----------------------------------------------------------- | ===================== | | 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 12:35:38.385 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node320 coordinate file : orca.xyz omp threads : 12 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 266 : : # atomic orbitals 265 : : # shells 155 : : # 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 -148.9159894 -0.148916E+03 0.563E+00 1.08 0.0 T 2 -146.8311650 0.208482E+01 0.580E+00 0.16 1.0 T 3 -149.7396989 -0.290853E+01 0.312E+00 1.14 1.0 T 4 -150.1647270 -0.425028E+00 0.178E+00 0.47 1.0 T 5 -149.4879093 0.676818E+00 0.274E+00 0.05 1.0 T 6 -150.2186508 -0.730742E+00 0.158E+00 0.20 1.0 T 7 -150.2182138 0.436992E-03 0.700E-01 0.55 1.0 T 8 -150.2389463 -0.207324E-01 0.553E-01 0.31 1.0 T 9 -150.2447128 -0.576656E-02 0.502E-01 0.17 1.0 T 10 -150.2469248 -0.221195E-02 0.313E-01 0.14 1.0 T 11 -150.2514371 -0.451229E-02 0.242E-01 0.09 1.0 T 12 -150.2495759 0.186120E-02 0.263E-01 0.15 1.0 T 13 -150.2529925 -0.341668E-02 0.126E-01 0.10 1.0 T 14 -150.2533302 -0.337701E-03 0.798E-02 0.09 1.0 T 15 -150.2522260 0.110424E-02 0.107E-01 0.07 1.0 T 16 -150.2532440 -0.101795E-02 0.603E-02 0.11 1.0 T 17 -150.2534775 -0.233574E-03 0.400E-02 0.09 1.0 T 18 -150.2535738 -0.962261E-04 0.132E-02 0.10 1.0 T 19 -150.2535847 -0.109853E-04 0.824E-03 0.09 1.2 T 20 -150.2535863 -0.151334E-05 0.885E-03 0.10 1.1 T 21 -150.2535918 -0.557540E-05 0.266E-03 0.09 3.7 T 22 -150.2535915 0.370465E-06 0.335E-03 0.09 3.0 T 23 -150.2535919 -0.465964E-06 0.202E-03 0.09 4.9 T 24 -150.2535922 -0.225365E-06 0.654E-04 0.09 15.2 T 25 -150.2535922 -0.287441E-07 0.341E-04 0.09 29.1 T *** convergence criteria satisfied after 25 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6780937 -18.4519 ... ... ... ... 132 2.0000 -0.3643341 -9.9140 133 2.0000 -0.3635831 -9.8936 134 2.0000 -0.3607756 -9.8172 135 2.0000 -0.3426989 -9.3253 136 2.0000 -0.3360075 -9.1432 137 1.9995 -0.3046769 -8.2907 138 0.7983 -0.2901429 -7.8952 (HOMO) 139 0.0948 -0.2866953 -7.8014 (LUMO) 140 0.0674 -0.2863434 -7.7918 141 0.0400 -0.2858189 -7.7775 142 -0.2528872 -6.8814 143 -0.2526437 -6.8748 ... ... ... 265 1.4877331 40.4833 ------------------------------------------------------------- HL-Gap 0.0034475 Eh 0.0938 eV Fermi-level -0.2931372 Eh -7.9767 eV SCC (total) 0 d, 0 h, 0 min, 1.082 sec SCC setup ... 0 min, 0.004 sec ( 0.337%) Dispersion ... 0 min, 0.006 sec ( 0.592%) classical contributions ... 0 min, 0.000 sec ( 0.032%) integral evaluation ... 0 min, 0.019 sec ( 1.784%) iterations ... 0 min, 0.985 sec ( 91.007%) molecular gradient ... 0 min, 0.066 sec ( 6.126%) printout ... 0 min, 0.001 sec ( 0.115%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -148.232016595882 Eh :: :: total w/o Gsasa/hb -148.183666779020 Eh :: :: gradient norm 0.093328386691 Eh/a0 :: :: HOMO-LUMO gap 0.093812168771 eV :: ::.................................................:: :: SCC energy -150.253592182323 Eh :: :: -> isotropic ES 0.150581035744 Eh :: :: -> anisotropic ES 0.031061676548 Eh :: :: -> anisotropic XC 0.122555861809 Eh :: :: -> dispersion -0.142904477004 Eh :: :: -> Gsolv -0.069919722146 Eh :: :: -> Gelec -0.021569905284 Eh :: :: -> Gsasa -0.052873696734 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.013425290516 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000114 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 303 : : ANC micro-cycles 20 : : degrees of freedom 297 : :.................................................: : 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 1.0000502759030021E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010065 0.010110 0.010121 0.010220 0.010283 0.010390 0.010464 0.010490 0.010626 0.010729 0.010742 Highest eigenvalues 2.064945 2.067165 2.125237 2.129210 2.131224 2.268728 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -150.2535922 -0.150254E+03 0.132E-04 0.09 0.0 T 2 -150.2535921 0.648880E-07 0.107E-03 0.09 9.3 T 3 -150.2535922 -0.652290E-07 0.933E-05 0.09 106.6 T 4 -150.2535922 -0.584720E-09 0.532E-05 0.09 187.0 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.051 sec * total energy : -148.2320166 Eh change -0.1460197E-07 Eh gradient norm : 0.0933298 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3831177 α lambda -0.2386530E-01 maximum displ.: 0.1298843 α in ANC's #70, #71, #158, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -150.3749007 -0.150375E+03 0.231E-01 0.09 0.0 T 2 -150.3707829 0.411778E-02 0.396E-01 0.15 1.0 T 3 -150.3620182 0.876469E-02 0.467E-01 0.03 1.0 T 4 -150.3747747 -0.127564E-01 0.164E-01 0.13 1.0 T 5 -150.3754523 -0.677592E-03 0.966E-02 0.11 1.0 T 6 -150.3757610 -0.308745E-03 0.382E-02 0.09 1.0 T 7 -150.3756465 0.114484E-03 0.366E-02 0.08 1.0 T 8 -150.3758401 -0.193574E-03 0.226E-02 0.10 1.0 T 9 -150.3758675 -0.274109E-04 0.142E-02 0.10 1.0 T 10 -150.3758785 -0.109561E-04 0.203E-03 0.10 4.9 T 11 -150.3758786 -0.113249E-06 0.145E-03 0.10 6.9 T 12 -150.3758786 -0.729933E-07 0.924E-04 0.10 10.8 T 13 -150.3758786 0.112679E-07 0.107E-03 0.10 9.3 T 14 -150.3758787 -0.696339E-07 0.221E-04 0.10 45.1 T SCC iter. ... 0 min, 0.334 sec gradient ... 0 min, 0.063 sec * total energy : -148.2477572 Eh change -0.1574056E-01 Eh gradient norm : 0.0368600 Eh/α predicted -0.1368557E-01 ( -13.06%) displ. norm : 0.5980426 α lambda -0.1323536E-01 maximum displ.: 0.2200714 α in ANC's #40, #39, #70, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -150.4377946 -0.150438E+03 0.751E-01 0.18 0.0 T 2 -150.3360466 0.101748E+00 0.186E+00 0.10 1.0 T 3 -150.4327954 -0.967488E-01 0.685E-01 0.25 1.0 T 4 -150.4465291 -0.137338E-01 0.205E-01 0.07 1.0 T 5 -150.4470749 -0.545795E-03 0.169E-01 0.08 1.0 T 6 -150.4464678 0.607104E-03 0.174E-01 0.16 1.0 T 7 -150.4466793 -0.211485E-03 0.139E-01 0.06 1.0 T 8 -150.4490242 -0.234492E-02 0.769E-02 0.11 1.0 T 9 -150.4493161 -0.291919E-03 0.429E-02 0.11 1.0 T 10 -150.4494321 -0.115991E-03 0.129E-02 0.10 1.0 T 11 -150.4494343 -0.212193E-05 0.180E-02 0.10 1.0 T 12 -150.4494451 -0.108463E-04 0.935E-03 0.10 1.1 T 13 -150.4494507 -0.561672E-05 0.293E-03 0.10 3.4 T 14 -150.4494500 0.764296E-06 0.429E-03 0.10 2.3 T 15 -150.4494517 -0.174730E-05 0.143E-03 0.10 7.0 T 16 -150.4494517 0.194452E-07 0.119E-03 0.10 8.3 T 17 -150.4494518 -0.119589E-06 0.340E-04 0.10 29.2 T 18 -150.4494518 -0.105949E-07 0.971E-05 0.10 102.5 T SCC iter. ... 0 min, 0.409 sec gradient ... 0 min, 0.063 sec * total energy : -148.2441805 Eh change 0.3576649E-02 Eh gradient norm : 0.0881426 Eh/α predicted -0.8984669E-02 (-351.20%) displ. norm : 0.3830938 α lambda -0.1906672E-01 maximum displ.: 0.2063762 α in ANC's #39, #40, #15, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -150.4351602 -0.150435E+03 0.765E-01 0.02 0.0 T 2 -150.4226168 0.125434E-01 0.177E+00 0.91 1.0 T 3 -150.4489432 -0.263264E-01 0.428E-01 0.57 1.0 T 4 -150.4556573 -0.671410E-02 0.307E-01 0.26 1.0 T 5 -150.4600206 -0.436330E-02 0.205E-01 0.07 1.0 T 6 -150.4602976 -0.277068E-03 0.116E-01 0.07 1.0 T 7 -150.4597868 0.510796E-03 0.117E-01 0.08 1.0 T 8 -150.4613933 -0.160643E-02 0.653E-02 0.12 1.0 T 9 -150.4616823 -0.288993E-03 0.206E-02 0.10 1.0 T 10 -150.4616652 0.171057E-04 0.311E-02 0.10 1.0 T 11 -150.4617096 -0.444044E-04 0.746E-03 0.10 1.3 T 12 -150.4617118 -0.221206E-05 0.261E-03 0.10 3.8 T 13 -150.4617089 0.287181E-05 0.647E-03 0.10 1.5 T 14 -150.4617097 -0.769586E-06 0.604E-03 0.10 1.6 T 15 -150.4617125 -0.280865E-05 0.850E-04 0.10 11.7 T 16 -150.4617125 -0.240848E-08 0.583E-04 0.10 17.1 T 17 -150.4617125 -0.221392E-07 0.285E-04 0.10 34.9 T SCC iter. ... 0 min, 0.526 sec gradient ... 0 min, 0.055 sec * total energy : -148.2522937 Eh change -0.8113172E-02 Eh gradient norm : 0.0257971 Eh/α predicted -0.1093247E-01 ( 34.75%) displ. norm : 0.2834254 α lambda -0.2827887E-02 maximum displ.: 0.0824420 α in ANC's #24, #69, #58, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -150.4209591 -0.150421E+03 0.164E-01 0.09 0.0 T 2 -150.4178916 0.306754E-02 0.183E-01 0.16 1.0 T 3 -150.3763946 0.414970E-01 0.745E-01 0.04 1.0 T 4 -150.4188178 -0.424232E-01 0.171E-01 0.07 1.0 T 5 -150.4163919 0.242585E-02 0.190E-01 0.05 1.0 T 6 -150.4212065 -0.481455E-02 0.376E-02 0.11 1.0 T 7 -150.4213357 -0.129254E-03 0.274E-02 0.09 1.0 T 8 -150.4213654 -0.296522E-04 0.153E-02 0.09 1.0 T 9 -150.4213754 -0.100685E-04 0.903E-03 0.09 1.1 T 10 -150.4213798 -0.431443E-05 0.488E-03 0.09 2.0 T 11 -150.4213807 -0.958248E-06 0.340E-03 0.09 2.9 T 12 -150.4213816 -0.927734E-06 0.109E-03 0.09 9.1 T 13 -150.4213816 0.419468E-07 0.117E-03 0.09 8.5 T 14 -150.4213816 -0.616458E-08 0.987E-04 0.09 10.1 T 15 -150.4213817 -0.875146E-07 0.202E-04 0.09 49.2 T SCC iter. ... 0 min, 0.362 sec gradient ... 0 min, 0.059 sec * total energy : -148.2533547 Eh change -0.1061043E-02 Eh gradient norm : 0.0136663 Eh/α predicted -0.1527531E-02 ( 43.97%) displ. norm : 0.2764295 α lambda -0.1372935E-02 maximum displ.: 0.1020736 α in ANC's #24, #16, #14, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -150.4304381 -0.150430E+03 0.922E-02 0.08 0.0 T 2 -150.4269208 0.351725E-02 0.259E-01 0.14 1.0 T 3 -150.4294433 -0.252251E-02 0.148E-01 0.07 1.0 T 4 -150.4306503 -0.120694E-02 0.537E-02 0.10 1.0 T 5 -150.4306359 0.143922E-04 0.434E-02 0.10 1.0 T 6 -150.4307092 -0.732856E-04 0.218E-02 0.09 1.0 T 7 -150.4307414 -0.322479E-04 0.114E-02 0.10 1.0 T 8 -150.4307584 -0.169604E-04 0.383E-03 0.09 2.6 T 9 -150.4307598 -0.141746E-05 0.184E-03 0.09 5.4 T 10 -150.4307599 -0.768832E-07 0.770E-04 0.09 12.9 T 11 -150.4307598 0.297574E-07 0.605E-04 0.09 16.5 T SCC iter. ... 0 min, 0.320 sec gradient ... 0 min, 0.051 sec * total energy : -148.2544085 Eh change -0.1053754E-02 Eh gradient norm : 0.0082157 Eh/α predicted -0.7389268E-03 ( -29.88%) displ. norm : 0.4381347 α lambda -0.1196124E-02 maximum displ.: 0.1678973 α in ANC's #16, #24, #14, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -150.4367685 -0.150437E+03 0.124E-01 0.07 0.0 T 2 -150.4288293 0.793921E-02 0.367E-01 0.22 1.0 T 3 -150.4369028 -0.807342E-02 0.930E-02 0.11 1.0 T 4 -150.4363215 0.581242E-03 0.101E-01 0.06 1.0 T 5 -150.4371040 -0.782517E-03 0.924E-02 0.11 1.0 T 6 -150.4377782 -0.674207E-03 0.186E-02 0.09 1.0 T 7 -150.4377165 0.617318E-04 0.281E-02 0.08 1.0 T 8 -150.4377895 -0.729876E-04 0.688E-03 0.09 1.4 T 9 -150.4377917 -0.218961E-05 0.351E-03 0.09 2.8 T 10 -150.4377918 -0.816356E-07 0.244E-03 0.09 4.1 T 11 -150.4377922 -0.416406E-06 0.103E-03 0.09 9.7 T 12 -150.4377923 -0.957424E-07 0.267E-04 0.09 37.2 T 13 -150.4377923 0.422193E-08 0.396E-04 0.09 25.1 T SCC iter. ... 0 min, 0.349 sec gradient ... 0 min, 0.060 sec * total energy : -148.2552176 Eh change -0.8091402E-03 Eh gradient norm : 0.0127950 Eh/α predicted -0.7128694E-03 ( -11.90%) displ. norm : 0.3235988 α lambda -0.4924804E-03 maximum displ.: 0.1306072 α in ANC's #16, #14, #15, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -150.4393993 -0.150439E+03 0.773E-02 0.08 0.0 T 2 -150.4334818 0.591750E-02 0.298E-01 0.20 1.0 T 3 -150.4391276 -0.564574E-02 0.788E-02 0.12 1.0 T 4 -150.4385158 0.611738E-03 0.105E-01 0.06 1.0 T 5 -150.4395829 -0.106700E-02 0.458E-02 0.10 1.0 T 6 -150.4397297 -0.146845E-03 0.306E-02 0.09 1.0 T 7 -150.4398098 -0.801254E-04 0.674E-03 0.09 1.5 T 8 -150.4398078 0.204333E-05 0.646E-03 0.09 1.5 T 9 -150.4398111 -0.336069E-05 0.142E-03 0.09 7.0 T 10 -150.4398112 -0.497919E-07 0.981E-04 0.09 10.1 T 11 -150.4398113 -0.771285E-07 0.603E-04 0.09 16.5 T SCC iter. ... 0 min, 0.333 sec gradient ... 0 min, 0.064 sec * total energy : -148.2555883 Eh change -0.3706563E-03 Eh gradient norm : 0.0093829 Eh/α predicted -0.2720293E-03 ( -26.61%) displ. norm : 0.3449386 α lambda -0.4202051E-03 maximum displ.: 0.1424367 α in ANC's #14, #15, #16, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -150.4410960 -0.150441E+03 0.654E-02 0.09 0.0 T 2 -150.4390211 0.207490E-02 0.165E-01 0.14 1.0 T 3 -150.4406446 -0.162347E-02 0.102E-01 0.07 1.0 T 4 -150.4410611 -0.416518E-03 0.392E-02 0.10 1.0 T 5 -150.4392238 0.183724E-02 0.113E-01 0.06 1.0 T 6 -150.4411790 -0.195511E-02 0.129E-02 0.10 1.0 T 7 -150.4411867 -0.779183E-05 0.881E-03 0.09 1.1 T 8 -150.4411925 -0.574544E-05 0.183E-03 0.09 5.4 T 9 -150.4411925 -0.189949E-07 0.149E-03 0.09 6.7 T 10 -150.4411926 -0.497459E-07 0.116E-03 0.09 8.6 T 11 -150.4411927 -0.106488E-06 0.432E-04 0.09 23.0 T 12 -150.4411927 -0.563099E-08 0.400E-04 0.09 24.9 T SCC iter. ... 0 min, 0.244 sec gradient ... 