7 T 11 -150.3362782 -0.155175E-06 0.154E-03 0.80 6.0 T 12 -150.3362782 -0.383966E-07 0.144E-03 0.80 6.4 T 13 -150.3362783 -0.278245E-07 0.854E-04 0.80 10.9 T 14 -150.3362783 -0.200659E-07 0.531E-04 0.80 17.5 T SCC iter. ... 0 min, 0.191 sec gradient ... 0 min, 0.067 sec * total energy : -148.5887861 Eh change -0.1369753E-02 Eh gradient norm : 0.0197360 Eh/α predicted -0.1115056E-02 ( -18.59%) displ. norm : 0.4062145 α lambda -0.1726779E-02 maximum displ.: 0.1046855 α in ANC's #36, #40, #22, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -150.3405647 -0.150341E+03 0.112E-01 0.84 0.0 T 2 -150.3398282 0.736522E-03 0.266E-01 0.77 1.0 T 3 -150.3410652 -0.123699E-02 0.136E-01 0.80 1.0 T 4 -150.3412885 -0.223329E-03 0.661E-02 0.83 1.0 T 5 -150.3412767 0.118179E-04 0.549E-02 0.83 1.0 T 6 -150.3412856 -0.893021E-05 0.796E-02 0.82 1.0 T 7 -150.3413148 -0.291694E-04 0.147E-02 0.82 1.0 T 8 -150.3413219 -0.716110E-05 0.745E-03 0.82 1.2 T 9 -150.3413220 -0.119083E-06 0.519E-03 0.82 1.8 T 10 -150.3413224 -0.392718E-06 0.260E-03 0.82 3.6 T 11 -150.3413226 -0.125796E-06 0.167E-03 0.82 5.6 T 12 -150.3413226 -0.258052E-07 0.129E-03 0.82 7.2 T 13 -150.3413226 -0.261387E-07 0.633E-04 0.82 14.7 T 14 -150.3413226 -0.107736E-07 0.442E-04 0.82 21.0 T SCC iter. ... 0 min, 0.193 sec gradient ... 0 min, 0.067 sec * total energy : -148.5901788 Eh change -0.1392680E-02 Eh gradient norm : 0.0184787 Eh/α predicted -0.1005860E-02 ( -27.78%) displ. norm : 0.5764383 α lambda -0.2371273E-02 maximum displ.: 0.1394092 α in ANC's #40, #21, #36, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -150.3437769 -0.150344E+03 0.173E-01 0.82 0.0 T 2 -150.3419383 0.183862E-02 0.580E-01 0.81 1.0 T 3 -150.3445518 -0.261342E-02 0.182E-01 0.82 1.0 T 4 -150.3452185 -0.666782E-03 0.800E-02 0.86 1.0 T 5 -150.3452002 0.183026E-04 0.562E-02 0.86 1.0 T 6 -150.3451769 0.233085E-04 0.117E-01 0.85 1.0 T 7 -150.3452386 -0.617070E-04 0.237E-02 0.84 1.0 T 8 -150.3452579 -0.192763E-04 0.130E-02 0.85 1.0 T 9 -150.3452580 -0.102668E-06 0.674E-03 0.86 1.4 T 10 -150.3452591 -0.107420E-05 0.330E-03 0.85 2.8 T 11 -150.3452593 -0.177554E-06 0.207E-03 0.85 4.5 T 12 -150.3452593 -0.256241E-07 0.215E-03 0.85 4.3 T 13 -150.3452593 -0.583816E-07 0.770E-04 0.85 12.1 T 14 -150.3452594 -0.130237E-07 0.588E-04 0.85 15.8 T SCC iter. ... 0 min, 0.192 sec gradient ... 0 min, 0.066 sec * total energy : -148.5921663 Eh change -0.1987458E-02 Eh gradient norm : 0.0191470 Eh/α predicted -0.1579607E-02 ( -20.52%) displ. norm : 0.6789757 α lambda -0.2833502E-02 maximum displ.: 0.1670773 α in ANC's #40, #67, #21, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -150.3418893 -0.150342E+03 0.245E-01 0.83 0.0 T 2 -150.3364336 0.545569E-02 0.116E+00 0.84 1.0 T 3 -150.3426799 -0.624628E-02 0.196E-01 0.85 1.0 T 4 -150.3437803 -0.110041E-02 0.113E-01 0.89 1.0 T 5 -150.3437002 0.801411E-04 0.153E-01 0.90 1.0 T 6 -150.3438151 -0.114924E-03 0.665E-02 0.89 1.0 T 7 -150.3438379 -0.227523E-04 0.258E-02 0.88 1.0 T 8 -150.3438662 -0.282993E-04 0.146E-02 0.89 1.0 T 9 -150.3438667 -0.539652E-06 0.764E-03 0.89 1.2 T 10 -150.3438679 -0.117554E-05 0.357E-03 0.89 2.6 T 11 -150.3438681 -0.195362E-06 0.215E-03 0.89 4.3 T 12 -150.3438681 -0.251180E-07 0.267E-03 0.89 3.5 T 13 -150.3438682 -0.802742E-07 0.952E-04 0.89 9.8 T 14 -150.3438682 -0.269739E-07 0.662E-04 0.89 14.0 T SCC iter. ... 0 min, 0.193 sec gradient ... 0 min, 0.067 sec * total energy : -148.5944938 Eh change -0.2327576E-02 Eh gradient norm : 0.0246652 Eh/α predicted -0.2069897E-02 ( -11.07%) displ. norm : 0.6519901 α lambda -0.3278475E-02 maximum displ.: 0.1769478 α in ANC's #40, #67, #70, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -150.3479309 -0.150348E+03 0.182E-01 0.85 0.0 T 2 -150.3455279 0.240302E-02 0.762E-01 0.87 1.0 T 3 -150.3485206 -0.299266E-02 0.179E-01 0.88 1.0 T 4 -150.3492086 -0.688011E-03 0.906E-02 0.91 1.0 T 5 -150.3491376 0.709218E-04 0.134E-01 0.92 1.0 T 6 -150.3492240 -0.863644E-04 0.709E-02 0.91 1.0 T 7 -150.3492390 -0.149542E-04 0.217E-02 0.91 1.0 T 8 -150.3492645 -0.255068E-04 0.118E-02 0.91 1.0 T 9 -150.3492648 -0.331587E-06 0.709E-03 0.91 1.3 T 10 -150.3492656 -0.810325E-06 0.297E-03 0.91 3.1 T 11 -150.3492657 -0.583358E-07 0.280E-03 0.91 3.3 T 12 -150.3492658 -0.854578E-07 0.150E-03 0.91 6.2 T 13 -150.3492658 -0.479330E-07 0.977E-04 0.91 9.5 T 14 -150.3492658 -0.269996E-07 0.621E-04 0.91 15.0 T SCC iter. ... 0 min, 0.191 sec gradient ... 0 min, 0.067 sec * total energy : -148.5967398 Eh change -0.2245983E-02 Eh gradient norm : 0.0314695 Eh/α predicted -0.2336072E-02 ( 4.01%) displ. norm : 0.5650605 α lambda -0.3211533E-02 maximum displ.: 0.1387279 α in ANC's #40, #67, #63, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -150.3447097 -0.150345E+03 0.313E-01 0.93 0.0 T 2 -150.3291431 0.155665E-01 0.194E+00 0.94 1.0 T 3 -150.3452577 -0.161146E-01 0.617E-02 0.95 1.0 T 4 -150.3452572 0.497143E-06 0.108E-01 0.97 1.0 T 5 -150.3452922 -0.349839E-04 0.901E-02 0.97 1.0 T 6 -150.3453558 -0.635406E-04 0.444E-02 0.96 1.0 T 7 -150.3453686 -0.128089E-04 0.133E-02 0.96 1.0 T 8 -150.3453743 -0.570217E-05 0.750E-03 0.96 1.2 T 9 -150.3453760 -0.178195E-05 0.411E-03 0.96 2.3 T 10 -150.3453761 -0.811299E-07 0.243E-03 0.96 3.8 T 11 -150.3453762 -0.897460E-07 0.134E-03 0.96 6.9 T 12 -150.3453762 -0.307114E-07 0.111E-03 0.96 8.4 T 13 -150.3453763 -0.114528E-07 0.899E-04 0.96 10.3 T 14 -150.3453763 -0.169961E-07 0.543E-04 0.96 17.1 T SCC iter. ... 0 min, 0.191 sec gradient ... 0 min, 0.066 sec * total energy : -148.5989144 Eh change -0.2174612E-02 Eh gradient norm : 0.0291557 Eh/α predicted -0.2118493E-02 ( -2.58%) displ. norm : 0.4841213 α lambda -0.2974889E-02 maximum displ.: 0.1460755 α in ANC's #40, #63, #10, ... * RMSD in coord.: 0.5049069 α energy gain -0.4881316E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.3217646092156001E-002 Lowest eigenvalues of input Hessian 0.010000 0.012002 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.013254 0.013330 0.013364 0.013499 0.013524 0.013712 0.013887 0.014013 0.014091 0.014174 Highest eigenvalues 1.423684 1.425123 1.495586 1.515514 1.668997 2.163695 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -150.3428615 -0.150343E+03 0.253E-01 0.96 0.0 T 2 -150.3334114 0.945009E-02 0.149E+00 0.95 1.0 T 3 -150.3432529 -0.984148E-02 0.120E-01 0.94 1.0 T 4 -150.3441015 -0.848549E-03 0.409E-02 0.99 1.0 T 5 -150.3440438 0.576429E-04 0.121E-01 0.99 1.0 T 6 -150.3441203 -0.764431E-04 0.350E-02 0.98 1.0 T 7 -150.3441275 -0.719158E-05 0.165E-02 0.98 1.0 T 8 -150.3441325 -0.508264E-05 0.698E-03 0.98 1.3 T 9 -150.3441329 -0.386327E-06 0.416E-03 0.98 2.2 T 10 -150.3441331 -0.147599E-06 0.287E-03 0.98 3.2 T 11 -150.3441333 -0.190488E-06 0.211E-03 0.98 4.4 T 12 -150.3441333 -0.749539E-07 0.174E-03 0.98 5.3 T 13 -150.3441334 -0.537714E-07 0.110E-03 0.98 8.5 T 14 -150.3441334 -0.454067E-07 0.693E-04 0.98 13.4 T 15 -150.3441334 -0.167900E-07 0.421E-04 0.98 22.0 T SCC iter. ... 0 min, 0.204 sec gradient ... 0 min, 0.066 sec * total energy : -148.6008296 Eh change -0.1915170E-02 Eh gradient norm : 0.0312108 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.2846457 α lambda -0.2882799E-02 maximum displ.: 0.0807872 α in ANC's #11, #25, #2, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -150.3488437 -0.150349E+03 0.130E-01 1.04 0.0 T 2 -150.3475150 0.132869E-02 0.488E-01 1.03 1.0 T 3 -150.3489029 -0.138788E-02 0.181E-01 1.02 1.0 T 4 -150.3493247 -0.421882E-03 0.439E-02 1.00 1.0 T 5 -150.3492812 0.435438E-04 0.315E-02 0.99 1.0 T 6 -150.3493338 -0.525585E-04 0.288E-02 1.00 1.0 T 7 -150.3493364 -0.262415E-05 0.169E-02 1.00 1.0 T 8 -150.3493391 -0.273746E-05 0.789E-03 1.00 1.2 T 9 -150.3493399 -0.729702E-06 0.294E-03 1.00 3.2 T 10 -150.3493399 -0.736354E-07 0.161E-03 1.00 5.8 T 11 -150.3493399 -0.213782E-07 0.131E-03 1.00 7.1 T 12 -150.3493400 -0.124248E-07 0.629E-04 1.00 14.8 T 13 -150.3493400 -0.850724E-08 0.421E-04 1.00 22.0 T SCC iter. ... 0 min, 0.177 sec gradient ... 0 min, 0.067 sec * total energy : -148.6029755 Eh change -0.2145928E-02 Eh gradient norm : 0.0155075 Eh/α predicted -0.1558450E-02 ( -27.38%) displ. norm : 0.4284384 α lambda -0.2394052E-02 maximum displ.: 0.1591037 α in ANC's #11, #20, #22, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -150.3528418 -0.150353E+03 0.132E-01 1.08 0.0 T 2 -150.3500582 0.278358E-02 0.664E-01 1.09 1.0 T 3 -150.3530060 -0.294775E-02 0.116E-01 1.08 1.0 T 4 -150.3534384 -0.432462E-03 0.422E-02 1.06 1.0 T 5 -150.3533862 0.522741E-04 0.488E-02 1.05 1.0 T 6 -150.3534175 -0.313294E-04 0.694E-02 1.05 1.0 T 7 -150.3534448 -0.272745E-04 0.134E-02 1.06 1.0 T 8 -150.3534469 -0.218492E-05 0.794E-03 1.05 1.2 T 9 -150.3534479 -0.991321E-06 0.325E-03 1.05 2.9 T 10 -150.3534480 -0.936477E-07 0.149E-03 1.05 6.2 T 11 -150.3534481 -0.447979E-07 0.122E-03 1.05 7.6 T 12 -150.3534481 -0.167395E-07 0.101E-03 1.05 9.2 T 13 -150.3534481 -0.154758E-07 0.688E-04 1.05 13.5 T 14 -150.3534481 -0.171289E-07 0.357E-04 1.05 26.0 T SCC iter. ... 0 min, 0.192 sec gradient ... 0 min, 0.067 sec * total energy : -148.6044719 Eh change -0.1496398E-02 Eh gradient norm : 0.0172444 Eh/α predicted -0.1417396E-02 ( -5.28%) displ. norm : 0.3778732 α lambda -0.1324662E-02 maximum displ.: 0.1711092 α in ANC's #11, #10, #22, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -150.3541625 -0.150354E+03 0.745E-02 1.09 0.0 T 2 -150.3539275 0.235042E-03 0.201E-01 1.08 1.0 T 3 -150.3541095 -0.182022E-03 0.137E-01 1.08 1.0 T 4 -150.3541984 -0.888649E-04 0.316E-02 1.08 1.0 T 5 -150.3541896 0.872748E-05 0.381E-02 1.08 1.0 T 6 -150.3541969 -0.728963E-05 0.323E-02 1.08 1.0 T 7 -150.3542024 -0.547387E-05 0.700E-03 1.08 1.3 T 8 -150.3542026 -0.169308E-06 0.321E-03 1.08 2.9 T 9 -150.3542028 -0.182755E-06 0.209E-03 1.08 4.4 T 10 -150.3542029 -0.950540E-07 0.149E-03 1.08 6.2 T 11 -150.3542029 -0.246478E-07 0.112E-03 1.08 8.3 T 12 -150.3542029 -0.196001E-07 0.710E-04 1.08 13.1 T 13 -150.3542029 -0.156678E-07 0.503E-04 1.08 18.4 T SCC iter. ... 0 min, 0.176 sec gradient ... 0 min, 0.067 sec * total energy : -148.6054991 Eh change -0.1027168E-02 Eh gradient norm : 0.0143391 Eh/α predicted -0.7569043E-03 ( -26.31%) displ. norm : 0.5596518 α lambda -0.1496701E-02 maximum displ.: 0.2861843 α in ANC's #11, #10, #7, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -150.3532856 -0.150353E+03 0.899E-02 1.09 0.0 T 2 -150.3522333 0.105228E-02 0.438E-01 1.10 1.0 T 3 -150.3533229 -0.108964E-02 0.819E-02 1.10 1.0 T 4 -150.3533582 -0.353221E-04 0.357E-02 1.11 1.0 T 5 -150.3533203 0.378984E-04 0.903E-02 1.11 1.0 T 6 -150.3533564 -0.361036E-04 0.255E-02 1.11 1.0 T 7 -150.3533640 -0.757847E-05 0.943E-03 1.11 1.0 T 8 -150.3533646 -0.578257E-06 0.406E-03 1.11 2.3 T 9 -150.3533646 -0.144962E-07 0.262E-03 1.11 3.5 T 10 -150.3533649 -0.328399E-06 0.159E-03 1.11 5.8 T 11 -150.3533650 -0.506804E-07 0.138E-03 1.11 6.7 T 12 -150.3533650 -0.198376E-07 0.821E-04 1.11 11.3 T 13 -150.3533650 -0.148871E-07 0.559E-04 1.11 16.6 T SCC iter. ... 0 min, 0.176 sec gradient ... 0 min, 0.067 sec * total energy : -148.6067045 Eh change -0.1205416E-02 Eh gradient norm : 0.0107746 Eh/α predicted -0.9827424E-03 ( -18.47%) displ. norm : 0.6502781 α lambda -0.1506487E-02 maximum displ.: 0.3577883 α in ANC's #11, #10, #7, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -150.3509353 -0.150351E+03 0.148E-01 1.12 0.0 T 2 -150.3477073 0.322800E-02 0.760E-01 1.13 1.0 T 3 -150.3509891 -0.328177E-02 0.144E-01 1.14 1.0 T 4 -150.3510656 -0.765547E-04 0.723E-02 1.15 1.0 T 5 -150.3510571 0.847328E-05 0.755E-02 1.15 1.0 T 6 -150.3510804 -0.233033E-04 0.214E-02 1.15 1.0 T 7 -150.3510857 -0.530681E-05 0.122E-02 1.15 1.0 T 8 -150.3510865 -0.770235E-06 0.425E-03 1.15 2.2 T 9 -150.3510866 -0.122758E-06 0.262E-03 1.15 3.5 T 10 -150.3510870 -0.345203E-06 0.176E-03 1.15 5.3 T 11 -150.3510870 -0.412983E-07 0.144E-03 1.15 6.4 T 12 -150.3510870 -0.172393E-07 0.657E-04 1.15 14.1 T 13 -150.3510871 -0.108301E-07 0.475E-04 1.15 19.5 T SCC iter. ... 0 min, 0.176 sec gradient ... 0 min, 0.067 sec * total energy : -148.6079773 Eh change -0.1272799E-02 Eh gradient norm : 0.0112414 Eh/α predicted -0.1071765E-02 ( -15.79%) displ. norm : 0.6954392 α lambda -0.1720287E-02 maximum displ.: 0.4012493 α in ANC's #11, #10, #7, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -150.3509908 -0.150351E+03 0.134E-01 1.17 0.0 T 2 -150.3491576 0.183314E-02 0.608E-01 1.23 1.0 T 3 -150.3510491 -0.189143E-02 0.147E-01 1.24 1.0 T 4 -150.3511505 -0.101401E-03 0.773E-02 1.24 1.0 T 5 -150.3511249 0.255446E-04 0.950E-02 1.24 1.0 T 6 -150.3511680 -0.430470E-04 0.200E-02 1.25 1.0 T 7 -150.3511691 -0.111265E-05 0.184E-02 1.24 1.0 T 8 -150.3511718 -0.273945E-05 0.485E-03 1.24 1.9 T 9 -150.3511720 -0.210080E-06 0.285E-03 1.24 3.3 T 10 -150.3511723 -0.242133E-06 0.215E-03 1.24 4.3 T 11 -150.3511722 0.342359E-07 0.164E-03 1.24 5.7 T 12 -150.3511723 -0.721566E-07 0.674E-04 1.24 13.8 T 13 -150.3511723 -0.955532E-08 0.400E-04 1.24 23.2 T SCC iter. ... 0 min, 0.178 sec gradient ... 0 min, 0.067 sec * total energy : -148.6094656 Eh change -0.1488334E-02 Eh gradient norm : 0.0146013 Eh/α predicted -0.1276157E-02 ( -14.26%) displ. norm : 0.7669688 α lambda -0.2119749E-02 maximum displ.: 0.4382440 α in ANC's #11, #10, #7, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -150.3495408 -0.150350E+03 0.231E-01 1.28 0.0 T 2 -150.3443836 0.515719E-02 0.105E+00 1.37 1.0 T 3 -150.3497222 -0.533853E-02 0.244E-01 1.39 1.0 T 4 -150.3500129 -0.290731E-03 0.112E-01 1.40 1.0 T 5 -150.3499989 0.139446E-04 0.111E-01 1.40 1.0 T 6 -150.3500590 -0.600106E-04 0.228E-02 1.40 1.0 T 7 -150.3500577 0.129021E-05 0.269E-02 1.41 1.0 T 8 -150.3500630 -0.531923E-05 0.745E-03 1.41 1.2 T 9 -150.3500634 -0.441183E-06 0.301E-03 1.40 3.1 T 10 -150.3500635 -0.557039E-07 0.370E-03 1.40 2.5 T 11 -150.3500636 -0.987981E-07 0.198E-03 1.40 4.7 T 12 -150.3500637 -0.911185E-07 0.963E-04 1.40 9.6 T 13 -150.3500637 -0.165734E-07 0.590E-04 1.40 15.7 T SCC iter. ... 0 min, 0.177 sec gradient ... 0 min, 0.066 sec * total energy : -148.6115327 Eh change -0.2067103E-02 Eh gradient norm : 0.0195512 Eh/α predicted -0.1683338E-02 ( -18.57%) displ. norm : 0.8200061 α lambda -0.3568464E-02 maximum displ.: 0.4096033 α in ANC's #11, #10, #7, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -150.3564750 -0.150356E+03 0.399E-01 1.49 0.0 T 2 -150.3452110 0.112640E-01 0.164E+00 1.54 1.0 T 3 -150.3571528 -0.119418E-01 0.396E-01 1.59 1.0 T 4 -150.3579528 -0.800038E-03 0.178E-01 1.60 1.0 T 5 -150.3579224 0.303974E-04 0.182E-01 1.59 1.0 T 6 -150.3580793 -0.156843E-03 0.354E-02 1.59 1.0 T 7 -150.3580787 0.537174E-06 0.278E-02 1.60 1.0 T 8 -150.3580896 -0.108941E-04 0.149E-02 1.60 1.0 T 9 -150.3580912 -0.152149E-05 0.532E-03 1.60 1.7 T 10 -150.3580910 0.166435E-06 0.559E-03 1.60 1.7 T 11 -150.3580915 -0.461490E-06 0.305E-03 1.60 3.0 T 12 -150.3580916 -0.133295E-06 0.155E-03 1.60 6.0 T 13 -150.3580916 -0.366964E-07 0.882E-04 1.60 10.5 T 14 -150.3580916 -0.110349E-07 0.930E-04 1.60 10.0 T SCC iter. ... 0 min, 0.191 sec gradient ... 