----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 12:33:59.292 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 0 --ohess -- orca.xyz hostname : node309 coordinate file : orca.xyz omp threads : 12 molecular fragmentation (1/2 indicates fragments): 111111111111111121111111111111111111111111111111111111111111111111111112 22 # atoms in fragment 1/2: 70 4 fragment masses (1/2) : 868.24 30.03 CMA distance (Bohr) : 10.825 constraining FC (au) : 0.0500 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 236 : : # atomic orbitals 232 : : # shells 124 : : # electrons 238 : : 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 -131.4829736 -0.131483E+03 0.765E+00 1.00 0.0 T 2 -130.4891859 0.993788E+00 0.941E+00 1.69 1.0 T 3 -133.0029641 -0.251378E+01 0.355E+00 0.99 1.0 T 4 -133.0390743 -0.361102E-01 0.325E+00 0.79 1.0 T 5 -133.0756208 -0.365465E-01 0.172E+00 1.17 1.0 T 6 -133.1020607 -0.264399E-01 0.156E+00 1.13 1.0 T 7 -133.1032144 -0.115364E-02 0.470E-01 0.99 1.0 T 8 -133.1066820 -0.346760E-02 0.339E-01 1.08 1.0 T 9 -133.1079295 -0.124753E-02 0.225E-01 1.07 1.0 T 10 -133.1081136 -0.184127E-03 0.184E-01 1.03 1.0 T 11 -133.1085389 -0.425306E-03 0.112E-01 1.04 1.0 T 12 -133.1086880 -0.149037E-03 0.762E-02 1.06 1.0 T 13 -133.1087291 -0.411151E-04 0.310E-02 1.06 1.0 T 14 -133.1087586 -0.294989E-04 0.133E-02 1.05 1.0 T 15 -133.1087611 -0.253313E-05 0.829E-03 1.06 1.4 T 16 -133.1087606 0.480786E-06 0.614E-03 1.05 1.9 T 17 -133.1087619 -0.131892E-05 0.242E-03 1.05 4.8 T 18 -133.1087620 -0.875106E-07 0.169E-03 1.05 6.9 T 19 -133.1087620 -0.126402E-07 0.974E-04 1.05 11.9 T 20 -133.1087621 -0.193904E-07 0.366E-04 1.05 31.8 T *** convergence criteria satisfied after 20 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8546614 -23.2565 ... ... ... ... 113 2.0000 -0.4092193 -11.1354 114 2.0000 -0.4061530 -11.0520 115 2.0000 -0.4054530 -11.0329 116 2.0000 -0.3972438 -10.8096 117 2.0000 -0.3905197 -10.6266 118 2.0000 -0.3789637 -10.3121 119 2.0000 -0.3665059 -9.9731 (HOMO) 120 -0.3277584 -8.9188 (LUMO) 121 -0.3146014 -8.5607 122 -0.2995227 -8.1504 123 -0.2925044 -7.9595 124 -0.2854719 -7.7681 ... ... ... 232 1.2702340 34.5648 ------------------------------------------------------------- HL-Gap 0.0387475 Eh 1.0544 eV Fermi-level -0.3471321 Eh -9.4459 eV SCC (total) 0 d, 0 h, 0 min, 0.231 sec SCC setup ... 0 min, 0.002 sec ( 1.029%) Dispersion ... 0 min, 0.002 sec ( 0.922%) classical contributions ... 0 min, 0.000 sec ( 0.085%) integral evaluation ... 0 min, 0.012 sec ( 5.231%) iterations ... 0 min, 0.186 sec ( 80.295%) molecular gradient ... 0 min, 0.028 sec ( 11.916%) printout ... 0 min, 0.001 sec ( 0.500%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -131.544298075405 Eh :: :: total w/o Gsasa/hb -131.496259394950 Eh :: :: gradient norm 0.092310067452 Eh/a0 :: :: HOMO-LUMO gap 1.054373646613 eV :: ::.................................................:: :: SCC energy -133.108762059603 Eh :: :: -> isotropic ES 0.263164641486 Eh :: :: -> anisotropic ES -0.022625350860 Eh :: :: -> anisotropic XC 0.064857217104 Eh :: :: -> dispersion -0.110746640309 Eh :: :: -> Gsolv -0.099171162954 Eh :: :: -> Gelec -0.051132482499 Eh :: :: -> Gsasa -0.052562560327 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.561518459040 