0 min, 0.052 sec * total energy : -148.2558845 Eh change -0.2962006E-03 Eh gradient norm : 0.0039536 Eh/α predicted -0.2351043E-03 ( -20.63%) displ. norm : 0.2760112 α lambda -0.2263198E-03 maximum displ.: 0.1219352 α in ANC's #14, #15, #16, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -150.4406296 -0.150441E+03 0.621E-02 0.10 0.0 T 2 -150.4346536 0.597601E-02 0.284E-01 0.04 1.0 T 3 -150.4397933 -0.513974E-02 0.991E-02 0.12 1.0 T 4 -150.4406287 -0.835315E-03 0.337E-02 0.09 1.0 T 5 -150.4398398 0.788895E-03 0.714E-02 0.07 1.0 T 6 -150.4406947 -0.854898E-03 0.759E-03 0.09 1.3 T 7 -150.4406945 0.186963E-06 0.728E-03 0.09 1.4 T 8 -150.4406977 -0.324981E-05 0.113E-03 0.09 8.8 T 9 -150.4406978 -0.382303E-07 0.771E-04 0.09 12.9 T 10 -150.4406977 0.165023E-07 0.859E-04 0.09 11.6 T SCC iter. ... 0 min, 0.182 sec gradient ... 0 min, 0.051 sec * total energy : -148.2560496 Eh change -0.1651558E-03 Eh gradient norm : 0.0036015 Eh/α predicted -0.1217822E-03 ( -26.26%) displ. norm : 0.2919218 α lambda -0.2024536E-03 maximum displ.: 0.1318931 α in ANC's #14, #15, #16, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -150.4418361 -0.150442E+03 0.683E-02 0.10 0.0 T 2 -150.4295639 0.122723E-01 0.402E-01 0.03 1.0 T 3 -150.4410868 -0.115230E-01 0.966E-02 0.13 1.0 T 4 -150.4419346 -0.847714E-03 0.244E-02 0.10 1.0 T 5 -150.4413476 0.586977E-03 0.596E-02 0.07 1.0 T 6 -150.4419462 -0.598616E-03 0.775E-03 0.09 1.3 T 7 -150.4419488 -0.262203E-05 0.660E-03 0.09 1.5 T 8 -150.4419514 -0.256757E-05 0.193E-03 0.09 5.2 T 9 -150.4419515 -0.133867E-06 0.831E-04 0.09 12.0 T 10 -150.4419515 -0.130428E-07 0.593E-04 0.09 16.8 T SCC iter. ... 0 min, 0.246 sec gradient ... 0 min, 0.059 sec * total energy : -148.2561868 Eh change -0.1371337E-03 Eh gradient norm : 0.0053401 Eh/α predicted -0.1098553E-03 ( -19.89%) displ. norm : 0.3686871 α lambda -0.2120057E-03 maximum displ.: 0.1698983 α in ANC's #14, #15, #16, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -150.4393396 -0.150439E+03 0.928E-02 0.11 0.0 T 2 -150.4062772 0.330624E-01 0.651E-01 0.03 1.0 T 3 -150.4385361 -0.322589E-01 0.111E-01 0.13 1.0 T 4 -150.4396115 -0.107544E-02 0.270E-02 0.10 1.0 T 5 -150.4393188 0.292711E-03 0.438E-02 0.08 1.0 T 6 -150.4396063 -0.287545E-03 0.118E-02 0.10 1.0 T 7 -150.4396190 -0.126578E-04 0.683E-03 0.09 1.5 T 8 -150.4396237 -0.467565E-05 0.201E-03 0.10 4.9 T 9 -150.4396237 0.143081E-07 0.166E-03 0.10 6.0 T 10 -150.4396238 -0.177127E-06 0.575E-04 0.10 17.3 T 11 -150.4396238 -0.115315E-07 0.362E-04 0.10 27.5 T SCC iter. ... 0 min, 0.289 sec gradient ... 0 min, 0.063 sec * total energy : -148.2562925 Eh change -0.1057179E-03 Eh gradient norm : 0.0063304 Eh/α predicted -0.1204134E-03 ( 13.90%) displ. norm : 0.1919302 α lambda -0.1599066E-03 maximum displ.: 0.0789447 α in ANC's #14, #8, #9, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -150.4420574 -0.150442E+03 0.346E-02 0.10 0.0 T 2 -150.4417933 0.264132E-03 0.860E-02 0.08 1.0 T 3 -150.4417484 0.449128E-04 0.655E-02 0.11 1.0 T 4 -150.4420542 -0.305811E-03 0.140E-02 0.09 1.0 T 5 -150.4420067 0.475086E-04 0.198E-02 0.10 1.0 T 6 -150.4420592 -0.525352E-04 0.725E-03 0.09 1.4 T 7 -150.4420658 -0.661865E-05 0.342E-03 0.10 2.9 T 8 -150.4420669 -0.106222E-05 0.894E-04 0.10 11.1 T 9 -150.4420669 0.699771E-08 0.694E-04 0.10 14.3 T 10 -150.4420669 -0.401309E-07 0.245E-04 0.10 40.5 T SCC iter. ... 0 min, 0.231 sec gradient ... 0 min, 0.057 sec * total energy : -148.2564026 Eh change -0.1101266E-03 Eh gradient norm : 0.0048793 Eh/α predicted -0.8290012E-04 ( -24.72%) displ. norm : 0.2426400 α lambda -0.1374834E-03 maximum displ.: 0.1072690 α in ANC's #14, #9, #8, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -150.4423087 -0.150442E+03 0.458E-02 0.09 0.0 T 2 -150.4420064 0.302266E-03 0.849E-02 0.11 1.0 T 3 -150.4416575 0.348905E-03 0.829E-02 0.07 1.0 T 4 -150.4422989 -0.641309E-03 0.280E-02 0.10 1.0 T 5 -150.4422322 0.666311E-04 0.267E-02 0.10 1.0 T 6 -150.4423263 -0.940785E-04 0.813E-03 0.09 1.2 T 7 -150.4423341 -0.780987E-05 0.387E-03 0.09 2.6 T 8 -150.4423352 -0.112319E-05 0.102E-03 0.09 9.8 T 9 -150.4423353 -0.351320E-07 0.671E-04 0.09 14.8 T 10 -150.4423353 -0.988342E-08 0.529E-04 0.09 18.8 T SCC iter. ... 0 min, 0.267 sec gradient ... 0 min, 0.062 sec * total energy : -148.2564964 Eh change -0.9374831E-04 Eh gradient norm : 0.0036483 Eh/α predicted -0.7279269E-04 ( -22.35%) displ. norm : 0.2770988 α lambda -0.1299807E-03 maximum displ.: 0.1232827 α in ANC's #14, #9, #8, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -150.4431957 -0.150443E+03 0.634E-02 0.08 0.0 T 2 -150.4396710 0.352467E-02 0.228E-01 0.16 1.0 T 3 -150.4432740 -0.360298E-02 0.572E-02 0.10 1.0 T 4 -150.4433163 -0.423100E-04 0.245E-02 0.09 1.0 T 5 -150.4432085 0.107828E-03 0.354E-02 0.10 1.0 T 6 -150.4433066 -0.981214E-04 0.264E-02 0.09 1.0 T 7 -150.4433821 -0.754473E-04 0.310E-03 0.09 3.2 T 8 -150.4433820 0.968436E-07 0.240E-03 0.09 4.1 T 9 -150.4433822 -0.273231E-06 0.959E-04 0.09 10.4 T 10 -150.4433823 -0.411921E-07 0.502E-04 0.09 19.8 T SCC iter. ... 0 min, 0.309 sec gradient ... 0 min, 0.062 sec * total energy : -148.2565787 Eh change -0.8231582E-04 Eh gradient norm : 0.0046310 Eh/α predicted -0.6998212E-04 ( -14.98%) displ. norm : 0.2616511 α lambda -0.1020473E-03 maximum displ.: 0.1167013 α in ANC's #14, #9, #8, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -150.4408432 -0.150441E+03 0.526E-02 0.10 0.0 T 2 -150.4386366 0.220665E-02 0.212E-01 0.07 1.0 T 3 -150.4402679 -0.163136E-02 0.935E-02 0.12 1.0 T 4 -150.4408693 -0.601353E-03 0.196E-02 0.09 1.0 T 5 -150.4406945 0.174771E-03 0.371E-02 0.10 1.0 T 6 -150.4408974 -0.202933E-03 0.917E-03 0.09 1.1 T 7 -150.4409022 -0.479198E-05 0.537E-03 0.09 1.9 T 8 -150.4409040 -0.175995E-05 0.135E-03 0.09 7.4 T 9 -150.4409040 -0.330272E-07 0.614E-04 0.09 16.2 T 10 -150.4409040 0.172357E-07 0.500E-04 0.09 19.9 T SCC iter. ... 0 min, 0.241 sec gradient ... 0 min, 0.066 sec * total energy : -148.2566444 Eh change -0.6570518E-04 Eh gradient norm : 0.0041541 Eh/α predicted -0.5452077E-04 ( -17.02%) displ. norm : 0.2520644 α lambda -0.1040418E-03 maximum displ.: 0.1068341 α in ANC's #9, #14, #8, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -150.4410700 -0.150441E+03 0.544E-02 0.08 0.0 T 2 -150.4383011 0.276890E-02 0.198E-01 0.14 1.0 T 3 -150.4410850 -0.278393E-02 0.590E-02 0.09 1.0 T 4 -150.4411548 -0.698334E-04 0.203E-02 0.09 1.0 T 5 -150.4410368 0.118060E-03 0.316E-02 0.10 1.0 T 6 -150.4411309 -0.941448E-04 0.214E-02 0.09 1.0 T 7 -150.4411834 -0.524800E-04 0.385E-03 0.09 2.6 T 8 -150.4411844 -0.104360E-05 0.167E-03 0.09 6.0 T 9 -150.4411844 -0.154455E-07 0.113E-03 0.09 8.8 T 10 -150.4411845 -0.572843E-07 0.519E-04 0.09 19.2 T 11 -150.4411845 -0.111429E-07 0.280E-04 0.09 35.6 T SCC iter. ... 0 min, 0.222 sec gradient ... 0 min, 0.062 sec * total energy : -148.2567142 Eh change -0.6980739E-04 Eh gradient norm : 0.0035164 Eh/α predicted -0.5532704E-04 ( -20.74%) displ. norm : 0.2253173 α lambda -0.9142808E-04 maximum displ.: 0.1064095 α in ANC's #9, #8, #14, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -150.4417772 -0.150442E+03 0.325E-02 0.09 0.0 T 2 -150.4416669 0.110336E-03 0.629E-02 0.09 1.0 T 3 -150.4415975 0.693341E-04 0.522E-02 0.10 1.0 T 4 -150.4416838 -0.862692E-04 0.344E-02 0.08 1.0 T 5 -150.4416090 0.748020E-04 0.321E-02 0.10 1.0 T 6 -150.4417836 -0.174635E-03 0.376E-03 0.09 2.6 T 7 -150.4417828 0.790204E-06 0.359E-03 0.09 2.8 T 8 -150.4417841 -0.129658E-05 0.683E-04 0.09 14.6 T 9 -150.4417841 0.125648E-07 0.694E-04 0.09 14.3 T 10 -150.4417842 -0.478972E-07 0.172E-04 0.09 57.7 T SCC iter. ... 0 min, 0.218 sec gradient ... 0 min, 0.061 sec * total energy : -148.2567740 Eh change -0.5985055E-04 Eh gradient norm : 0.0028901 Eh/α predicted -0.4803794E-04 ( -19.74%) displ. norm : 0.2022454 α lambda -0.5654250E-04 maximum displ.: 0.0989610 α in ANC's #9, #8, #14, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -150.4416767 -0.150442E+03 0.257E-02 0.09 0.0 T 2 -150.4416342 0.424700E-04 0.463E-02 0.09 1.0 T 3 -150.4415574 0.767974E-04 0.400E-02 0.10 1.0 T 4 -150.4416401 -0.826822E-04 0.242E-02 0.09 1.0 T 5 -150.4416746 -0.345391E-04 0.966E-03 0.09 1.0 T 6 -150.4416763 -0.164237E-05 0.605E-03 0.09 1.6 T 7 -150.4416767 -0.385692E-06 0.611E-03 0.09 1.6 T 8 -150.4416805 -0.381622E-05 0.709E-04 0.09 14.0 T 9 -150.4416805 0.650959E-08 0.533E-04 0.09 18.7 T 10 -150.4416805 -0.230490E-07 0.202E-04 0.09 49.2 T SCC iter. ... 0 min, 0.194 sec gradient ... 0 min, 0.062 sec * total energy : -148.2568139 Eh change -0.3981136E-04 Eh gradient norm : 0.0021800 Eh/α predicted -0.2943060E-04 ( -26.07%) displ. norm : 0.1556005 α lambda -0.5167358E-04 maximum displ.: 0.0844197 α in ANC's #9, #8, #19, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -150.4432273 -0.150443E+03 0.174E-02 0.09 0.0 T 2 -150.4431718 0.555272E-04 0.352E-02 0.09 1.0 T 3 -150.4431463 0.254596E-04 0.341E-02 0.10 1.0 T 4 -150.4432139 -0.675691E-04 0.145E-02 0.09 1.0 T 5 -150.4431814 0.324284E-04 0.181E-02 0.10 1.0 T 6 -150.4432276 -0.461873E-04 0.569E-03 0.09 1.8 T 7 -150.4432294 -0.179129E-05 0.183E-03 0.09 5.4 T 8 -150.4432297 -0.254684E-06 0.388E-04 0.09 25.6 T 9 -150.4432297 -0.344727E-08 0.314E-04 0.09 31.7 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.056 sec * total energy : -148.2568496 Eh change -0.3579125E-04 Eh gradient norm : 0.0023467 Eh/α predicted -0.2646732E-04 ( -26.05%) displ. norm : 0.1660897 α lambda -0.4128412E-04 maximum displ.: 0.0913431 α in ANC's #9, #8, #1, ... * RMSD in coord.: 0.3812916 α energy gain -0.2483305E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9884708002656291E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010059 0.010117 0.010123 0.010234 0.010319 0.010379 0.010485 0.010513 0.010703 0.010750 0.010858 Highest eigenvalues 2.159475 2.160901 2.241815 2.248330 2.251927 2.413147 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -150.4429021 -0.150443E+03 0.180E-02 0.09 0.0 T 2 -150.4425678 0.334291E-03 0.708E-02 0.08 1.0 T 3 -150.4428677 -0.299879E-03 0.244E-02 0.10 1.0 T 4 -150.4428942 -0.265276E-04 0.121E-02 0.09 1.0 T 5 -150.4428503 0.438575E-04 0.200E-02 0.10 1.0 T 6 -150.4429067 -0.564140E-04 0.585E-03 0.09 1.7 T 7 -150.4429089 -0.210659E-05 0.133E-03 0.09 7.5 T 8 -150.4429089 -0.711582E-07 0.461E-04 0.09 21.6 T 9 -150.4429089 -0.578382E-08 0.395E-04 0.09 25.2 T SCC iter. ... 0 min, 0.268 sec gradient ... 0 min, 0.058 sec * total energy : -148.2568809 Eh change -0.3129512E-04 Eh gradient norm : 0.0020437 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0380608 α lambda -0.2375436E-04 maximum displ.: 0.0168815 α in ANC's #9, #20, #17, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -150.4427005 -0.150443E+03 0.149E-02 0.09 0.0 T 2 -150.4425778 0.122624E-03 0.397E-02 0.10 1.0 T 3 -150.4426533 -0.754669E-04 0.255E-02 0.09 1.0 T 4 -150.4426918 -0.385429E-04 0.153E-02 0.09 1.0 T 5 -150.4426678 0.240776E-04 0.153E-02 0.10 1.0 T 6 -150.4427049 -0.370864E-04 0.155E-03 0.09 6.4 T 7 -150.4427051 -0.287177E-06 0.718E-04 0.09 13.9 T 8 -150.4427052 -0.170276E-07 0.497E-04 0.09 20.0 T SCC iter. ... 0 min, 0.154 sec gradient ... 0 min, 0.062 sec * total energy : -148.2568949 Eh change -0.1391855E-04 Eh gradient norm : 0.0015787 Eh/α predicted -0.1206785E-04 ( -13.30%) displ. norm : 0.2040885 α lambda -0.7332511E-04 maximum displ.: 0.0916369 α in ANC's #9, #17, #19, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -150.4412480 -0.150441E+03 0.566E-02 0.08 0.0 T 2 -150.4389842 0.226373E-02 0.176E-01 0.12 1.0 T 3 -150.4409921 -0.200788E-02 0.871E-02 0.08 1.0 T 4 -150.4413042 -0.312123E-03 0.326E-02 0.09 1.0 T 5 -150.4412257 0.784941E-04 0.317E-02 0.09 1.0 T 6 -150.4412679 -0.421296E-04 0.257E-02 0.08 1.0 T 7 -150.4413500 -0.821782E-04 0.682E-03 0.09 1.5 T 8 -150.4413542 -0.420602E-05 0.228E-03 0.09 4.4 T 9 -150.4413546 -0.310157E-06 0.135E-03 0.09 7.4 T 10 -150.4413546 -0.747395E-07 0.669E-04 0.09 14.9 T 11 -150.4413547 -0.249555E-07 0.354E-04 0.09 28.1 T SCC iter. ... 0 min, 0.248 sec gradient ... 0 min, 0.064 sec * total energy : -148.2568645 Eh change 0.3033455E-04 Eh gradient norm : 0.0074674 Eh/α predicted -0.3734138E-04 (-223.10%) displ. norm : 0.0423554 α lambda -0.9064695E-04 maximum displ.: 0.0181215 α in ANC's #27, #20, #46, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -150.4419966 -0.150442E+03 0.242E-02 0.10 0.0 T 2 -150.4389947 0.300194E-02 0.184E-01 0.06 1.0 T 3 -150.4420242 -0.302952E-02 0.242E-02 0.09 1.0 T 4 -150.4420263 -0.210620E-05 0.808E-03 0.09 1.2 T 5 -150.4419947 0.316224E-04 0.153E-02 0.10 1.0 T 6 -150.4420282 -0.335232E-04 0.375E-03 0.09 2.7 T 7 -150.4420293 -0.106254E-05 0.219E-03 0.09 4.5 T 8 -150.4420297 -0.446425E-06 0.760E-04 0.09 13.1 T 9 -150.4420297 -0.323348E-07 0.676E-04 0.09 14.7 T SCC iter. ... 0 min, 0.190 sec gradient ... 