0 min, 0.066 sec * total energy : -148.6144441 Eh change -0.2911321E-02 Eh gradient norm : 0.0462765 Eh/α predicted -0.2983977E-02 ( 2.50%) displ. norm : 0.7493998 α lambda -0.3387648E-02 maximum displ.: 0.4011140 α in ANC's #11, #10, #7, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -150.3558534 -0.150356E+03 0.200E-01 1.58 0.0 T 2 -150.3550866 0.766782E-03 0.598E-01 1.55 1.0 T 3 -150.3560992 -0.101258E-02 0.269E-01 1.57 1.0 T 4 -150.3564356 -0.336385E-03 0.119E-01 1.57 1.0 T 5 -150.3563414 0.941630E-04 0.186E-01 1.56 1.0 T 6 -150.3564945 -0.153142E-03 0.433E-02 1.57 1.0 T 7 -150.3564981 -0.357263E-05 0.300E-02 1.57 1.0 T 8 -150.3565072 -0.908797E-05 0.925E-03 1.57 1.0 T 9 -150.3565087 -0.146741E-05 0.504E-03 1.57 1.8 T 10 -150.3565087 -0.559308E-08 0.662E-03 1.57 1.4 T 11 -150.3565090 -0.278074E-06 0.229E-03 1.57 4.0 T 12 -150.3565091 -0.107707E-06 0.117E-03 1.57 7.9 T 13 -150.3565091 -0.363263E-07 0.742E-04 1.57 12.5 T 14 -150.3565091 -0.135689E-07 0.522E-04 1.57 17.8 T SCC iter. ... 0 min, 0.190 sec gradient ... 0 min, 0.067 sec * total energy : -148.6164775 Eh change -0.2033428E-02 Eh gradient norm : 0.0654520 Eh/α predicted -0.2645074E-02 ( 30.08%) displ. norm : 0.4450039 α lambda -0.7442254E-02 maximum displ.: 0.1248598 α in ANC's #2, #226, #92, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -150.3750363 -0.150375E+03 0.364E-01 1.49 0.0 T 2 -150.3528065 0.222298E-01 0.202E+00 1.47 1.0 T 3 -150.3758603 -0.230537E-01 0.247E-01 1.49 1.0 T 4 -150.3760852 -0.224983E-03 0.194E-01 1.50 1.0 T 5 -150.3761931 -0.107876E-03 0.105E-01 1.49 1.0 T 6 -150.3762078 -0.146724E-04 0.571E-02 1.50 1.0 T 7 -150.3762220 -0.142475E-04 0.424E-02 1.50 1.0 T 8 -150.3762354 -0.133845E-04 0.127E-02 1.50 1.0 T 9 -150.3762376 -0.218898E-05 0.769E-03 1.50 1.2 T 10 -150.3762383 -0.699890E-06 0.447E-03 1.50 2.1 T 11 -150.3762384 -0.116363E-06 0.349E-03 1.50 2.7 T 12 -150.3762385 -0.340858E-07 0.207E-03 1.50 4.5 T 13 -150.3762386 -0.153243E-06 0.177E-03 1.50 5.2 T 14 -150.3762387 -0.394798E-07 0.133E-03 1.50 7.0 T 15 -150.3762387 -0.227032E-07 0.104E-03 1.50 8.9 T 16 -150.3762387 -0.986739E-08 0.656E-04 1.50 14.2 T 17 -150.3762387 -0.520393E-08 0.148E-04 1.50 62.9 T SCC iter. ... 0 min, 0.231 sec gradient ... 0 min, 0.066 sec * total energy : -148.6198479 Eh change -0.3370438E-02 Eh gradient norm : 0.0731835 Eh/α predicted -0.4458019E-02 ( 32.27%) displ. norm : 0.4543507 α lambda -0.1037642E-01 maximum displ.: 0.1583903 α in ANC's #11, #2, #34, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -150.3618262 -0.150362E+03 0.188E-01 1.50 0.0 T 2 -150.3585361 0.329012E-02 0.869E-01 1.50 1.0 T 3 -150.3619537 -0.341761E-02 0.183E-01 1.48 1.0 T 4 -150.3621231 -0.169408E-03 0.129E-01 1.48 1.0 T 5 -150.3619588 0.164294E-03 0.197E-01 1.49 1.0 T 6 -150.3621384 -0.179644E-03 0.533E-02 1.49 1.0 T 7 -150.3621968 -0.583516E-04 0.225E-02 1.49 1.0 T 8 -150.3622015 -0.472411E-05 0.732E-03 1.49 1.3 T 9 -150.3622018 -0.324326E-06 0.423E-03 1.49 2.2 T 10 -150.3622021 -0.271605E-06 0.490E-03 1.49 1.9 T 11 -150.3622024 -0.252509E-06 0.269E-03 1.49 3.4 T 12 -150.3622025 -0.178509E-06 0.200E-03 1.49 4.6 T 13 -150.3622027 -0.120933E-06 0.108E-03 1.49 8.6 T 14 -150.3622027 -0.424025E-07 0.638E-04 1.49 14.6 T 15 -150.3622027 -0.312330E-07 0.321E-04 1.49 28.9 T SCC iter. ... 0 min, 0.203 sec gradient ... 0 min, 0.067 sec * total energy : -148.6240171 Eh change -0.4169188E-02 Eh gradient norm : 0.0584408 Eh/α predicted -0.6259240E-02 ( 50.13%) displ. norm : 0.3415675 α lambda -0.7239427E-02 maximum displ.: 0.1148093 α in ANC's #2, #11, #34, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -150.3728131 -0.150373E+03 0.304E-01 1.49 0.0 T 2 -150.3571959 0.156173E-01 0.172E+00 1.43 1.0 T 3 -150.3731466 -0.159507E-01 0.222E-01 1.47 1.0 T 4 -150.3732704 -0.123864E-03 0.133E-01 1.48 1.0 T 5 -150.3732778 -0.733723E-05 0.106E-01 1.48 1.0 T 6 -150.3733343 -0.564988E-04 0.312E-02 1.48 1.0 T 7 -150.3733441 -0.980547E-05 0.179E-02 1.48 1.0 T 8 -150.3733456 -0.153489E-05 0.740E-03 1.48 1.3 T 9 -150.3733469 -0.129372E-05 0.357E-03 1.48 2.6 T 10 -150.3733473 -0.346451E-06 0.257E-03 1.48 3.6 T 11 -150.3733474 -0.157578E-06 0.193E-03 1.48 4.8 T 12 -150.3733474 -0.375504E-07 0.207E-03 1.48 4.5 T 13 -150.3733475 -0.938511E-07 0.908E-04 1.48 10.2 T 14 -150.3733476 -0.326922E-07 0.602E-04 1.48 15.4 T SCC iter. ... 0 min, 0.190 sec gradient ... 0 min, 0.067 sec * total energy : -148.6281258 Eh change -0.4108729E-02 Eh gradient norm : 0.0361621 Eh/α predicted -0.4042019E-02 ( -1.62%) displ. norm : 0.2796115 α lambda -0.3314638E-02 maximum displ.: 0.0855792 α in ANC's #92, #7, #11, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -150.3768844 -0.150377E+03 0.118E-01 1.48 0.0 T 2 -150.3749697 0.191474E-02 0.647E-01 1.48 1.0 T 3 -150.3769898 -0.202013E-02 0.623E-02 1.47 1.0 T 4 -150.3770079 -0.181489E-04 0.119E-01 1.47 1.0 T 5 -150.3770120 -0.408286E-05 0.607E-02 1.47 1.0 T 6 -150.3770561 -0.440716E-04 0.355E-02 1.47 1.0 T 7 -150.3770699 -0.138242E-04 0.891E-03 1.47 1.0 T 8 -150.3770725 -0.261865E-05 0.704E-03 1.47 1.3 T 9 -150.3770728 -0.304088E-06 0.345E-03 1.47 2.7 T 10 -150.3770730 -0.151580E-06 0.310E-03 1.47 3.0 T 11 -150.3770731 -0.122968E-06 0.217E-03 1.47 4.3 T 12 -150.3770732 -0.936438E-07 0.145E-03 1.47 6.4 T 13 -150.3770733 -0.885614E-07 0.874E-04 1.47 10.6 T 14 -150.3770733 -0.323138E-07 0.430E-04 1.47 21.6 T SCC iter. ... 0 min, 0.190 sec gradient ... 0 min, 0.066 sec * total energy : -148.6301985 Eh change -0.2072679E-02 Eh gradient norm : 0.0238829 Eh/α predicted -0.1786893E-02 ( -13.79%) displ. norm : 0.2813859 α lambda -0.2090680E-02 maximum displ.: 0.0881690 α in ANC's #3, #6, #20, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -150.3840595 -0.150384E+03 0.134E-01 1.46 0.0 T 2 -150.3822885 0.177102E-02 0.641E-01 1.42 1.0 T 3 -150.3841762 -0.188772E-02 0.800E-02 1.45 1.0 T 4 -150.3842268 -0.506397E-04 0.910E-02 1.45 1.0 T 5 -150.3842410 -0.141803E-04 0.534E-02 1.45 1.0 T 6 -150.3842549 -0.138983E-04 0.226E-02 1.45 1.0 T 7 -150.3842671 -0.122104E-04 0.777E-03 1.45 1.2 T 8 -150.3842687 -0.157028E-05 0.659E-03 1.45 1.4 T 9 -150.3842690 -0.305634E-06 0.291E-03 1.45 3.2 T 10 -150.3842691 -0.121241E-06 0.263E-03 1.45 3.5 T 11 -150.3842692 -0.105036E-06 0.215E-03 1.45 4.3 T 12 -150.3842693 -0.109644E-06 0.128E-03 1.45 7.3 T 13 -150.3842694 -0.622018E-07 0.798E-04 1.45 11.6 T 14 -150.3842694 -0.237130E-07 0.426E-04 1.45 21.8 T SCC iter. ... 0 min, 0.190 sec gradient ... 0 min, 0.066 sec * total energy : -148.6315149 Eh change -0.1316328E-02 Eh gradient norm : 0.0167483 Eh/α predicted -0.1128108E-02 ( -14.30%) displ. norm : 0.3171181 α lambda -0.1474458E-02 maximum displ.: 0.0968215 α in ANC's #3, #6, #41, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -150.3863878 -0.150386E+03 0.771E-02 1.44 0.0 T 2 -150.3857354 0.652353E-03 0.336E-01 1.42 1.0 T 3 -150.3864471 -0.711700E-03 0.697E-02 1.43 1.0 T 4 -150.3865132 -0.660183E-04 0.404E-02 1.43 1.0 T 5 -150.3865033 0.983713E-05 0.407E-02 1.43 1.0 T 6 -150.3865120 -0.869206E-05 0.434E-02 1.43 1.0 T 7 -150.3865214 -0.934397E-05 0.575E-03 1.43 1.6 T 8 -150.3865225 -0.110544E-05 0.491E-03 1.43 1.9 T 9 -150.3865226 -0.110557E-06 0.272E-03 1.43 3.4 T 10 -150.3865227 -0.135149E-06 0.197E-03 1.43 4.7 T 11 -150.3865228 -0.459954E-07 0.192E-03 1.43 4.8 T 12 -150.3865228 -0.687220E-07 0.970E-04 1.43 9.6 T 13 -150.3865229 -0.376678E-07 0.744E-04 1.43 12.5 T SCC iter. ... 0 min, 0.176 sec gradient ... 0 min, 0.067 sec * total energy : -148.6323345 Eh change -0.8196019E-03 Eh gradient norm : 0.0194648 Eh/α predicted -0.8113698E-03 ( -1.00%) displ. norm : 0.4811165 α lambda -0.1482169E-02 maximum displ.: 0.2204717 α in ANC's #11, #3, #7, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -150.3870183 -0.150387E+03 0.237E-01 1.42 0.0 T 2 -150.3828823 0.413600E-02 0.107E+00 1.35 1.0 T 3 -150.3872185 -0.433620E-02 0.845E-02 1.40 1.0 T 4 -150.3872507 -0.321423E-04 0.592E-02 1.40 1.0 T 5 -150.3871872 0.635020E-04 0.116E-01 1.41 1.0 T 6 -150.3872586 -0.713960E-04 0.292E-02 1.41 1.0 T 7 -150.3872685 -0.989691E-05 0.136E-02 1.41 1.0 T 8 -150.3872690 -0.526222E-06 0.722E-03 1.41 1.3 T 9 -150.3872695 -0.512761E-06 0.365E-03 1.41 2.5 T 10 -150.3872696 -0.582043E-07 0.159E-03 1.41 5.8 T 11 -150.3872696 -0.435832E-07 0.146E-03 1.41 6.3 T 12 -150.3872696 -0.245947E-07 0.938E-04 1.41 9.9 T 13 -150.3872696 -0.128775E-07 0.698E-04 1.41 13.3 T SCC iter. ... 0 min, 0.176 sec gradient ... 0 min, 0.067 sec * total energy : -148.6330621 Eh change -0.7276648E-03 Eh gradient norm : 0.0165574 Eh/α predicted -0.9126269E-03 ( 25.42%) displ. norm : 0.6334732 α lambda -0.2204403E-02 maximum displ.: 0.2477439 α in ANC's #10, #11, #15, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -150.3997785 -0.150400E+03 0.219E-01 1.39 0.0 T 2 -150.3950823 0.469618E-02 0.106E+00 1.34 1.0 T 3 -150.4000143 -0.493194E-02 0.982E-02 1.38 1.0 T 4 -150.4000350 -0.207054E-04 0.107E-01 1.38 1.0 T 5 -150.3999986 0.363253E-04 0.118E-01 1.38 1.0 T 6 -150.4000663 -0.676582E-04 0.302E-02 1.39 1.0 T 7 -150.4000870 -0.207443E-04 0.134E-02 1.38 1.0 T 8 -150.4000890 -0.193548E-05 0.704E-03 1.38 1.3 T 9 -150.4000894 -0.387423E-06 0.342E-03 1.38 2.7 T 10 -150.4000895 -0.113195E-06 0.203E-03 1.38 4.6 T 11 -150.4000896 -0.744245E-07 0.177E-03 1.38 5.2 T 12 -150.4000896 -0.215400E-07 0.980E-04 1.38 9.5 T 13 -150.4000896 -0.236278E-07 0.835E-04 1.38 11.1 T SCC iter. ... 0 min, 0.177 sec gradient ... 0 min, 0.067 sec * total energy : -148.6333626 Eh change -0.3004467E-03 Eh gradient norm : 0.0304574 Eh/α predicted -0.1544507E-02 ( 414.07%) displ. norm : 0.1737894 α lambda -0.1764133E-02 maximum displ.: 0.0675661 α in ANC's #45, #11, #27, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -150.3941904 -0.150394E+03 0.154E-01 1.39 0.0 T 2 -150.3900276 0.416285E-02 0.977E-01 1.43 1.0 T 3 -150.3942915 -0.426392E-02 0.618E-02 1.40 1.0 T 4 -150.3942916 -0.947144E-07 0.676E-02 1.40 1.0 T 5 -150.3942948 -0.317995E-05 0.551E-02 1.40 1.0 T 6 -150.3943115 -0.167766E-04 0.935E-03 1.40 1.0 T 7 -150.3943126 -0.109180E-05 0.135E-02 1.40 1.0 T 8 -150.3943136 -0.100956E-05 0.315E-03 1.40 2.9 T 9 -150.3943141 -0.429276E-06 0.147E-03 1.40 6.3 T 10 -150.3943141 -0.357909E-07 0.170E-03 1.40 5.5 T 11 -150.3943141 -0.305021E-07 0.111E-03 1.40 8.4 T 12 -150.3943141 -0.249125E-07 0.683E-04 1.40 13.6 T 13 -150.3943142 -0.142742E-07 0.481E-04 1.40 19.3 T SCC iter. ... 0 min, 0.177 sec gradient ... 0 min, 0.067 sec * total energy : -148.6344333 Eh change -0.1070732E-02 Eh gradient norm : 0.0123137 Eh/α predicted -0.9087049E-03 ( -15.13%) displ. norm : 0.2323362 α lambda -0.6558082E-03 maximum displ.: 0.0899438 α in ANC's #3, #6, #11, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -150.3886617 -0.150389E+03 0.910E-02 1.40 0.0 T 2 -150.3868872 0.177446E-02 0.575E-01 1.39 1.0 T 3 -150.3887141 -0.182691E-02 0.327E-02 1.39 1.0 T 4 -150.3887205 -0.638790E-05 0.656E-02 1.39 1.0 T 5 -150.3887281 -0.764133E-05 0.259E-02 1.39 1.0 T 6 -150.3887387 -0.105950E-04 0.187E-02 1.39 1.0 T 7 -150.3887408 -0.207542E-05 0.341E-03 1.39 2.7 T 8 -150.3887411 -0.241445E-06 0.223E-03 1.39 4.2 T 9 -150.3887411 -0.587378E-07 0.148E-03 1.39 6.3 T 10 -150.3887411 -0.112094E-07 0.118E-03 1.39 7.9 T 11 -150.3887412 -0.309569E-07 0.584E-04 1.39 15.9 T 12 -150.3887412 -0.125799E-07 0.421E-04 1.39 22.0 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.066 sec * total energy : -148.6348255 Eh change -0.3922011E-03 Eh gradient norm : 0.0089635 Eh/α predicted -0.3456086E-03 ( -11.88%) displ. norm : 0.2945675 α lambda -0.4979852E-03 maximum displ.: 0.1203170 α in ANC's #3, #15, #6, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -150.3889744 -0.150389E+03 0.797E-02 1.38 0.0 T 2 -150.3878214 0.115301E-02 0.473E-01 1.37 1.0 T 3 -150.3890048 -0.118338E-02 0.423E-02 1.37 1.0 T 4 -150.3890169 -0.120758E-04 0.301E-02 1.38 1.0 T 5 -150.3890145 0.236685E-05 0.211E-02 1.37 1.0 T 6 -150.3890179 -0.343156E-05 0.255E-02 1.38 1.0 T 7 -150.3890208 -0.286227E-05 0.464E-03 1.38 2.0 T 8 -150.3890215 -0.656120E-06 0.278E-03 1.38 3.3 T 9 -150.3890216 -0.898914E-07 0.962E-04 1.38 9.6 T 10 -150.3890216 -0.128539E-07 0.589E-04 1.38 15.8 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.067 sec * total energy : -148.6351655 Eh change -0.3400108E-03 Eh gradient norm : 0.0072017 Eh/α predicted -0.2705992E-03 ( -20.41%) displ. norm : 0.3707168 α lambda -0.4302168E-03 maximum displ.: 0.1583409 α in ANC's #3, #15, #6, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -150.3897232 -0.150390E+03 0.539E-02 1.35 0.0 T 2 -150.3895456 0.177528E-03 0.204E-01 1.34 1.0 T 3 -150.3897256 -0.180000E-03 0.596E-02 1.35 1.0 T 4 -150.3897447 -0.190777E-04 0.378E-02 1.35 1.0 T 5 -150.3897342 0.105033E-04 0.593E-02 1.35 1.0 T 6 -150.3897482 -0.139389E-04 0.117E-02 1.35 1.0 T 7 -150.3897524 -0.423994E-05 0.703E-03 1.35 1.3 T 8 -150.3897530 -0.641380E-06 0.237E-03 1.35 3.9 T 9 -150.3897531 -0.940823E-07 0.115E-03 1.35 8.0 T 10 -150.3897531 -0.151646E-07 0.117E-03 1.35 7.9 T 11 -150.3897532 -0.805960E-08 0.622E-04 1.35 14.9 T 12 -150.3897532 -0.786724E-08 0.358E-04 1.35 25.9 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.067 sec * total energy : -148.6354640 Eh change -0.2984513E-03 Eh gradient norm : 0.0069853 Eh/α predicted -0.2446748E-03 ( -18.02%) displ. norm : 0.3474870 α lambda -0.3079249E-03 maximum displ.: 0.1630783 α in ANC's #15, #3, #6, ... * RMSD in coord.: 0.5522887 α energy gain -0.3654953E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.2279467863129959E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.012370 0.012406 0.012426 0.012499 0.012647 0.012822 0.012880 0.013035 0.013093 0.013206 0.013343 Highest eigenvalues 1.412825 1.432082 1.461998 1.479083 1.548204 2.147538 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -150.3914612 -0.150391E+03 0.373E-02 1.31 0.0 T 2 -150.3914424 0.188264E-04 0.775E-02 1.31 1.0 T 3 -150.3914640 -0.216582E-04 0.590E-02 1.31 1.0 T 4 -150.3914785 -0.144705E-04 0.345E-02 1.31 1.0 T 5 -150.3914805 -0.204043E-05 0.121E-02 1.32 1.0 T 6 -150.3914849 -0.439877E-05 0.108E-02 1.32 1.0 T 7 -150.3914850 -0.114704E-06 0.650E-03 1.32 1.4 T 8 -150.3914853 -0.255850E-06 0.417E-03 1.32 2.2 T 9 -150.3914854 -0.126182E-06 0.951E-04 1.32 9.8 T 10 -150.3914854 -0.135790E-07 0.646E-04 1.32 14.4 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.066 sec * total energy : -148.6356918 Eh change -0.2278772E-03 Eh gradient norm : 0.0078535 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0777216 α lambda -0.2011204E-03 maximum displ.: 0.0273472 α in ANC's #18, #2, #4, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -150.3919295 -0.150392E+03 0.293E-02 1.31 0.0 T 2 -150.3917868 0.142736E-03 0.170E-01 1.31 1.0 T 3 -150.3919334 -0.146570E-03 0.155E-02 1.31 1.0 T 4 -150.3919344 -0.995979E-06 0.139E-02 1.31 1.0 T 5 -150.3919330 0.134129E-05 0.219E-02 1.31 1.0 T 6 -150.3919350 -0.198601E-05 0.325E-03 1.31 2.9 T 7 -150.3919355 -0.458218E-06 0.155E-03 1.31 6.0 T 8 -150.3919355 -0.695946E-07 0.126E-03 1.31 7.4 T 9 -150.3919355 -0.899274E-08 0.354E-04 1.31 26.2 T 10 -150.3919355 -0.154259E-08 0.452E-04 1.31 20.5 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.066 sec * total energy : -148.6358512 Eh change -0.1593638E-03 Eh gradient norm : 0.0035343 Eh/α predicted -0.1013285E-03 ( -36.42%) displ. norm : 0.1884403 α lambda -0.2711878E-03 maximum displ.: 0.0692163 α in ANC's #2, #13, #4, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -150.3924483 -0.150392E+03 0.517E-02 1.29 