0 min, 0.061 sec * total energy : -148.2569273 Eh change -0.6278701E-04 Eh gradient norm : 0.0032848 Eh/α predicted -0.4540713E-04 ( -27.68%) displ. norm : 0.0386198 α lambda -0.3498808E-04 maximum displ.: 0.0164727 α in ANC's #9, #27, #20, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -150.4424899 -0.150442E+03 0.214E-02 0.10 0.0 T 2 -150.4390134 0.347650E-02 0.200E-01 0.05 1.0 T 3 -150.4425133 -0.349990E-02 0.179E-02 0.09 1.0 T 4 -150.4425211 -0.777210E-05 0.698E-03 0.09 1.4 T 5 -150.4424975 0.235382E-04 0.137E-02 0.10 1.0 T 6 -150.4425233 -0.258066E-04 0.587E-03 0.09 1.7 T 7 -150.4425264 -0.301375E-05 0.139E-03 0.09 7.2 T 8 -150.4425265 -0.175452E-06 0.611E-04 0.09 16.3 T 9 -150.4425266 -0.158348E-07 0.423E-04 0.09 23.5 T SCC iter. ... 0 min, 0.219 sec gradient ... 0 min, 0.063 sec * total energy : -148.2569500 Eh change -0.2271525E-04 Eh gradient norm : 0.0008466 Eh/α predicted -0.1752144E-04 ( -22.86%) displ. norm : 0.0926849 α lambda -0.1691463E-04 maximum displ.: 0.0509092 α in ANC's #9, #17, #4, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -150.4428173 -0.150443E+03 0.217E-02 0.10 0.0 T 2 -150.4396294 0.318789E-02 0.196E-01 0.06 1.0 T 3 -150.4428368 -0.320739E-02 0.142E-02 0.09 1.0 T 4 -150.4428347 0.215879E-05 0.121E-02 0.09 1.0 T 5 -150.4427984 0.362743E-04 0.207E-02 0.10 1.0 T 6 -150.4428488 -0.504189E-04 0.652E-03 0.09 1.5 T 7 -150.4428526 -0.378430E-05 0.113E-03 0.09 8.8 T 8 -150.4428527 -0.109556E-06 0.673E-04 0.09 14.8 T 9 -150.4428527 -0.142960E-07 0.388E-04 0.09 25.6 T SCC iter. ... 0 min, 0.204 sec gradient ... 0 min, 0.051 sec * total energy : -148.2569697 Eh change -0.1970741E-04 Eh gradient norm : 0.0014808 Eh/α predicted -0.8490089E-05 ( -56.92%) displ. norm : 0.2201047 α lambda -0.3202286E-04 maximum displ.: 0.1179004 α in ANC's #9, #17, #4, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -150.4425879 -0.150443E+03 0.384E-02 0.10 0.0 T 2 -150.4341067 0.848119E-02 0.322E-01 0.04 1.0 T 3 -150.4426317 -0.852504E-02 0.222E-02 0.09 1.0 T 4 -150.4425712 0.604788E-04 0.285E-02 0.09 1.0 T 5 -150.4424418 0.129427E-03 0.442E-02 0.11 1.0 T 6 -150.4426687 -0.226900E-03 0.955E-03 0.09 1.0 T 7 -150.4426753 -0.655843E-05 0.254E-03 0.09 3.9 T 8 -150.4426751 0.183652E-06 0.232E-03 0.09 4.3 T 9 -150.4426755 -0.389720E-06 0.107E-03 0.09 9.3 T 10 -150.4426755 -0.708908E-07 0.480E-04 0.09 20.7 T 11 -150.4426755 -0.140068E-07 0.171E-04 0.09 58.1 T SCC iter. ... 0 min, 0.272 sec gradient ... 0 min, 0.055 sec * total energy : -148.2570108 Eh change -0.4107375E-04 Eh gradient norm : 0.0019626 Eh/α predicted -0.1635848E-04 ( -60.17%) displ. norm : 0.4544913 α lambda -0.5768000E-04 maximum displ.: 0.2466863 α in ANC's #9, #4, #17, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -150.4412528 -0.150441E+03 0.609E-02 0.10 0.0 T 2 -150.4294939 0.117589E-01 0.385E-01 0.04 1.0 T 3 -150.4412747 -0.117808E-01 0.441E-02 0.10 1.0 T 4 -150.4411057 0.169047E-03 0.498E-02 0.08 1.0 T 5 -150.4406949 0.410736E-03 0.741E-02 0.12 1.0 T 6 -150.4413596 -0.664638E-03 0.194E-02 0.10 1.0 T 7 -150.4413808 -0.211934E-04 0.987E-03 0.10 1.0 T 8 -150.4413857 -0.492748E-05 0.536E-03 0.09 1.9 T 9 -150.4413877 -0.203809E-05 0.224E-03 0.09 4.4 T 10 -150.4413880 -0.322015E-06 0.403E-04 0.09 24.7 T 11 -150.4413880 0.195456E-07 0.671E-04 0.09 14.8 T SCC iter. ... 0 min, 0.265 sec gradient ... 0 min, 0.059 sec * total energy : -148.2570626 Eh change -0.5175325E-04 Eh gradient norm : 0.0037434 Eh/α predicted -0.3148868E-04 ( -39.16%) displ. norm : 0.1338082 α lambda -0.4143431E-04 maximum displ.: 0.0796632 α in ANC's #9, #4, #12, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -150.4422919 -0.150442E+03 0.195E-02 0.10 0.0 T 2 -150.4415655 0.726466E-03 0.988E-02 0.07 1.0 T 3 -150.4422727 -0.707264E-03 0.207E-02 0.10 1.0 T 4 -150.4422795 -0.672328E-05 0.147E-02 0.09 1.0 T 5 -150.4422494 0.300824E-04 0.200E-02 0.10 1.0 T 6 -150.4423033 -0.539537E-04 0.181E-03 0.09 5.5 T 7 -150.4423035 -0.202773E-06 0.627E-04 0.09 15.9 T 8 -150.4423035 0.157909E-07 0.712E-04 0.09 14.0 T SCC iter. ... 0 min, 0.202 sec gradient ... 0 min, 0.054 sec * total energy : -148.2570924 Eh change -0.2982011E-04 Eh gradient norm : 0.0015905 Eh/α predicted -0.2108949E-04 ( -29.28%) displ. norm : 0.2840831 α lambda -0.3329682E-04 maximum displ.: 0.1698261 α in ANC's #9, #4, #12, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -150.4429914 -0.150443E+03 0.357E-02 0.10 0.0 T 2 -150.4416756 0.131573E-02 0.134E-01 0.07 1.0 T 3 -150.4428990 -0.122334E-02 0.449E-02 0.10 1.0 T 4 -150.4429326 -0.336039E-04 0.290E-02 0.09 1.0 T 5 -150.4427060 0.226588E-03 0.493E-02 0.11 1.0 T 6 -150.4430136 -0.307573E-03 0.958E-03 0.09 1.0 T 7 -150.4430204 -0.682595E-05 0.252E-03 0.09 3.9 T 8 -150.4430206 -0.210549E-06 0.131E-03 0.09 7.6 T 9 -150.4430207 -0.936413E-07 0.466E-04 0.09 21.3 T 10 -150.4430207 0.152704E-07 0.474E-04 0.09 21.0 T SCC iter. ... 0 min, 0.220 sec gradient ... 0 min, 0.047 sec * total energy : -148.2571281 Eh change -0.3571431E-04 Eh gradient norm : 0.0017747 Eh/α predicted -0.1724972E-04 ( -51.70%) displ. norm : 0.2597109 α lambda -0.2392127E-04 maximum displ.: 0.1549263 α in ANC's #9, #4, #12, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -150.4430088 -0.150443E+03 0.291E-02 0.09 0.0 T 2 -150.4429186 0.901350E-04 0.335E-02 0.10 1.0 T 3 -150.4426084 0.310264E-03 0.605E-02 0.08 1.0 T 4 -150.4428697 -0.261310E-03 0.489E-02 0.10 1.0 T 5 -150.4428731 -0.339730E-05 0.317E-02 0.11 1.0 T 6 -150.4430142 -0.141108E-03 0.657E-03 0.09 1.5 T 7 -150.4430170 -0.277138E-05 0.227E-03 0.09 4.4 T 8 -150.4430172 -0.278800E-06 0.173E-03 0.09 5.8 T 9 -150.4430175 -0.223151E-06 0.771E-04 0.09 12.9 T 10 -150.4430175 -0.482547E-07 0.339E-04 0.09 29.4 T SCC iter. ... 0 min, 0.199 sec gradient ... 0 min, 0.053 sec * total energy : -148.2571584 Eh change -0.3029310E-04 Eh gradient norm : 0.0010607 Eh/α predicted -0.1232126E-04 ( -59.33%) displ. norm : 0.2801542 α lambda -0.2844627E-04 maximum displ.: 0.1700376 α in ANC's #9, #4, #1, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -150.4432867 -0.150443E+03 0.323E-02 0.09 0.0 T 2 -150.4431481 0.138660E-03 0.506E-02 0.09 1.0 T 3 -150.4431268 0.212774E-04 0.544E-02 0.10 1.0 T 4 -150.4430529 0.738788E-04 0.462E-02 0.08 1.0 T 5 -150.4430571 -0.415404E-05 0.438E-02 0.11 1.0 T 6 -150.4432913 -0.234226E-03 0.890E-03 0.10 1.1 T 7 -150.4432974 -0.612195E-05 0.171E-03 0.09 5.8 T 8 -150.4432974 0.323117E-07 0.136E-03 0.09 7.3 T 9 -150.4432975 -0.121939E-06 0.486E-04 0.09 20.5 T 10 -150.4432975 0.458610E-08 0.458E-04 0.09 21.7 T SCC iter. ... 0 min, 0.305 sec gradient ... 0 min, 0.055 sec * total energy : -148.2571965 Eh change -0.3807848E-04 Eh gradient norm : 0.0011425 Eh/α predicted -0.1472333E-04 ( -61.33%) displ. norm : 0.3915739 α lambda -0.4142448E-04 maximum displ.: 0.2382388 α in ANC's #9, #4, #1, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -150.4430955 -0.150443E+03 0.441E-02 0.09 0.0 T 2 -150.4428040 0.291552E-03 0.756E-02 0.09 1.0 T 3 -150.4427970 0.694854E-05 0.721E-02 0.11 1.0 T 4 -150.4426714 0.125580E-03 0.631E-02 0.08 1.0 T 5 -150.4427370 -0.655657E-04 0.547E-02 0.12 1.0 T 6 -150.4430984 -0.361450E-03 0.140E-02 0.10 1.0 T 7 -150.4431139 -0.154121E-04 0.313E-03 0.09 3.2 T 8 -150.4431141 -0.207586E-06 0.208E-03 0.09 4.8 T 9 -150.4431143 -0.285254E-06 0.736E-04 0.09 13.5 T 10 -150.4431143 0.239076E-07 0.775E-04 0.09 12.8 T SCC iter. ... 0 min, 0.252 sec gradient ... 0 min, 0.063 sec * total energy : -148.2572519 Eh change -0.5547360E-04 Eh gradient norm : 0.0014053 Eh/α predicted -0.2212517E-04 ( -60.12%) displ. norm : 0.5143067 α lambda -0.5704594E-04 maximum displ.: 0.3130956 α in ANC's #9, #4, #3, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -150.4424287 -0.150442E+03 0.572E-02 0.10 0.0 T 2 -150.4406035 0.182518E-02 0.165E-01 0.07 1.0 T 3 -150.4420753 -0.147174E-02 0.764E-02 0.12 1.0 T 4 -150.4421535 -0.782329E-04 0.577E-02 0.08 1.0 T 5 -150.4420229 0.130572E-03 0.603E-02 0.12 1.0 T 6 -150.4424480 -0.425048E-03 0.177E-02 0.10 1.0 T 7 -150.4424711 -0.231657E-04 0.569E-03 0.10 1.7 T 8 -150.4424727 -0.160999E-05 0.295E-03 0.10 3.4 T 9 -150.4424734 -0.611889E-06 0.805E-04 0.10 12.4 T 10 -150.4424732 0.125532E-06 0.113E-03 0.10 8.8 T 11 -150.4424734 -0.124818E-06 0.470E-04 0.10 21.2 T SCC iter. ... 0 min, 0.238 sec gradient ... 0 min, 0.051 sec * total energy : -148.2573305 Eh change -0.7854796E-04 Eh gradient norm : 0.0017736 Eh/α predicted -0.3187750E-04 ( -59.42%) displ. norm : 0.7381300 α lambda -0.8859231E-04 maximum displ.: 0.4484771 α in ANC's #9, #4, #14, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -150.4411814 -0.150441E+03 0.788E-02 0.11 0.0 T 2 -150.4352208 0.596056E-02 0.278E-01 0.05 1.0 T 3 -150.4407482 -0.552741E-02 0.894E-02 0.12 1.0 T 4 -150.4411149 -0.366624E-03 0.668E-02 0.09 1.0 T 5 -150.4408288 0.286030E-03 0.615E-02 0.12 1.0 T 6 -150.4412579 -0.429095E-03 0.158E-02 0.10 1.0 T 7 -150.4412672 -0.931056E-05 0.955E-03 0.10 1.0 T 8 -150.4412755 -0.826138E-05 0.363E-03 0.10 2.7 T 9 -150.4412762 -0.683137E-06 0.151E-03 0.10 6.6 T 10 -150.4412761 0.138623E-06 0.155E-03 0.10 6.4 T 11 -150.4412763 -0.212452E-06 0.924E-04 0.10 10.8 T 12 -150.4412763 -0.521353E-07 0.593E-04 0.10 16.8 T SCC iter. ... 0 min, 0.287 sec gradient ... 0 min, 0.061 sec * total energy : -148.2574550 Eh change -0.1245171E-03 Eh gradient norm : 0.0025635 Eh/α predicted -0.5502303E-04 ( -55.81%) displ. norm : 0.6589558 α lambda -0.1275669E-03 maximum displ.: 0.4005874 α in ANC's #9, #4, #14, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -150.4403560 -0.150440E+03 0.641E-02 0.11 0.0 T 2 -150.4377475 0.260857E-02 0.181E-01 0.07 1.0 T 3 -150.4400003 -0.225285E-02 0.782E-02 0.12 1.0 T 4 -150.4403444 -0.344108E-03 0.557E-02 0.10 1.0 T 5 -150.4402586 0.858356E-04 0.359E-02 0.11 1.0 T 6 -150.4404039 -0.145350E-03 0.536E-03 0.10 1.9 T 7 -150.4404035 0.490529E-06 0.495E-03 0.10 2.0 T 8 -150.4404061 -0.261551E-05 0.205E-03 0.10 4.9 T 9 -150.4404064 -0.294939E-06 0.102E-03 0.10 9.7 T 10 -150.4404063 0.864250E-07 0.104E-03 0.10 9.5 T 11 -150.4404064 -0.106262E-06 0.423E-04 0.10 23.5 T 12 -150.4404064 -0.132925E-07 0.220E-04 0.10 45.1 T SCC iter. ... 0 min, 0.281 sec gradient ... 0 min, 0.047 sec * total energy : -148.2575607 Eh change -0.1057366E-03 Eh gradient norm : 0.0028863 Eh/α predicted -0.9148071E-04 ( -13.48%) displ. norm : 0.5664199 α lambda -0.1147054E-03 maximum displ.: 0.3400060 α in ANC's #9, #4, #14, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -150.4417766 -0.150442E+03 0.508E-02 0.11 0.0 T 2 -150.4409126 0.863958E-03 0.106E-01 0.08 1.0 T 3 -150.4414086 -0.495969E-03 0.740E-02 0.13 1.0 T 4 -150.4417800 -0.371353E-03 0.393E-02 0.11 1.0 T 5 -150.4417874 -0.740687E-05 0.125E-02 0.11 1.0 T 6 -150.4418007 -0.133491E-04 0.221E-03 0.10 4.5 T 7 -150.4418008 -0.307815E-07 0.197E-03 0.10 5.0 T 8 -150.4418009 -0.138885E-06 0.109E-03 0.10 9.1 T 9 -150.4418009 0.791084E-08 0.687E-04 0.10 14.5 T 10 -150.4418009 0.536866E-08 0.530E-04 0.10 18.8 T SCC iter. ... 0 min, 0.201 sec gradient ... 0 min, 0.061 sec * total energy : -148.2576517 Eh change -0.9092814E-04 Eh gradient norm : 0.0024914 Eh/α predicted -0.7575391E-04 ( -16.69%) displ. norm : 0.6134489 α lambda -0.1107830E-03 maximum displ.: 0.3707741 α in ANC's #9, #4, #14, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -150.4406581 -0.150441E+03 0.551E-02 0.11 0.0 T 2 -150.4392461 0.141197E-02 0.123E-01 0.08 1.0 T 3 -150.4403060 -0.105985E-02 0.790E-02 0.13 1.0 T 4 -150.4404580 -0.152026E-03 0.548E-02 0.12 1.0 T 5 -150.4406747 -0.216667E-03 0.165E-02 0.11 1.0 T 6 -150.4406978 -0.230683E-04 0.468E-03 0.11 2.1 T 7 -150.4406987 -0.949935E-06 0.252E-03 0.11 4.0 T 8 -150.4406983 0.355089E-06 0.218E-03 0.11 4.6 T 9 -150.4406984 -0.327360E-07 0.200E-03 0.11 5.0 T 10 -150.4406989 -0.537477E-06 0.484E-04 0.11 20.6 T 11 -150.4406989 -0.103029E-07 0.150E-04 0.11 66.5 T SCC iter. ... 0 min, 0.220 sec gradient ... 0 min, 0.060 sec * total energy : -148.2577358 Eh change -0.8411197E-04 Eh gradient norm : 0.0037530 Eh/α predicted -0.7624042E-04 ( -9.36%) displ. norm : 0.5008203 α lambda -0.1281543E-03 maximum displ.: 0.2884565 α in ANC's #9, #4, #14, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -150.4448904 -0.150445E+03 0.448E-02 0.11 0.0 T 2 -150.4447166 0.173860E-03 0.700E-02 0.12 1.0 T 3 -150.4445752 0.141309E-03 0.671E-02 0.09 1.0 T 4 -150.4447061 -0.130894E-03 0.511E-02 0.13 1.0 T 5 -150.4448801 -0.173932E-03 0.185E-02 0.10 1.0 T 6 -150.4449094 -0.293631E-04 0.787E-03 0.11 1.3 T 7 -150.4449143 -0.481737E-05 0.196E-03 0.11 5.1 T 8 -150.4449144 -0.177769E-06 0.111E-03 0.11 9.0 T 9 -150.4449145 -0.242669E-07 0.896E-04 0.11 11.1 T 10 -150.4449146 -0.102767E-06 0.268E-04 0.11 37.2 T SCC iter. ... 0 min, 0.308 sec gradient ... 