0.0 T 2 -150.3921816 0.266682E-03 0.255E-01 1.31 1.0 T 3 -150.3924568 -0.275199E-03 0.379E-02 1.30 1.0 T 4 -150.3924566 0.182024E-06 0.434E-02 1.30 1.0 T 5 -150.3924613 -0.464752E-05 0.373E-02 1.30 1.0 T 6 -150.3924657 -0.444329E-05 0.885E-03 1.30 1.0 T 7 -150.3924678 -0.212806E-05 0.303E-03 1.30 3.1 T 8 -150.3924681 -0.206663E-06 0.269E-03 1.30 3.5 T 9 -150.3924681 -0.392887E-07 0.785E-04 1.30 11.8 T 10 -150.3924681 -0.648035E-08 0.953E-04 1.30 9.7 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.066 sec * total energy : -148.6360190 Eh change -0.1677709E-03 Eh gradient norm : 0.0037811 Eh/α predicted -0.1404101E-03 ( -16.31%) displ. norm : 0.1443634 α lambda -0.9662167E-04 maximum displ.: 0.0620661 α in ANC's #2, #4, #13, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -150.3923029 -0.150392E+03 0.471E-02 1.29 0.0 T 2 -150.3919453 0.357622E-03 0.282E-01 1.30 1.0 T 3 -150.3923102 -0.364937E-03 0.233E-02 1.29 1.0 T 4 -150.3923100 0.153801E-06 0.275E-02 1.29 1.0 T 5 -150.3923125 -0.250216E-05 0.172E-02 1.29 1.0 T 6 -150.3923136 -0.108434E-05 0.391E-03 1.29 2.4 T 7 -150.3923138 -0.179529E-06 0.178E-03 1.29 5.2 T 8 -150.3923139 -0.114693E-06 0.150E-03 1.29 6.2 T 9 -150.3923139 -0.129279E-07 0.519E-04 1.29 17.9 T 10 -150.3923139 -0.414778E-08 0.582E-04 1.29 16.0 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.066 sec * total energy : -148.6360984 Eh change -0.7941967E-04 Eh gradient norm : 0.0043803 Eh/α predicted -0.4931973E-04 ( -37.90%) displ. norm : 0.3620305 α lambda -0.2200731E-03 maximum displ.: 0.1662546 α in ANC's #2, #4, #13, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -150.3915919 -0.150392E+03 0.955E-02 1.27 0.0 T 2 -150.3903813 0.121059E-02 0.543E-01 1.29 1.0 T 3 -150.3916193 -0.123805E-02 0.470E-02 1.27 1.0 T 4 -150.3916029 0.164284E-04 0.731E-02 1.27 1.0 T 5 -150.3916265 -0.235950E-04 0.363E-02 1.27 1.0 T 6 -150.3916319 -0.536729E-05 0.840E-03 1.27 1.1 T 7 -150.3916323 -0.426753E-06 0.349E-03 1.27 2.7 T 8 -150.3916327 -0.393243E-06 0.242E-03 1.27 3.8 T 9 -150.3916327 -0.324625E-07 0.987E-04 1.27 9.4 T 10 -150.3916327 -0.179591E-07 0.601E-04 1.27 15.5 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.067 sec * total energy : -148.6362659 Eh change -0.1674794E-03 Eh gradient norm : 0.0038518 Eh/α predicted -0.1244639E-03 ( -25.68%) displ. norm : 0.4208257 α lambda -0.2182364E-03 maximum displ.: 0.2058354 α in ANC's #2, #4, #13, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -150.3906103 -0.150391E+03 0.909E-02 1.25 0.0 T 2 -150.3895933 0.101702E-02 0.500E-01 1.27 1.0 T 3 -150.3906343 -0.104103E-02 0.445E-02 1.26 1.0 T 4 -150.3906006 0.337223E-04 0.891E-02 1.26 1.0 T 5 -150.3906399 -0.392834E-04 0.294E-02 1.26 1.0 T 6 -150.3906442 -0.435760E-05 0.592E-03 1.26 1.6 T 7 -150.3906444 -0.124853E-06 0.242E-03 1.26 3.8 T 8 -150.3906445 -0.861919E-07 0.168E-03 1.26 5.5 T 9 -150.3906445 -0.346492E-08 0.920E-04 1.26 10.1 T 10 -150.3906445 -0.201222E-07 0.859E-04 1.26 10.8 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.067 sec * total energy : -148.6364392 Eh change -0.1733795E-03 Eh gradient norm : 0.0032104 Eh/α predicted -0.1284453E-03 ( -25.92%) displ. norm : 0.4558336 α lambda -0.2358080E-03 maximum displ.: 0.2322436 α in ANC's #2, #4, #13, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -150.3901556 -0.150390E+03 0.745E-02 1.24 0.0 T 2 -150.3896460 0.509635E-03 0.360E-01 1.25 1.0 T 3 -150.3901717 -0.525677E-03 0.379E-02 1.24 1.0 T 4 -150.3901097 0.619337E-04 0.112E-01 1.24 1.0 T 5 -150.3901720 -0.622716E-04 0.150E-02 1.24 1.0 T 6 -150.3901769 -0.487333E-05 0.955E-03 1.24 1.0 T 7 -150.3901772 -0.286421E-06 0.290E-03 1.24 3.2 T 8 -150.3901775 -0.366745E-06 0.188E-03 1.24 4.9 T 9 -150.3901776 -0.210279E-07 0.128E-03 1.24 7.3 T 10 -150.3901776 -0.173436E-07 0.611E-04 1.24 15.2 T 11 -150.3901776 -0.816166E-08 0.609E-04 1.24 15.2 T SCC iter. ... 0 min, 0.150 sec gradient ... 0 min, 0.066 sec * total energy : -148.6366312 Eh change -0.1919561E-03 Eh gradient norm : 0.0040172 Eh/α predicted -0.1424037E-03 ( -25.81%) displ. norm : 0.4683011 α lambda -0.2449341E-03 maximum displ.: 0.2470887 α in ANC's #2, #4, #13, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -150.3904741 -0.150390E+03 0.543E-02 1.23 0.0 T 2 -150.3903803 0.937476E-04 0.158E-01 1.23 1.0 T 3 -150.3904794 -0.991006E-04 0.431E-02 1.23 1.0 T 4 -150.3904544 0.250301E-04 0.845E-02 1.23 1.0 T 5 -150.3904604 -0.604178E-05 0.555E-02 1.23 1.0 T 6 -150.3904845 -0.240907E-04 0.114E-02 1.23 1.0 T 7 -150.3904866 -0.205498E-05 0.218E-03 1.23 4.3 T 8 -150.3904867 -0.131312E-06 0.271E-03 1.23 3.4 T 9 -150.3904868 -0.812508E-07 0.117E-03 1.23 8.0 T 10 -150.3904868 -0.162638E-07 0.653E-04 1.23 14.2 T 11 -150.3904868 -0.122015E-07 0.514E-04 1.23 18.1 T SCC iter. ... 0 min, 0.150 sec gradient ... 0 min, 0.066 sec * total energy : -148.6368280 Eh change -0.1968314E-03 Eh gradient norm : 0.0047772 Eh/α predicted -0.1493265E-03 ( -24.13%) displ. norm : 0.4762825 α lambda -0.2246650E-03 maximum displ.: 0.2586741 α in ANC's #2, #4, #13, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -150.3911021 -0.150391E+03 0.514E-02 1.22 0.0 T 2 -150.3910613 0.408263E-04 0.901E-02 1.21 1.0 T 3 -150.3910734 -0.121410E-04 0.897E-02 1.21 1.0 T 4 -150.3911066 -0.331870E-04 0.439E-02 1.21 1.0 T 5 -150.3911097 -0.304674E-05 0.160E-02 1.22 1.0 T 6 -150.3911123 -0.257794E-05 0.218E-02 1.21 1.0 T 7 -150.3911145 -0.220636E-05 0.236E-03 1.21 3.9 T 8 -150.3911145 -0.772506E-07 0.300E-03 1.21 3.1 T 9 -150.3911146 -0.740311E-07 0.109E-03 1.21 8.5 T 10 -150.3911146 -0.627298E-08 0.105E-03 1.21 8.8 T 11 -150.3911146 -0.165759E-07 0.604E-04 1.21 15.4 T 12 -150.3911146 -0.653955E-08 0.449E-04 1.21 20.7 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.066 sec * total energy : -148.6370074 Eh change -0.1793168E-03 Eh gradient norm : 0.0043615 Eh/α predicted -0.1378197E-03 ( -23.14%) displ. norm : 0.4498678 α lambda -0.1987439E-03 maximum displ.: 0.2527578 α in ANC's #2, #4, #13, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -150.3920720 -0.150392E+03 0.593E-02 1.20 0.0 T 2 -150.3919070 0.164977E-03 0.190E-01 1.19 1.0 T 3 -150.3920722 -0.165233E-03 0.613E-02 1.20 1.0 T 4 -150.3920716 0.603668E-06 0.688E-02 1.20 1.0 T 5 -150.3920633 0.828395E-05 0.664E-02 1.20 1.0 T 6 -150.3920876 -0.242351E-04 0.107E-02 1.20 1.0 T 7 -150.3920902 -0.268092E-05 0.286E-03 1.20 3.2 T 8 -150.3920903 -0.215756E-07 0.293E-03 1.20 3.2 T 9 -150.3920903 -0.651558E-07 0.855E-04 1.20 10.9 T 10 -150.3920903 -0.400235E-08 0.727E-04 1.20 12.8 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.066 sec * total energy : -148.6371679 Eh change -0.1605938E-03 Eh gradient norm : 0.0034913 Eh/α predicted -0.1194848E-03 ( -25.60%) displ. norm : 0.4477951 α lambda -0.1857448E-03 maximum displ.: 0.2592699 α in ANC's #2, #4, #13, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -150.3928490 -0.150393E+03 0.686E-02 1.19 0.0 T 2 -150.3924408 0.408201E-03 0.286E-01 1.18 1.0 T 3 -150.3928575 -0.416741E-03 0.628E-02 1.19 1.0 T 4 -150.3928564 0.106987E-05 0.691E-02 1.19 1.0 T 5 -150.3928562 0.200575E-06 0.563E-02 1.19 1.0 T 6 -150.3928728 -0.165628E-04 0.113E-02 1.19 1.0 T 7 -150.3928755 -0.273155E-05 0.316E-03 1.19 2.9 T 8 -150.3928755 -0.516422E-10 0.307E-03 1.19 3.0 T 9 -150.3928756 -0.802384E-07 0.103E-03 1.19 9.1 T 10 -150.3928756 -0.960944E-08 0.688E-04 1.19 13.5 T 11 -150.3928756 -0.115596E-07 0.448E-04 1.19 20.7 T SCC iter. ... 0 min, 0.149 sec gradient ... 0 min, 0.066 sec * total energy : -148.6373190 Eh change -0.1510321E-03 Eh gradient norm : 0.0032095 Eh/α predicted -0.1114966E-03 ( -26.18%) displ. norm : 0.4621281 α lambda -0.1641905E-03 maximum displ.: 0.2738312 α in ANC's #2, #4, #13, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -150.3929798 -0.150393E+03 0.760E-02 1.18 0.0 T 2 -150.3924762 0.503612E-03 0.326E-01 1.17 1.0 T 3 -150.3929888 -0.512564E-03 0.673E-02 1.18 1.0 T 4 -150.3929889 -0.683916E-07 0.703E-02 1.18 1.0 T 5 -150.3929862 0.263926E-05 0.623E-02 1.18 1.0 T 6 -150.3930072 -0.209738E-04 0.107E-02 1.18 1.0 T 7 -150.3930096 -0.244352E-05 0.399E-03 1.18 2.3 T 8 -150.3930096 -0.974578E-08 0.310E-03 1.18 3.0 T 9 -150.3930097 -0.102145E-06 0.121E-03 1.18 7.6 T 10 -150.3930098 -0.116781E-07 0.934E-04 1.18 9.9 T 11 -150.3930098 -0.149894E-07 0.547E-04 1.18 17.0 T SCC iter. ... 0 min, 0.150 sec gradient ... 0 min, 0.066 sec * total energy : -148.6374522 Eh change -0.1332393E-03 Eh gradient norm : 0.0034256 Eh/α predicted -0.9962845E-04 ( -25.23%) displ. norm : 0.4344600 α lambda -0.1387597E-03 maximum displ.: 0.2653109 α in ANC's #2, #4, #6, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -150.3934467 -0.150393E+03 0.597E-02 1.18 0.0 T 2 -150.3930608 0.385898E-03 0.268E-01 1.17 1.0 T 3 -150.3934556 -0.394747E-03 0.509E-02 1.18 1.0 T 4 -150.3934507 0.482767E-05 0.645E-02 1.18 1.0 T 5 -150.3934508 -0.796380E-07 0.504E-02 1.18 1.0 T 6 -150.3934644 -0.136445E-04 0.893E-03 1.18 1.0 T 7 -150.3934662 -0.172773E-05 0.228E-03 1.18 4.1 T 8 -150.3934662 -0.743041E-07 0.225E-03 1.18 4.1 T 9 -150.3934663 -0.334317E-07 0.128E-03 1.18 7.3 T 10 -150.3934663 -0.154478E-07 0.812E-04 1.18 11.4 T 11 -150.3934663 -0.217958E-07 0.487E-04 1.18 19.1 T SCC iter. ... 0 min, 0.150 sec gradient ... 0 min, 0.067 sec * total energy : -148.6375669 Eh change -0.1146733E-03 Eh gradient norm : 0.0030679 Eh/α predicted -0.8248077E-04 ( -28.07%) displ. norm : 0.4444475 α lambda -0.1311866E-03 maximum displ.: 0.2755140 α in ANC's #2, #4, #6, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -150.3931150 -0.150393E+03 0.576E-02 1.18 0.0 T 2 -150.3928309 0.284022E-03 0.233E-01 1.17 1.0 T 3 -150.3931183 -0.287325E-03 0.535E-02 1.17 1.0 T 4 -150.3931139 0.438251E-05 0.658E-02 1.18 1.0 T 5 -150.3931087 0.516630E-05 0.603E-02 1.18 1.0 T 6 -150.3931288 -0.200968E-04 0.630E-03 1.18 1.5 T 7 -150.3931297 -0.864026E-06 0.312E-03 1.18 3.0 T 8 -150.3931297 -0.301922E-07 0.260E-03 1.18 3.6 T 9 -150.3931298 -0.686478E-07 0.946E-04 1.18 9.8 T 10 -150.3931298 -0.863153E-08 0.706E-04 1.18 13.1 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.067 sec * total energy : -148.6376774 Eh change -0.1105295E-03 Eh gradient norm : 0.0029604 Eh/α predicted -0.7855458E-04 ( -28.93%) displ. norm : 0.4474849 α lambda -0.1481439E-03 maximum displ.: 0.2891554 α in ANC's #2, #4, #9, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -150.3948834 -0.150395E+03 0.466E-02 1.18 0.0 T 2 -150.3947201 0.163247E-03 0.168E-01 1.18 1.0 T 3 -150.3948836 -0.163491E-03 0.483E-02 1.18 1.0 T 4 -150.3948861 -0.252943E-05 0.448E-02 1.18 1.0 T 5 -150.3948726 0.135468E-04 0.670E-02 1.18 1.0 T 6 -150.3948923 -0.196846E-04 0.696E-03 1.18 1.3 T 7 -150.3948946 -0.232291E-05 0.281E-03 1.18 3.3 T 8 -150.3948946 -0.151732E-07 0.244E-03 1.18 3.8 T 9 -150.3948947 -0.732560E-07 0.898E-04 1.18 10.3 T 10 -150.3948947 -0.138736E-07 0.736E-04 1.18 12.6 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.067 sec * total energy : -148.6377945 Eh change -0.1170771E-03 Eh gradient norm : 0.0030594 Eh/α predicted -0.8890578E-04 ( -24.06%) displ. norm : 0.5543903 α lambda -0.1712997E-03 maximum displ.: 0.3537056 α in ANC's #2, #4, #9, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -150.3931341 -0.150393E+03 0.628E-02 1.19 0.0 T 2 -150.3928594 0.274777E-03 0.236E-01 1.19 1.0 T 3 -150.3931360 -0.276595E-03 0.555E-02 1.19 1.0 T 4 -150.3931298 0.613843E-05 0.673E-02 1.18 1.0 T 5 -150.3931172 0.126329E-04 0.767E-02 1.19 1.0 T 6 -150.3931478 -0.306515E-04 0.486E-03 1.19 1.9 T 7 -150.3931480 -0.195244E-06 0.542E-03 1.19 1.7 T 8 -150.3931483 -0.243039E-06 0.217E-03 1.19 4.3 T 9 -150.3931484 -0.882120E-07 0.116E-03 1.19 8.0 T 10 -150.3931484 -0.378515E-07 0.110E-03 1.19 8.4 T 11 -150.3931484 -0.131645E-07 0.645E-04 1.19 14.4 T 12 -150.3931484 -0.100311E-07 0.402E-04 1.19 23.1 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.067 sec * total energy : -148.6379242 Eh change -0.1297402E-03 Eh gradient norm : 0.0042385 Eh/α predicted -0.1119772E-03 ( -13.69%) displ. norm : 0.4639658 α lambda -0.1674316E-03 maximum displ.: 0.3069652 α in ANC's #2, #4, #9, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -150.3939003 -0.150394E+03 0.419E-02 1.19 0.0 T 2 -150.3938454 0.549108E-04 0.974E-02 1.19 1.0 T 3 -150.3938884 -0.429563E-04 0.617E-02 1.19 1.0 T 4 -150.3939006 -0.122235E-04 0.371E-02 1.19 1.0 T 5 -150.3938923 0.826468E-05 0.534E-02 1.19 1.0 T 6 -150.3939053 -0.129603E-04 0.463E-03 1.19 2.0 T 7 -150.3939060 -0.728887E-06 0.245E-03 1.19 3.8 T 8 -150.3939060 0.189925E-07 0.184E-03 1.19 5.0 T 9 -150.3939061 -0.592287E-07 0.797E-04 1.19 11.6 T 10 -150.3939061 -0.251353E-08 0.673E-04 1.19 13.8 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.067 sec * total energy : -148.6380664 Eh change -0.1421573E-03 Eh gradient norm : 0.0036662 Eh/α predicted -0.1017374E-03 ( -28.43%) displ. norm : 0.5563656 α lambda -0.2230535E-03 maximum displ.: 0.3713489 α in ANC's #2, #4, #7, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -150.3950269 -0.150395E+03 0.607E-02 1.21 0.0 T 2 -150.3948948 0.132135E-03 0.188E-01 1.21 1.0 T 3 -150.3950247 -0.129870E-03 0.624E-02 1.20 1.0 T 4 -150.3950336 -0.896238E-05 0.409E-02 1.21 1.0 T 5 -150.3950304 0.325608E-05 0.401E-02 1.21 1.0 T 6 -150.3950400 -0.966881E-05 0.924E-03 1.21 1.0 T 7 -150.3950415 -0.143849E-05 0.517E-03 1.21 1.8 T 8 -150.3950416 -0.108504E-06 0.199E-03 1.21 4.7 T 9 -150.3950416 -0.509868E-07 0.125E-03 1.21 7.4 T 10 -150.3950417 -0.133996E-07 0.108E-03 1.21 8.6 T 11 -150.3950417 -0.137195E-07 0.445E-04 1.21 20.9 T 12 -150.3950417 -0.415056E-08 0.304E-04 1.21 30.6 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.067 sec * total energy : -148.6382487 Eh change -0.1822819E-03 Eh gradient norm : 0.0030000 Eh/α predicted -0.1460511E-03 ( -19.88%) displ. norm : 0.6279700 α lambda -0.2088359E-03 maximum displ.: 0.4199914 α in ANC's #2, #4, #7, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -150.3940806 -0.150394E+03 0.567E-02 1.22 0.0 T 2 -150.3939226 0.158085E-03 0.170E-01 1.22 1.0 T 3 -150.3940721 -0.149578E-03 0.688E-02 1.22 1.0 T 4 -150.3940840 -0.118565E-04 0.453E-02 1.22 1.0 T 5 -150.3940742 0.975880E-05 0.632E-02 1.22 1.0 T 6 -150.3940915 -0.172817E-04 0.716E-03 1.22 1.3 T 7 -150.3940923 -0.766837E-06 0.596E-03 1.22 1.6 T 8 -150.3940924 -0.144900E-06 0.198E-03 1.22 4.7 T 9 -150.3940925 -0.710353E-07 0.166E-03 1.22 5.6 T 10 -150.3940925 -0.219043E-07 0.104E-03 1.22 8.9 T 11 -150.3940925 -0.234006E-07 0.556E-04 1.22 16.7 T 12 -150.3940925 -0.759681E-08 0.388E-04 1.22 23.9 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.067 sec * total energy : -148.6384224 Eh change -0.1736867E-03 Eh gradient norm : 0.0030860 Eh/α predicted -0.1455977E-03 ( -16.17%) displ. norm : 0.5631009 α lambda -0.2138410E-03 maximum displ.: 0.3669912 α in ANC's #2, #4, #11, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -150.3952959 -0.150395E+03 0.461E-02 1.23 0.0 T 2 -150.3952781 0.177742E-04 0.711E-02 1.23 1.0 T 3 -150.3952927 -0.146090E-04 0.595E-02 1.23 1.0 T 4 -150.3952920 0.649515E-06 0.599E-02 1.23 1.0 T 5 -150.3952922 -0.149891E-06 0.538E-02 1.23 1.0 T 6 -150.3953070 -0.148083E-04 0.857E-03 1.23 1.1 T 7 -150.3953077 -0.700852E-06 0.883E-03 1.23 1.1 T 8 -150.3953082 -0.443723E-06 0.233E-03 1.23 4.0 T 9 -150.3953082 -0.897961E-07 0.209E-03 1.23 4.4 T 10 -150.3953083 -0.449079E-07 0.148E-03 1.23 6.3 T 11 -150.3953083 -0.423312E-07 0.901E-04 1.23 10.3 T 12 -150.3953084 -0.305523E-07 0.540E-04 1.23 17.2 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.067 sec * total energy : -148.6385598 Eh change -0.1374427E-03 Eh gradient norm : 0.0039291 Eh/α predicted -0.1408271E-03 ( 2.46%) displ. norm : 0.6635246 α lambda -0.2034000E-03 maximum displ.: 0.4510802 α in ANC's #2, #4, #6, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -150.3918859 -0.150392E+03 0.620E-02 1.24 0.0 T 2 -150.3917516 0.134378E-03 0.166E-01 1.24 1.0 T 3 -150.3918692 -0.117605E-03 0.817E-02 1.24 1.0 T 4 -150.3918839 -0.147164E-04 0.601E-02 1.24 1.0 T 5 -150.3918565 0.274152E-04 0.939E-02 1.24 1.0 T 6 -150.3918983 -0.418082E-04 0.103E-02 1.24 1.0 T 7 -150.3918995 -0.120241E-05 0.565E-03 1.24 1.6 T 8 -150.3918996 -0.148804E-06 0.307E-03 1.24 3.0 T 9 -150.3918998 -0.174303E-06 0.252E-03 1.24 3.7 T 10 -150.3918999 -0.855096E-07 0.198E-03 1.24 4.7 T 11 -150.3919000 -0.987015E-07 0.134E-03 1.24 7.0 T 12 -150.3919001 -0.805711E-07 0.575E-04 1.24 16.2 T 13 -150.3919001 -0.128467E-07 0.324E-04 1.24 28.7 T SCC iter. ... 