0 min, 0.051 sec * total energy : -148.2578239 Eh change -0.8810249E-04 Eh gradient norm : 0.0039263 Eh/α predicted -0.8015411E-04 ( -9.02%) displ. norm : 0.5710998 α lambda -0.1030004E-03 maximum displ.: 0.3392191 α in ANC's #9, #4, #3, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -150.4415253 -0.150442E+03 0.511E-02 0.12 0.0 T 2 -150.4399070 0.161824E-02 0.130E-01 0.08 1.0 T 3 -150.4413540 -0.144691E-02 0.625E-02 0.13 1.0 T 4 -150.4414811 -0.127115E-03 0.438E-02 0.12 1.0 T 5 -150.4415276 -0.464968E-04 0.227E-02 0.12 1.0 T 6 -150.4415848 -0.572697E-04 0.495E-03 0.11 2.0 T 7 -150.4415849 -0.102811E-06 0.394E-03 0.11 2.5 T 8 -150.4415865 -0.156584E-05 0.150E-03 0.11 6.6 T 9 -150.4415865 -0.321976E-07 0.133E-03 0.11 7.5 T 10 -150.4415867 -0.197718E-06 0.533E-04 0.11 18.7 T 11 -150.4415867 -0.127834E-07 0.148E-04 0.11 67.3 T SCC iter. ... 0 min, 0.215 sec gradient ... 0 min, 0.060 sec * total energy : -148.2578982 Eh change -0.7433889E-04 Eh gradient norm : 0.0037092 Eh/α predicted -0.6830007E-04 ( -8.12%) displ. norm : 0.3629078 α lambda -0.1565075E-03 maximum displ.: 0.1769016 α in ANC's #4, #9, #3, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -150.4442047 -0.150444E+03 0.435E-02 0.11 0.0 T 2 -150.4440689 0.135869E-03 0.522E-02 0.10 1.0 T 3 -150.4439239 0.144925E-03 0.628E-02 0.13 1.0 T 4 -150.4441280 -0.204058E-03 0.471E-02 0.10 1.0 T 5 -150.4441899 -0.619237E-04 0.193E-02 0.12 1.0 T 6 -150.4442305 -0.405988E-04 0.560E-03 0.11 1.8 T 7 -150.4442308 -0.288061E-06 0.453E-03 0.11 2.2 T 8 -150.4442332 -0.237008E-05 0.110E-03 0.11 9.1 T 9 -150.4442331 0.267292E-07 0.121E-03 0.11 8.2 T 10 -150.4442333 -0.136250E-06 0.309E-04 0.11 32.2 T 11 -150.4442333 -0.382991E-08 0.206E-04 0.11 48.2 T SCC iter. ... 0 min, 0.207 sec gradient ... 0 min, 0.048 sec * total energy : -148.2579906 Eh change -0.9241683E-04 Eh gradient norm : 0.0050387 Eh/α predicted -0.8856134E-04 ( -4.17%) displ. norm : 0.4104002 α lambda -0.1244397E-03 maximum displ.: 0.2219945 α in ANC's #4, #9, #3, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -150.4423645 -0.150442E+03 0.537E-02 0.10 0.0 T 2 -150.4405846 0.177986E-02 0.176E-01 0.17 1.0 T 3 -150.4424691 -0.188449E-02 0.272E-02 0.11 1.0 T 4 -150.4424639 0.515689E-05 0.292E-02 0.11 1.0 T 5 -150.4423472 0.116701E-03 0.351E-02 0.10 1.0 T 6 -150.4424564 -0.109141E-03 0.142E-02 0.12 1.0 T 7 -150.4424825 -0.261452E-04 0.177E-03 0.11 5.6 T 8 -150.4424824 0.170225E-06 0.186E-03 0.11 5.3 T 9 -150.4424827 -0.351766E-06 0.618E-04 0.11 16.1 T 10 -150.4424827 0.456188E-08 0.452E-04 0.11 22.0 T SCC iter. ... 0 min, 0.289 sec gradient ... 0 min, 0.061 sec * total energy : -148.2580633 Eh change -0.7263962E-04 Eh gradient norm : 0.0065244 Eh/α predicted -0.7270003E-04 ( 0.08%) displ. norm : 0.1980222 α lambda -0.8529887E-04 maximum displ.: 0.1060587 α in ANC's #4, #3, #9, ... * RMSD in coord.: 0.6860763 α energy gain -0.1213635E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9863734406442934E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010060 0.010112 0.010120 0.010206 0.010291 0.010346 0.010435 0.010452 0.010722 0.010795 0.010839 Highest eigenvalues 2.157263 2.160991 2.240784 2.249403 2.249955 2.415505 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -150.4420464 -0.150442E+03 0.247E-02 0.11 0.0 T 2 -150.4419181 0.128283E-03 0.522E-02 0.10 1.0 T 3 -150.4419855 -0.673921E-04 0.308E-02 0.12 1.0 T 4 -150.4420186 -0.330841E-04 0.236E-02 0.10 1.0 T 5 -150.4420403 -0.217173E-04 0.128E-02 0.11 1.0 T 6 -150.4420545 -0.141163E-04 0.455E-03 0.11 2.2 T 7 -150.4420567 -0.228731E-05 0.127E-03 0.11 7.8 T 8 -150.4420568 -0.624125E-07 0.384E-04 0.11 25.9 T 9 -150.4420568 -0.265024E-08 0.338E-04 0.11 29.5 T SCC iter. ... 0 min, 0.198 sec gradient ... 0 min, 0.056 sec * total energy : -148.2581248 Eh change -0.6148035E-04 Eh gradient norm : 0.0034951 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0532359 α lambda -0.5744016E-04 maximum displ.: 0.0333763 α in ANC's #17, #4, #16, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -150.4437922 -0.150444E+03 0.113E-02 0.11 0.0 T 2 -150.4437139 0.783661E-04 0.331E-02 0.10 1.0 T 3 -150.4437836 -0.697201E-04 0.124E-02 0.11 1.0 T 4 -150.4437914 -0.784299E-05 0.776E-03 0.11 1.3 T 5 -150.4437915 -0.607527E-07 0.559E-03 0.11 1.8 T 6 -150.4437948 -0.335308E-05 0.135E-03 0.11 7.4 T 7 -150.4437950 -0.205517E-06 0.398E-04 0.11 25.0 T 8 -150.4437950 -0.726550E-08 0.318E-04 0.11 31.3 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.057 sec * total energy : -148.2581707 Eh change -0.4590903E-04 Eh gradient norm : 0.0014179 Eh/α predicted -0.2899334E-04 ( -36.85%) displ. norm : 0.1942233 α lambda -0.8137875E-04 maximum displ.: 0.1224400 α in ANC's #17, #4, #16, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -150.4459820 -0.150446E+03 0.311E-02 0.11 0.0 T 2 -150.4458981 0.838665E-04 0.349E-02 0.12 1.0 T 3 -150.4455234 0.374750E-03 0.713E-02 0.09 1.0 T 4 -150.4459868 -0.463447E-03 0.213E-02 0.11 1.0 T 5 -150.4459909 -0.406813E-05 0.108E-02 0.11 1.0 T 6 -150.4459936 -0.269955E-05 0.346E-03 0.11 2.9 T 7 -150.4459940 -0.465106E-06 0.160E-03 0.11 6.2 T 8 -150.4459943 -0.229250E-06 0.866E-04 0.11 11.5 T 9 -150.4459942 0.213028E-07 0.920E-04 0.11 10.8 T SCC iter. ... 0 min, 0.183 sec gradient ... 0 min, 0.062 sec * total energy : -148.2582305 Eh change -0.5983924E-04 Eh gradient norm : 0.0033840 Eh/α predicted -0.4137317E-04 ( -30.86%) displ. norm : 0.0608911 α lambda -0.3410665E-04 maximum displ.: 0.0312886 α in ANC's #17, #4, #16, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -150.4452566 -0.150445E+03 0.183E-02 0.11 0.0 T 2 -150.4452556 0.949411E-06 0.229E-02 0.11 1.0 T 3 -150.4452582 -0.259749E-05 0.721E-03 0.11 1.4 T 4 -150.4452571 0.109609E-05 0.708E-03 0.11 1.4 T 5 -150.4452558 0.135515E-05 0.605E-03 0.11 1.6 T 6 -150.4452579 -0.215587E-05 0.254E-03 0.11 3.9 T 7 -150.4452585 -0.552748E-06 0.759E-04 0.11 13.1 T 8 -150.4452585 -0.279194E-07 0.425E-04 0.11 23.4 T SCC iter. ... 0 min, 0.221 sec gradient ... 0 min, 0.051 sec * total energy : -148.2582531 Eh change -0.2255216E-04 Eh gradient norm : 0.0026289 Eh/α predicted -0.1711909E-04 ( -24.09%) displ. norm : 0.1332889 α lambda -0.6451830E-04 maximum displ.: 0.0714086 α in ANC's #4, #17, #16, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -150.4431757 -0.150443E+03 0.225E-02 0.11 0.0 T 2 -150.4431705 0.528563E-05 0.242E-02 0.11 1.0 T 3 -150.4431552 0.152651E-04 0.181E-02 0.10 1.0 T 4 -150.4430742 0.810280E-04 0.360E-02 0.12 1.0 T 5 -150.4431765 -0.102323E-03 0.610E-03 0.11 1.6 T 6 -150.4431780 -0.151462E-05 0.250E-03 0.11 4.0 T 7 -150.4431784 -0.427487E-06 0.172E-03 0.11 5.8 T 8 -150.4431788 -0.332932E-06 0.477E-04 0.11 20.8 T 9 -150.4431788 -0.111966E-07 0.190E-04 0.11 52.4 T SCC iter. ... 0 min, 0.264 sec gradient ... 0 min, 0.052 sec * total energy : -148.2582925 Eh change -0.3940070E-04 Eh gradient norm : 0.0018764 Eh/α predicted -0.3283294E-04 ( -16.67%) displ. norm : 0.1716117 α lambda -0.2872005E-04 maximum displ.: 0.0967229 α in ANC's #4, #17, #16, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -150.4422527 -0.150442E+03 0.214E-02 0.11 0.0 T 2 -150.4421263 0.126455E-03 0.457E-02 0.12 1.0 T 3 -150.4421800 -0.537278E-04 0.314E-02 0.10 1.0 T 4 -150.4422462 -0.661430E-04 0.158E-02 0.11 1.0 T 5 -150.4422570 -0.108892E-04 0.387E-03 0.11 2.6 T 6 -150.4422565 0.561900E-06 0.301E-03 0.11 3.3 T 7 -150.4422573 -0.830559E-06 0.963E-04 0.11 10.3 T 8 -150.4422574 -0.891170E-07 0.383E-04 0.11 26.0 T SCC iter. ... 0 min, 0.183 sec gradient ... 0 min, 0.063 sec * total energy : -148.2583211 Eh change -0.2865194E-04 Eh gradient norm : 0.0021482 Eh/α predicted -0.1455577E-04 ( -49.20%) displ. norm : 0.0898650 α lambda -0.2434510E-04 maximum displ.: 0.0563016 α in ANC's #4, #17, #3, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -150.4430407 -0.150443E+03 0.122E-02 0.11 0.0 T 2 -150.4430353 0.546290E-05 0.181E-02 0.11 1.0 T 3 -150.4430270 0.830954E-05 0.134E-02 0.10 1.0 T 4 -150.4430211 0.581180E-05 0.161E-02 0.11 1.0 T 5 -150.4430390 -0.178769E-04 0.419E-03 0.11 2.4 T 6 -150.4430410 -0.200699E-05 0.187E-03 0.11 5.3 T 7 -150.4430414 -0.408725E-06 0.436E-04 0.11 22.8 T 8 -150.4430414 -0.919036E-08 0.310E-04 0.11 32.1 T SCC iter. ... 0 min, 0.256 sec gradient ... 0 min, 0.063 sec * total energy : -148.2583423 Eh change -0.2114904E-04 Eh gradient norm : 0.0015211 Eh/α predicted -0.1227210E-04 ( -41.97%) displ. norm : 0.2408823 α lambda -0.4200280E-04 maximum displ.: 0.1532805 α in ANC's #4, #17, #3, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -150.4449371 -0.150445E+03 0.316E-02 0.11 0.0 T 2 -150.4449214 0.157035E-04 0.431E-02 0.11 1.0 T 3 -150.4449043 0.171805E-04 0.246E-02 0.10 1.0 T 4 -150.4446569 0.247381E-03 0.583E-02 0.13 1.0 T 5 -150.4449198 -0.262918E-03 0.129E-02 0.11 1.0 T 6 -150.4449383 -0.184537E-04 0.589E-03 0.11 1.7 T 7 -150.4449425 -0.429324E-05 0.141E-03 0.11 7.0 T 8 -150.4449427 -0.180632E-06 0.723E-04 0.11 13.8 T 9 -150.4449427 -0.184673E-07 0.518E-04 0.11 19.2 T SCC iter. ... 0 min, 0.173 sec gradient ... 0 min, 0.057 sec * total energy : -148.2583851 Eh change -0.4279344E-04 Eh gradient norm : 0.0017940 Eh/α predicted -0.2154638E-04 ( -49.65%) displ. norm : 0.1811331 α lambda -0.2349969E-04 maximum displ.: 0.1209150 α in ANC's #4, #3, #17, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -150.4447612 -0.150445E+03 0.222E-02 0.11 0.0 T 2 -150.4446977 0.634535E-04 0.379E-02 0.12 1.0 T 3 -150.4446752 0.225519E-04 0.329E-02 0.10 1.0 T 4 -150.4447276 -0.523853E-04 0.235E-02 0.11 1.0 T 5 -150.4447647 -0.371894E-04 0.467E-03 0.11 2.1 T 6 -150.4447651 -0.369933E-06 0.194E-03 0.11 5.1 T 7 -150.4447651 -0.384355E-08 0.781E-04 0.11 12.7 T 8 -150.4447651 0.435196E-07 0.818E-04 0.11 12.2 T SCC iter. ... 0 min, 0.210 sec gradient ... 0 min, 0.056 sec * total energy : -148.2584146 Eh change -0.2952289E-04 Eh gradient norm : 0.0016983 Eh/α predicted -0.1192439E-04 ( -59.61%) displ. norm : 0.1991982 α lambda -0.3096560E-04 maximum displ.: 0.1353031 α in ANC's #4, #3, #19, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -150.4447419 -0.150445E+03 0.232E-02 0.11 0.0 T 2 -150.4447417 0.188347E-06 0.227E-02 0.11 1.0 T 3 -150.4447440 -0.222905E-05 0.154E-02 0.11 1.0 T 4 -150.4447399 0.407828E-05 0.624E-03 0.11 1.6 T 5 -150.4447170 0.228796E-04 0.168E-02 0.11 1.0 T 6 -150.4447443 -0.272886E-04 0.240E-03 0.11 4.1 T 7 -150.4447449 -0.582444E-06 0.127E-03 0.11 7.9 T 8 -150.4447451 -0.190956E-06 0.555E-04 0.11 17.9 T 9 -150.4447451 -0.168747E-07 0.255E-04 0.11 39.1 T SCC iter. ... 0 min, 0.260 sec gradient ... 0 min, 0.063 sec * total energy : -148.2584507 Eh change -0.3609855E-04 Eh gradient norm : 0.0013958 Eh/α predicted -0.1575886E-04 ( -56.34%) displ. norm : 0.2648492 α lambda -0.3493108E-04 maximum displ.: 0.1764007 α in ANC's #4, #3, #19, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -150.4427492 -0.150443E+03 0.328E-02 0.11 0.0 T 2 -150.4426951 0.540970E-04 0.415E-02 0.12 1.0 T 3 -150.4425416 0.153494E-03 0.515E-02 0.09 1.0 T 4 -150.4426613 -0.119684E-03 0.382E-02 0.12 1.0 T 5 -150.4427554 -0.941279E-04 0.598E-03 0.11 1.7 T 6 -150.4427558 -0.373169E-06 0.330E-03 0.11 3.0 T 7 -150.4427562 -0.402585E-06 0.115E-03 0.11 8.6 T 8 -150.4427562 -0.649369E-07 0.677E-04 0.11 14.7 T 9 -150.4427563 -0.281038E-07 0.409E-04 0.11 24.4 T SCC iter. ... 0 min, 0.241 sec gradient ... 0 min, 0.051 sec * total energy : -148.2584829 Eh change -0.3226809E-04 Eh gradient norm : 0.0024183 Eh/α predicted -0.1801078E-04 ( -44.18%) displ. norm : 0.1186752 α lambda -0.2907298E-04 maximum displ.: 0.0821773 α in ANC's #4, #3, #19, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -150.4432945 -0.150443E+03 0.150E-02 0.11 0.0 T 2 -150.4432860 0.855695E-05 0.136E-02 0.11 1.0 T 3 -150.4431935 0.924879E-04 0.326E-02 0.10 1.0 T 4 -150.4432953 -0.101830E-03 0.972E-03 0.11 1.0 T 5 -150.4432958 -0.485511E-06 0.290E-03 0.11 3.4 T 6 -150.4432958 -0.205158E-07 0.177E-03 0.11 5.6 T 7 -150.4432961 -0.238307E-06 0.577E-04 0.11 17.3 T 8 -150.4432961 -0.162079E-07 0.484E-04 0.11 20.6 T SCC iter. ... 0 min, 0.249 sec gradient ... 0 min, 0.057 sec * total energy : -148.2585046 Eh change -0.2167396E-04 Eh gradient norm : 0.0013147 Eh/α predicted -0.1474246E-04 ( -31.98%) displ. norm : 0.1825000 α lambda -0.2563108E-04 maximum displ.: 0.1283671 α in ANC's #4, #3, #7, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -150.4441642 -0.150444E+03 0.197E-02 0.11 0.0 T 2 -150.4441605 0.371520E-05 0.153E-02 0.11 1.0 T 3 -150.4440851 0.754169E-04 0.267E-02 0.10 1.0 T 4 -150.4441323 -0.471852E-04 0.254E-02 0.11 1.0 T 5 -150.4441646 -0.322961E-04 0.380E-03 0.11 2.6 T 6 -150.4441659 -0.132192E-05 0.158E-03 0.11 6.3 T 7 -150.4441659 -0.100408E-07 0.395E-04 0.11 25.2 T 8 -150.4441659 -0.359006E-08 0.238E-04 0.11 41.7 T SCC iter. ... 