0 min, 0.177 sec gradient ... 0 min, 0.067 sec * total energy : -148.6386802 Eh change -0.1204366E-03 Eh gradient norm : 0.0045921 Eh/α predicted -0.1464784E-03 ( 21.62%) displ. norm : 0.2456705 α lambda -0.1039011E-03 maximum displ.: 0.1685222 α in ANC's #2, #4, #6, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -150.3928527 -0.150393E+03 0.349E-02 1.25 0.0 T 2 -150.3926383 0.214360E-03 0.197E-01 1.24 1.0 T 3 -150.3928575 -0.219183E-03 0.303E-02 1.24 1.0 T 4 -150.3928596 -0.205154E-05 0.224E-02 1.25 1.0 T 5 -150.3928580 0.154758E-05 0.261E-02 1.24 1.0 T 6 -150.3928608 -0.275334E-05 0.408E-03 1.25 2.3 T 7 -150.3928615 -0.744846E-06 0.240E-03 1.25 3.9 T 8 -150.3928616 -0.556460E-07 0.132E-03 1.25 7.1 T 9 -150.3928616 -0.304966E-07 0.646E-04 1.25 14.4 T 10 -150.3928616 -0.570333E-08 0.628E-04 1.25 14.8 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.067 sec * total energy : -148.6387652 Eh change -0.8500006E-04 Eh gradient norm : 0.0041332 Eh/α predicted -0.5508747E-04 ( -35.19%) displ. norm : 0.5085987 α lambda -0.1907118E-03 maximum displ.: 0.3585451 α in ANC's #2, #4, #6, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -150.3934537 -0.150393E+03 0.653E-02 1.26 0.0 T 2 -150.3929137 0.539925E-03 0.325E-01 1.25 1.0 T 3 -150.3934626 -0.548849E-03 0.611E-02 1.26 1.0 T 4 -150.3934669 -0.432263E-05 0.492E-02 1.26 1.0 T 5 -150.3934594 0.746782E-05 0.567E-02 1.26 1.0 T 6 -150.3934758 -0.163588E-04 0.778E-03 1.26 1.2 T 7 -150.3934770 -0.119436E-05 0.541E-03 1.26 1.7 T 8 -150.3934771 -0.105580E-06 0.316E-03 1.26 2.9 T 9 -150.3934772 -0.142964E-06 0.160E-03 1.26 5.8 T 10 -150.3934773 -0.243684E-07 0.148E-03 1.26 6.3 T 11 -150.3934773 -0.471088E-07 0.993E-04 1.26 9.4 T 12 -150.3934773 -0.324327E-07 0.652E-04 1.26 14.2 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.067 sec * total energy : -148.6388831 Eh change -0.1178726E-03 Eh gradient norm : 0.0034366 Eh/α predicted -0.1200236E-03 ( 1.82%) displ. norm : 0.4114672 α lambda -0.1217560E-03 maximum displ.: 0.2871585 α in ANC's #2, #4, #6, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -150.3943654 -0.150394E+03 0.445E-02 1.28 0.0 T 2 -150.3941415 0.223912E-03 0.207E-01 1.27 1.0 T 3 -150.3943716 -0.230170E-03 0.384E-02 1.27 1.0 T 4 -150.3943709 0.728715E-06 0.421E-02 1.28 1.0 T 5 -150.3943635 0.739450E-05 0.520E-02 1.27 1.0 T 6 -150.3943769 -0.134022E-04 0.672E-03 1.28 1.4 T 7 -150.3943777 -0.833024E-06 0.420E-03 1.27 2.2 T 8 -150.3943778 -0.581298E-07 0.232E-03 1.27 4.0 T 9 -150.3943779 -0.717360E-07 0.846E-04 1.27 11.0 T 10 -150.3943779 -0.254138E-08 0.673E-04 1.27 13.8 T SCC iter. ... 0 min, 0.138 sec gradient ... 0 min, 0.067 sec * total energy : -148.6389618 Eh change -0.7863348E-04 Eh gradient norm : 0.0035941 Eh/α predicted -0.7118627E-04 ( -9.47%) displ. norm : 0.5046625 α lambda -0.1091749E-03 maximum displ.: 0.3633897 α in ANC's #2, #4, #6, ... * RMSD in coord.: 0.8644722 α energy gain -0.3497791E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0029305665611552E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010130 0.010155 0.010223 0.010306 0.010468 0.010560 0.010703 0.010761 0.010805 0.010990 0.011077 Highest eigenvalues 1.406854 1.439849 1.457595 1.473549 1.546037 2.118373 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -150.3930747 -0.150393E+03 0.548E-02 1.30 0.0 T 2 -150.3926088 0.465962E-03 0.289E-01 1.29 1.0 T 3 -150.3930852 -0.476396E-03 0.414E-02 1.29 1.0 T 4 -150.3930865 -0.133861E-05 0.404E-02 1.30 1.0 T 5 -150.3930737 0.128077E-04 0.645E-02 1.29 1.0 T 6 -150.3930917 -0.179897E-04 0.639E-03 1.30 1.5 T 7 -150.3930926 -0.934077E-06 0.527E-03 1.29 1.8 T 8 -150.3930928 -0.160111E-06 0.213E-03 1.29 4.4 T 9 -150.3930929 -0.927111E-07 0.903E-04 1.29 10.3 T 10 -150.3930929 -0.670610E-08 0.829E-04 1.29 11.2 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.067 sec * total energy : -148.6390542 Eh change -0.9241206E-04 Eh gradient norm : 0.0036058 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0554021 α lambda -0.6505440E-04 maximum displ.: 0.0208787 α in ANC's #5, #23, #12, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -150.3940863 -0.150394E+03 0.118E-02 1.30 0.0 T 2 -150.3940692 0.171003E-04 0.545E-02 1.30 1.0 T 3 -150.3940866 -0.173815E-04 0.149E-02 1.30 1.0 T 4 -150.3940876 -0.104198E-05 0.585E-03 1.30 1.6 T 5 -150.3940871 0.481226E-06 0.119E-02 1.30 1.0 T 6 -150.3940876 -0.444271E-06 0.290E-03 1.30 3.2 T 7 -150.3940877 -0.165321E-06 0.168E-03 1.30 5.5 T 8 -150.3940878 -0.252864E-07 0.563E-04 1.30 16.5 T 9 -150.3940878 -0.414764E-08 0.267E-04 1.30 34.8 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.067 sec * total energy : -148.6391083 Eh change -0.5417664E-04 Eh gradient norm : 0.0017975 Eh/α predicted -0.3263454E-04 ( -39.76%) displ. norm : 0.2765958 α lambda -0.1379692E-03 maximum displ.: 0.1047419 α in ANC's #23, #5, #12, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -150.3961077 -0.150396E+03 0.402E-02 1.32 0.0 T 2 -150.3959698 0.137860E-03 0.175E-01 1.31 1.0 T 3 -150.3961172 -0.147352E-03 0.333E-02 1.32 1.0 T 4 -150.3961170 0.222252E-06 0.441E-02 1.32 1.0 T 5 -150.3961170 -0.505279E-07 0.350E-02 1.32 1.0 T 6 -150.3961230 -0.598720E-05 0.121E-02 1.32 1.0 T 7 -150.3961254 -0.240471E-05 0.336E-03 1.32 2.8 T 8 -150.3961257 -0.237702E-06 0.284E-03 1.32 3.3 T 9 -150.3961257 -0.527465E-07 0.108E-03 1.32 8.6 T 10 -150.3961257 -0.127007E-07 0.108E-03 1.32 8.6 T 11 -150.3961257 -0.234924E-07 0.756E-04 1.32 12.3 T 12 -150.3961258 -0.110557E-07 0.533E-04 1.32 17.4 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.067 sec * total energy : -148.6392038 Eh change -0.9545802E-04 Eh gradient norm : 0.0044476 Eh/α predicted -0.7133163E-04 ( -25.27%) displ. norm : 0.0775780 α lambda -0.5010237E-04 maximum displ.: 0.0389931 α in ANC's #5, #12, #4, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -150.3956497 -0.150396E+03 0.160E-02 1.32 0.0 T 2 -150.3956302 0.194572E-04 0.680E-02 1.33 1.0 T 3 -150.3956489 -0.186630E-04 0.199E-02 1.32 1.0 T 4 -150.3956506 -0.170751E-05 0.809E-03 1.32 1.1 T 5 -150.3956500 0.542916E-06 0.126E-02 1.32 1.0 T 6 -150.3956508 -0.778372E-06 0.202E-03 1.32 4.6 T 7 -150.3956509 -0.456682E-07 0.119E-03 1.32 7.8 T 8 -150.3956509 -0.899078E-08 0.266E-04 1.32 35.0 T 9 -150.3956509 -0.132817E-08 0.235E-04 1.32 39.5 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.067 sec * total energy : -148.6392475 Eh change -0.4373039E-04 Eh gradient norm : 0.0035812 Eh/α predicted -0.2520582E-04 ( -42.36%) displ. norm : 0.3030006 α lambda -0.1735540E-03 maximum displ.: 0.1364187 α in ANC's #12, #5, #4, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -150.3936542 -0.150394E+03 0.314E-02 1.33 0.0 T 2 -150.3935716 0.826394E-04 0.128E-01 1.33 1.0 T 3 -150.3936559 -0.843091E-04 0.233E-02 1.33 1.0 T 4 -150.3936458 0.100180E-04 0.543E-02 1.33 1.0 T 5 -150.3936539 -0.810016E-05 0.233E-02 1.33 1.0 T 6 -150.3936577 -0.372247E-05 0.296E-03 1.33 3.1 T 7 -150.3936580 -0.315705E-06 0.162E-03 1.33 5.7 T 8 -150.3936580 -0.203065E-07 0.124E-03 1.33 7.5 T 9 -150.3936580 -0.123191E-07 0.461E-04 1.33 20.1 T 10 -150.3936580 -0.167805E-08 0.413E-04 1.33 22.5 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.066 sec * total energy : -148.6393700 Eh change -0.1225052E-03 Eh gradient norm : 0.0021283 Eh/α predicted -0.9474594E-04 ( -22.66%) displ. norm : 0.3120331 α lambda -0.9619528E-04 maximum displ.: 0.1424614 α in ANC's #5, #12, #4, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -150.3926835 -0.150393E+03 0.311E-02 1.34 0.0 T 2 -150.3925575 0.125993E-03 0.153E-01 1.33 1.0 T 3 -150.3926859 -0.128455E-03 0.203E-02 1.34 1.0 T 4 -150.3926832 0.271187E-05 0.297E-02 1.34 1.0 T 5 -150.3926825 0.699794E-06 0.353E-02 1.33 1.0 T 6 -150.3926875 -0.497031E-05 0.276E-03 1.33 3.4 T 7 -150.3926878 -0.278556E-06 0.105E-03 1.33 8.9 T 8 -150.3926878 -0.616570E-07 0.790E-04 1.33 11.8 T 9 -150.3926878 -0.625408E-08 0.490E-04 1.33 19.0 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.067 sec * total energy : -148.6394443 Eh change -0.7427756E-04 Eh gradient norm : 0.0034208 Eh/α predicted -0.5279210E-04 ( -28.93%) displ. norm : 0.3474396 α lambda -0.9847554E-04 maximum displ.: 0.1619542 α in ANC's #5, #12, #4, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -150.3927845 -0.150393E+03 0.464E-02 1.34 0.0 T 2 -150.3924333 0.351237E-03 0.270E-01 1.33 1.0 T 3 -150.3927912 -0.357967E-03 0.296E-02 1.34 1.0 T 4 -150.3927885 0.277253E-05 0.386E-02 1.34 1.0 T 5 -150.3927908 -0.231328E-05 0.197E-02 1.34 1.0 T 6 -150.3927945 -0.368826E-05 0.357E-03 1.34 2.6 T 7 -150.3927946 -0.139102E-06 0.166E-03 1.34 5.6 T 8 -150.3927948 -0.170495E-06 0.602E-04 1.34 15.4 T 9 -150.3927948 -0.346657E-08 0.607E-04 1.34 15.3 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.067 sec * total energy : -148.6395241 Eh change -0.7983730E-04 Eh gradient norm : 0.0032794 Eh/α predicted -0.5518234E-04 ( -30.88%) displ. norm : 0.3958115 α lambda -0.1126022E-03 maximum displ.: 0.1890554 α in ANC's #5, #12, #1, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -150.3940977 -0.150394E+03 0.522E-02 1.35 0.0 T 2 -150.3935431 0.554565E-03 0.326E-01 1.34 1.0 T 3 -150.3941095 -0.566369E-03 0.286E-02 1.35 1.0 T 4 -150.3941052 0.426725E-05 0.441E-02 1.35 1.0 T 5 -150.3941073 -0.208768E-05 0.277E-02 1.35 1.0 T 6 -150.3941125 -0.515061E-05 0.424E-03 1.35 2.2 T 7 -150.3941127 -0.228341E-06 0.265E-03 1.35 3.5 T 8 -150.3941130 -0.250292E-06 0.160E-03 1.35 5.8 T 9 -150.3941130 -0.343635E-07 0.673E-04 1.35 13.8 T 10 -150.3941130 -0.699140E-08 0.608E-04 1.35 15.3 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.067 sec * total energy : -148.6396108 Eh change -0.8666319E-04 Eh gradient norm : 0.0019159 Eh/α predicted -0.6512360E-04 ( -24.85%) displ. norm : 0.5799088 α lambda -0.8463800E-04 maximum displ.: 0.2845565 α in ANC's #5, #12, #1, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -150.3951970 -0.150395E+03 0.939E-02 1.37 0.0 T 2 -150.3937332 0.146379E-02 0.560E-01 1.35 1.0 T 3 -150.3952251 -0.149192E-02 0.631E-02 1.36 1.0 T 4 -150.3952276 -0.244179E-05 0.539E-02 1.36 1.0 T 5 -150.3952315 -0.397844E-05 0.349E-02 1.36 1.0 T 6 -150.3952403 -0.873812E-05 0.692E-03 1.36 1.3 T 7 -150.3952403 -0.583658E-07 0.295E-03 1.36 3.1 T 8 -150.3952407 -0.332488E-06 0.909E-04 1.36 10.2 T 9 -150.3952407 -0.708857E-08 0.100E-03 1.36 9.3 T 10 -150.3952407 -0.103019E-07 0.566E-04 1.36 16.4 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.066 sec * total energy : -148.6396913 Eh change -0.8049837E-04 Eh gradient norm : 0.0021610 Eh/α predicted -0.4864588E-04 ( -39.57%) displ. norm : 0.2016776 α lambda -0.4350956E-04 maximum displ.: 0.1005785 α in ANC's #5, #12, #1, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -150.3959656 -0.150396E+03 0.253E-02 1.37 0.0 T 2 -150.3958705 0.950661E-04 0.135E-01 1.38 1.0 T 3 -150.3959671 -0.966083E-04 0.215E-02 1.37 1.0 T 4 -150.3959685 -0.138651E-05 0.153E-02 1.37 1.0 T 5 -150.3959658 0.273817E-05 0.284E-02 1.37 1.0 T 6 -150.3959693 -0.354715E-05 0.270E-03 1.37 3.4 T 7 -150.3959694 -0.505718E-07 0.123E-03 1.37 7.6 T 8 -150.3959694 -0.200164E-07 0.810E-04 1.37 11.5 T 9 -150.3959694 -0.341714E-08 0.388E-04 1.37 23.9 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.067 sec * total energy : -148.6397251 Eh change -0.3382694E-04 Eh gradient norm : 0.0018579 Eh/α predicted -0.2264534E-04 ( -33.06%) displ. norm : 0.3440325 α lambda -0.5001736E-04 maximum displ.: 0.1749108 α in ANC's #5, #1, #12, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -150.3962854 -0.150396E+03 0.365E-02 1.40 0.0 T 2 -150.3960979 0.187516E-03 0.192E-01 1.39 1.0 T 3 -150.3962911 -0.193250E-03 0.271E-02 1.40 1.0 T 4 -150.3962913 -0.145461E-06 0.289E-02 1.40 1.0 T 5 -150.3962879 0.334301E-05 0.400E-02 1.39 1.0 T 6 -150.3962946 -0.664815E-05 0.478E-03 1.40 1.9 T 7 -150.3962948 -0.228940E-06 0.441E-03 1.40 2.1 T 8 -150.3962950 -0.164159E-06 0.967E-04 1.40 9.6 T 9 -150.3962950 -0.220073E-07 0.437E-04 1.40 21.2 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.067 sec * total energy : -148.6397800 Eh change -0.5489168E-04 Eh gradient norm : 0.0015728 Eh/α predicted -0.2632505E-04 ( -52.04%) displ. norm : 0.2694581 α lambda -0.3807096E-04 maximum displ.: 0.1480748 α in ANC's #1, #5, #12, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -150.3956767 -0.150396E+03 0.266E-02 1.42 0.0 T 2 -150.3956064 0.703041E-04 0.124E-01 1.41 1.0 T 3 -150.3956787 -0.723043E-04 0.245E-02 1.42 1.0 T 4 -150.3956792 -0.514397E-06 0.240E-02 1.42 1.0 T 5 -150.3956775 0.171470E-05 0.294E-02 1.42 1.0 T 6 -150.3956817 -0.412588E-05 0.339E-03 1.42 2.7 T 7 -150.3956817 -0.402467E-07 0.448E-03 1.42 2.1 T 8 -150.3956818 -0.142198E-06 0.768E-04 1.42 12.1 T 9 -150.3956818 -0.146416E-07 0.491E-04 1.42 18.9 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.067 sec * total energy : -148.6398284 Eh change -0.4842125E-04 Eh gradient norm : 0.0015602 Eh/α predicted -0.1965251E-04 ( -59.41%) displ. norm : 0.3194990 α lambda -0.5953741E-04 maximum displ.: 0.1858873 α in ANC's #1, #5, #18, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -150.3963511 -0.150396E+03 0.397E-02 1.44 0.0 T 2 -150.3961258 0.225360E-03 0.214E-01 1.44 1.0 T 3 -150.3963558 -0.229986E-03 0.329E-02 1.44 1.0 T 4 -150.3963573 -0.151127E-05 0.299E-02 1.44 1.0 T 5 -150.3963541 0.323653E-05 0.373E-02 1.44 1.0 T 6 -150.3963606 -0.659173E-05 0.442E-03 1.44 2.1 T 7 -150.3963607 -0.105036E-06 0.587E-03 1.44 1.6 T 8 -150.3963610 -0.256034E-06 0.104E-03 1.44 8.9 T 9 -150.3963610 -0.405605E-07 0.661E-04 1.44 14.1 T 10 -150.3963610 -0.386342E-08 0.604E-04 1.44 15.4 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.067 sec * total energy : -148.6398957 Eh change -0.6729448E-04 Eh gradient norm : 0.0026715 Eh/α predicted -0.3112053E-04 ( -53.75%) displ. norm : 0.2771055 α lambda -0.7795404E-04 maximum displ.: 0.1659063 α in ANC's #1, #5, #12, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -150.3948914 -0.150395E+03 0.298E-02 1.46 0.0 T 2 -150.3948344 0.570063E-04 0.117E-01 1.46 1.0 T 3 -150.3948926 -0.581786E-04 0.309E-02 1.46 1.0 T 4 -150.3948947 -0.213457E-05 0.244E-02 1.46 1.0 T 5 -150.3948887 0.605042E-05 0.404E-02 1.46 1.0 T 6 -150.3948969 -0.826381E-05 0.417E-03 1.46 2.2 T 7 -150.3948972 -0.302666E-06 0.494E-03 1.46 1.9 T 8 -150.3948975 -0.227337E-06 0.952E-04 1.46 9.8 T 9 -150.3948975 -0.418739E-07 0.532E-04 1.46 17.5 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.067 sec * total energy : -148.6399538 Eh change -0.5810450E-04 Eh gradient norm : 0.0020449 Eh/α predicted -0.4197191E-04 ( -27.76%) displ. norm : 0.2442914 α lambda -0.5206765E-04 maximum displ.: 0.1461399 α in ANC's #1, #5, #18, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -150.3946884 -0.150395E+03 0.342E-02 1.47 0.0 T 2 -150.3945866 0.101827E-03 0.167E-01 1.47 1.0 T 3 -150.3946920 -0.105438E-03 0.180E-02 1.48 1.0 T 4 -150.3946926 -0.577993E-06 0.157E-02 1.47 1.0 T 5 -150.3946923 0.351712E-06 0.138E-02 1.47 1.0 T 6 -150.3946930 -0.784633E-06 0.102E-02 1.47 1.0 T 7 -150.3946936 -0.538929E-06 0.370E-03 1.47 2.5 T 8 -150.3946937 -0.149770E-06 0.742E-04 1.47 12.5 T 9 -150.3946938 -0.274950E-07 0.473E-04 1.47 19.6 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.067 sec * total energy : -148.6399939 Eh change -0.4001037E-04 Eh gradient norm : 0.0016437 Eh/α predicted -0.2758949E-04 ( -31.04%) displ. norm : 0.3106092 α lambda -0.3935363E-04 maximum displ.: 0.1903210 α in ANC's #1, #5, #3, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -150.3945957 -0.150395E+03 0.523E-02 1.49 0.0 T 2 -150.3941833 0.412419E-03 0.303E-01 1.48 1.0 T 3 -150.3946027 -0.419389E-03 0.403E-02 1.49 1.0 T 4 -150.3946033 -0.630058E-06 0.349E-02 1.49 1.0 T 5 -150.3946032 0.152221E-06 0.321E-02 1.49 1.0 T 6 -150.3946085 -0.534215E-05 0.514E-03 1.49 1.8 T 7 -150.3946089 -0.327254E-06 0.386E-03 1.49 2.4 T 8 -150.3946090 -0.164089E-06 0.116E-03 1.49 8.0 T 9 -150.3946091 -0.300945E-07 0.568E-04 1.49 16.3 T 10 -150.3946091 -0.367984E-08 0.596E-04 1.49 15.6 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.067 sec * total energy : -148.6400337 Eh change -0.3987070E-04 Eh gradient norm : 0.0011277 Eh/α predicted -0.2052183E-04 ( -48.53%) displ. norm : 0.1908970 α lambda -0.2447486E-04 maximum displ.: 0.1177519 α in ANC's #1, #5, #3, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -150.3955487 -0.150396E+03 0.310E-02 1.50 0.0 T 2 -150.3954513 0.973380E-04 0.161E-01 1.49 1.0 T 3 -150.3955515 -0.100184E-03 0.157E-02 1.49 1.0 T 4 -150.3955509 0.631691E-06 0.192E-02 1.49 1.0 T 5 -150.3955458 0.507164E-05 0.326E-02 1.49 1.0 T 6 -150.3955522 -0.639257E-05 0.207E-03 1.49 4.5 T 7 -150.3955523 -0.513705E-07 0.170E-03 1.49 5.5 T 8 -150.3955523 -0.307376E-07 0.772E-04 1.49 12.0 T 9 -150.3955523 -0.789174E-08 0.385E-04 1.49 24.1 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.067 sec * total energy : -148.6400628 Eh change -0.2908402E-04 Eh gradient norm : 0.0011568 Eh/α predicted -0.1243612E-04 ( -57.24%) displ. norm : 0.2582407 α lambda -0.3669263E-04 maximum displ.: 0.1505319 α in ANC's #5, #1, #3, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -150.3961730 -0.150396E+03 0.460E-02 1.50 0.0 T 2 -150.3958481 0.324958E-03 0.267E-01 1.49 1.0 T 3 -150.3961784 -0.330310E-03 0.322E-02 1.50 1.0 T 4 -150.3961765 0.183591E-05 0.351E-02 1.50 1.0 T 5 -150.3961753 0.127653E-05 0.328E-02 1.50 1.0 T 6 -150.3961816 -0.634284E-05 0.273E-03 1.50 3.4 T 7 -150.3961818 -0.160625E-06 0.157E-03 1.50 5.9 T 8 -150.3961818 -0.493602E-07 0.120E-03 1.50 7.7 T 9 -150.3961818 -0.958838E-08 0.481E-04 1.50 19.3 T 10 -150.3961818 -0.347799E-08 0.527E-04 1.50 17.6 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.067 sec * total energy : -148.6401074 Eh change -0.4457830E-04 Eh gradient norm : 0.0015886 Eh/α predicted -0.1889465E-04 ( -57.61%) displ. norm : 0.3119703 α lambda -0.3981024E-04 maximum displ.: 0.1877578 α in ANC's #5, #1, #4, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -150.3960962 -0.150396E+03 0.395E-02 1.50 0.0 T 2 -150.3959478 0.148366E-03 0.186E-01 1.50 1.0 T 3 -150.3960984 -0.150516E-03 0.288E-02 1.50 1.0 T 4 -150.3960918 0.660444E-05 0.473E-02 1.50 1.0 T 5 -150.3960890 0.271371E-05 0.436E-02 1.50 1.0 T 6 -150.3961008 -0.117068E-04 0.269E-03 1.50 3.5 T 7 -150.3961009 -0.182363E-06 0.152E-03 1.50 6.1 T 8 -150.3961010 -0.336910E-07 0.112E-03 1.50 8.3 T 9 -150.3961010 -0.836914E-08 0.392E-04 1.50 23.7 T 10 -150.3961010 -0.230935E-08 0.312E-04 1.50 29.7 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.067 sec * total energy : -148.6401554 Eh change -0.4803319E-04 Eh gradient norm : 0.0014510 Eh/α predicted -0.2076786E-04 ( -56.76%) displ. norm : 0.2988976 α lambda -0.3403873E-04 maximum displ.: 0.1809818 α in ANC's #5, #1, #3, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -150.3961169 -0.150396E+03 0.330E-02 1.51 0.0 T 2 -150.3960216 0.953008E-04 0.144E-01 1.50 1.0 T 3 -150.3961177 -0.961210E-04 0.268E-02 1.51 1.0 T 4 -150.3961139 0.380605E-05 0.406E-02 1.51 1.0 T 5 -150.3961097 0.421954E-05 0.415E-02 1.51 1.0 T 6 -150.3961198 -0.101432E-04 0.289E-03 1.51 3.2 T 7 -150.3961200 -0.236481E-06 0.115E-03 1.51 8.1 T 8 -150.3961201 -0.232717E-07 0.882E-04 1.51 10.5 T 9 -150.3961201 -0.491565E-08 0.382E-04 1.51 24.3 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.067 sec * total energy : -148.6401969 Eh change -0.4150523E-04 Eh gradient norm : 0.0011125 Eh/α predicted -0.1769769E-04 ( -57.36%) displ. norm : 0.2898100 α lambda -0.3191573E-04 maximum displ.: 0.1777773 α in ANC's #5, #1, #3, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -150.3959388 -0.150396E+03 0.234E-02 1.51 0.0 T 2 -150.3959226 0.161565E-04 0.552E-02 1.51 1.0 T 3 -150.3959360 -0.134329E-04 0.306E-02 1.51 1.0 T 4 -150.3959377 -0.169378E-05 0.213E-02 1.51 1.0 T 5 -150.3959397 -0.198760E-05 0.431E-03 1.51 2.2 T 6 -150.3959399 -0.229691E-06 0.356E-03 1.51 2.6 T 7 -150.3959400 -0.278842E-07 0.201E-03 1.51 4.6 T 8 -150.3959400 -0.150843E-07 0.853E-04 1.51 10.9 T 9 -150.3959400 -0.855235E-08 0.406E-04 1.51 22.9 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.066 sec * total energy : -148.6402359 Eh change -0.3894665E-04 Eh gradient norm : 0.0009346 Eh/α predicted -0.1655531E-04 ( -57.49%) displ. norm : 0.3819955 α lambda -0.3674988E-04 maximum displ.: 0.2398885 α in ANC's #1, #5, #3, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -150.3954252 -0.150395E+03 0.286E-02 1.51 0.0 T 2 -150.3954045 0.207420E-04 0.631E-02 1.50 1.0 T 3 -150.3954188 -0.143008E-04 0.439E-02 1.50 1.0 T 4 -150.3954251 -0.629146E-05 0.243E-02 1.51 1.0 T 5 -150.3954264 -0.128747E-05 0.132E-02 1.50 1.0 T 6 -150.3954271 -0.710434E-06 0.595E-03 1.51 1.6 T 7 -150.3954273 -0.242247E-06 0.156E-03 1.50 6.0 T 8 -150.3954273 -0.836675E-08 0.892E-04 1.50 10.4 T 9 -150.3954273 -0.107886E-07 0.499E-04 1.50 18.6 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.067 sec * total energy : -148.6402771 Eh change -0.4119439E-04 Eh gradient norm : 0.0010829 Eh/α predicted -0.1956988E-04 ( -52.49%) displ. norm : 0.2906388 α lambda -0.2285085E-04 maximum displ.: 0.1884412 α in ANC's #1, #5, #3, ... ........................................................................ .............................. CYCLE 89 .............................. ........................................................................ 1 -150.3954222 -0.150395E+03 0.200E-02 1.50 0.0 T 2 -150.3954072 0.150044E-04 0.537E-02 1.50 1.0 T 3 -150.3954211 -0.139655E-04 0.248E-02 1.50 1.0 T 4 -150.3954216 -0.411596E-06 0.219E-02 1.50 1.0 T 5 -150.3954181 0.343155E-05 0.344E-02 1.50 1.0 T 6 -150.3954234 -0.527418E-05 0.236E-03 1.50 3.9 T 7 -150.3954235 -0.589600E-07 0.133E-03 1.50 7.0 T 8 -150.3954235 -0.100746E-07 0.634E-04 1.50 14.7 T 9 -150.3954235 -0.409449E-08 0.380E-04 1.50 24.4 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.067 sec * total energy : -148.6403033 Eh change -0.2626568E-04 Eh gradient norm : 0.0008934 Eh/α predicted -0.1185700E-04 ( -54.86%) displ. norm : 0.2528164 α lambda -0.1756705E-04 maximum displ.: 0.1690959 α in ANC's #1, #5, #3, ... ........................................................................ .............................. CYCLE 90 .............................. ........................................................................ 1 -150.3954990 -0.150395E+03 0.161E-02 1.50 0.0 T 2 -150.3954955 0.353407E-05 0.266E-02 1.50 1.0 T 3 -150.3954951 0.413298E-06 0.312E-02 1.50 1.0 T 4 -150.3954990 -0.389974E-05 0.143E-02 1.50 1.0 T 5 -150.3954974 0.160853E-05 0.242E-02 1.50 1.0 T 6 -150.3954997 -0.233457E-05 0.157E-03 1.50 5.9 T 7 -150.3954997 -0.279950E-07 0.108E-03 1.50 8.6 T 8 -150.3954998 -0.735162E-08 0.511E-04 1.50 18.2 T 9 -150.3954998 -0.269347E-08 0.260E-04 1.50 35.8 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.067 sec * total energy : -148.6403240 Eh change -0.2068839E-04 Eh gradient norm : 0.0007068 Eh/α predicted -0.9034084E-05 ( -56.33%) displ. norm : 0.1935429 α lambda -0.1385869E-04 maximum displ.: 0.1307952 α in ANC's #1, #5, #4, ... ........................................................................ .............................. CYCLE 91 .............................. ........................................................................ 1 -150.3957203 -0.150396E+03 0.159E-02 1.50 0.0 T 2 -150.3957050 0.153494E-04 0.577E-02 1.50 1.0 T 3 -150.3957199 -0.149473E-04 0.177E-02 1.50 1.0 T 4 -150.3957203 -0.354497E-06 0.154E-02 1.50 1.0 T 5 -150.3957173 0.295384E-05 0.259E-02 1.50 1.0 T 6 -150.3957210 -0.368411E-05 0.120E-03 1.50 7.7 T 7 -150.3957210 -0.372799E-07 0.530E-04 1.50 17.5 T 8 -150.3957210 -0.779013E-08 0.512E-04 1.50 18.1 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.066 sec * total energy : -148.6403406 Eh change -0.1657411E-04 Eh gradient norm : 0.0006727 Eh/α predicted -0.7046173E-05 ( -57.49%) displ. norm : 0.2003247 α lambda -0.1357678E-04 maximum displ.: 0.1323817 α in ANC's #1, #5, #4, ... ........................................................................ .............................. CYCLE 92 .............................. ........................................................................ 1 -150.3958857 -0.150396E+03 0.171E-02 1.50 0.0 T 2 -150.3958728 0.128401E-04 0.578E-02 1.50 1.0 T 3 -150.3958856 -0.127616E-04 0.151E-02 1.50 1.0 T 4 -150.3958846 0.102835E-05 0.217E-02 1.50 1.0 T 5 -150.3958818 0.274908E-05 0.270E-02 1.50 1.0 T 6 -150.3958863 -0.444697E-05 0.119E-03 1.50 7.8 T 7 -150.3958863 -0.331198E-07 0.587E-04 1.50 15.8 T 8 -150.3958863 -0.751621E-08 0.527E-04 1.50 17.6 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.067 sec * total energy : -148.6403562 Eh change -0.1561297E-04 Eh gradient norm : 0.0006650 Eh/α predicted -0.6911615E-05 ( -55.73%) displ. norm : 0.2065296 α lambda -0.1122647E-04 maximum displ.: 0.1319666 α in ANC's #1, #5, #4, ... * RMSD in coord.: 0.5510953 α energy gain -0.1394462E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0029502712055112E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010098 0.010156 0.010183 0.010374 0.010431 0.010565 0.010668 0.010735 0.010844 0.011013 0.011152 Highest eigenvalues 1.410187 1.442419 1.453999 1.469402 1.550137 2.140938 ........................................................................ .............................. CYCLE 93 .............................. ........................................................................ 1 -150.3959329 -0.150396E+03 0.236E-02 1.50 0.0 T 2 -150.3958697 0.632449E-04 0.122E-01 1.50 1.0 T 3 -150.3959338 -0.641312E-04 0.167E-02 1.50 1.0 T 4 -150.3959322 0.164972E-05 0.247E-02 1.50 1.0 T 5 -150.3959312 0.986149E-06 0.236E-02 1.50 1.0 T 6 -150.3959347 -0.348381E-05 0.105E-03 1.50 8.8 T 7 -150.3959347 -0.160196E-07 0.771E-04 1.50 12.0 T 8 -150.3959347 -0.152322E-07 0.536E-04 1.50 17.3 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.067 sec * total energy : -148.6403689 Eh change -0.1271094E-04 Eh gradient norm : 0.0005963 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0207502 α lambda -0.4087199E-06 maximum displ.: 0.0098428 α in ANC's #2, #9, #19, ... ........................................................................ .............................. CYCLE 94 .............................. ........................................................................ 1 -150.3960507 -0.150396E+03 0.348E-03 1.50 0.0 T 2 -150.3960495 0.123977E-05 0.152E-02 1.50 1.0 T 3 -150.3960507 -0.124976E-05 0.324E-03 1.50 2.9 T 4 -150.3960507 -0.612474E-08 0.286E-03 1.50 3.2 T 5 -150.3960506 0.778591E-07 0.546E-03 1.50 1.7 T 6 -150.3960508 -0.112253E-06 0.334E-04 1.50 27.8 T 7 -150.3960508 -0.458499E-08 0.308E-04 1.50 30.1 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.066 sec * total energy : -148.6403724 Eh change -0.3477275E-05 Eh gradient norm : 0.0002985 Eh/α predicted -0.1556482E-05 ( -55.24%) displ. norm : 0.0566848 α lambda -0.5584423E-05 maximum displ.: 0.0276668 α in ANC's #2, #9, #7, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 94 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0902711 Eh -56.6460 kcal/mol total RMSD : 1.9595674 a0 1.0370 Å total power (kW/mol): -2.5213493 (step) -9.3116 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 25.453 sec optimizer setup ... 0 min, 0.001 sec ( 0.005%) model hessian ... 0 min, 1.547 sec ( 6.078%) ANC generation ... 0 min, 0.069 sec ( 0.271%) coordinate transformation ... 0 min, 0.009 sec ( 0.035%) single point calculation ... 0 min, 23.530 sec ( 92.444%) optimization log ... 0 min, 0.062 sec ( 0.245%) hessian update ... 0 min, 0.011 sec ( 0.044%) rational function ... 0 min, 0.048 sec ( 0.190%) ================ final structure: ================ 116 xtb: 6.5.1 (b24c23e) N -3.07558927205334 -3.38419506354539 2.41378638681901 C -2.86150781170139 -4.18028413821532 1.21044032922666 C -2.46090777627749 -5.60004899334928 1.58969192944693 N -3.41542457250635 -6.07873418238940 2.58530338887138 C -4.62419352879470 -6.58525814767576 1.93652360047183 C -5.83502193999147 -6.45965203677778 2.85931073275431 N -6.07912333142219 -5.05441126612238 3.17420099732887 Mo -3.88338610229846 -4.40972538731887 3.91342072227375 N -2.50602998633035 -5.28509785471485 5.06199406564584 C -1.91737276484895 -6.47546504414843 4.47570417961582 C -2.84203663462999 -7.10592718289792 3.44127999365699 H -1.73573649245679 -7.25354193786574 5.22850914203305 H -0.94483768761075 -6.24264695429733 4.01310904850983 H -3.65954453894743 -7.59946940486601 3.97799877567813 H -2.30403593474695 -7.86447548268388 2.85322512124305 H -6.68777346006347 -6.89932187455398 2.33617417408469 H -5.68498648128708 -7.05366495268265 3.77590153652130 H -4.82340066426832 -5.98313249994803 1.04702292708189 H -4.48835027071346 -7.63045539698475 1.62432701115926 H -2.07585026267474 -3.77008203839904 0.57273126174651 H -3.78681093927482 -4.20129121637697 0.61098200708148 H -1.47183624907960 -5.57513471738293 2.04983146405182 H -2.42803697914860 -6.26034847912844 0.71234810776608 C -2.64285264074296 -1.99454577491068 2.22543880185837 C -1.13398234141688 -1.88368281717639 1.87549140078671 C -0.21514480788756 -2.73831671182394 2.74536719840124 C 1.13694655619120 -2.95161013704158 2.06314072312426 C 2.04538591597170 -3.90842373638742 2.81325064741400 Cl 1.40217332884101 -5.58151289031438 2.75459122221236 C -2.93980492943091 -1.20992568639876 3.51008880348165 C -2.75852469576781 0.30234707501743 3.39385119721806 C -3.62110173694106 0.85952278387121 2.26787350899952 C -3.27729170102996 0.16070031019770 0.95871701094636 C -3.46515886623174 -1.34974622463724 1.07903516830570 C -7.50688582742420 -4.68621485969738 3.19044684668367 C -8.28899090013758 -5.55741756943382 4.20451921156855 C -7.75906813841978 -5.48659966032379 5.62317529873069 C -8.69990658385579 -5.98682544188993 6.70718217083753 C -9.54876291729153 -4.84445482566524 7.24208076071273 Cl -10.68801106440123 -5.39885400770848 8.51419896008813 C -7.66433927223026 -3.21032452317383 3.59370843743210 C -6.91107685702747 -2.29133490656871 2.63942561275255 C -7.46967492118008 -2.43954524393405 1.22790614903280 C -7.37996115888000 -3.89701601279139 0.79038746938562 C -8.10999576777566 -4.80767408978906 1.77618029010723 C -2.07863205604728 -5.08404541228020 6.45817558574772 C -3.04434008515018 -5.93365903690302 7.32446532408653 C -2.88681314262756 -5.83744341868846 8.83976388446334 C -3.98825049382558 -6.62420311269595 9.54985877033029 C -3.89710355490232 -6.53017845671502 11.06321372708758 Cl -2.40691793222195 -7.31182203233437 11.66633508726321 C -0.60657164406897 -5.47362250836933 6.73792100292865 C 0.34020118097999 -4.44633663179803 6.12828029483343 C 0.26887894700341 -3.12198466772661 6.89673862058298 C -1.06755838557536 -3.00194205152282 7.63061728403015 C -2.20974162686603 -3.58461144393236 6.80106068177145 H -0.98842877708393 -2.16099305980295 0.83011502134006 H -0.83599608562447 -0.84154888073302 1.96051795253664 H -0.69817780955722 -3.69967587356890 2.93512004160528 H -0.06017801446944 -2.25256917607685 3.70942875183296 H 0.98250322026720 -3.33230341789858 1.05144806980505 H 1.65868355664270 -1.99502815279500 1.98582098063628 H 2.12593318096447 -3.64814423209009 3.86741079852785 H 3.03512588814909 -3.95558810916578 2.36026350602061 H -3.98199277089516 -1.40641649242216 3.76357547520182 H -2.31025176727403 -1.60261963274978 4.30961057249572 H -1.71355879712034 0.55485111106203 3.21354145602452 H -3.04352366869150 0.76212576521818 4.34320068569318 H -3.46463126717505 1.93533000033289 2.17209474312924 H -4.67518457555873 0.69211889137613 2.50243703616711 H -2.24821835296523 0.38973582687274 0.68118229011204 H -3.92414441672173 0.53191574778793 0.16084491028684 H -3.20293931723833 -1.81355090390545 0.12750470410332 H -4.51892582388663 -1.55822804426762 1.27134985706522 H -9.33428355017174 -5.22893584099489 4.21301083969236 H -8.30312122983030 -6.60256576224169 3.86577135529720 H -5.78164751239645 -4.88641927459371 4.16855172473874 H -6.53212509471354 -4.94599815672632 7.78581666129142 H -8.11962781995282 -6.42256833635444 7.52983045545800 H -9.34654928327985 -6.76929112840316 6.30196960157077 H -10.16115068670730 -4.40344432514526 6.45576148927047 H -8.93089614569298 -4.07104093260981 7.70093904343018 H -7.32956618710566 -3.08163231586264 4.62325794311746 H -8.72876197214271 -2.96167002744042 3.57002576409196 H -7.00013150248155 -1.25441037086304 2.97245878512505 H -5.84967293317160 -2.57614076186876 2.64854799895490 H -6.91349065200557 -1.80738888322837 0.53398272571084 H -8.51313814790716 -2.11624171498015 1.21547428872242 H -6.32811569192355 -4.18673524759865 0.74776432614033 H -7.81021889964505 -4.01775574072439 -0.20484104353351 H -8.08287408017464 -5.83766696049281 1.41729506874579 H -9.16139154504264 -4.51799060419726 1.82883912272795 H -4.05961105113891 -5.61024246316709 7.05932013699354 H -2.93677816457209 -6.98460757465760 7.03515345927154 H -1.92123180713305 -6.23629174178098 9.15421760857750 H -2.94708048621382 -4.79425779229710 9.15399884277127 H -3.94642823079395 -7.67280877321358 9.24640358091854 H -4.96096567129486 -6.22684612101911 9.24727163566880 H -3.85790252104159 -5.49264962429012 11.39449324274532 H -4.72784289136346 -7.04464142190295 11.54576871948460 H -0.36736219937529 -6.46751388356465 6.36599494920464 H -0.45386336392935 -5.50252698752801 7.81568290864589 H 0.04153923118651 -4.29274155788127 5.09248929885092 H 1.35980130651201 -4.83513876931195 6.13773497470012 H 1.08147107715300 -3.05898750077811 7.62235876680564 H 0.38170787737698 -2.28739191658868 6.20328708410785 H -1.28270784249528 -1.95053811037171 7.83605709541606 H -1.01180688618142 -3.50978693566023 8.59414019580958 H -3.14726380864478 -3.42211453727617 7.33258324493571 H -2.24584725067245 -3.06642974001670 5.84026092915875 N -4.72775796502552 -2.86724084586307 5.45246601824790 H -4.18523237965053 -2.18450926611490 5.96326230415904 H -5.06627906339686 -3.59149012238877 6.13082391505295 H -5.56737612084223 -2.40546166808569 5.12986822507237 N -5.97572169934460 -4.71032556865100 6.95478565444477 N -6.58870175509629 -4.98062308453375 5.82057214955013 Bond Distances (Angstroems) --------------------------- N1-C2=1.4586 N1-Mo8=1.9883 N1-C24=1.4676 C2-N1=1.4586 C2-C3=1.5232 C2-H20=1.0919 C2-H21=1.1027 C3-C2=1.5232 C3-N4=1.4600 C3-H22=1.0912 C3-H23=1.0985 N4-C3=1.4600 N4-C5=1.4624 N4-Mo8=2.1837 N4-C11=1.4549 C5-N4=1.4624 C5-C6=1.5276 C5-H18=1.0925 C5-H19=1.0993 C6-C5=1.5276 C6-N7=1.4606 C6-H16=1.0928 C6-H17=1.1025 N7-C6=1.4606 N7-Mo8=2.4049 N7-C35=1.4746 N7-H77=1.0514 Mo8-N1=1.9883 Mo8-N4=2.1837 Mo8-N7=2.4049 Mo8-N9=1.9956 Mo8-H77=1.9738 Mo8-N111=2.3369 N9-Mo8=1.9956 N9-C10=1.4516 N9-C46=1.4739 C10-N9=1.4516 C10-C11=1.5240 C10-H12=1.0978 C10-H13=1.1018 C11-N4=1.4549 C11-C10=1.5240 C11-H14=1.0954 C11-H15=1.1003 H12-C10=1.0978 H13-C10=1.1018 H14-C11=1.0954 H15-C11=1.1003 H16-C6=1.0928 H17-C6=1.1025 H18-C5=1.0925 H19-C5=1.0993 H20-C2=1.0919 H21-C2=1.1027 H22-C3=1.0912 H23-C3=1.0985 C24-N1=1.4676 C24-C25=1.5529 C24-C30=1.5343 C24-C34=1.5512 C25-C24=1.5529 C25-C26=1.5269 C25-H57=1.0913 C25-H58=1.0872 C26-C25=1.5269 C26-C27=1.5294 C26-H59=1.0925 C26-H60=1.0906 C27-C26=1.5294 C27-C28=1.5177 C27-H61=1.0919 C27-H62=1.0924 C28-C27=1.5177 C28-Cl29=1.7934 C28-H63=1.0888 C28-H64=1.0895 Cl29-C28=1.7934 C30-C24=1.5343 C30-C31=1.5275 C30-H65=1.0904 C30-H66=1.0908 C31-C30=1.5275 C31-C32=1.5239 C31-H67=1.0901 C31-H68=1.0927 C32-C31=1.5239 C32-C33=1.5233 C32-H69=1.0913 C32-H70=1.0928 C33-C32=1.5233 C33-C34=1.5268 C33-H71=1.0902 C33-H72=1.0922 C34-C24=1.5512 C34-C33=1.5268 C34-H73=1.0905 C34-H74=1.0913 C35-N7=1.4746 C35-C36=1.5489 C35-C41=1.5381 C35-C45=1.5423 C36-C35=1.5489 C36-C37=1.5161 C36-H75=1.0957 C36-H76=1.0988 C37-C36=1.5161 C37-C38=1.5200 C37-N116=1.2902 C38-C37=1.5200 C38-C39=1.5204 C38-H79=1.0970 C38-H80=1.0930 C39-C38=1.5204 C39-Cl40=1.7954 C39-H81=1.0899 C39-H82=1.0911 Cl40-C39=1.7954 C41-C35=1.5381 C41-C42=1.5240 C41-H83=1.0902 C41-H84=1.0933 C42-C41=1.5240 C42-C43=1.5252 C42-H85=1.0927 C42-H86=1.0990 C43-C42=1.5252 C43-C44=1.5244 C43-H87=1.0911 C43-H88=1.0925 C44-C43=1.5244 C44-C45=1.5278 C44-H89=1.0918 C44-H90=1.0910 C45-C35=1.5423 C45-C44=1.5278 C45-H91=1.0911 C45-H92=1.0918 C46-N9=1.4739 C46-C47=1.5508 C46-C52=1.5482 C46-C56=1.5437 C47-C46=1.5508 C47-C48=1.5265 C47-H93=1.0980 C47-H94=1.0953 C48-C47=1.5265 C48-C49=1.5285 C48-H95=1.0910 C48-H96=1.0912 C49-C48=1.5285 C49-C50=1.5190 C49-H97=1.0924 C49-H98=1.0934 C50-C49=1.5190 C50-Cl51=1.7876 C50-H99=1.0898 C50-H100=1.0898 Cl51-C50=1.7876 C52-C46=1.5482 C52-C53=1.5243 C52-H101=1.0878 C52-H102=1.0889 C53-C52=1.5243 C53-C54=1.5328 C53-H103=1.0889 C53-H104=1.0913 C54-C53=1.5328 C54-C55=1.5294 C54-H105=1.0912 C54-H106=1.0909 C55-C54=1.5294 C55-C56=1.5272 C55-H107=1.0927 C55-H108=1.0906 C56-C46=1.5437 C56-C55=1.5272 C56-H109=1.0899 C56-H110=1.0922 H57-C25=1.0913 H58-C25=1.0872 H59-C26=1.0925 H60-C26=1.0906 H61-C27=1.0919 H62-C27=1.0924 H63-C28=1.0888 H64-C28=1.0895 H65-C30=1.0904 H66-C30=1.0908 H67-C31=1.0901 H68-C31=1.0927 H69-C32=1.0913 H70-C32=1.0928 H71-C33=1.0902 H72-C33=1.0922 H73-C34=1.0905 H74-C34=1.0913 H75-C36=1.0957 H76-C36=1.0988 H77-N7=1.0514 H77-Mo8=1.9738 H78-N115=1.0275 H79-C38=1.0970 H80-C38=1.0930 H81-C39=1.0899 H82-C39=1.0911 H83-C41=1.0902 H84-C41=1.0933 H85-C42=1.0927 H86-C42=1.0990 H87-C43=1.0911 H88-C43=1.0925 H89-C44=1.0918 H90-C44=1.0910 H91-C45=1.0911 H92-C45=1.0918 H93-C47=1.0980 H94-C47=1.0953 H95-C48=1.0910 H96-C48=1.0912 H97-C49=1.0924 H98-C49=1.0934 H99-C50=1.0898 H100-C50=1.0898 H101-C52=1.0878 H102-C52=1.0889 H103-C53=1.0889 H104-C53=1.0913 H105-C54=1.0912 H106-C54=1.0909 H107-C55=1.0927 H108-C55=1.0906 H109-C56=1.0899 H110-C56=1.0922 N111-Mo8=2.3369 N111-H112=1.0106 N111-H113=1.0485 N111-H114=1.0111 H112-N111=1.0106 H113-N111=1.0485 H114-N111=1.0111 N115-H78=1.0275 N115-N116=1.3173 N116-C37=1.2902 N116-N115=1.3173 C H Rav=1.0928 sigma=0.0035 Rmin=1.0872 Rmax=1.1027 64 C C Rav=1.5305 sigma=0.0103 Rmin=1.5161 Rmax=1.5529 33 N H Rav=1.0298 sigma=0.0175 Rmin=1.0106 Rmax=1.0514 5 N C Rav=1.4454 sigma=0.0522 Rmin=1.2902 Rmax=1.4746 10 N N Rav=1.3173 sigma=0.0000 Rmin=1.3173 Rmax=1.3173 1 Cl C Rav=1.7921 sigma=0.0033 Rmin=1.7876 Rmax=1.7954 3 Mo H Rav=1.9738 sigma=0.0000 Rmin=1.9738 Rmax=1.9738 1 Mo N Rav=2.1819 sigma=0.1708 Rmin=1.9883 Rmax=2.4049 5 selected bond angles (degree) -------------------- Mo8-N1-C2=113.60 C24-N1-C2=111.57 C24-N1-Mo8=134.83 C3-C2-N1=109.99 H20-C2-N1=112.48 H20-C2-C3=107.84 H21-C2-N1=109.62 H21-C2-C3=109.77 H21-C2-H20=107.06 N4-C3-C2=107.67 H22-C3-C2=108.79 H22-C3-N4=108.21 H23-C3-C2=111.67 H23-C3-N4=111.54 H23-C3-H22=108.87 C5-N4-C3=110.57 Mo8-N4-C3=107.71 Mo8-N4-C5=110.94 C11-N4-C3=112.03 C11-N4-C5=110.01 C11-N4-Mo8=105.44 C6-C5-N4=111.02 H18-C5-N4=108.73 H18-C5-C6=107.58 H19-C5-N4=110.68 H19-C5-C6=110.35 H19-C5-H18=108.38 N7-C6-C5=109.99 H16-C6-C5=107.23 H16-C6-N7=111.09 H17-C6-C5=110.49 H17-C6-N7=111.21 H17-C6-H16=106.70 Mo8-N7-C6= 99.88 C35-N7-C6=113.85 C35-N7-Mo8=144.46 H77-N7-C6=108.08 H77-N7-Mo8= 53.71 H77-N7-C35=102.92 N4-Mo8-N1= 81.28 N7-Mo8-N1=106.10 N7-Mo8-N4= 78.69 N9-Mo8-N1=112.33 N9-Mo8-N4= 82.35 N9-Mo8-N7=133.59 H77-Mo8-N1=127.79 H77-Mo8-N4= 95.75 H77-Mo8-N7= 25.43 H77-Mo8-N9=118.91 N111-Mo8-N1=107.64 N111-Mo8-N4=169.26 N111-Mo8-N7= 92.84 N111-Mo8-N9= 99.20 N111-Mo8-H77= 74.14 C10-N9-Mo8=114.02 C46-N9-Mo8=133.27 C46-N9-C10=112.14 C11-C10-N9=111.55 H12-C10-N9=111.80 H12-C10-C11=105.82 H13-C10-N9=110.75 H13-C10-C11=109.75 H13-C10-H12=106.96 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=324.22 C3-C2-N1-C24=144.48 H20-C2-N1-Mo8=204.00 H20-C2-N1-C24= 24.26 H21-C2-N1-Mo8= 85.01 H21-C2-N1-C24=265.27 N4-C3-C2-N1= 49.35 N4-C3-C2-H20=172.34 N4-C3-C2-H21=288.65 H22-C3-C2-N1=292.29 H22-C3-C2-H20= 55.29 H22-C3-C2-H21=171.60 H23-C3-C2-N1=172.11 H23-C3-C2-H20=295.10 H23-C3-C2-H21= 51.41 C5-N4-C3-C2= 82.81 C5-N4-C3-H22=200.24 C5-N4-C3-H23=319.97 Mo8-N4-C3-C2=321.43 Mo8-N4-C3-H22= 78.86 Mo8-N4-C3-H23=198.59 C11-N4-C3-C2=205.92 C11-N4-C3-H22=323.35 C11-N4-C3-H23= 83.07 C6-C5-N4-C3=207.21 C6-C5-N4-Mo8=326.66 C6-C5-N4-C11= 82.94 H18-C5-N4-C3=325.37 H18-C5-N4-Mo8= 84.82 H18-C5-N4-C11=201.10 H19-C5-N4-C3= 84.31 H19-C5-N4-Mo8=203.76 H19-C5-N4-C11=320.04 N7-C6-C5-N4= 61.89 N7-C6-C5-H18=303.04 N7-C6-C5-H19=184.98 H16-C6-C5-N4=182.80 H16-C6-C5-H18= 63.95 H16-C6-C5-H19=305.90 H17-C6-C5-N4=298.73 H17-C6-C5-H18=179.88 H17-C6-C5-H19= 61.82 Mo8-N7-C6-C5=308.37 Mo8-N7-C6-H16=189.80 Mo8-N7-C6-H17= 71.10 C35-N7-C6-C5=139.80 C35-N7-C6-H16= 21.23 C35-N7-C6-H17=262.53 H77-N7-C6-C5=253.47 H77-N7-C6-H16=134.91 H77-N7-C6-H17= 16.21 N4-Mo8-N1-C2= 10.82 N4-Mo8-N1-C24=190.48 N7-Mo8-N1-C2=295.35 N7-Mo8-N1-C24=115.01 N9-Mo8-N1-C2= 88.78 N9-Mo8-N1-C24=268.44 H77-Mo8-N1-C2=280.29 H77-Mo8-N1-C24= 99.95 N111-Mo8-N1-C2=196.96 N111-Mo8-N1-C24= 16.62 N1-Mo8-N4-C3= 16.46 N1-Mo8-N4-C5=255.31 N1-Mo8-N4-C11=136.24 N7-Mo8-N4-C3=124.94 N7-Mo8-N4-C5= 3.79 N7-Mo8-N4-C11=244.72 N9-Mo8-N4-C3=262.36 N9-Mo8-N4-C5=141.21 N9-Mo8-N4-C11= 22.14 H77-Mo8-N4-C3=143.88 H77-Mo8-N4-C5= 22.74 H77-Mo8-N4-C11=263.67 N111-Mo8-N4-C3=163.30 N111-Mo8-N4-C5= 42.15 N111-Mo8-N4-C11=283.08 N1-Mo8-N7-C6=103.32 N1-Mo8-N7-C35=265.15 N1-Mo8-N7-H77=208.57 N4-Mo8-N7-C6= 25.95 N4-Mo8-N7-C35=187.78 N4-Mo8-N7-H77=131.20 N9-Mo8-N7-C6=318.16 N9-Mo8-N7-C35=119.99 N9-Mo8-N7-H77= 63.40 H77-Mo8-N7-C6=254.76 H77-Mo8-N7-C35= 56.59 N111-Mo8-N7-C6=212.60 N111-Mo8-N7-C35= 14.43 N111-Mo8-N7-H77=317.84 C10-N9-Mo8-N1=283.77 C10-N9-Mo8-N4= 1.03 C10-N9-Mo8-N7= 67.38 C10-N9-Mo8-H77= 93.39 C10-N9-Mo8-N111=170.29 C46-N9-Mo8-N1=113.25 C46-N9-Mo8-N4=190.51 C46-N9-Mo8-N7=256.86 C46-N9-Mo8-H77=282.87 C46-N9-Mo8-N111=359.77 C11-C10-N9-Mo8=336.24 C11-C10-N9-C46=148.80 H12-C10-N9-Mo8=217.97 H12-C10-N9-C46= 30.53 H13-C10-N9-Mo8= 98.80 H13-C10-N9-C46=271.36 CMA Distance (Angstroems) --------------------------- R(CMA): 1.4757 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 281 : : # atomic orbitals 277 : : # shells 167 : : # electrons 275 : : 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 -150.3960508 -0.150396E+03 0.144E-04 1.50 0.0 T 2 -150.3960508 0.294818E-09 0.286E-04 1.50 32.5 T 3 -150.3960508 -0.353708E-09 0.259E-04 1.50 35.9 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0825395 -29.4574 ... ... ... ... 132 2.0000 -0.3977835 -10.8242 133 2.0000 -0.3692385 -10.0475 134 2.0000 -0.3550453 -9.6613 135 2.0000 -0.3472240 -9.4484 136 2.0000 -0.3341120 -9.0917 137 1.6542 -0.3047926 -8.2938 138 1.3458 -0.3035813 -8.2609 (HOMO) 139 -0.2483758 -6.7587 (LUMO) 140 -0.2128073 -5.7908 141 -0.2070414 -5.6339 142 -0.1823284 -4.9614 143 -0.1779610 -4.8426 ... ... ... 277 2.2915151 62.3553 ------------------------------------------------------------- HL-Gap 0.0552054 Eh 1.5022 eV Fermi-level -0.2900336 Eh -7.8922 eV SCC (total) 0 d, 0 h, 0 min, 0.131 sec SCC setup ... 0 min, 0.003 sec ( 2.357%) Dispersion ... 0 min, 0.003 sec ( 2.082%) classical contributions ... 0 min, 0.000 sec ( 0.214%) integral evaluation ... 0 min, 0.013 sec ( 10.087%) iterations ... 0 min, 0.044 sec ( 33.293%) molecular gradient ... 0 min, 0.067 sec ( 50.703%) printout ... 