0 min, 0.215 sec gradient ... 0 min, 0.063 sec * total energy : -148.2585360 Eh change -0.3135531E-04 Eh gradient norm : 0.0017252 Eh/α predicted -0.1300997E-04 ( -58.51%) displ. norm : 0.2093471 α lambda -0.2997242E-04 maximum displ.: 0.1440890 α in ANC's #4, #3, #7, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -150.4444690 -0.150444E+03 0.208E-02 0.11 0.0 T 2 -150.4444691 -0.110814E-06 0.152E-02 0.11 1.0 T 3 -150.4444662 0.287223E-05 0.200E-02 0.11 1.0 T 4 -150.4444456 0.205443E-04 0.169E-02 0.10 1.0 T 5 -150.4444634 -0.177985E-04 0.791E-03 0.11 1.3 T 6 -150.4444699 -0.646980E-05 0.192E-03 0.11 5.2 T 7 -150.4444702 -0.240875E-06 0.700E-04 0.11 14.2 T 8 -150.4444702 -0.125386E-07 0.245E-04 0.11 40.6 T SCC iter. ... 0 min, 0.201 sec gradient ... 0 min, 0.056 sec * total energy : -148.2585757 Eh change -0.3976265E-04 Eh gradient norm : 0.0015383 Eh/α predicted -0.1528135E-04 ( -61.57%) displ. norm : 0.2989137 α lambda -0.4177706E-04 maximum displ.: 0.2000777 α in ANC's #4, #3, #7, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -150.4444664 -0.150444E+03 0.298E-02 0.11 0.0 T 2 -150.4444497 0.166673E-04 0.299E-02 0.10 1.0 T 3 -150.4443676 0.821132E-04 0.396E-02 0.12 1.0 T 4 -150.4443651 0.255542E-05 0.382E-02 0.10 1.0 T 5 -150.4444425 -0.774211E-04 0.143E-02 0.11 1.0 T 6 -150.4444691 -0.265628E-04 0.160E-03 0.11 6.2 T 7 -150.4444691 -0.559693E-07 0.756E-04 0.11 13.2 T 8 -150.4444691 0.159954E-07 0.605E-04 0.11 16.4 T SCC iter. ... 0 min, 0.222 sec gradient ... 0 min, 0.062 sec * total energy : -148.2586292 Eh change -0.5345891E-04 Eh gradient norm : 0.0011664 Eh/α predicted -0.2172095E-04 ( -59.37%) displ. norm : 0.3844975 α lambda -0.4628262E-04 maximum displ.: 0.2556695 α in ANC's #4, #3, #7, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -150.4440373 -0.150444E+03 0.357E-02 0.11 0.0 T 2 -150.4439428 0.944335E-04 0.433E-02 0.10 1.0 T 3 -150.4437735 0.169375E-03 0.602E-02 0.13 1.0 T 4 -150.4440273 -0.253880E-03 0.283E-02 0.11 1.0 T 5 -150.4440184 0.894385E-05 0.140E-02 0.11 1.0 T 6 -150.4440427 -0.242977E-04 0.186E-03 0.11 5.4 T 7 -150.4440428 -0.130074E-06 0.972E-04 0.11 10.2 T 8 -150.4440428 -0.269265E-07 0.601E-04 0.11 16.5 T SCC iter. ... 0 min, 0.279 sec gradient ... 0 min, 0.059 sec * total energy : -148.2586849 Eh change -0.5567012E-04 Eh gradient norm : 0.0018890 Eh/α predicted -0.2466510E-04 ( -55.69%) displ. norm : 0.3943154 α lambda -0.4115231E-04 maximum displ.: 0.2610969 α in ANC's #4, #3, #7, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -150.4436169 -0.150444E+03 0.373E-02 0.11 0.0 T 2 -150.4434948 0.122057E-03 0.506E-02 0.10 1.0 T 3 -150.4433646 0.130245E-03 0.593E-02 0.13 1.0 T 4 -150.4436017 -0.237066E-03 0.276E-02 0.10 1.0 T 5 -150.4435973 0.440250E-05 0.150E-02 0.12 1.0 T 6 -150.4436239 -0.266209E-04 0.199E-03 0.11 5.0 T 7 -150.4436239 -0.481861E-07 0.799E-04 0.11 12.5 T 8 -150.4436239 -0.829371E-08 0.632E-04 0.11 15.8 T SCC iter. ... 0 min, 0.231 sec gradient ... 0 min, 0.049 sec * total energy : -148.2587274 Eh change -0.4251656E-04 Eh gradient norm : 0.0018113 Eh/α predicted -0.2199887E-04 ( -48.26%) displ. norm : 0.2741482 α lambda -0.2628018E-04 maximum displ.: 0.1831887 α in ANC's #4, #3, #7, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -150.4441261 -0.150444E+03 0.257E-02 0.11 0.0 T 2 -150.4436538 0.472241E-03 0.763E-02 0.09 1.0 T 3 -150.4440949 -0.441052E-03 0.253E-02 0.12 1.0 T 4 -150.4441295 -0.346523E-04 0.189E-02 0.11 1.0 T 5 -150.4441254 0.414479E-05 0.103E-02 0.11 1.0 T 6 -150.4441383 -0.128841E-04 0.148E-03 0.11 6.7 T 7 -150.4441383 -0.208494E-07 0.878E-04 0.11 11.3 T 8 -150.4441383 -0.150471E-07 0.513E-04 0.11 19.4 T SCC iter. ... 0 min, 0.287 sec gradient ... 0 min, 0.063 sec * total energy : -148.2587561 Eh change -0.2872255E-04 Eh gradient norm : 0.0013620 Eh/α predicted -0.1358087E-04 ( -52.72%) displ. norm : 0.2326373 α lambda -0.1839945E-04 maximum displ.: 0.1594904 α in ANC's #4, #3, #7, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -150.4442267 -0.150444E+03 0.203E-02 0.11 0.0 T 2 -150.4441474 0.793002E-04 0.354E-02 0.10 1.0 T 3 -150.4441765 -0.291191E-04 0.263E-02 0.12 1.0 T 4 -150.4442055 -0.290519E-04 0.185E-02 0.11 1.0 T 5 -150.4442245 -0.190016E-04 0.663E-03 0.11 1.5 T 6 -150.4442297 -0.516412E-05 0.956E-04 0.11 10.4 T 7 -150.4442297 0.123509E-07 0.750E-04 0.11 13.3 T 8 -150.4442297 -0.284483E-07 0.288E-04 0.11 34.6 T SCC iter. ... 0 min, 0.189 sec gradient ... 0 min, 0.065 sec * total energy : -148.2587770 Eh change -0.2086826E-04 Eh gradient norm : 0.0013759 Eh/α predicted -0.9423606E-05 ( -54.84%) displ. norm : 0.1711993 α lambda -0.1382295E-04 maximum displ.: 0.1190876 α in ANC's #4, #3, #7, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -150.4444751 -0.150444E+03 0.193E-02 0.11 0.0 T 2 -150.4439467 0.528404E-03 0.801E-02 0.09 1.0 T 3 -150.4444720 -0.525283E-03 0.148E-02 0.12 1.0 T 4 -150.4444767 -0.475678E-05 0.130E-02 0.11 1.0 T 5 -150.4444826 -0.586186E-05 0.683E-03 0.11 1.5 T 6 -150.4444875 -0.496791E-05 0.117E-03 0.11 8.5 T 7 -150.4444876 -0.321491E-07 0.508E-04 0.11 19.6 T 8 -150.4444876 0.552106E-08 0.352E-04 0.11 28.3 T SCC iter. ... 0 min, 0.246 sec gradient ... 0 min, 0.061 sec * total energy : -148.2587930 Eh change -0.1603843E-04 Eh gradient norm : 0.0006240 Eh/α predicted -0.7003709E-05 ( -56.33%) displ. norm : 0.1489474 α lambda -0.1102101E-04 maximum displ.: 0.1043849 α in ANC's #4, #3, #7, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -150.4443847 -0.150444E+03 0.160E-02 0.11 0.0 T 2 -150.4441896 0.195147E-03 0.496E-02 0.10 1.0 T 3 -150.4443774 -0.187836E-03 0.134E-02 0.12 1.0 T 4 -150.4443766 0.775950E-06 0.121E-02 0.11 1.0 T 5 -150.4443870 -0.103970E-04 0.467E-03 0.11 2.1 T 6 -150.4443898 -0.275794E-05 0.546E-04 0.11 18.2 T 7 -150.4443898 0.179825E-07 0.608E-04 0.11 16.4 T 8 -150.4443898 -0.379830E-07 0.199E-04 0.11 50.0 T SCC iter. ... 0 min, 0.225 sec gradient ... 0 min, 0.065 sec * total energy : -148.2588065 Eh change -0.1349756E-04 Eh gradient norm : 0.0005941 Eh/α predicted -0.5567190E-05 ( -58.75%) displ. norm : 0.1454003 α lambda -0.1089454E-04 maximum displ.: 0.0998317 α in ANC's #4, #3, #15, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -150.4445075 -0.150445E+03 0.175E-02 0.11 0.0 T 2 -150.4443474 0.160168E-03 0.451E-02 0.10 1.0 T 3 -150.4444908 -0.143430E-03 0.176E-02 0.12 1.0 T 4 -150.4445079 -0.171243E-04 0.127E-02 0.11 1.0 T 5 -150.4445106 -0.264544E-05 0.322E-03 0.11 3.1 T 6 -150.4445118 -0.120769E-05 0.718E-04 0.11 13.9 T 7 -150.4445118 -0.501068E-07 0.436E-04 0.11 22.8 T 8 -150.4445118 -0.652153E-08 0.192E-04 0.11 51.9 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.056 sec * total energy : -148.2588197 Eh change -0.1315047E-04 Eh gradient norm : 0.0007232 Eh/α predicted -0.5500187E-05 ( -58.17%) displ. norm : 0.1536521 α lambda -0.1064604E-04 maximum displ.: 0.1034758 α in ANC's #4, #3, #8, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -150.4445109 -0.150445E+03 0.199E-02 0.11 0.0 T 2 -150.4443874 0.123543E-03 0.407E-02 0.10 1.0 T 3 -150.4444682 -0.808496E-04 0.253E-02 0.12 1.0 T 4 -150.4445126 -0.443572E-04 0.149E-02 0.11 1.0 T 5 -150.4445139 -0.131389E-05 0.265E-03 0.11 3.8 T 6 -150.4445144 -0.478867E-06 0.100E-03 0.11 9.9 T 7 -150.4445144 -0.305231E-07 0.501E-04 0.11 19.9 T 8 -150.4445144 -0.128078E-07 0.299E-04 0.11 33.3 T SCC iter. ... 0 min, 0.133 sec gradient ... 0 min, 0.051 sec * total energy : -148.2588323 Eh change -0.1261916E-04 Eh gradient norm : 0.0007511 Eh/α predicted -0.5381190E-05 ( -57.36%) displ. norm : 0.1464002 α lambda -0.9043774E-05 maximum displ.: 0.0983886 α in ANC's #4, #3, #8, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -150.4445837 -0.150445E+03 0.198E-02 0.11 0.0 T 2 -150.4445685 0.152116E-04 0.215E-02 0.11 1.0 T 3 -150.4445173 0.511576E-04 0.297E-02 0.12 1.0 T 4 -150.4445585 -0.412244E-04 0.222E-02 0.11 1.0 T 5 -150.4445840 -0.254978E-04 0.269E-03 0.11 3.7 T 6 -150.4445846 -0.539264E-06 0.719E-04 0.11 13.8 T 7 -150.4445846 -0.334194E-08 0.382E-04 0.11 26.1 T SCC iter. ... 0 min, 0.253 sec gradient ... 0 min, 0.063 sec * total energy : -148.2588432 Eh change -0.1095600E-04 Eh gradient norm : 0.0007489 Eh/α predicted -0.4569671E-05 ( -58.29%) displ. norm : 0.1374764 α lambda -0.8152997E-05 maximum displ.: 0.0924606 α in ANC's #4, #3, #8, ... * RMSD in coord.: 0.3912086 α energy gain -0.7799554E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9920744490616265E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010067 0.010121 0.010150 0.010226 0.010297 0.010376 0.010451 0.010466 0.010731 0.010819 0.010917 Highest eigenvalues 2.158710 2.160944 2.241995 2.249528 2.253781 2.413796 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -150.4447416 -0.150445E+03 0.187E-02 0.11 0.0 T 2 -150.4447348 0.685489E-05 0.200E-02 0.11 1.0 T 3 -150.4447041 0.306644E-04 0.229E-02 0.11 1.0 T 4 -150.4446870 0.170908E-04 0.277E-02 0.12 1.0 T 5 -150.4447422 -0.552082E-04 0.207E-03 0.11 4.8 T 6 -150.4447423 -0.858572E-07 0.721E-04 0.11 13.8 T 7 -150.4447423 -0.290169E-08 0.395E-04 0.11 25.2 T SCC iter. ... 0 min, 0.207 sec gradient ... 0 min, 0.056 sec * total energy : -148.2588529 Eh change -0.9618806E-05 Eh gradient norm : 0.0008133 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0222986 α lambda -0.6230041E-06 maximum displ.: 0.0096410 α in ANC's #4, #14, #7, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -150.4445800 -0.150445E+03 0.424E-03 0.11 0.0 T 2 -150.4445637 0.163144E-04 0.133E-02 0.12 1.0 T 3 -150.4445805 -0.167677E-04 0.252E-03 0.11 3.9 T 4 -150.4445780 0.249251E-05 0.453E-03 0.11 2.2 T 5 -150.4445805 -0.253928E-05 0.485E-04 0.11 20.5 T 6 -150.4445805 -0.700925E-08 0.344E-04 0.11 28.9 T 7 -150.4445805 -0.205603E-08 0.178E-04 0.11 56.0 T SCC iter. ... 0 min, 0.170 sec gradient ... 0 min, 0.062 sec * total energy : -148.2588569 Eh change -0.4025443E-05 Eh gradient norm : 0.0003201 Eh/α predicted -0.1850984E-05 ( -54.02%) displ. norm : 0.0693281 α lambda -0.7411880E-05 maximum displ.: 0.0296438 α in ANC's #4, #14, #7, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 68 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0268403 Eh -16.8425 kcal/mol total RMSD : 1.1842798 a0 0.6267 Å total power (kW/mol): -1.0363112 (step) -3.0652 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 22.990 sec optimizer setup ... 0 min, 0.001 sec ( 0.004%) model hessian ... 0 min, 0.789 sec ( 3.430%) ANC generation ... 0 min, 0.049 sec ( 0.213%) coordinate transformation ... 0 min, 0.026 sec ( 0.114%) single point calculation ... 0 min, 21.905 sec ( 95.278%) optimization log ... 0 min, 0.034 sec ( 0.150%) hessian update ... 0 min, 0.016 sec ( 0.069%) rational function ... 