0 min, 0.002 sec ( 1.223%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -148.640372401029 Eh :: :: total w/o Gsasa/hb -148.602071198971 Eh :: :: gradient norm 0.000297628865 Eh/a0 :: :: HOMO-LUMO gap 1.502215942426 eV :: ::.................................................:: :: SCC energy -150.396050764114 Eh :: :: -> isotropic ES 0.137556858384 Eh :: :: -> anisotropic ES 0.002879020023 Eh :: :: -> anisotropic XC 0.084509407140 Eh :: :: -> dispersion -0.161047457375 Eh :: :: -> Gsolv -0.073036089787 Eh :: :: -> Gelec -0.034734887730 Eh :: :: -> Gsasa -0.042825081929 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.744671835488 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00030 estimated CPU time 91.99 min estimated wall time 7.68 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 10.90 15.95 21.49 22.61 26.59 31.76 eigval : 38.31 40.44 44.94 51.77 53.32 60.84 eigval : 64.54 70.91 74.65 76.59 79.10 86.93 eigval : 90.56 95.97 107.68 120.06 123.69 124.30 eigval : 135.37 146.98 152.28 154.15 162.77 168.05 eigval : 174.25 178.00 185.27 194.47 196.77 209.67 eigval : 211.22 219.56 225.71 231.77 242.16 244.99 eigval : 250.58 255.26 259.54 265.81 277.11 282.92 eigval : 292.12 298.98 310.46 314.63 320.55 336.16 eigval : 340.27 342.21 346.08 350.60 360.01 370.12 eigval : 380.39 384.16 390.56 395.98 399.66 402.65 eigval : 418.84 422.80 426.04 434.48 444.45 457.08 eigval : 464.35 472.14 480.84 492.18 495.74 503.35 eigval : 506.97 522.47 530.21 541.22 553.17 554.93 eigval : 574.69 589.97 600.55 625.43 629.99 646.88 eigval : 656.14 663.30 674.81 709.13 722.25 764.09 eigval : 767.38 776.98 781.44 784.43 785.98 804.48 eigval : 808.27 815.04 817.65 840.19 848.71 850.50 eigval : 856.82 860.28 871.45 877.45 888.18 890.65 eigval : 893.34 900.48 907.13 912.40 913.30 921.12 eigval : 944.21 948.05 953.49 955.89 959.92 967.16 eigval : 970.34 972.98 979.48 979.88 982.02 984.96 eigval : 988.74 994.47 995.26 1009.79 1012.32 1022.31 eigval : 1037.26 1039.44 1043.31 1049.75 1052.55 1058.87 eigval : 1063.41 1073.51 1077.94 1080.48 1081.61 1085.51 eigval : 1089.62 1090.37 1093.35 1096.68 1099.27 1100.09 eigval : 1104.67 1109.60 1111.60 1113.29 1118.15 1119.30 eigval : 1122.83 1125.73 1137.23 1140.35 1142.77 1148.00 eigval : 1153.49 1155.64 1156.76 1158.67 1166.49 1168.32 eigval : 1170.56 1174.71 1177.31 1178.35 1184.10 1201.99 eigval : 1209.05 1211.93 1218.78 1225.85 1227.85 1232.41 eigval : 1238.03 1239.72 1240.62 1242.14 1245.25 1246.30 eigval : 1247.89 1249.54 1251.40 1251.64 1253.08 1257.65 eigval : 1259.64 1263.30 1265.86 1269.95 1271.13 1272.46 eigval : 1275.20 1281.87 1283.51 1286.89 1290.78 1299.34 eigval : 1305.36 1310.15 1313.86 1318.01 1319.24 1325.35 eigval : 1331.65 1332.94 1334.22 1335.19 1338.78 1339.32 eigval : 1340.74 1341.57 1344.63 1346.12 1347.44 1347.76 eigval : 1348.53 1352.20 1352.83 1355.65 1357.16 1358.38 eigval : 1363.07 1364.55 1369.90 1375.06 1423.64 1431.27 eigval : 1443.02 1444.97 1454.60 1457.52 1463.04 1463.28 eigval : 1464.73 1469.77 1471.93 1472.21 1475.38 1477.90 eigval : 1478.59 1480.60 1481.04 1482.78 1483.04 1485.24 eigval : 1487.05 1488.41 1492.19 1494.56 1496.80 1499.43 eigval : 1502.55 1504.75 1508.15 1509.85 1515.12 1530.24 eigval : 1531.27 1546.88 1627.78 2730.16 2806.42 2809.64 eigval : 2825.83 2828.57 2866.28 2870.56 2884.02 2884.73 eigval : 2888.06 2890.91 2898.64 2915.67 2926.04 2928.60 eigval : 2930.90 2953.04 2957.78 2958.91 2959.04 2959.18 eigval : 2960.36 2961.61 2962.52 2964.01 2966.27 2967.33 eigval : 2967.54 2969.60 2970.16 2970.66 2971.17 2973.60 eigval : 2973.65 2976.17 2977.69 2978.02 2978.69 2980.19 eigval : 2980.44 2981.39 2982.42 2982.79 2985.30 2985.62 eigval : 2985.78 2985.91 2987.71 2987.84 2988.77 2989.47 eigval : 2989.75 2990.85 2992.16 2993.43 2993.99 2995.24 eigval : 2996.86 2997.34 2998.71 3000.92 3002.10 3002.23 eigval : 3022.62 3028.84 3029.24 3125.39 3454.40 3464.97 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0825394 -29.4574 ... ... ... ... 126 2.0000 -0.4262035 -11.5976 127 2.0000 -0.4245138 -11.5516 128 2.0000 -0.4213795 -11.4663 129 2.0000 -0.4164644 -11.3326 130 2.0000 -0.4144724 -11.2784 131 2.0000 -0.4064635 -11.0604 132 2.0000 -0.3977834 -10.8242 133 2.0000 -0.3692384 -10.0475 134 2.0000 -0.3550452 -9.6613 135 2.0000 -0.3472241 -9.4484 136 2.0000 -0.3341122 -9.0917 137 1.6542 -0.3047925 -8.2938 138 1.3458 -0.3035809 -8.2609 (HOMO) 139 -0.2483758 -6.7587 (LUMO) 140 -0.2128075 -5.7908 141 -0.2070415 -5.6339 142 -0.1823290 -4.9614 143 -0.1779606 -4.8426 144 -0.1714192 -4.6646 145 -0.1567957 -4.2666 146 -0.0873662 -2.3774 147 -0.0392587 -1.0683 148 -0.0246850 -0.6717 149 -0.0113632 -0.3092 ... ... ... 277 2.2915155 62.3553 ------------------------------------------------------------- HL-Gap 0.0552051 Eh 1.5022 eV Fermi-level -0.2900334 Eh -7.8922 eV # Z covCN q C6AA α(0) 1 7 N 2.675 -0.246 26.400 7.631 2 6 C 3.898 0.012 20.314 6.407 3 6 C 3.855 -0.012 20.760 6.480 4 7 N 3.550 -0.064 22.471 7.040 5 6 C 3.827 -0.009 20.716 6.476 6 6 C 3.804 0.025 20.158 6.392 7 7 N 3.352 -0.274 27.061 7.726 8 42 Mo 5.293 0.052 394.248 40.838 9 7 N 2.675 -0.277 27.145 7.738 10 6 C 3.887 0.028 20.052 6.366 11 6 C 3.889 0.002 20.491 6.435 12 1 H 0.924 0.019 2.741 2.589 13 1 H 0.923 0.039 2.456 2.451 14 1 H 0.924 0.044 2.398 2.422 15 1 H 0.923 0.040 2.445 2.445 16 1 H 0.924 0.044 2.390 2.418 17 1 H 0.923 0.022 2.702 2.571 18 1 H 0.924 0.076 2.017 2.221 19 1 H 0.923 0.045 2.390 2.418 20 1 H 0.924 0.056 2.243 2.342 21 1 H 0.923 0.034 2.534 2.490 22 1 H 0.924 0.085 1.928 2.171 23 1 H 0.923 0.047 2.360 2.403 24 6 C 3.855 0.078 19.248 6.240 25 6 C 3.806 -0.079 22.002 6.677 26 6 C 3.801 -0.062 21.688 6.631 27 6 C 3.829 -0.067 21.766 6.638 28 6 C 3.713 0.030 20.199 6.422 29 17 Cl 0.913 -0.247 106.962 15.822 30 6 C 3.814 -0.076 21.934 6.666 31 6 C 3.804 -0.062 21.695 6.631 32 6 C 3.806 -0.062 21.691 6.630 33 6 C 3.804 -0.063 21.713 6.634 34 6 C 3.809 -0.073 21.882 6.659 35 6 C 3.839 0.085 19.143 6.224 36 6 C 3.809 -0.072 21.879 6.658 37 6 C 2.878 -0.004 28.121 8.693 38 6 C 3.823 -0.052 21.481 6.595 39 6 C 3.715 0.043 19.975 6.385 40 17 Cl 0.909 -0.245 106.896 15.817 41 6 C 3.815 -0.069 21.800 6.645 42 6 C 3.805 -0.062 21.684 6.629 43 6 C 3.806 -0.061 21.665 6.626 44 6 C 3.805 -0.059 21.626 6.620 45 6 C 3.811 -0.066 21.760 6.640 46 6 C 3.854 0.084 19.148 6.224 47 6 C 3.806 -0.083 22.079 6.689 48 6 C 3.801 -0.059 21.644 6.624 49 6 C 3.829 -0.056 21.562 6.607 50 6 C 3.714 0.031 20.173 6.417 51 17 Cl 0.915 -0.226 106.287 15.772 52 6 C 3.808 -0.069 21.815 6.649 53 6 C 3.804 -0.061 21.664 6.626 54 6 C 3.804 -0.062 21.692 6.631 55 6 C 3.802 -0.060 21.661 6.626 56 6 C 3.811 -0.082 22.055 6.685 57 1 H 0.924 0.040 2.445 2.445 58 1 H 0.925 0.056 2.249 2.345 59 1 H 0.924 0.057 2.237 2.339 60 1 H 0.924 0.041 2.431 2.438 61 1 H 0.924 0.058 2.221 2.331 62 1 H 0.924 0.063 2.160 2.298 63 1 H 0.925 0.074 2.043 2.235 64 1 H 0.925 0.072 2.061 2.245 65 1 H 0.924 0.056 2.250 2.346 66 1 H 0.924 0.048 2.348 2.396 67 1 H 0.925 0.048 2.351 2.398 68 1 H 0.924 0.030 2.585 2.514 69 1 H 0.924 0.039 2.459 2.452 70 1 H 0.924 0.028 2.611 2.527 71 1 H 0.925 0.045 2.383 2.414 72 1 H 0.924 0.038 2.473 2.459 73 1 H 0.924 0.036 2.510 2.477 74 1 H 0.924 0.038 2.482 2.464 75 1 H 0.924 0.012 2.859 2.644 76 1 H 0.923 0.008 2.919 2.672 77 1 H 1.545 0.301 0.701 1.307 78 1 H 0.859 0.059 2.221 2.335 79 1 H 0.924 0.015 2.810 2.621 80 1 H 0.924 0.020 2.738 2.588 81 1 H 0.925 0.052 2.294 2.368 82 1 H 0.925 0.043 2.406 2.426 83 1 H 0.924 0.030 2.580 2.512 84 1 H 0.924 0.030 2.584 2.514 85 1 H 0.924 0.028 2.610 2.527 86 1 H 0.923 0.066 2.136 2.285 87 1 H 0.924 0.045 2.379 2.412 88 1 H 0.924 0.040 2.449 2.448 89 1 H 0.924 0.044 2.397 2.421 90 1 H 0.924 0.044 2.393 2.419 91 1 H 0.924 0.029 2.604 2.523 92 1 H 0.924 0.036 2.496 2.471 93 1 H 0.923 0.077 2.011 2.218 94 1 H 0.924 0.009 2.904 2.665 95 1 H 0.924 0.044 2.402 2.423 96 1 H 0.924 0.032 2.554 2.499 97 1 H 0.924 0.045 2.379 2.412 98 1 H 0.924 0.036 2.501 2.473 99 1 H 0.925 0.067 2.116 2.275 100 1 H 0.925 0.066 2.130 2.282 101 1 H 0.925 0.025 2.655 2.548 102 1 H 0.925 0.038 2.481 2.463 103 1 H 0.925 0.049 2.334 2.389 104 1 H 0.924 0.034 2.532 2.489 105 1 H 0.924 0.038 2.482 2.464 106 1 H 0.924 0.036 2.502 2.474 107 1 H 0.924 0.030 2.587 2.515 108 1 H 0.924 0.033 2.542 2.493 109 1 H 0.925 0.026 2.637 2.540 110 1 H 0.924 0.077 2.010 2.217 111 7 N 3.313 -0.451 31.820 8.378 112 1 H 0.860 0.181 1.209 1.722 113 1 H 0.871 0.334 0.619 1.232 114 1 H 0.860 0.185 1.184 1.704 115 7 N 1.862 -0.499 34.363 8.689 116 7 N 1.898 -0.185 25.829 7.535 Mol. C6AA /au·bohr⁶ : 128145.519674 Mol. C8AA /au·bohr⁸ : 3380343.338005 Mol. α(0) /au : 544.922982 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 3.333 -- 8 Mo 1.156 2 C 0.998 24 C 0.982 2 6 C 3.985 -- 1 N 0.998 3 C 0.987 20 H 0.952 21 H 0.939 3 6 C 3.967 -- 2 C 0.987 4 N 0.966 23 H 0.965 22 H 0.944 4 7 N 3.491 -- 11 C 0.978 5 C 0.975 3 C 0.966 8 Mo 0.446 5 6 C 3.977 -- 6 C 0.990 4 N 0.975 19 H 0.964 18 H 0.951 6 6 C 3.990 -- 7 N 1.002 5 C 0.990 16 H 0.958 17 H 0.948 7 7 N 3.212 -- 6 C 1.002 35 C 0.973 77 H 0.749 8 Mo 0.292 8 42 Mo 4.644 -- 1 N 1.156 9 N 1.082 111 N 0.447 4 N 0.446 7 N 0.292 9 7 N 3.275 -- 8 Mo 1.082 10 C 1.009 46 C 0.980 10 6 C 3.989 -- 9 N 1.009 11 C 0.983 12 H 0.953 13 H 0.942 11 6 C 3.977 -- 10 C 0.983 4 N 0.978 15 H 0.964 14 H 0.951 12 1 H 0.999 -- 10 C 0.953 13 1 H 0.997 -- 10 C 0.942 14 1 H 0.998 -- 11 C 0.951 15 1 H 0.997 -- 11 C 0.964 16 1 H 0.997 -- 6 C 0.958 17 1 H 0.999 -- 6 C 0.948 18 1 H 0.993 -- 5 C 0.951 19 1 H 0.997 -- 5 C 0.964 20 1 H 0.996 -- 2 C 0.952 21 1 H 0.998 -- 2 C 0.939 22 1 H 0.992 -- 3 C 0.944 23 1 H 0.997 -- 3 C 0.965 24 6 C 3.974 -- 1 N 0.982 30 C 0.975 25 C 0.963 34 C 0.962 25 6 C 3.993 -- 26 C 1.007 58 H 0.966 57 H 0.965 24 C 0.963 26 6 C 3.994 -- 25 C 1.007 27 C 1.006 60 H 0.973 59 H 0.948 27 6 C 3.990 -- 28 C 1.019 26 C 1.006 61 H 0.972 62 H 0.965 28 6 C 3.919 -- 27 C 1.019 64 H 0.978 63 H 0.976 29 Cl 0.925 29 17 Cl 0.980 -- 28 C 0.925 30 6 C 3.992 -- 31 C 1.006 24 C 0.975 66 H 0.949 65 H 0.938 31 6 C 3.996 -- 32 C 1.009 30 C 1.006 68 H 0.976 67 H 0.971 32 6 C 3.997 -- 33 C 1.010 31 C 1.009 70 H 0.977 69 H 0.977 33 6 C 3.994 -- 32 C 1.010 34 C 1.008 72 H 0.975 71 H 0.975 34 6 C 3.992 -- 33 C 1.008 73 H 0.973 74 H 0.964 24 C 0.962 35 6 C 3.972 -- 41 C 0.980 45 C 0.977 7 N 0.973 36 C 0.971 36 6 C 3.991 -- 37 C 0.992 35 C 0.971 75 H 0.968 76 H 0.961 37 6 C 3.935 -- 116 N 1.608 36 C 0.992 38 C 0.962 115 N 0.312 38 6 C 3.980 -- 39 C 1.005 80 H 0.975 79 H 0.969 37 C 0.962 39 6 C 3.928 -- 38 C 1.005 82 H 0.982 81 H 0.980 40 Cl 0.919 40 17 Cl 0.974 -- 39 C 0.919 41 6 C 3.996 -- 42 C 1.006 35 C 0.980 84 H 0.974 83 H 0.955 42 6 C 3.993 -- 43 C 1.009 41 C 1.006 85 H 0.976 86 H 0.927 43 6 C 3.996 -- 44 C 1.010 42 C 1.009 88 H 0.975 87 H 0.975 44 6 C 3.996 -- 43 C 1.010 45 C 1.007 90 H 0.976 89 H 0.966 45 6 C 3.995 -- 44 C 1.007 35 C 0.977 92 H 0.974 91 H 0.968 46 6 C 3.976 -- 9 N 0.980 52 C 0.975 56 C 0.971 47 C 0.961 47 6 C 3.984 -- 48 C 1.006 94 H 0.971 46 C 0.961 93 H 0.934 48 6 C 3.995 -- 47 C 1.006 49 C 1.004 96 H 0.974 95 H 0.971 49 6 C 3.992 -- 50 C 1.017 48 C 1.004 97 H 0.975 98 H 0.965 50 6 C 3.932 -- 49 C 1.017 100 H 0.979 99 H 0.978 51 Cl 0.939 51 17 Cl 0.984 -- 50 C 0.939 52 6 C 3.993 -- 53 C 1.008 46 C 0.975 101 H 0.968 102 H 0.968 53 6 C 3.996 -- 52 C 1.008 54 C 1.004 104 H 0.979 103 H 0.968 54 6 C 3.997 -- 55 C 1.006 53 C 1.004 105 H 0.981 106 H 0.979 55 6 C 3.997 -- 56 C 1.008 54 C 1.006 107 H 0.977 108 H 0.975 56 6 C 3.990 -- 55 C 1.008 46 C 0.971 109 H 0.964 110 H 0.927 57 1 H 0.998 -- 25 C 0.965 58 1 H 0.996 -- 25 C 0.966 59 1 H 0.996 -- 26 C 0.948 60 1 H 0.998 -- 26 C 0.973 61 1 H 0.996 -- 27 C 0.972 62 1 H 0.996 -- 27 C 0.965 63 1 H 0.994 -- 28 C 0.976 64 1 H 0.994 -- 28 C 0.978 65 1 H 0.997 -- 30 C 0.938 66 1 H 0.998 -- 30 C 0.949 67 1 H 0.997 -- 31 C 0.971 68 1 H 0.999 -- 31 C 0.976 69 1 H 0.998 -- 32 C 0.977 70 1 H 0.999 -- 32 C 0.977 71 1 H 0.997 -- 33 C 0.975 72 1 H 0.997 -- 33 C 0.975 73 1 H 0.999 -- 34 C 0.973 74 1 H 0.998 -- 34 C 0.964 75 1 H 0.999 -- 36 C 0.968 76 1 H 0.999 -- 36 C 0.961 77 1 H 0.908 -- 7 N 0.749 78 1 H 0.996 -- 115 N 0.955 79 1 H 0.999 -- 38 C 0.969 80 1 H 0.999 -- 38 C 0.975 81 1 H 0.997 -- 39 C 0.980 82 1 H 0.998 -- 39 C 0.982 83 1 H 0.999 -- 41 C 0.955 84 1 H 0.998 -- 41 C 0.974 85 1 H 0.999 -- 42 C 0.976 86 1 H 0.995 -- 42 C 0.927 87 1 H 0.997 -- 43 C 0.975 88 1 H 0.997 -- 43 C 0.975 89 1 H 0.998 -- 44 C 0.966 90 1 H 0.998 -- 44 C 0.976 91 1 H 0.999 -- 45 C 0.968 92 1 H 0.998 -- 45 C 0.974 93 1 H 0.993 -- 47 C 0.934 94 1 H 1.000 -- 47 C 0.971 95 1 H 0.997 -- 48 C 0.971 96 1 H 0.999 -- 48 C 0.974 97 1 H 0.998 -- 49 C 0.975 98 1 H 0.999 -- 49 C 0.965 99 1 H 0.995 -- 50 C 0.978 100 1 H 0.995 -- 50 C 0.979 101 1 H 0.999 -- 52 C 0.968 102 1 H 0.997 -- 52 C 0.968 103 1 H 0.997 -- 53 C 0.968 104 1 H 0.998 -- 53 C 0.979 105 1 H 0.998 -- 54 C 0.981 106 1 H 0.999 -- 54 C 0.979 107 1 H 0.998 -- 55 C 0.977 108 1 H 0.998 -- 55 C 0.975 109 1 H 0.999 -- 56 C 0.964 110 1 H 0.994 -- 56 C 0.927 111 7 N 3.247 -- 112 H 0.941 114 H 0.931 113 H 0.774 8 Mo 0.447 112 1 H 0.965 -- 111 N 0.941 113 1 H 0.888 -- 111 N 0.774 114 1 H 0.964 -- 111 N 0.931 115 7 N 2.837 -- 116 N 1.311 78 H 0.955 37 C 0.312 116 7 N 3.217 -- 37 C 1.608 115 N 1.311 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 3.339 2.845 -5.584 full: 1.860 1.481 -4.612 13.189 molecular quadrupole (traceless): xx xy yy xz yz zz q only: 3.303 -64.208 51.614 126.202 125.091 -54.916 q+dip: 14.888 -29.939 49.778 88.963 98.068 -64.665 full: 14.088 -30.084 50.828 88.769 97.722 -64.916 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 802.2999279 center of mass at/Å : -3.9077053 -4.3976885 4.6929203 moments of inertia/u·Å² : 0.8552801E+04 0.1038650E+05 0.1517590E+05 rotational constants/cm⁻¹ : 0.1971007E-02 0.1623033E-02 0.1110816E-02 * 107 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4586401 2 6 C 3 6 C 1.5231693 3 6 C 4 7 N 1.4599604 4 7 N 5 6 C 1.4623968 5 6 C 6 6 C 1.5275532 6 6 C 7 7 N 1.4606312 1 7 N 8 42 Mo 1.9882535 8 42 Mo 9 7 N 1.9956473 (max) 9 7 N 10 6 C 1.4516293 4 7 N 11 6 C 1.4548524 10 6 C 11 6 C 1.5239815 10 6 C 12 1 H 1.0977754 10 6 C 13 1 H 1.1018272 11 6 C 14 1 H 1.0954316 11 6 C 15 1 H 1.1002950 6 6 C 16 1 H 1.0927794 6 6 C 17 1 H 1.1024976 5 6 C 18 1 H 1.0924516 5 6 C 19 1 H 1.0992532 2 6 C 20 1 H 1.0918776 2 6 C 21 1 H 1.1027138 3 6 C 22 1 H 1.0911516 3 6 C 23 1 H 1.0985483 1 7 N 24 6 C 1.4676039 25 6 C 26 6 C 1.5268745 26 6 C 27 6 C 1.5294046 27 6 C 28 6 C 1.5177021 28 6 C 29 17 Cl 1.7934300 24 6 C 30 6 C 1.5343192 30 6 C 31 6 C 1.5275284 31 6 C 32 6 C 1.5239128 32 6 C 33 6 C 1.5233021 33 6 C 34 6 C 1.5268332 7 7 N 35 6 C 1.4745639 38 6 C 39 6 C 1.5204225 39 6 C 40 17 Cl 1.7954192 35 6 C 41 6 C 1.5380716 41 6 C 42 6 C 1.5240086 42 6 C 43 6 C 1.5252494 43 6 C 44 6 C 1.5243663 44 6 C 45 6 C 1.5277554 9 7 N 46 6 C 1.4739112 47 6 C 48 6 C 1.5265000 48 6 C 49 6 C 1.5285255 49 6 C 50 6 C 1.5190102 50 6 C 51 17 Cl 1.7875614 52 6 C 53 6 C 1.5242563 53 6 C 54 6 C 1.5328156 54 6 C 55 6 C 1.5293964 55 6 C 56 6 C 1.5271708 25 6 C 57 1 H 1.0912831 25 6 C 58 1 H 1.0872298 26 6 C 59 1 H 1.0924920 26 6 C 60 1 H 1.0905871 27 6 C 61 1 H 1.0919260 27 6 C 62 1 H 1.0923540 28 6 C 63 1 H 1.0888008 28 6 C 64 1 H 1.0894986 30 6 C 65 1 H 1.0904219 30 6 C 66 1 H 1.0907708 31 6 C 67 1 H 1.0900568 31 6 C 68 1 H 1.0926507 32 6 C 69 1 H 1.0913377 32 6 C 70 1 H 1.0927648 33 6 C 71 1 H 1.0901720 33 6 C 72 1 H 1.0921627 34 6 C 73 1 H 1.0905431 34 6 C 74 1 H 1.0912720 36 6 C 75 1 H 1.0957232 36 6 C 76 1 H 1.0987651 7 7 N 77 1 H 1.0514023 38 6 C 79 1 H 1.0969712 38 6 C 80 1 H 1.0929761 39 6 C 81 1 H 1.0898657 39 6 C 82 1 H 1.0910910 41 6 C 83 1 H 1.0902326 41 6 C 84 1 H 1.0933370 42 6 C 85 1 H 1.0927280 42 6 C 86 1 H 1.0989887 43 6 C 87 1 H 1.0910969 43 6 C 88 1 H 1.0924722 44 6 C 89 1 H 1.0918485 44 6 C 90 1 H 1.0909536 45 6 C 91 1 H 1.0910636 45 6 C 92 1 H 1.0918438 47 6 C 93 1 H 1.0980326 47 6 C 94 1 H 1.0953374 48 6 C 95 1 H 1.0910127 48 6 C 96 1 H 1.0911518 49 6 C 97 1 H 1.0924322 49 6 C 98 1 H 1.0934471 50 6 C 99 1 H 1.0898390 50 6 C 100 1 H 1.0897979 52 6 C 101 1 H 1.0878283 52 6 C 102 1 H 1.0889106 53 6 C 103 1 H 1.0888772 53 6 C 104 1 H 1.0912567 54 6 C 105 1 H 1.0912376 54 6 C 106 1 H 1.0909403 55 6 C 107 1 H 1.0926780 55 6 C 108 1 H 1.0905922 56 6 C 109 1 H 1.0898943 56 6 C 110 1 H 1.0922235 111 7 N 112 1 H 1.0106282 (min) 111 7 N 113 1 H 1.0484766 111 7 N 114 1 H 1.0110728 37 6 C 116 7 N 1.2902463 * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 64 1.0927871 1.1027138 1.0872298 6 C 6 C 24 1.5263387 1.5380716 1.5177021 1 H 7 N 4 1.0303950 1.0514023 1.0106282 6 C 7 N 10 1.4454436 1.4745639 1.2902463 6 C 17 Cl 3 1.7921369 1.7954192 1.7875614 7 N 42 Mo 2 1.9919504 1.9956473 1.9882535 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 10.90 15.95 21.49 22.61 26.59 31.76 eigval : 38.31 40.44 44.94 51.77 53.32 60.84 eigval : 64.54 70.91 74.65 76.59 79.10 86.93 eigval : 90.56 95.97 107.68 120.06 123.69 124.30 eigval : 135.37 146.98 152.28 154.15 162.77 168.05 eigval : 174.25 178.00 185.27 194.47 196.77 209.67 eigval : 211.22 219.56 225.71 231.77 242.16 244.99 eigval : 250.58 255.26 259.54 265.81 277.11 282.92 eigval : 292.12 298.98 310.46 314.63 320.55 336.16 eigval : 340.27 342.21 346.08 350.60 360.01 370.12 eigval : 380.39 384.16 390.56 395.98 399.66 402.65 eigval : 418.84 422.80 426.04 434.48 444.45 457.08 eigval : 464.35 472.14 480.84 492.18 495.74 503.35 eigval : 506.97 522.47 530.21 541.22 553.17 554.93 eigval : 574.69 589.97 600.55 625.43 629.99 646.88 eigval : 656.14 663.30 674.81 709.13 722.25 764.09 eigval : 767.38 776.98 781.44 784.43 785.98 804.48 eigval : 808.27 815.04 817.65 840.19 848.71 850.50 eigval : 856.82 860.28 871.45 877.45 888.18 890.65 eigval : 893.34 900.48 907.13 912.40 913.30 921.12 eigval : 944.21 948.05 953.49 955.89 959.92 967.16 eigval : 970.34 972.98 979.48 979.88 982.02 984.96 eigval : 988.74 994.47 995.26 1009.79 1012.32 1022.31 eigval : 1037.26 1039.44 1043.31 1049.75 1052.55 1058.87 eigval : 1063.41 1073.51 1077.94 1080.48 1081.61 1085.51 eigval : 1089.62 1090.37 1093.35 1096.68 1099.27 1100.09 eigval : 1104.67 1109.60 1111.60 1113.29 1118.15 1119.30 eigval : 1122.83 1125.73 1137.23 1140.35 1142.77 1148.00 eigval : 1153.49 1155.64 1156.76 1158.67 1166.49 1168.32 eigval : 1170.56 1174.71 1177.31 1178.35 1184.10 1201.99 eigval : 1209.05 1211.93 1218.78 1225.85 1227.85 1232.41 eigval : 1238.03 1239.72 1240.62 1242.14 1245.25 1246.30 eigval : 1247.89 1249.54 1251.40 1251.64 1253.08 1257.65 eigval : 1259.64 1263.30 1265.86 1269.95 1271.13 1272.46 eigval : 1275.20 1281.87 1283.51 1286.89 1290.78 1299.34 eigval : 1305.36 1310.15 1313.86 1318.01 1319.24 1325.35 eigval : 1331.65 1332.94 1334.22 1335.19 1338.78 1339.32 eigval : 1340.74 1341.57 1344.63 1346.12 1347.44 1347.76 eigval : 1348.53 1352.20 1352.83 1355.65 1357.16 1358.38 eigval : 1363.07 1364.55 1369.90 1375.06 1423.64 1431.27 eigval : 1443.02 1444.97 1454.60 1457.52 1463.04 1463.28 eigval : 1464.73 1469.77 1471.93 1472.21 1475.38 1477.90 eigval : 1478.59 1480.60 1481.04 1482.78 1483.04 1485.24 eigval : 1487.05 1488.41 1492.19 1494.56 1496.80 1499.43 eigval : 1502.55 1504.75 1508.15 1509.85 1515.12 1530.24 eigval : 1531.27 1546.88 1627.78 2730.16 2806.42 2809.64 eigval : 2825.83 2828.57 2866.28 2870.56 2884.02 2884.73 eigval : 2888.06 2890.91 2898.64 2915.67 2926.04 2928.60 eigval : 2930.90 2953.04 2957.78 2958.91 2959.04 2959.18 eigval : 2960.36 2961.61 2962.52 2964.01 2966.27 2967.33 eigval : 2967.54 2969.60 2970.16 2970.66 2971.17 2973.60 eigval : 2973.65 2976.17 2977.69 2978.02 2978.69 2980.19 eigval : 2980.44 2981.39 2982.42 2982.79 2985.30 2985.62 eigval : 2985.78 2985.91 2987.71 2987.84 2988.77 2989.47 eigval : 2989.75 2990.85 2992.16 2993.43 2993.99 2995.24 eigval : 2996.86 2997.34 2998.71 3000.92 3002.10 3002.23 eigval : 3022.62 3028.84 3029.24 3125.39 3454.40 3464.97 reduced masses (amu) 1: 23.32 2: 22.18 3: 21.13 4: 21.68 5: 23.62 6: 17.10 7: 25.25 8: 24.05 9: 27.28 10: 15.75 11: 22.68 12: 22.54 13: 17.72 14: 19.89 15: 21.36 16: 13.22 17: 16.95 18: 18.52 19: 13.35 20: 12.35 21: 17.14 22: 17.28 23: 16.19 24: 16.06 25: 13.79 26: 20.58 27: 20.61 28: 14.69 29: 16.56 30: 12.66 31: 11.03 32: 17.46 33: 10.43 34: 13.20 35: 19.95 36: 12.99 37: 13.78 38: 9.85 39: 14.62 40: 17.21 41: 13.40 42: 20.94 43: 15.20 44: 15.73 45: 14.91 46: 20.44 47: 20.53 48: 11.65 49: 14.01 50: 16.16 51: 14.70 52: 11.63 53: 12.67 54: 12.26 55: 15.28 56: 19.31 57: 9.90 58: 10.07 59: 17.25 60: 13.36 61: 14.28 62: 10.56 63: 10.61 64: 9.72 65: 10.25 66: 10.92 67: 10.74 68: 10.70 69: 8.40 70: 9.76 71: 9.40 72: 9.64 73: 9.08 74: 8.32 75: 9.81 76: 10.48 77: 9.61 78: 9.68 79: 8.63 80: 8.79 81: 11.42 82: 9.47 83: 9.44 84: 8.53 85: 8.51 86: 8.52 87: 9.71 88: 3.65 89: 8.21 90: 10.36 91: 10.32 92: 6.79 93: 7.68 94: 8.81 95: 8.34 96: 3.31 97: 10.09 98: 15.64 99: 15.50 100: 14.82 101: 4.36 102: 8.76 103: 8.70 104: 3.72 105: 8.49 106: 2.85 107: 3.58 108: 3.63 109: 8.03 110: 4.77 111: 4.60 112: 5.34 113: 4.89 114: 6.34 115: 9.24 116: 7.08 117: 5.34 118: 5.75 119: 5.78 120: 4.85 121: 6.06 122: 5.48 123: 8.21 124: 7.94 125: 7.23 126: 7.53 127: 7.77 128: 5.31 129: 5.16 130: 7.08 131: 7.16 132: 7.37 133: 7.37 134: 7.84 135: 6.75 136: 6.79 137: 7.35 138: 7.16 139: 7.18 140: 7.45 141: 6.02 142: 7.54 143: 7.17 144: 8.30 145: 7.32 146: 10.43 147: 7.82 148: 7.49 149: 7.35 150: 6.04 151: 7.36 152: 7.40 153: 5.60 154: 5.90 155: 4.98 156: 7.74 157: 7.63 158: 7.67 159: 7.47 160: 6.57 161: 6.62 162: 6.02 163: 4.66 164: 7.05 165: 7.64 166: 7.79 167: 6.09 168: 6.78 169: 7.63 170: 6.47 171: 7.02 172: 5.84 173: 5.11 174: 7.50 175: 6.56 176: 6.19 177: 5.97 178: 6.41 179: 7.50 180: 5.79 181: 6.10 182: 7.43 183: 4.67 184: 4.14 185: 7.23 186: 3.48 187: 5.55 188: 4.56 189: 5.12 190: 4.21 191: 3.96 192: 5.33 193: 3.70 194: 4.06 195: 4.16 196: 5.02 197: 4.28 198: 4.28 199: 3.98 200: 3.95 201: 4.24 202: 2.95 203: 4.27 204: 4.07 205: 3.72 206: 3.85 207: 2.24 208: 4.93 209: 3.46 210: 3.46 211: 4.01 212: 6.65 213: 4.18 214: 3.08 215: 3.64 216: 3.83 217: 5.32 218: 4.80 219: 4.30 220: 4.39 221: 4.07 222: 4.73 223: 5.11 224: 4.43 225: 4.49 226: 4.44 227: 4.33 228: 4.32 229: 4.34 230: 4.44 231: 4.20 232: 4.31 233: 4.68 234: 4.38 235: 5.12 236: 4.76 237: 4.61 238: 5.06 239: 4.15 240: 4.76 241: 4.80 242: 3.97 243: 4.69 244: 4.39 245: 2.00 246: 1.97 247: 1.97 248: 1.95 249: 1.93 250: 1.93 251: 1.92 252: 1.92 253: 1.88 254: 1.93 255: 1.96 256: 1.91 257: 1.91 258: 1.87 259: 1.89 260: 1.94 261: 1.90 262: 1.95 263: 1.91 264: 1.90 265: 1.94 266: 1.93 267: 1.91 268: 1.91 269: 1.88 270: 2.01 271: 1.97 272: 1.89 273: 1.91 274: 1.90 275: 1.84 276: 1.80 277: 1.82 278: 1.74 279: 12.29 280: 1.86 281: 1.86 282: 1.76 283: 1.74 284: 1.83 285: 1.86 286: 1.75 287: 1.74 288: 1.74 289: 1.56 290: 1.73 291: 1.77 292: 1.78 293: 1.56 294: 1.68 295: 1.69 296: 1.75 297: 1.65 298: 1.83 299: 1.84 300: 1.86 301: 1.88 302: 1.70 303: 1.72 304: 1.87 305: 1.89 306: 1.87 307: 1.88 308: 1.85 309: 1.87 310: 1.76 311: 1.77 312: 1.75 313: 1.82 314: 1.60 315: 1.81 316: 1.85 317: 1.80 318: 1.79 319: 1.93 320: 1.64 321: 1.80 322: 1.94 323: 1.69 324: 1.67 325: 1.60 326: 1.52 327: 1.69 328: 1.69 329: 1.65 330: 1.67 331: 1.57 332: 1.56 333: 1.67 334: 1.57 335: 1.61 336: 1.61 337: 1.63 338: 1.55 339: 1.60 340: 1.86 341: 1.77 342: 1.76 343: 1.68 344: 1.57 345: 1.62 346: 1.82 347: 1.74 348: 1.83 IR intensities (km·mol⁻¹) 1: 0.15 2: 0.03 3: 0.59 4: 0.38 5: 0.13 6: 0.01 7: 0.26 8: 0.16 9: 2.04 10: 1.04 11: 1.21 12: 0.64 13: 0.80 14: 2.81 15: 1.12 16: 0.42 17: 2.04 18: 3.36 19: 1.96 20: 0.63 21: 0.84 22: 0.70 23: 0.81 24: 1.71 25: 6.11 26: 0.63 27: 1.99 28: 9.09 29: 2.90 30: 2.07 31: 5.01 32: 21.35 33: 2.28 34: 7.24 35: 9.33 36: 1.89 37: 0.64 38: 0.66 39: 1.06 40: 5.71 41: 2.40 42: 11.05 43: 0.67 44: 1.10 45: 1.84 46: 30.52 47: 6.56 48: 1.66 49: 3.05 50: 11.87 51: 5.28 52: 10.14 53: 4.22 54: 7.13 55: 32.81 56: 22.91 57: 18.42 58: 34.90 59: 7.07 60: 15.28 61: 65.68 62: 4.07 63: 6.84 64: 10.91 65: 5.65 66: 21.31 67: 0.97 68: 7.61 69: 4.13 70: 3.98 71: 23.46 72: 3.92 73: 17.67 74: 32.09 75: 1.38 76: 4.05 77: 1.86 78: 2.54 79: 4.55 80: 0.46 81: 12.61 82: 1.28 83: 16.98 84: 6.32 85: 8.35 86: 10.46 87: 5.44 88:137.27 89: 9.03 90: 22.36 91: 18.16 92: 3.59 93: 2.08 94: 10.01 95: 21.66 96: 44.49 97: 26.51 98: 2.34 99: 2.19 100: 25.36 101: 75.65 102: 3.02 103: 15.36 104: 3.04 105: 8.29 106: 9.93 107: 24.63 108: 15.18 109: 12.48 110: 4.45 111: 4.18 112: 2.22 113: 4.01 114: 26.58 115: 4.01 116: 45.73 117: 1.66 118: 14.28 119: 30.88 120: 0.79 121: 7.89 122: 50.33 123: 1.03 124: 14.02 125: 1.30 126: 29.22 127: 29.02 128: 6.30 129: 4.62 130: 6.03 131: 3.25 132: 2.73 133: 24.95 134: 7.21 135: 7.13 136: 4.46 137: 24.43 138: 3.11 139: 11.38 140: 32.03 141: 5.63 142: 22.15 143: 17.27 144: 3.18 145: 5.73 146: 28.75 147: 8.01 148: 11.96 149: 16.38 150: 1.07 151: 28.10 152: 12.76 153: 18.10 154: 0.62 155: 4.53 156: 3.37 157: 8.37 158: 8.03 159: 2.81 160: 8.27 161: 7.92 162: 10.60 163: 9.59 164: 13.55 165: 18.97 166: 8.29 167: 2.94 168: 9.98 169: 26.54 170: 8.37 171: 10.20 172: 3.69 173: 4.62 174: 9.81 175: 2.90 176: 9.09 177: 17.44 178: 18.46 179: 2.13 180: 15.07 181: 43.61 182: 27.26 183: 15.98 184: 18.65 185: 28.57 186: 17.83 187: 4.62 188: 8.52 189: 1.85 190: 7.37 191: 33.50 192: 13.45 193: 8.81 194: 33.09 195: 35.69 196: 14.08 197: 26.42 198: 0.78 199: 14.63 200: 35.60 201: 22.87 202: 2.42 203: 39.08 204: 4.95 205: 19.72 206: 14.81 207: 14.55 208: 20.54 209:132.16 210: 4.24 211:266.85 212:186.53 213: 3.89 214: 41.30 215: 44.20 216: 19.39 217: 34.85 218: 9.08 219: 14.69 220: 0.94 221: 6.64 222: 9.12 223: 19.58 224: 6.32 225: 4.06 226: 11.90 227: 10.04 228: 24.26 229: 4.36 230: 4.90 231: 14.16 232: 2.59 233: 21.74 234: 1.54 235: 2.89 236: 0.74 237: 1.71 238: 1.66 239: 4.10 240: 18.82 241: 2.37 242: 5.55 243: 4.08 244: 28.84 245: 1.71 246: 3.02 247: 1.17 248: 3.61 249: 3.24 250: 1.35 251: 0.64 252: 2.92 253: 13.82 254: 18.42 255: 1.80 256: 1.22 257: 6.52 258: 2.30 259: 1.90 260: 3.20 261: 0.38 262: 1.42 263: 1.96 264: 2.13 265: 0.77 266: 3.27 267: 2.92 268: 14.21 269: 0.57 270: 6.89 271: 0.87 272: 1.11 273: 1.71 274: 3.29 275: 0.76 276: 56.95 277: 19.30 278:124.73 279:145.70 280:280.59 281:****** 282:230.38 283:100.83 284: 38.14 285: 96.65 286: 72.21 287: 57.04 288: 44.93 289:137.30 290:136.57 291:173.92 292: 47.87 293: 95.24 294: 37.95 295:116.25 296: 26.24 297: 24.66 298: 67.47 299: 16.08 300: 44.57 301: 46.39 302: 19.34 303: 58.72 304: 62.32 305: 45.54 306: 5.64 307: 13.15 308: 53.44 309: 23.01 310: 35.35 311: 32.01 312: 36.94 313: 72.81 314: 5.60 315: 60.92 316: 37.76 317: 28.71 318: 91.17 319: 77.97 320: 11.93 321: 70.15 322: 68.40 323: 27.06 324: 10.61 325:127.08 326: 60.10 327: 6.74 328: 39.39 329:116.51 330: 3.67 331:126.58 332: 81.75 333:103.60 334:205.07 335: 29.87 336: 37.58 337: 15.16 338: 24.26 339: 65.81 340:119.08 341: 88.47 342: 77.49 343: 61.96 344:158.96 345: 37.96 346:225.51 347: 6.73 348: 5.80 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: 0.00 286: 0.00 287: 0.00 288: 0.00 289: 0.00 290: 0.00 291: 0.00 292: 0.00 293: 0.00 294: 0.00 295: 0.00 296: 0.00 297: 0.00 298: 0.00 299: 0.00 300: 0.00 301: 0.00 302: 0.00 303: 0.00 304: 0.00 305: 0.00 306: 0.00 307: 0.00 308: 0.00 309: 0.00 310: 0.00 311: 0.00 312: 0.00 313: 0.00 314: 0.00 315: 0.00 316: 0.00 317: 0.00 318: 0.00 319: 0.00 320: 0.00 321: 0.00 322: 0.00 323: 0.00 324: 0.00 325: 0.00 326: 0.00 327: 0.00 328: 0.00 329: 0.00 330: 0.00 331: 0.00 332: 0.00 333: 0.00 334: 0.00 335: 0.00 336: 0.00 337: 0.00 338: 0.00 339: 0.00 340: 0.00 341: 0.00 342: 0.00 343: 0.00 344: 0.00 345: 0.00 346: 0.00 347: 0.00 348: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo ................................................... : SETUP : :.................................................: : # frequencies 342 : : # 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 10.90 -2.33751 ( 0.23%) -1.50780 ( 99.77%) -1.50967 2 15.95 -2.11210 ( 1.02%) -1.39507 ( 98.98%) -1.40241 3 21.49 -1.93554 ( 3.30%) -1.30673 ( 96.70%) -1.32747 4 22.61 -1.90538 ( 4.01%) -1.29164 ( 95.99%) -1.31627 5 26.59 -1.80942 ( 7.41%) -1.24361 ( 92.59%) -1.28551 6 31.76 -1.70425 ( 14.01%) -1.19094 ( 85.99%) -1.26284 7 38.31 -1.59344 ( 25.64%) -1.13541 ( 74.36%) -1.25284 8 40.44 -1.56155 ( 29.97%) -1.11941 ( 70.03%) -1.25190 9 44.94 -1.49923 ( 39.49%) -1.08814 ( 60.51%) -1.25049 10 51.77 -1.41579 ( 53.47%) -1.04623 ( 46.53%) -1.24385 11 53.32 -1.39838 ( 56.40%) -1.03749 ( 43.60%) -1.24102 12 60.84 -1.32072 ( 68.67%) -0.99841 ( 31.33%) -1.21976 13 64.54 -1.28603 ( 73.52%) -0.98093 ( 26.48%) -1.20523 14 70.91 -1.23072 ( 80.18%) -0.95303 ( 19.82%) -1.17568 15 74.65 -1.20063 ( 83.24%) -0.93783 ( 16.76%) -1.15659 16 76.59 -1.18554 ( 84.63%) -0.93020 ( 15.37%) -1.14630 17 79.10 -1.16672 ( 86.23%) -0.92068 ( 13.77%) -1.13284 18 86.93 -1.11153 ( 90.13%) -0.89271 ( 9.87%) -1.08994 19 90.56 -1.08766 ( 91.50%) -0.88059 ( 8.50%) -1.07005 20 95.97 -1.05380 ( 93.14%) -0.86338 ( 6.86%) -1.04074 21 107.68 -0.98698 ( 95.56%) -0.82929 ( 4.44%) -0.97997 22 120.06 -0.92407 ( 97.08%) -0.79704 ( 2.92%) -0.92036 23 123.69 -0.90694 ( 97.40%) -0.78823 ( 2.60%) -0.90385 24 124.30 -0.90409 ( 97.45%) -0.78676 ( 2.55%) -0.90110 25 135.37 -0.85520 ( 98.17%) -0.76150 ( 1.83%) -0.85348 26 146.98 -0.80826 ( 98.68%) -0.73711 ( 1.32%) -0.80732 27 152.28 -0.78819 ( 98.85%) -0.72663 ( 1.15%) -0.78748 28 154.15 -0.78126 ( 98.91%) -0.72301 ( 1.09%) -0.78063 29 162.77 -0.75055 ( 99.12%) -0.70689 ( 0.88%) -0.75017 30 168.05 -0.73261 ( 99.22%) -0.69743 ( 0.78%) -0.73234 31 174.25 -0.71231 ( 99.33%) -0.68669 ( 0.67%) -0.71214 32 178.00 -0.70042 ( 99.38%) -0.68038 ( 0.62%) -0.70030 33 185.27 -0.67818 ( 99.47%) -0.66853 ( 0.53%) -0.67813 34 194.47 -0.65140 ( 99.56%) -0.65418 ( 0.44%) -0.65142 35 196.77 -0.64491 ( 99.58%) -0.65069 ( 0.42%) -0.64494 36 209.67 -0.61018 ( 99.68%) -0.63188 ( 0.32%) -0.61025 37 211.22 -0.60616 ( 99.69%) -0.62970 ( 0.31%) -0.60624 38 219.56 -0.58518 ( 99.73%) -0.61823 ( 0.27%) -0.58527 39 225.71 -0.57031 ( 99.76%) -0.61005 ( 0.24%) -0.57041 40 231.77 -0.55610 ( 99.78%) -0.60219 ( 0.22%) -0.55620 41 242.16 -0.53277 ( 99.82%) -0.58920 ( 0.18%) -0.53288 42 244.99 -0.52665 ( 99.83%) -0.58577 ( 0.17%) -0.52675 43 250.58 -0.51475 ( 99.84%) -0.57907 ( 0.16%) -0.51485 44 255.26 -0.50506 ( 99.85%) -0.57360 ( 0.15%) -0.50516 45 259.54 -0.49638 ( 99.86%) -0.56867 ( 0.14%) -0.49648 46 265.81 -0.48398 ( 99.87%) -0.56160 ( 0.13%) -0.48408 47 277.11 -0.46255 ( 99.89%) -0.54926 ( 0.11%) -0.46265 48 282.92 -0.45198 ( 99.90%) -0.54312 ( 0.10%) -0.45207 49 292.12 -0.43579 ( 99.91%) -0.53364 ( 0.09%) -0.43587 50 298.98 -0.42414 ( 99.92%) -0.52676 ( 0.08%) -0.42422 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.532E+24 30835.798 187.065 194.032 ROT 0.887E+08 888.752 2.981 39.349 INT 0.472E+32 31724.550 190.046 233.381 TR 0.220E+29 1481.254 4.968 45.904 TOT 33205.8041 195.0138 279.2851 1168.5287 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.529168E-01 0.107031E+01 0.132697E+00 0.937611E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -147.702761011822 Eh :: ::.................................................:: :: total energy -148.640372398991 Eh :: :: zero point energy 1.017391918699 Eh :: :: G(RRHO) w/o ZPVE -0.079780531529 Eh :: :: G(RRHO) contrib. 0.937611387170 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -148.640372398991 Eh | | TOTAL ENTHALPY -147.570063663180 Eh | | TOTAL FREE ENERGY -147.702761011822 Eh | | GRADIENT NORM 0.000298026358 Eh/α | | HOMO-LUMO GAP 1.502207166928 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:33:57.635 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 1 min, 4.308 sec * cpu-time: 0 d, 0 h, 12 min, 34.732 sec * ratio c/w: 11.736 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.411 sec * cpu-time: 0 d, 0 h, 0 min, 4.924 sec * ratio c/w: 11.980 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 25.627 sec * cpu-time: 0 d, 0 h, 5 min, 1.114 sec * ratio c/w: 11.750 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 37.925 sec * cpu-time: 0 d, 0 h, 7 min, 26.049 sec * ratio c/w: 11.761 speedup