0 min, 0.037 sec ( 0.162%) ================ final structure: ================ 101 xtb: 6.5.1 (b24c23e) N -3.36091626257743 2.24900511576302 3.31206454195728 Mo -3.98793361314723 3.58611328985152 4.57778197342194 N -4.78750292589310 2.57334009322826 6.02120288795141 C -3.90138355050372 2.00162102309339 7.01525637076614 C -2.55315303151738 1.71248643530823 6.35594644984067 N -2.15490535173001 2.86874087504045 5.54847198812024 C -1.25076466317829 2.47914448587394 4.46883310044808 C -2.02912605474930 1.70393933600818 3.40118370206593 C -1.56010570374390 3.92014630313235 6.38102668387049 C -1.99907633911665 5.28229512068427 5.81836323606795 N -3.40664348838728 5.17728740955075 5.52442169990269 H -1.49667070225980 1.77382789741344 2.43425386977952 H -2.05664069431777 0.62819832902533 3.65282047958212 H -0.85487733029058 3.39759758435672 4.02684903416753 H -0.40896004639933 1.87869488643453 4.84591256996329 H -1.78525436300925 6.07058681224191 6.55150464980557 H -1.42625514205921 5.50739086531994 4.90579795836575 H -1.96228857884967 3.83225630440502 7.39341577849128 H -0.46730262350745 3.82681000673663 6.42832935035893 H -4.31086042909764 1.06241459900969 7.41545236341993 H -3.77159353088468 2.69300305205930 7.86531394454383 H -2.68741816052735 0.85903818899815 5.68802676287563 H -1.78501492197487 1.46165481314126 7.10139225505676 C -4.20883418199932 1.52827560653068 2.39708076170592 C -4.94766801124285 0.36867610563178 3.08386823180483 C -5.88698209377680 -0.36623424981815 2.11852752826902 C -5.12080621856652 -1.09348389923416 1.05676892155821 N -5.09412467171848 -0.54103176309148 -0.14184912390198 C -4.37931017817548 -1.14396825111998 -1.09352766170720 N -3.67209199858727 -2.23339466752217 -0.98390317330815 C -3.68368565537952 -2.84399703598828 0.22618295465224 C -2.94940501292549 -4.03193533234631 0.40082542850494 C -2.95602166290099 -4.66940769891714 1.61417423993056 C -3.69508641781952 -4.15160701090345 2.68630773222906 C -4.41810256211154 -2.99559462272977 2.54557916491258 C -4.42433755153812 -2.30629691483015 1.31633548987010 C -4.26677609159492 6.07207555978270 6.24843009742450 C -4.35270311318756 7.46715001161879 5.59926918042834 C -5.01481186352026 7.37796954120216 4.22647274805005 C -6.50788931822263 7.25313362634321 4.27976755066573 N -7.07295567090202 7.12085052565810 5.46378145112129 C -8.40534742173172 7.05618420057697 5.51253446337765 N -9.24312502274058 7.11378917697487 4.52056248713004 C -8.70356731003298 7.23452879337518 3.28206069787452 C -9.55813434689658 7.29160981463091 2.16634094543479 C -9.03388436929435 7.43118789172610 0.90851553119948 C -7.64794679530003 7.52396117364495 0.72244498268819 C -6.79409868690570 7.47235417365258 1.79230648823032 C -7.29725235949035 7.32174947908390 3.09836650455325 C -6.16816206994400 2.23521698634275 6.23820900841184 C -6.79709718215761 2.88740855346844 7.48076556018931 C -8.24314556843358 2.40908336796814 7.68321141828599 C -9.16305372629756 2.94932864655263 6.62991670790723 N -9.20150796059149 2.28219126350581 5.49493569538230 C -10.03077978256134 2.71308673871272 4.54045060876896 N -10.86543295575569 3.70770107675497 4.61255873969633 C -10.85585705496256 4.42589938055116 5.75858902426343 C -11.74497914107526 5.51001091682707 5.89381155648509 C -11.75166821710039 6.25005601889845 7.04305526260240 C -10.87224052443658 5.94339222457542 8.09339329051994 C -9.99974047045424 4.89404742118502 7.99210118832425 C -9.97568436668776 4.09800156223555 6.82847671178608 H -3.62426606293492 1.13249532552166 1.54974042151301 H -4.96149022262695 2.21692604142062 1.99090404193308 H -5.53178011524179 0.78936553719834 3.90677363256636 H -4.21758789701530 -0.33405822719753 3.49224663635284 H -6.50525858005600 -1.07050608876964 2.67798837720846 H -6.53918870643740 0.36187890490447 1.63384761126380 H -4.38684845131125 -0.66000842503767 -2.06394404804850 H -2.39746204627730 -4.41537931624385 -0.44311557934290 H -2.39451521334784 -5.58221797370602 1.74857890634955 H -3.69551502736024 -4.67577851087335 3.63080638270890 H -4.99408998120136 -2.61268398908222 3.37366702759722 H -5.27775569940630 5.65120950187749 6.25165081397255 H -3.92669961405412 6.18730318125484 7.29094021383277 H -3.34534680748622 7.87575572270274 5.48912741585145 H -4.93211988819444 8.12558217784688 6.24657874941532 H -4.75890347986975 8.25142856506821 3.62113744896333 H -4.63034165436505 6.47799319119587 3.73033081587276 H -8.83049326166287 6.95900512014486 6.50495077853765 H -10.62069698298306 7.21628293573088 2.33616710437072 H -9.68782364010414 7.47085796056989 0.04983675754067 H -7.25528428159623 7.63572196829394 -0.27773618478142 H -5.72796003830080 7.53979771849536 1.63616896697153 H -6.27989512630998 1.14102885595511 6.34376105385576 H -6.73945391133888 2.54962963733812 5.36193761039561 H -6.22074817242801 2.61903714253379 8.36827875438012 H -6.76984373530790 3.97429978354832 7.36728360947585 H -8.25816724177051 1.31944824042204 7.61349304951334 H -8.59236662842436 2.69971799039925 8.67316837584699 H -10.01562907041332 2.14798235463297 3.61543944473150 H -12.40123394207700 5.73218737694808 5.06791882980444 H -12.43106600064134 7.08260816974937 7.14871624231376 H -10.88671244705611 6.54821771227545 8.98842327953311 H -9.31939409423329 4.67999765336596 8.80209499335094 N -2.89669538893360 4.93878970331701 2.56257676881282 H -2.54694720433621 5.88641678003409 2.66556292366978 H -3.72111512249240 4.97060143649545 1.97203770012442 H -2.19771601755998 4.39414563762115 2.06762041204073 N -5.53221026442946 4.12629520103517 3.78368574456572 N -6.49959886531469 4.48458578461612 3.28278487022788 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9450 N1-C8=1.4418 N1-C24=1.4407 Mo2-N1=1.9450 Mo2-N3=1.9361 Mo2-N6=2.1947 Mo2-N11=1.9406 Mo2-N96=2.6611 Mo2-N100=1.8186 N3-Mo2=1.9361 N3-C4=1.4492 N3-C50=1.4379 C4-N3=1.4492 C4-C5=1.5284 C4-H20=1.1000 C4-H21=1.1034 C5-C4=1.5284 C5-N6=1.4654 C5-H22=1.0920 C5-H23=1.0994 N6-Mo2=2.1947 N6-C5=1.4654 N6-C7=1.4611 N6-C9=1.4671 C7-N6=1.4611 C7-C8=1.5319 C7-H14=1.0935 C7-H15=1.1006 C8-N1=1.4418 C8-C7=1.5319 C8-H12=1.1061 C8-H13=1.1051 C9-N6=1.4671 C9-C10=1.5378 C9-H18=1.0929 C9-H19=1.0978 C10-C9=1.5378 C10-N11=1.4418 C10-H16=1.0976 C10-H17=1.1007 N11-Mo2=1.9406 N11-C10=1.4418 N11-C37=1.4369 H12-C8=1.1061 H13-C8=1.1051 H14-C7=1.0935 H15-C7=1.1006 H16-C10=1.0976 H17-C10=1.1007 H18-C9=1.0929 H19-C9=1.0978 H20-C4=1.1000 H21-C4=1.1034 H22-C5=1.0920 H23-C5=1.0994 C24-N1=1.4407 C24-C25=1.5370 C24-H63=1.1029 C24-H64=1.0980 C25-C24=1.5370 C25-C26=1.5344 C25-H65=1.0933 C25-H66=1.0925 C26-C25=1.5344 C26-C27=1.4977 C26-H67=1.0914 C26-H68=1.0911 C27-C26=1.4977 C27-N28=1.3201 C27-C36=1.4224 N28-C27=1.3201 N28-C29=1.3342 C29-N28=1.3342 C29-N30=1.3035 C29-H69=1.0844 N30-C29=1.3035 N30-C31=1.3555 C31-N30=1.3555 C31-C32=1.4074 C31-C36=1.4234 C32-C31=1.4074 C32-C33=1.3706 C32-H70=1.0788 C33-C32=1.3706 C33-C34=1.4014 C33-H71=1.0801 C34-C33=1.4014 C34-C35=1.3707 C34-H72=1.0802 C35-C34=1.3707 C35-C36=1.4093 C35-H73=1.0789 C36-C27=1.4224 C36-C31=1.4234 C36-C35=1.4093 C37-N11=1.4369 C37-C38=1.5411 C37-H74=1.0951 C37-H75=1.1026 C38-C37=1.5411 C38-C39=1.5267 C38-H76=1.0926 C38-H77=1.0901 C39-C38=1.5267 C39-C40=1.4992 C39-H78=1.0931 C39-H79=1.0972 C40-C39=1.4992 C40-N41=1.3186 C40-C49=1.4225 N41-C40=1.3186 N41-C42=1.3349 C42-N41=1.3349 C42-N43=1.2997 C42-H80=1.0840 N43-C42=1.2997 N43-C44=1.3563 C44-N43=1.3563 C44-C45=1.4065 C44-C49=1.4209 C45-C44=1.4065 C45-C46=1.3698 C45-H81=1.0787 C46-C45=1.3698 C46-C47=1.4014 C46-H82=1.0801 C47-C46=1.4014 C47-C48=1.3698 C47-H83=1.0803 C48-C47=1.3698 C48-C49=1.4077 C48-H84=1.0796 C49-C40=1.4225 C49-C44=1.4209 C49-C48=1.4077 C50-N3=1.4379 C50-C51=1.5378 C50-H85=1.1049 C50-H86=1.0923 C51-C50=1.5378 C51-C52=1.5365 C51-H87=1.0917 C51-H88=1.0931 C52-C51=1.5365 C52-C53=1.4992 C52-H89=1.0920 C52-H90=1.0892 C53-C52=1.4992 C53-N54=1.3171 C53-C62=1.4210 N54-C53=1.3171 N54-C55=1.3358 C55-N54=1.3358 C55-N56=1.3004 C55-H91=1.0841 N56-C55=1.3004 N56-C57=1.3525 C57-N56=1.3525 C57-C58=1.4086 C57-C62=1.4237 C58-C57=1.4086 C58-C59=1.3669 C58-H92=1.0780 C59-C58=1.3669 C59-C60=1.4038 C59-H93=1.0798 C60-C59=1.4038 C60-C61=1.3684 C60-H94=1.0803 C61-C60=1.3684 C61-C62=1.4101 C61-H95=1.0792 C62-C53=1.4210 C62-C57=1.4237 C62-C61=1.4101 H63-C24=1.1029 H64-C24=1.0980 H65-C25=1.0933 H66-C25=1.0925 H67-C26=1.0914 H68-C26=1.0911 H69-C29=1.0844 H70-C32=1.0788 H71-C33=1.0801 H72-C34=1.0802 H73-C35=1.0789 H74-C37=1.0951 H75-C37=1.1026 H76-C38=1.0926 H77-C38=1.0901 H78-C39=1.0931 H79-C39=1.0972 H80-C42=1.0840 H81-C45=1.0787 H82-C46=1.0801 H83-C47=1.0803 H84-C48=1.0796 H85-C50=1.1049 H86-C50=1.0923 H87-C51=1.0917 H88-C51=1.0931 H89-C52=1.0920 H90-C52=1.0892 H91-C55=1.0841 H92-C58=1.0780 H93-C59=1.0798 H94-C60=1.0803 H95-C61=1.0792 N96-Mo2=2.6611 N96-H97=1.0153 N96-H98=1.0146 N96-H99=1.0150 H97-N96=1.0153 H98-N96=1.0146 H99-N96=1.0150 N100-Mo2=1.8186 N100-N101=1.1468 N101-N100=1.1468 C H Rav=1.0911 sigma=0.0086 Rmin=1.0780 Rmax=1.1061 45 C C Rav=1.4459 sigma=0.0633 Rmin=1.3669 Rmax=1.5411 33 N H Rav=1.0150 sigma=0.0003 Rmin=1.0146 Rmax=1.0153 3 N C Rav=1.3795 sigma=0.0625 Rmin=1.2997 Rmax=1.4671 21 N N Rav=1.1468 sigma=0.0000 Rmin=1.1468 Rmax=1.1468 1 Mo N Rav=2.0827 sigma=0.2821 Rmin=1.8186 Rmax=2.6611 6 selected bond angles (degree) -------------------- C8-N1-Mo2=121.16 C24-N1-Mo2=124.57 C24-N1-C8=113.19 N3-Mo2-N1=104.99 N6-Mo2-N1= 78.10 N6-Mo2-N3= 81.04 N11-Mo2-N1=141.68 N11-Mo2-N3=100.89 N11-Mo2-N6= 78.58 N96-Mo2-N1= 74.01 N96-Mo2-N3=178.91 N96-Mo2-N6= 99.13 N96-Mo2-N11= 80.20 N100-Mo2-N1=101.17 N100-Mo2-N3= 97.48 N100-Mo2-N6=178.09 N100-Mo2-N11=102.93 N100-Mo2-N96= 82.33 C4-N3-Mo2=117.72 C50-N3-Mo2=129.20 C50-N3-C4=113.01 C5-C4-N3=108.55 H20-C4-N3=111.03 H20-C4-C5=108.89 H21-C4-N3=110.68 H21-C4-C5=110.31 H21-C4-H20=107.37 N6-C5-C4=109.16 H22-C5-C4=107.65 H22-C5-N6=108.24 H23-C5-C4=111.53 H23-C5-N6=111.33 H23-C5-H22=108.80 C5-N6-Mo2=105.94 C7-N6-Mo2=106.09 C7-N6-C5=111.40 C9-N6-Mo2=110.81 C9-N6-C5=111.28 C9-N6-C7=111.07 C8-C7-N6=109.60 H14-C7-N6=107.38 H14-C7-C8=109.11 H15-C7-N6=111.44 H15-C7-C8=110.57 H15-C7-H14=108.65 C7-C8-N1=108.73 H12-C8-N1=111.52 H12-C8-C7=109.43 H13-C8-N1=111.04 H13-C8-C7=110.28 H13-C8-H12=105.82 C10-C9-N6=108.15 H18-C9-N6=108.59 H18-C9-C10=107.77 H19-C9-N6=111.54 H19-C9-C10=112.04 H19-C9-H18=108.64 N11-C10-C9=106.78 H16-C10-C9=109.64 H16-C10-N11=112.25 H17-C10-C9=109.63 H17-C10-N11=110.73 H17-C10-H16=107.79 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=269.74 N3-Mo2-N1-C24= 77.06 N6-Mo2-N1-C8=346.96 N6-Mo2-N1-C24=154.28 N11-Mo2-N1-C8= 40.60 N11-Mo2-N1-C24=207.93 N96-Mo2-N1-C8= 90.19 N96-Mo2-N1-C24=257.52 N100-Mo2-N1-C8=168.77 N100-Mo2-N1-C24=336.09 C4-N3-Mo2-N1= 80.42 C4-N3-Mo2-N6= 5.39 C4-N3-Mo2-N11=288.94 C4-N3-Mo2-N96=103.99 C4-N3-Mo2-N100=184.16 C50-N3-Mo2-N1=263.67 C50-N3-Mo2-N6=188.63 C50-N3-Mo2-N11=112.19 C50-N3-Mo2-N96=287.23 C50-N3-Mo2-N100= 7.41 C5-C4-N3-Mo2=331.13 C5-C4-N3-C50=148.40 H20-C4-N3-Mo2=211.47 H20-C4-N3-C50= 28.74 H21-C4-N3-Mo2= 92.33 H21-C4-N3-C50=269.60 N6-C5-C4-N3= 45.52 N6-C5-C4-H20=166.51 N6-C5-C4-H21=284.10 H22-C5-C4-N3=288.25 H22-C5-C4-H20= 49.23 H22-C5-C4-H21=166.82 H23-C5-C4-N3=168.96 H23-C5-C4-H20=289.95 H23-C5-C4-H21= 47.53 C5-N6-Mo2-N1=272.41 C5-N6-Mo2-N3= 19.92 C5-N6-Mo2-N11=123.04 C5-N6-Mo2-N96=201.02 C5-N6-Mo2-N100=340.46 C7-N6-Mo2-N1= 30.93 C7-N6-Mo2-N3=138.44 C7-N6-Mo2-N11=241.56 C7-N6-Mo2-N96=319.53 C7-N6-Mo2-N100= 98.97 C9-N6-Mo2-N1=151.59 C9-N6-Mo2-N3=259.10 C9-N6-Mo2-N11= 2.22 C9-N6-Mo2-N96= 80.20 C9-N6-Mo2-N100=219.63 Mo2-N6-C5-C4=320.21 Mo2-N6-C5-H22= 77.11 Mo2-N6-C5-H23=196.65 C7-N6-C5-C4=205.27 C7-N6-C5-H22=322.18 C7-N6-C5-H23= 81.72 C9-N6-C5-C4= 80.73 C9-N6-C5-H22=197.63 C9-N6-C5-H23=317.17 C8-C7-N6-Mo2=316.84 C8-C7-N6-C5= 71.67 C8-C7-N6-C9=196.34 H14-C7-N6-Mo2= 75.23 H14-C7-N6-C5=190.07 H14-C7-N6-C9=314.73 H15-C7-N6-Mo2=194.11 H15-C7-N6-C5=308.95 H15-C7-N6-C9= 73.62 C7-C8-N1-Mo2=352.68 C7-C8-N1-C24=184.02 H12-C8-N1-Mo2=231.93 H12-C8-N1-C24= 63.27 H13-C8-N1-Mo2=114.18 H13-C8-N1-C24=305.52 N1-C8-C7-N6= 34.59 N1-C8-C7-H14=277.27 N1-C8-C7-H15=157.83 H12-C8-C7-N6=156.61 H12-C8-C7-H14= 39.29 H12-C8-C7-H15=279.85 H13-C8-C7-N6=272.62 H13-C8-C7-H14=155.30 H13-C8-C7-H15= 35.86 C10-C9-N6-Mo2=334.31 C10-C9-N6-C5=216.70 C10-C9-N6-C7= 91.97 H18-C9-N6-Mo2= 90.99 H18-C9-N6-C5=333.39 H18-C9-N6-C7=208.65 H19-C9-N6-Mo2=210.68 H19-C9-N6-C5= 93.07 H19-C9-N6-C7=328.34 N11-C10-C9-N6= 44.07 N11-C10-C9-H18=286.86 N11-C10-C9-H19=167.40 H16-C10-C9-N6=165.92 H16-C10-C9-H18= 48.70 H16-C10-C9-H19=289.25 H17-C10-C9-N6=284.07 H17-C10-C9-H18=166.85 H17-C10-C9-H19= 47.40 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 266 : : # atomic orbitals 265 : : # shells 155 : : # 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 -150.4445805 -0.150445E+03 0.742E-05 0.11 0.0 T 2 -150.4445805 0.582020E-09 0.167E-04 0.11 59.7 T 3 -150.4445805 -0.323155E-10 0.860E-05 0.11 115.7 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6836559 -18.6032 ... ... ... ... 132 2.0000 -0.3622554 -9.8575 133 2.0000 -0.3619292 -9.8486 134 2.0000 -0.3594583 -9.7814 135 2.0000 -0.3437148 -9.3530 136 2.0000 -0.3357725 -9.1368 137 1.9997 -0.3048812 -8.2962 138 0.8829 -0.2896788 -7.8826 (HOMO) 139 0.0917 -0.2855844 -7.7711 (LUMO) 140 0.0256 -0.2843069 -7.7364 141 0.0000 -0.2779833 -7.5643 142 -0.2493223 -6.7844 143 -0.2479495 -6.7470 ... ... ... 265 1.6810790 45.7445 ------------------------------------------------------------- HL-Gap 0.0040945 Eh 0.1114 eV Fermi-level -0.2925252 Eh -7.9600 eV SCC (total) 0 d, 0 h, 0 min, 0.163 sec SCC setup ... 0 min, 0.006 sec ( 3.514%) Dispersion ... 0 min, 0.003 sec ( 1.874%) classical contributions ... 0 min, 0.000 sec ( 0.137%) integral evaluation ... 0 min, 0.012 sec ( 7.426%) iterations ... 0 min, 0.085 sec ( 52.075%) molecular gradient ... 0 min, 0.055 sec ( 33.944%) printout ... 0 min, 0.002 sec ( 0.982%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -148.258856885707 Eh :: :: total w/o Gsasa/hb -148.210908037769 Eh :: :: gradient norm 0.000322629316 Eh/a0 :: :: HOMO-LUMO gap 0.111416242393 eV :: ::.................................................:: :: SCC energy -150.444580535183 Eh :: :: -> isotropic ES 0.153550894447 Eh :: :: -> anisotropic ES 0.024948040563 Eh :: :: -> anisotropic XC 0.117562636708 Eh :: :: -> dispersion -0.145343041361 Eh :: :: -> Gsolv -0.070496450809 Eh :: :: -> Gelec -0.022547602871 Eh :: :: -> Gsasa -0.052472727810 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.178222896293 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000135 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00032 estimated CPU time 65.12 min estimated wall time 5.43 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -13.73 -6.45 5.27 13.43 17.74 18.48 eigval : 21.78 27.54 31.62 34.43 41.37 47.28 eigval : 48.69 61.91 65.03 73.05 81.26 84.78 eigval : 97.05 102.44 115.99 128.30 129.63 138.24 eigval : 142.43 146.72 153.50 156.40 158.85 159.68 eigval : 161.23 166.38 171.13 180.00 191.94 196.08 eigval : 198.07 209.28 227.49 232.22 243.34 247.86 eigval : 263.79 277.74 284.15 296.81 298.52 305.41 eigval : 317.56 332.44 337.32 344.00 352.54 359.83 eigval : 370.78 376.73 386.35 389.58 399.48 403.81 eigval : 420.40 423.23 426.02 427.92 430.74 432.06 eigval : 441.25 446.80 468.09 483.04 486.76 494.11 eigval : 498.10 499.16 502.34 504.87 509.78 520.79 eigval : 536.06 540.23 547.09 548.23 568.96 572.25 eigval : 576.00 586.13 593.67 614.79 622.08 634.44 eigval : 648.50 657.91 714.86 717.39 728.71 744.17 eigval : 755.19 762.45 763.48 766.05 766.41 786.34 eigval : 804.09 805.18 805.96 806.84 815.94 829.13 eigval : 857.44 864.60 866.42 870.00 872.33 875.94 eigval : 879.61 882.23 890.66 892.25 896.30 898.00 eigval : 899.69 906.00 908.49 909.14 912.69 923.93 eigval : 924.02 924.58 925.96 956.79 958.57 967.15 eigval : 993.08 996.13 1003.08 1016.53 1018.98 1023.51 eigval : 1028.73 1035.84 1047.23 1061.11 1066.64 1069.63 eigval : 1071.26 1071.45 1073.18 1075.58 1079.96 1083.88 eigval : 1093.54 1098.64 1107.19 1109.08 1121.95 1138.78 eigval : 1140.61 1142.72 1145.48 1146.00 1154.93 1156.23 eigval : 1158.71 1162.70 1171.60 1178.88 1180.25 1183.50 eigval : 1186.20 1192.62 1194.59 1197.58 1199.97 1201.22 eigval : 1204.67 1219.46 1223.98 1234.51 1236.42 1236.76 eigval : 1239.74 1241.05 1241.71 1242.52 1247.35 1252.44 eigval : 1263.44 1277.55 1281.67 1283.39 1291.59 1292.28 eigval : 1298.58 1300.85 1304.56 1306.53 1307.26 1310.57 eigval : 1323.34 1325.38 1327.98 1329.19 1331.69 1332.86 eigval : 1337.54 1341.12 1344.92 1348.25 1349.30 1349.74 eigval : 1356.98 1359.96 1362.88 1377.29 1382.73 1388.04 eigval : 1413.45 1432.36 1438.29 1440.02 1443.33 1448.65 eigval : 1455.26 1455.76 1457.73 1460.43 1461.97 1463.42 eigval : 1464.36 1467.36 1473.25 1474.71 1477.40 1480.07 eigval : 1487.92 1489.39 1511.69 1517.45 1523.66 1527.88 eigval : 1535.30 1540.52 1549.07 1554.92 1561.49 1587.52 eigval : 1595.71 1602.20 2015.24 2759.31 2798.10 2803.41 eigval : 2814.11 2825.89 2834.76 2839.10 2866.01 2871.73 eigval : 2880.61 2893.88 2895.50 2901.95 2915.13 2930.30 eigval : 2952.40 2957.16 2959.70 2963.18 2967.38 2967.78 eigval : 2968.17 2970.45 2976.47 2978.88 2979.42 2982.36 eigval : 2998.20 2999.68 3005.04 3029.54 3032.57 3035.74 eigval : 3073.02 3075.45 3076.87 3080.21 3083.89 3085.72 eigval : 3088.82 3094.11 3096.43 3102.57 3104.79 3110.74 eigval : 3395.58 3431.06 3432.04 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6836555 -18.6032 ... ... ... ... 126 2.0000 -0.3967860 -10.7971 127 2.0000 -0.3964340 -10.7875 128 2.0000 -0.3954085 -10.7596 129 2.0000 -0.3946103 -10.7379 130 2.0000 -0.3919392 -10.6652 131 2.0000 -0.3678427 -10.0095 132 2.0000 -0.3622557 -9.8575 133 2.0000 -0.3619292 -9.8486 134 2.0000 -0.3594581 -9.7814 135 2.0000 -0.3437143 -9.3529 136 2.0000 -0.3357721 -9.1368 137 1.9997 -0.3048805 -8.2962 138 0.8829 -0.2896782 -7.8825 (HOMO) 139 0.0918 -0.2855847 -7.7712 (LUMO) 140 0.0257 -0.2843069 -7.7364 141 0.0000 -0.2779829 -7.5643 142 -0.2493226 -6.7844 143 -0.2479495 -6.7470 144 -0.2430532 -6.6138 145 -0.2107044 -5.7336 146 -0.2104676 -5.7271 147 -0.2084662 -5.6727 148 -0.2037615 -5.5446 149 -0.1915408 -5.2121 ... ... ... 265 1.6810797 45.7445 ------------------------------------------------------------- HL-Gap 0.0040935 Eh 0.1114 eV Fermi-level -0.2925248 Eh -7.9600 eV # Z covCN q C6AA α(0) 1 7 N 2.676 -0.279 27.196 7.745 2 42 Mo 5.497 0.323 375.483 39.854 3 7 N 2.675 -0.253 26.581 7.657 4 6 C 3.889 0.017 20.232 6.395 5 6 C 3.865 -0.004 20.615 6.457 6 7 N 3.545 -0.101 23.202 7.154 7 6 C 3.866 -0.004 20.611 6.456 8 6 C 3.847 0.027 20.084 6.375 9 6 C 3.816 -0.008 20.712 6.477 10 6 C 3.898 0.012 20.318 6.408 11 7 N 2.678 -0.258 26.703 7.675 12 1 H 0.922 0.021 2.716 2.578 13 1 H 0.922 0.025 2.659 2.550 14 1 H 0.924 0.066 2.128 2.282 15 1 H 0.923 0.049 2.333 2.389 16 1 H 0.924 0.045 2.383 2.414 17 1 H 0.923 0.040 2.450 2.448 18 1 H 0.924 0.069 2.092 2.262 19 1 H 0.924 0.051 2.310 2.377 20 1 H 0.923 0.039 2.463 2.454 21 1 H 0.923 0.036 2.507 2.476 22 1 H 0.924 0.071 2.076 2.253 23 1 H 0.923 0.048 2.347 2.396 24 6 C 3.818 0.027 20.102 6.381 25 6 C 3.802 -0.058 21.622 6.620 26 6 C 3.809 -0.072 21.878 6.658 27 6 C 2.959 0.114 25.492 8.281 28 7 N 1.838 -0.295 28.486 7.909 29 6 C 2.898 0.155 24.645 8.140 30 7 N 1.837 -0.295 28.501 7.912 31 6 C 2.990 0.102 25.726 8.320 32 6 C 2.918 -0.047 29.160 8.855 33 6 C 2.916 -0.026 28.657 8.778 34 6 C 2.916 -0.031 28.776 8.796 35 6 C 2.914 -0.040 28.999 8.830 36 6 C 2.976 -0.021 28.537 8.763 37 6 C 3.813 0.014 20.329 6.418 38 6 C 3.801 -0.066 21.761 6.642 39 6 C 3.809 -0.082 22.048 6.684 40 6 C 2.960 0.135 25.047 8.209 41 7 N 1.837 -0.300 28.617 7.928 42 6 C 2.904 0.164 24.458 8.109 43 7 N 1.837 -0.304 28.720 7.942 44 6 C 2.995 0.112 25.511 8.285 45 6 C 2.919 -0.046 29.152 8.854 46 6 C 2.917 -0.028 28.691 8.784 47 6 C 2.916 -0.032 28.786 8.798 48 6 C 2.915 -0.043 29.061 8.840 49 6 C 2.977 -0.010 28.269 8.721 50 6 C 3.796 0.010 20.406 6.432 51 6 C 3.801 -0.057 21.593 6.616 52 6 C 3.810 -0.076 21.947 6.668 53 6 C 2.959 0.120 25.364 8.261 54 7 N 1.840 -0.288 28.319 7.886 55 6 C 2.901 0.163 24.492 8.114 56 7 N 1.837 -0.286 28.258 7.878 57 6 C 2.994 0.114 25.478 8.280 58 6 C 2.919 -0.038 28.940 8.822 59 6 C 2.916 -0.023 28.577 8.766 60 6 C 2.916 -0.030 28.755 8.793 61 6 C 2.914 -0.039 28.980 8.828 62 6 C 2.977 -0.020 28.503 8.757 63 1 H 0.923 0.016 2.790 2.612 64 1 H 0.923 0.045 2.388 2.417 65 1 H 0.924 0.061 2.191 2.315 66 1 H 0.924 0.041 2.439 2.442 67 1 H 0.924 0.054 2.274 2.358 68 1 H 0.924 0.054 2.266 2.354 69 1 H 0.925 0.024 2.669 2.555 70 1 H 0.926 0.049 2.336 2.390 71 1 H 0.926 0.045 2.378 2.411 72 1 H 0.926 0.045 2.388 2.417 73 1 H 0.926 0.044 2.396 2.420 74 1 H 0.924 0.071 2.073 2.251 75 1 H 0.923 0.030 2.589 2.516 76 1 H 0.924 0.045 2.384 2.415 77 1 H 0.925 0.051 2.304 2.374 78 1 H 0.924 0.049 2.330 2.387 79 1 H 0.924 0.091 1.867 2.137 80 1 H 0.925 0.017 2.771 2.603 81 1 H 0.926 0.050 2.326 2.385 82 1 H 0.926 0.048 2.350 2.397 83 1 H 0.926 0.045 2.380 2.412 84 1 H 0.926 0.032 2.557 2.501 85 1 H 0.922 0.024 2.671 2.556 86 1 H 0.924 0.068 2.103 2.268 87 1 H 0.924 0.050 2.322 2.383 88 1 H 0.924 0.033 2.543 2.494 89 1 H 0.924 0.062 2.176 2.307 90 1 H 0.925 0.054 2.269 2.356 91 1 H 0.925 0.028 2.618 2.530 92 1 H 0.926 0.056 2.251 2.346 93 1 H 0.926 0.052 2.298 2.371 94 1 H 0.926 0.049 2.331 2.388 95 1 H 0.926 0.047 2.360 2.402 96 7 N 2.924 -0.362 29.316 8.042 97 1 H 0.860 0.181 1.207 1.721 98 1 H 0.860 0.183 1.198 1.715 99 1 H 0.860 0.183 1.195 1.712 100 7 N 1.837 -0.035 22.631 7.050 101 7 N 1.039 -0.291 26.744 7.409 Mol. C6AA /au·bohr⁶ : 124667.313700 Mol. C8AA /au·bohr⁸ : 3301821.750323 Mol. α(0) /au : 557.209585 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 3.226 -- 8 C 1.014 24 C 1.011 2 Mo 0.985 2 42 Mo 6.348 -- 100 N 1.213 3 N 1.093 11 N 0.998 1 N 0.985 101 N 0.491 6 N 0.368 96 N 0.254 3 7 N 3.328 -- 2 Mo 1.093 50 C 1.016 4 C 1.001 4 6 C 3.992 -- 3 N 1.001 5 C 0.987 20 H 0.961 21 H 0.945 5 6 C 3.974 -- 4 C 0.987 6 N 0.972 23 H 0.966 22 H 0.951 6 7 N 3.437 -- 7 C 0.981 9 C 0.975 5 C 0.972 2 Mo 0.368 7 6 C 3.977 -- 8 C 0.986 6 N 0.981 15 H 0.965 14 H 0.954 8 6 C 3.993 -- 1 N 1.014 7 C 0.986 12 H 0.955 13 H 0.950 9 6 C 3.965 -- 6 N 0.975 10 C 0.974 19 H 0.966 18 H 0.957 10 6 C 3.992 -- 11 N 1.014 9 C 0.974 16 H 0.963 17 H 0.945 11 7 N 3.230 -- 37 C 1.017 10 C 1.014 2 Mo 0.998 12 1 H 0.997 -- 8 C 0.955 13 1 H 0.998 -- 8 C 0.950 14 1 H 0.995 -- 7 C 0.954 15 1 H 0.996 -- 7 C 0.965 16 1 H 0.997 -- 10 C 0.963 17 1 H 0.996 -- 10 C 0.945 18 1 H 0.995 -- 9 C 0.957 19 1 H 0.996 -- 9 C 0.966 20 1 H 0.998 -- 4 C 0.961 21 1 H 0.998 -- 4 C 0.945 22 1 H 0.995 -- 5 C 0.951 23 1 H 0.997 -- 5 C 0.966 24 6 C 3.986 -- 1 N 1.011 25 C 0.982 63 H 0.960 64 H 0.941 25 6 C 3.986 -- 24 C 0.982 26 C 0.980 66 H 0.970 65 H 0.952 26 6 C 3.995 -- 27 C 1.017 25 C 0.980 68 H 0.972 67 H 0.960 27 6 C 3.912 -- 28 N 1.463 36 C 1.242 26 C 1.017 28 7 N 3.029 -- 27 C 1.463 29 C 1.337 29 6 C 3.958 -- 30 N 1.522 28 N 1.337 69 H 0.957 30 7 N 3.012 -- 29 C 1.522 31 C 1.260 31 6 C 3.974 -- 32 C 1.283 30 N 1.260 36 C 1.243 32 6 C 3.965 -- 33 C 1.533 31 C 1.283 70 H 0.968 35 C 0.110 33 6 C 3.971 -- 32 C 1.533 34 C 1.336 71 H 0.970 34 6 C 3.982 -- 35 C 1.536 33 C 1.336 72 H 0.970 35 6 C 3.960 -- 34 C 1.536 36 C 1.285 73 H 0.964 32 C 0.110 36 6 C 3.990 -- 35 C 1.285 31 C 1.243 27 C 1.242 37 6 C 3.981 -- 11 N 1.017 38 C 0.977 75 H 0.955 74 H 0.928 38 6 C 3.984 -- 39 C 1.007 37 C 0.977 76 H 0.974 77 H 0.973 39 6 C 3.994 -- 40 C 1.018 38 C 1.007 78 H 0.958 79 H 0.908 40 6 C 3.942 -- 41 N 1.463 49 C 1.233 39 C 1.018 41 7 N 3.032 -- 40 C 1.463 42 C 1.327 42 6 C 3.968 -- 43 N 1.536 41 N 1.327 80 H 0.954 43 7 N 3.023 -- 42 C 1.536 44 C 1.253 44 6 C 3.971 -- 45 C 1.284 43 N 1.253 49 C 1.247 45 6 C 3.975 -- 46 C 1.536 44 C 1.284 81 H 0.967 48 C 0.112 46 6 C 3.974 -- 45 C 1.536 47 C 1.334 82 H 0.970 47 6 C 3.987 -- 48 C 1.541 46 C 1.334 83 H 0.970 48 6 C 3.970 -- 47 C 1.541 49 C 1.287 84 H 0.966 45 C 0.112 49 6 C 3.989 -- 48 C 1.287 44 C 1.247 40 C 1.233 50 6 C 3.987 -- 3 N 1.016 51 C 0.984 85 H 0.954 86 H 0.939 51 6 C 3.990 -- 50 C 0.984 52 C 0.979 87 H 0.972 88 H 0.971 52 6 C 3.993 -- 53 C 1.015 51 C 0.979 90 H 0.967 89 H 0.964 53 6 C 3.952 -- 54 N 1.481 62 C 1.248 52 C 1.015 54 7 N 3.045 -- 53 C 1.481 55 C 1.327 55 6 C 3.967 -- 56 N 1.535 54 N 1.327 91 H 0.956 56 7 N 3.044 -- 55 C 1.535 57 C 1.270 57 6 C 3.976 -- 58 C 1.272 56 N 1.270 62 C 1.241 58 6 C 3.983 -- 59 C 1.553 57 C 1.272 92 H 0.967 61 C 0.117 59 6 C 3.984 -- 58 C 1.553 60 C 1.322 93 H 0.969 60 6 C 3.988 -- 61 C 1.551 59 C 1.322 94 H 0.969 61 6 C 3.983 -- 60 C 1.551 62 C 1.280 95 H 0.963 58 C 0.117 62 6 C 3.990 -- 61 C 1.280 53 C 1.248 57 C 1.241 63 1 H 0.995 -- 24 C 0.960 64 1 H 0.997 -- 24 C 0.941 65 1 H 0.995 -- 25 C 0.952 66 1 H 0.998 -- 25 C 0.970 67 1 H 0.995 -- 26 C 0.960 68 1 H 0.996 -- 26 C 0.972 69 1 H 0.999 -- 29 C 0.957 70 1 H 0.997 -- 32 C 0.968 71 1 H 0.997 -- 33 C 0.970 72 1 H 0.997 -- 34 C 0.970 73 1 H 0.998 -- 35 C 0.964 74 1 H 0.993 -- 37 C 0.928 75 1 H 0.997 -- 37 C 0.955 76 1 H 0.997 -- 38 C 0.974 77 1 H 0.996 -- 38 C 0.973 78 1 H 0.997 -- 39 C 0.958 79 1 H 0.990 -- 39 C 0.908 80 1 H 0.999 -- 42 C 0.954 81 1 H 0.997 -- 45 C 0.967 82 1 H 0.997 -- 46 C 0.970 83 1 H 0.997 -- 47 C 0.970 84 1 H 0.999 -- 48 C 0.966 85 1 H 0.999 -- 50 C 0.954 86 1 H 0.994 -- 50 C 0.939 87 1 H 0.996 -- 51 C 0.972 88 1 H 0.999 -- 51 C 0.971 89 1 H 0.994 -- 52 C 0.964 90 1 H 0.996 -- 52 C 0.967 91 1 H 0.999 -- 55 C 0.956 92 1 H 0.996 -- 58 C 0.967 93 1 H 0.996 -- 59 C 0.969 94 1 H 0.997 -- 60 C 0.969 95 1 H 0.998 -- 61 C 0.963 96 7 N 3.185 -- 97 H 0.955 99 H 0.952 98 H 0.947 2 Mo 0.254 97 1 H 0.967 -- 96 N 0.955 98 1 H 0.966 -- 96 N 0.947 99 1 H 0.966 -- 96 N 0.952 100 7 N 3.479 -- 101 N 2.168 2 Mo 1.213 101 7 N 2.727 -- 100 N 2.168 2 Mo 0.491 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 4.565 0.676 2.853 full: 5.443 0.443 2.998 15.835 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -109.022 41.991 27.210 14.521 1.937 81.813 q+dip: -129.900 51.532 32.554 20.914 -4.772 97.346 full: -128.656 57.146 35.931 20.334 -3.982 92.725 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 794.8467864 center of mass at/Å : -5.7698858 3.2017661 4.1361126 moments of inertia/u·Å² : 0.7194184E+04 0.1478359E+05 0.1606667E+05 rotational constants/cm⁻¹ : 0.2343231E-02 0.1140293E-02 0.1049230E-02 * 104 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9450065 (max) 2 42 Mo 3 7 N 1.9361005 3 7 N 4 6 C 1.4492112 4 6 C 5 6 C 1.5284025 5 6 C 6 7 N 1.4654491 6 7 N 7 6 C 1.4611216 1 7 N 8 6 C 1.4417713 7 6 C 8 6 C 1.5318829 6 7 N 9 6 C 1.4671018 9 6 C 10 6 C 1.5377696 2 42 Mo 11 7 N 1.9405826 10 6 C 11 7 N 1.4417607 8 6 C 12 1 H 1.1060500 8 6 C 13 1 H 1.1051231 7 6 C 14 1 H 1.0934500 7 6 C 15 1 H 1.1006198 10 6 C 16 1 H 1.0975519 10 6 C 17 1 H 1.1007124 9 6 C 18 1 H 1.0928896 9 6 C 19 1 H 1.0978014 4 6 C 20 1 H 1.0999714 4 6 C 21 1 H 1.1033824 5 6 C 22 1 H 1.0920247 5 6 C 23 1 H 1.0993827 1 7 N 24 6 C 1.4406983 24 6 C 25 6 C 1.5369528 25 6 C 26 6 C 1.5343687 27 6 C 28 7 N 1.3200761 28 7 N 29 6 C 1.3342356 29 6 C 30 7 N 1.3034667 30 7 N 31 6 C 1.3554624 31 6 C 32 6 C 1.4074323 32 6 C 33 6 C 1.3706314 33 6 C 34 6 C 1.4013582 34 6 C 35 6 C 1.3707377 27 6 C 36 6 C 1.4224483 31 6 C 36 6 C 1.4234183 35 6 C 36 6 C 1.4093298 11 7 N 37 6 C 1.4368933 37 6 C 38 6 C 1.5411121 38 6 C 39 6 C 1.5267323 40 6 C 41 7 N 1.3185932 41 7 N 42 6 C 1.3348508 42 6 C 43 7 N 1.2996916 43 7 N 44 6 C 1.3563140 44 6 C 45 6 C 1.4065468 45 6 C 46 6 C 1.3698340 46 6 C 47 6 C 1.4014466 47 6 C 48 6 C 1.3697897 40 6 C 49 6 C 1.4225017 44 6 C 49 6 C 1.4209409 48 6 C 49 6 C 1.4077068 3 7 N 50 6 C 1.4379287 50 6 C 51 6 C 1.5378103 51 6 C 52 6 C 1.5365011 53 6 C 54 7 N 1.3170927 54 7 N 55 6 C 1.3358161 55 6 C 56 7 N 1.3004244 56 7 N 57 6 C 1.3525111 57 6 C 58 6 C 1.4085884 58 6 C 59 6 C 1.3669210 59 6 C 60 6 C 1.4037970 60 6 C 61 6 C 1.3684448 53 6 C 62 6 C 1.4210012 57 6 C 62 6 C 1.4236857 61 6 C 62 6 C 1.4100674 24 6 C 63 1 H 1.1028816 24 6 C 64 1 H 1.0980484 25 6 C 65 1 H 1.0933161 25 6 C 66 1 H 1.0925318 26 6 C 67 1 H 1.0914492 26 6 C 68 1 H 1.0910715 29 6 C 69 1 H 1.0844271 32 6 C 70 1 H 1.0788452 33 6 C 71 1 H 1.0800819 34 6 C 72 1 H 1.0802008 35 6 C 73 1 H 1.0789401 37 6 C 74 1 H 1.0950884 37 6 C 75 1 H 1.1026137 38 6 C 76 1 H 1.0926375 38 6 C 77 1 H 1.0900764 39 6 C 78 1 H 1.0930923 39 6 C 79 1 H 1.0972383 42 6 C 80 1 H 1.0840125 45 6 C 81 1 H 1.0786819 46 6 C 82 1 H 1.0800647 47 6 C 83 1 H 1.0802948 48 6 C 84 1 H 1.0796200 50 6 C 85 1 H 1.1049314 50 6 C 86 1 H 1.0922827 51 6 C 87 1 H 1.0917332 51 6 C 88 1 H 1.0931394 52 6 C 89 1 H 1.0919667 52 6 C 90 1 H 1.0892377 55 6 C 91 1 H 1.0840749 58 6 C 92 1 H 1.0780221 59 6 C 93 1 H 1.0797633 60 6 C 94 1 H 1.0803250 61 6 C 95 1 H 1.0792491 96 7 N 97 1 H 1.0153459 96 7 N 98 1 H 1.0146016 (min) 96 7 N 99 1 H 1.0149834 2 42 Mo 100 7 N 1.8185644 100 7 N 101 7 N 1.1467845 * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 45 1.0910867 1.1060500 1.0780221 6 C 6 C 30 1.4406054 1.5411121 1.3669210 1 H 7 N 3 1.0149770 1.0153459 1.0146016 6 C 7 N 21 1.3795462 1.4671018 1.2996916 7 N 7 N 1 1.1467845 1.1467845 1.1467845 7 N 42 Mo 4 1.9100635 1.9450065 1.8185644 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -13.73 -6.45 5.27 13.43 17.74 18.48 eigval : 21.78 27.54 31.62 34.43 41.37 47.28 eigval : 48.69 61.91 65.03 73.05 81.26 84.78 eigval : 97.05 102.44 115.99 128.30 129.63 138.24 eigval : 142.43 146.72 153.50 156.40 158.85 159.68 eigval : 161.23 166.38 171.13 180.00 191.94 196.08 eigval : 198.07 209.28 227.49 232.22 243.34 247.86 eigval : 263.79 277.74 284.15 296.81 298.52 305.41 eigval : 317.56 332.44 337.32 344.00 352.54 359.83 eigval : 370.78 376.73 386.35 389.58 399.48 403.81 eigval : 420.40 423.23 426.02 427.92 430.74 432.06 eigval : 441.25 446.80 468.09 483.04 486.76 494.11 eigval : 498.10 499.16 502.34 504.87 509.78 520.79 eigval : 536.06 540.23 547.09 548.23 568.96 572.25 eigval : 576.00 586.13 593.67 614.79 622.08 634.44 eigval : 648.50 657.91 714.86 717.39 728.71 744.17 eigval : 755.19 762.45 763.48 766.05 766.41 786.34 eigval : 804.09 805.18 805.96 806.84 815.94 829.13 eigval : 857.44 864.60 866.42 870.00 872.33 875.94 eigval : 879.61 882.23 890.66 892.25 896.30 898.00 eigval : 899.69 906.00 908.49 909.14 912.69 923.93 eigval : 924.02 924.58 925.96 956.79 958.57 967.15 eigval : 993.08 996.13 1003.08 1016.53 1018.98 1023.51 eigval : 1028.73 1035.84 1047.23 1061.11 1066.64 1069.63 eigval : 1071.26 1071.45 1073.18 1075.58 1079.96 1083.88 eigval : 1093.54 1098.64 1107.19 1109.08 1121.95 1138.78 eigval : 1140.61 1142.72 1145.48 1146.00 1154.93 1156.23 eigval : 1158.71 1162.70 1171.60 1178.88 1180.25 1183.50 eigval : 1186.20 1192.62 1194.59 1197.58 1199.97 1201.22 eigval : 1204.67 1219.46 1223.98 1234.51 1236.42 1236.76 eigval : 1239.74 1241.05 1241.71 1242.52 1247.35 1252.44 eigval : 1263.44 1277.55 1281.67 1283.39 1291.59 1292.28 eigval : 1298.58 1300.85 1304.56 1306.53 1307.26 1310.57 eigval : 1323.34 1325.38 1327.98 1329.19 1331.69 1332.86 eigval : 1337.54 1341.12 1344.92 1348.25 1349.30 1349.74 eigval : 1356.98 1359.96 1362.88 1377.29 1382.73 1388.04 eigval : 1413.45 1432.36 1438.29 1440.02 1443.33 1448.65 eigval : 1455.26 1455.76 1457.73 1460.43 1461.97 1463.42 eigval : 1464.36 1467.36 1473.25 1474.71 1477.40 1480.07 eigval : 1487.92 1489.39 1511.69 1517.45 1523.66 1527.88 eigval : 1535.30 1540.52 1549.07 1554.92 1561.49 1587.52 eigval : 1595.71 1602.20 2015.24 2759.31 2798.10 2803.41 eigval : 2814.11 2825.89 2834.76 2839.10 2866.01 2871.73 eigval : 2880.61 2893.88 2895.50 2901.95 2915.13 2930.30 eigval : 2952.40 2957.16 2959.70 2963.18 2967.38 2967.78 eigval : 2968.17 2970.45 2976.47 2978.88 2979.42 2982.36 eigval : 2998.20 2999.68 3005.04 3029.54 3032.57 3035.74 eigval : 3073.02 3075.45 3076.87 3080.21 3083.89 3085.72 eigval : 3088.82 3094.11 3096.43 3102.57 3104.79 3110.74 eigval : 3395.58 3431.06 3432.04 reduced masses (amu) 1: 17.77 2: 18.97 3: 14.04 4: 23.94 5: 12.43 6: 18.70 7: 13.29 8: 14.88 9: 12.02 10: 12.83 11: 11.50 12: 14.41 13: 11.83 14: 13.33 15: 13.01 16: 12.58 17: 16.58 18: 13.75 19: 12.25 20: 13.46 21: 15.93 22: 14.04 23: 17.69 24: 11.81 25: 11.83 26: 18.05 27: 13.85 28: 13.09 29: 12.90 30: 10.13 31: 10.86 32: 11.29 33: 14.61 34: 11.36 35: 10.37 36: 8.68 37: 10.32 38: 10.91 39: 10.26 40: 12.11 41: 10.51 42: 13.48 43: 13.93 44: 12.44 45: 11.89 46: 15.89 47: 15.66 48: 19.68 49: 11.83 50: 21.71 51: 8.91 52: 10.39 53: 20.04 54: 17.80 55: 9.25 56: 6.02 57: 9.27 58: 10.39 59: 10.85 60: 12.26 61: 9.16 62: 11.25 63: 13.99 64: 11.61 65: 12.31 66: 9.93 67: 13.73 68: 10.25 69: 10.34 70: 10.29 71: 9.97 72: 10.87 73: 9.84 74: 10.36 75: 9.39 76: 10.98 77: 10.89 78: 11.31 79: 12.13 80: 12.03 81: 16.08 82: 17.39 83: 11.66 84: 10.48 85: 12.33 86: 12.04 87: 11.63 88: 14.29 89: 10.61 90: 10.31 91: 10.24 92: 32.93 93: 14.96 94: 10.81 95: 11.23 96: 11.29 97: 10.12 98: 10.82 99: 10.04 100: 9.89 101: 9.56 102: 10.20 103: 11.19 104: 9.58 105: 7.25 106: 4.11 107: 4.35 108: 6.46 109: 10.28 110: 11.36 111: 11.39 112: 5.37 113: 4.45 114: 6.62 115: 5.50 116: 5.43 117: 4.66 118: 3.67 119: 3.94 120: 7.69 121: 7.87 122: 10.13 123: 9.59 124: 9.93 125: 4.71 126: 4.93 127: 5.87 128: 4.05 129: 4.01 130: 8.20 131: 3.92 132: 3.75 133: 6.46 134: 5.01 135: 3.39 136: 8.09 137: 7.60 138: 7.91 139: 7.78 140: 8.09 141: 8.40 142: 8.35 143: 8.41 144: 9.31 145: 7.56 146: 7.70 147: 8.16 148: 8.43 149: 7.69 150: 7.37 151: 7.11 152: 7.05 153: 7.25 154: 8.30 155: 8.21 156: 8.14 157: 7.57 158: 7.71 159: 8.39 160: 6.21 161: 6.79 162: 4.12 163: 6.61 164: 5.67 165: 6.30 166: 5.61 167: 3.44 168: 4.98 169: 6.44 170: 6.77 171: 7.50 172: 2.82 173: 3.08 174: 2.53 175: 4.98 176: 7.26 177: 7.59 178: 8.32 179: 7.64 180: 8.75 181: 5.61 182: 5.08 183: 4.22 184: 5.12 185: 4.88 186: 4.46 187: 4.94 188: 4.88 189: 4.71 190: 5.09 191: 5.23 192: 4.92 193: 3.66 194: 3.18 195: 7.63 196: 3.46 197: 5.03 198: 4.44 199: 8.38 200: 4.11 201: 6.99 202: 3.85 203: 6.87 204: 5.83 205: 6.85 206: 4.43 207: 6.33 208: 6.54 209: 6.19 210: 5.71 211: 7.79 212: 4.15 213: 4.22 214: 6.05 215: 4.14 216: 7.25 217: 9.56 218: 8.78 219: 9.73 220: 10.37 221: 10.40 222: 10.58 223: 2.83 224: 9.81 225: 9.58 226: 9.09 227: 2.43 228: 2.01 229: 5.53 230: 2.71 231: 2.42 232: 2.20 233: 4.95 234: 2.25 235: 2.25 236: 3.23 237: 7.39 238: 3.21 239: 4.55 240: 4.68 241: 6.10 242: 4.78 243: 1.91 244: 11.45 245: 11.49 246: 11.57 247: 9.62 248: 3.95 249: 11.93 250: 12.04 251: 1.82 252: 11.47 253: 11.49 254: 11.47 255: 13.99 256: 1.94 257: 1.69 258: 1.82 259: 1.43 260: 1.71 261: 1.74 262: 1.78 263: 1.74 264: 1.58 265: 1.72 266: 1.66 267: 1.73 268: 1.64 269: 1.76 270: 1.71 271: 1.69 272: 1.71 273: 1.88 274: 1.99 275: 1.63 276: 1.63 277: 1.76 278: 1.62 279: 1.77 280: 1.72 281: 1.73 282: 1.77 283: 1.70 284: 1.68 285: 1.67 286: 1.77 287: 1.77 288: 1.76 289: 1.76 290: 1.77 291: 1.76 292: 1.81 293: 1.83 294: 1.82 295: 1.88 296: 1.88 297: 1.86 298: 1.87 299: 1.87 300: 1.87 301: 1.25 302: 2.04 303: 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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 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo inverting freq 1 13.725235589648674 inverting freq 2 6.4479301106947871 ................................................... : SETUP : :.................................................: : # frequencies 297 : : # imaginary freq. 0 : : linear? false : : only rotor calc. false : : symmetry c1 : : rotational number 1 : : scaling factor 1.0000000 : : rotor cutoff 50.0000000 cm⁻¹ : : imag. cutoff -20.0000000 cm⁻¹ : :.................................................: mode ω/cm⁻¹ T·S(HO)/kcal·mol⁻¹ T·S(FR)/kcal·mol⁻¹ T·S(vib) ------------------------------------------------------------------------ 1 13.73 -2.20093 ( 0.56%) -1.43950 ( 99.44%) -1.44380 2 6.45 -2.64845 ( 0.03%) -1.66327 ( 99.97%) -1.66354 3 5.27 -2.76844 ( 0.01%) -1.72326 ( 99.99%) -1.72338 4 13.43 -2.21393 ( 0.52%) -1.44600 ( 99.48%) -1.44998 5 17.74 -2.04910 ( 1.56%) -1.36356 ( 98.44%) -1.37424 6 18.48 -2.02481 ( 1.83%) -1.35140 ( 98.17%) -1.36374 7 21.78 -1.92764 ( 3.47%) -1.30278 ( 96.53%) -1.32448 8 27.54 -1.78868 ( 8.43%) -1.23322 ( 91.57%) -1.28003 9 31.62 -1.70689 ( 13.79%) -1.19226 ( 86.21%) -1.26324 10 34.43 -1.65653 ( 18.36%) -1.16703 ( 81.64%) -1.25692 11 41.37 -1.54811 ( 31.91%) -1.11267 ( 68.09%) -1.25162 12 47.28 -1.46930 ( 44.43%) -1.07312 ( 55.57%) -1.24913 13 48.69 -1.45197 ( 47.34%) -1.06442 ( 52.66%) -1.24790 14 61.91 -1.31045 ( 70.16%) -0.99323 ( 29.84%) -1.21578 15 65.03 -1.28160 ( 74.10%) -0.97870 ( 25.90%) -1.20314 16 73.05 -1.21333 ( 82.00%) -0.94425 ( 18.00%) -1.16489 17 81.26 -1.15090 ( 87.46%) -0.91267 ( 12.54%) -1.12104 18 84.78 -1.12611 ( 89.21%) -0.90011 ( 10.79%) -1.10172 19 97.05 -1.04732 ( 93.42%) -0.86008 ( 6.58%) -1.03499 20 102.44 -1.01592 ( 94.63%) -0.84408 ( 5.37%) -1.00669 21 115.99 -0.94399 ( 96.66%) -0.80727 ( 3.34%) -0.93943 22 128.30 -0.88592 ( 97.75%) -0.77739 ( 2.25%) -0.88348 23 129.63 -0.87998 ( 97.83%) -0.77432 ( 2.17%) -0.87769 24 138.24 -0.84321 ( 98.32%) -0.75529 ( 1.68%) -0.84173 25 142.43 -0.82615 ( 98.50%) -0.74643 ( 1.50%) -0.82496 26 146.72 -0.80929 ( 98.67%) -0.73765 ( 1.33%) -0.80834 27 153.50 -0.78366 ( 98.89%) -0.72426 ( 1.11%) -0.78300 28 156.40 -0.77305 ( 98.97%) -0.71871 ( 1.03%) -0.77249 29 158.85 -0.76428 ( 99.03%) -0.71411 ( 0.97%) -0.76380 30 159.68 -0.76134 ( 99.05%) -0.71256 ( 0.95%) -0.76087 31 161.23 -0.75589 ( 99.08%) -0.70970 ( 0.92%) -0.75547 32 166.38 -0.73821 ( 99.19%) -0.70039 ( 0.81%) -0.73791 33 171.13 -0.72242 ( 99.28%) -0.69205 ( 0.72%) -0.72220 34 180.00 -0.69420 ( 99.41%) -0.67707 ( 0.59%) -0.69410 35 191.94 -0.65861 ( 99.54%) -0.65805 ( 0.46%) -0.65861 36 196.08 -0.64684 ( 99.58%) -0.65173 ( 0.42%) -0.64686 37 198.07 -0.64130 ( 99.60%) -0.64874 ( 0.40%) -0.64133 38 209.28 -0.61118 ( 99.68%) -0.63243 ( 0.32%) -0.61125 39 227.49 -0.56610 ( 99.77%) -0.60772 ( 0.23%) -0.56619 40 232.22 -0.55507 ( 99.79%) -0.60162 ( 0.21%) -0.55517 41 243.34 -0.53021 ( 99.82%) -0.58777 ( 0.18%) -0.53031 42 247.86 -0.52050 ( 99.83%) -0.58231 ( 0.17%) -0.52060 43 263.79 -0.48793 ( 99.87%) -0.56385 ( 0.13%) -0.48803 44 277.74 -0.46140 ( 99.90%) -0.54860 ( 0.10%) -0.46150 45 284.15 -0.44977 ( 99.90%) -0.54183 ( 0.10%) -0.44986 46 296.81 -0.42780 ( 99.92%) -0.52892 ( 0.08%) -0.42788 47 298.52 -0.42492 ( 99.92%) -0.52722 ( 0.08%) -0.42500 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.685E+26 30262.106 179.026 193.310 ROT 0.999E+08 888.752 2.981 39.585 INT 0.684E+34 31150.858 182.007 232.895 TR 0.217E+29 1481.254 4.968 45.876 TOT 32632.1121 186.9753 278.7710 1166.3780 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.520026E-01 0.863991E+00 0.132453E+00 0.731537E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -147.527319470285 Eh :: ::.................................................:: :: total energy -148.258856888612 Eh :: :: zero point energy 0.811987950907 Eh :: :: G(RRHO) w/o ZPVE -0.080450532580 Eh :: :: G(RRHO) contrib. 0.731537418327 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: imag cut-off (cm-1) : 5.00 found 2 significant imaginary frequencies writing imag mode distorted coords to xtbhess.xyz for further optimization. optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -148.258856888612 Eh | | TOTAL ENTHALPY -147.394866356994 Eh | | TOTAL FREE ENERGY -147.527319470285 Eh | | GRADIENT NORM 0.000324727520 Eh/α | | HOMO-LUMO GAP 0.111389378129 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:36:29.946 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 51.561 sec * cpu-time: 0 d, 0 h, 9 min, 43.173 sec * ratio c/w: 11.310 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 1.083 sec * cpu-time: 0 d, 0 h, 0 min, 10.765 sec * ratio c/w: 9.936 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 23.178 sec * cpu-time: 0 d, 0 h, 4 min, 14.137 sec * ratio c/w: 10.965 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 26.960 sec * cpu-time: 0 d, 0 h, 5 min, 15.326 sec * ratio c/w: 11.696 speedup