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 222 : : ANC micro-cycles 20 : : degrees of freedom 216 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9454109186604463E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010048 0.010096 0.010206 0.010225 0.010271 0.010428 0.010457 0.010483 0.010745 0.010871 0.011162 Highest eigenvalues 2.067836 2.073861 2.130751 2.223545 2.225394 2.227021 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -133.1087621 -0.133109E+03 0.186E-04 1.05 0.0 T 2 -133.1087621 -0.111385E-09 0.212E-04 1.05 54.8 T 3 -133.1087621 -0.331880E-09 0.112E-04 1.05 104.2 T SCC iter. ... 0 min, 0.029 sec gradient ... 0 min, 0.027 sec * total energy : -131.5442981 Eh change -0.1579309E-08 Eh gradient norm : 0.0923093 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4116124 α lambda -0.2029697E-01 maximum displ.: 0.1537664 α in ANC's #28, #81, #44, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -133.2003932 -0.133200E+03 0.610E-01 1.05 0.0 T 2 -133.1972785 0.311475E-02 0.121E+00 1.04 1.0 T 3 -133.2016737 -0.439517E-02 0.145E-01 1.08 1.0 T 4 -133.2016696 0.401220E-05 0.121E-01 1.05 1.0 T 5 -133.2017309 -0.612697E-04 0.623E-02 1.08 1.0 T 6 -133.2018287 -0.978221E-04 0.295E-02 1.07 1.0 T 7 -133.2018378 -0.909228E-05 0.955E-03 1.07 1.2 T 8 -133.2018383 -0.511673E-06 0.786E-03 1.07 1.5 T 9 -133.2018389 -0.586290E-06 0.540E-03 1.07 2.2 T 10 -133.2018391 -0.159354E-06 0.370E-03 1.07 3.1 T 11 -133.2018393 -0.199735E-06 0.272E-03 1.07 4.3 T 12 -133.2018393 -0.570788E-07 0.199E-03 1.07 5.9 T 13 -133.2018394 -0.710642E-07 0.745E-04 1.07 15.6 T 14 -133.2018394 -0.628873E-08 0.420E-04 1.07 27.7 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.027 sec * total energy : -131.5576145 Eh change -0.1331647E-01 Eh gradient norm : 0.0490816 Eh/α predicted -0.1186791E-01 ( -10.88%) displ. norm : 0.6490504 α lambda -0.1757109E-01 maximum displ.: 0.2787630 α in ANC's #28, #7, #44, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -133.2837618 -0.133284E+03 0.745E-01 1.17 0.0 T 2 -133.2782066 0.555525E-02 0.124E+00 1.19 1.0 T 3 -133.2868240 -0.861746E-02 0.197E-01 1.20 1.0 T 4 -133.2867549 0.691261E-04 0.224E-01 1.17 1.0 T 5 -133.2869604 -0.205509E-03 0.674E-02 1.18 1.0 T 6 -133.2869981 -0.377194E-04 0.280E-02 1.17 1.0 T 7 -133.2870034 -0.529971E-05 0.116E-02 1.18 1.0 T 8 -133.2870020 0.144841E-05 0.127E-02 1.18 1.0 T 9 -133.2870058 -0.378932E-05 0.568E-03 1.18 2.0 T 10 -133.2870060 -0.235744E-06 0.431E-03 1.18 2.7 T 11 -133.2870061 -0.646380E-07 0.289E-03 1.18 4.0 T 12 -133.2870060 0.316811E-07 0.199E-03 1.18 5.9 T 13 -133.2870062 -0.165563E-06 0.133E-03 1.18 8.8 T 14 -133.2870062 -0.208427E-07 0.576E-04 1.18 20.2 T 15 -133.2870062 -0.764121E-08 0.220E-04 1.18 52.8 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.027 sec * total energy : -131.5497426 Eh change 0.7871925E-02 Eh gradient norm : 0.0854953 Eh/α predicted -0.1248664E-01 (-258.62%) displ. norm : 0.3568603 α lambda -0.2404715E-01 maximum displ.: 0.2719569 α in ANC's #28, #104, #34, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -133.2694096 -0.133269E+03 0.510E-01 1.16 0.0 T 2 -133.2603312 0.907845E-02 0.829E-01 1.28 1.0 T 3 -133.2727072 -0.123760E-01 0.221E-01 1.20 1.0 T 4 -133.2729525 -0.245304E-03 0.135E-01 1.22 1.0 T 5 -133.2729711 -0.186598E-04 0.629E-02 1.21 1.0 T 6 -133.2730462 -0.750538E-04 0.225E-02 1.22 1.0 T 7 -133.2730481 -0.190122E-05 0.752E-03 1.22 1.5 T 8 -133.2730478 0.247706E-06 0.570E-03 1.22 2.0 T 9 -133.2730484 -0.573577E-06 0.223E-03 1.22 5.2 T 10 -133.2730486 -0.155676E-06 0.105E-03 1.22 11.1 T 11 -133.2730486 -0.195365E-08 0.994E-04 1.22 11.7 T 12 -133.2730486 -0.140241E-07 0.584E-04 1.22 19.9 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.027 sec * total energy : -131.5629073 Eh change -0.1316468E-01 Eh gradient norm : 0.0251341 Eh/α predicted -0.1355469E-01 ( 2.96%) displ. norm : 0.2934943 α lambda -0.2759978E-02 maximum displ.: 0.1079259 α in ANC's #4, #7, #14, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -133.2498763 -0.133250E+03 0.372E-01 1.18 0.0 T 2 -133.2463788 0.349755E-02 0.803E-01 1.10 1.0 T 3 -133.2507452 -0.436647E-02 0.807E-02 1.16 1.0 T 4 -133.2507627 -0.174197E-04 0.577E-02 1.16 1.0 T 5 -133.2507696 -0.691127E-05 0.269E-02 1.16 1.0 T 6 -133.2507741 -0.448881E-05 0.862E-03 1.16 1.3 T 7 -133.2507743 -0.277071E-06 0.382E-03 1.16 3.0 T 8 -133.2507743 0.155593E-07 0.326E-03 1.16 3.6 T 9 -133.2507744 -0.803970E-07 0.116E-03 1.16 10.0 T 10 -133.2507744 -0.121386E-07 0.764E-04 1.16 15.2 T 11 -133.2507744 -0.200862E-08 0.721E-04 1.16 16.1 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.027 sec * total energy : -131.5645217 Eh change -0.1614361E-02 Eh gradient norm : 0.0105467 Eh/α predicted -0.1498897E-02 ( -7.15%) displ. norm : 0.3896640 α lambda -0.1551403E-02 maximum displ.: 0.1509800 α in ANC's #14, #15, #4, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -133.2541591 -0.133254E+03 0.140E-01 1.16 0.0 T 2 -133.2539084 0.250709E-03 0.246E-01 1.15 1.0 T 3 -133.2542752 -0.366766E-03 0.506E-02 1.16 1.0 T 4 -133.2542793 -0.411901E-05 0.470E-02 1.16 1.0 T 5 -133.2542846 -0.536374E-05 0.168E-02 1.16 1.0 T 6 -133.2542874 -0.270182E-05 0.547E-03 1.16 2.1 T 7 -133.2542875 -0.136710E-06 0.243E-03 1.16 4.8 T 8 -133.2542875 -0.236134E-07 0.188E-03 1.16 6.2 T 9 -133.2542875 -0.274081E-07 0.128E-03 1.16 9.1 T 10 -133.2542875 -0.101992E-07 0.761E-04 1.16 15.3 T 11 -133.2542876 -0.395929E-08 0.512E-04 1.16 22.7 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.027 sec * total energy : -131.5656797 Eh change -0.1158047E-02 Eh gradient norm : 0.0094214 Eh/α predicted -0.8934874E-03 ( -22.85%) displ. norm : 0.5286576 α lambda -0.1436480E-02 maximum displ.: 0.2277369 α in ANC's #14, #15, #4, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -133.2588565 -0.133259E+03 0.168E-01 1.16 0.0 T 2 -133.2588371 0.194781E-04 0.245E-01 1.18 1.0 T 3 -133.2589863 -0.149244E-03 0.525E-02 1.18 1.0 T 4 -133.2589818 0.450094E-05 0.405E-02 1.17 1.0 T 5 -133.2589913 -0.954192E-05 0.144E-02 1.18 1.0 T 6 -133.2589928 -0.148243E-05 0.760E-03 1.18 1.5 T 7 -133.2589938 -0.942586E-06 0.390E-03 1.18 3.0 T 8 -133.2589938 -0.407798E-07 0.287E-03 1.18 4.0 T 9 -133.2589939 -0.688846E-07 0.181E-03 1.18 6.4 T 10 -133.2589939 -0.118835E-07 0.117E-03 1.18 9.9 T 11 -133.2589939 -0.433306E-08 0.844E-04 1.18 13.8 T 12 -133.2589939 -0.757211E-08 0.583E-04 1.18 19.9 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.027 sec * total energy : -131.5667540 Eh change -0.1074270E-02 Eh gradient norm : 0.0078401 Eh/α predicted -0.9189813E-03 ( -14.46%) displ. norm : 0.5215610 α lambda -0.1012763E-02 maximum displ.: 0.2473775 α in ANC's #14, #15, #3, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -133.2618924 -0.133262E+03 0.196E-01 1.20 0.0 T 2 -133.2617237 0.168712E-03 0.332E-01 1.19 1.0 T 3 -133.2620254 -0.301633E-03 0.531E-02 1.21 1.0 T 4 -133.2620114 0.139753E-04 0.531E-02 1.20 1.0 T 5 -133.2620299 -0.184851E-04 0.219E-02 1.21 1.0 T 6 -133.2620391 -0.920682E-05 0.787E-03 1.20 1.5 T 7 -133.2620393 -0.266968E-06 0.334E-03 1.20 3.5 T 8 -133.2620394 -0.317171E-07 0.299E-03 1.20 3.9 T 9 -133.2620395 -0.119312E-06 0.170E-03 1.20 6.8 T 10 -133.2620395 -0.115355E-07 0.115E-03 1.20 10.1 T 11 -133.2620395 -0.651505E-08 0.830E-04 1.20 14.0 T 12 -133.2620395 -0.936583E-08 0.584E-04 1.20 19.9 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.027 sec * total energy : -131.5675128 Eh change -0.7588005E-03 Eh gradient norm : 0.0082088 Eh/α predicted -0.6441329E-03 ( -15.11%) displ. norm : 0.5417715 α lambda -0.9625427E-03 maximum displ.: 0.2618138 α in ANC's #14, #3, #9, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -133.2662905 -0.133266E+03 0.144E-01 1.27 0.0 T 2 -133.2662137 0.767501E-04 0.178E-01 1.27 1.0 T 3 -133.2663495 -0.135762E-03 0.639E-02 1.27 1.0 T 4 -133.2663389 0.105943E-04 0.712E-02 1.26 1.0 T 5 -133.2663617 -0.227880E-04 0.143E-02 1.27 1.0 T 6 -133.2663632 -0.146892E-05 0.524E-03 1.27 2.2 T 7 -133.2663632 0.750424E-08 0.424E-03 1.27 2.7 T 8 -133.2663634 -0.277207E-06 0.218E-03 1.27 5.3 T 9 -133.2663635 -0.622160E-07 0.143E-03 1.27 8.1 T 10 -133.2663635 -0.104087E-07 0.108E-03 1.27 10.8 T 11 -133.2663635 -0.627236E-08 0.927E-04 1.27 12.5 T 12 -133.2663635 -0.736475E-08 0.322E-04 1.27 36.1 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.027 sec * total energy : -131.5679816 Eh change -0.4687732E-03 Eh gradient norm : 0.0185775 Eh/α predicted -0.6225424E-03 ( 32.80%) displ. norm : 0.4413306 α lambda -0.9827277E-03 maximum displ.: 0.2102767 α in ANC's #14, #3, #9, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -133.2658183 -0.133266E+03 0.287E-01 1.25 0.0 T 2 -133.2654149 0.403344E-03 0.474E-01 1.25 1.0 T 3 -133.2661924 -0.777452E-03 0.576E-02 1.26 1.0 T 4 -133.2661825 0.989077E-05 0.533E-02 1.25 1.0 T 5 -133.2661923 -0.982354E-05 0.184E-02 1.26 1.0 T 6 -133.2662014 -0.910309E-05 0.115E-02 1.25 1.0 T 7 -133.2662070 -0.553564E-05 0.364E-03 1.26 3.2 T 8 -133.2662070 -0.654276E-07 0.307E-03 1.26 3.8 T 9 -133.2662071 -0.771034E-07 0.177E-03 1.26 6.6 T 10 -133.2662071 -0.154459E-07 0.102E-03 1.26 11.4 T 11 -133.2662071 -0.103612E-07 0.797E-04 1.26 14.6 T 12 -133.2662071 -0.778948E-08 0.621E-04 1.26 18.7 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.027 sec * total energy : -131.5685127 Eh change -0.5311389E-03 Eh gradient norm : 0.0117429 Eh/α predicted -0.5870685E-03 ( 10.53%) displ. norm : 0.2338082 α lambda -0.3463938E-03 maximum displ.: 0.1082069 α in ANC's #14, #3, #9, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -133.2674328 -0.133267E+03 0.645E-02 1.28 0.0 T 2 -133.2674308 0.205624E-05 0.718E-02 1.28 1.0 T 3 -133.2674404 -0.967410E-05 0.295E-02 1.28 1.0 T 4 -133.2674387 0.170062E-05 0.214E-02 1.28 1.0 T 5 -133.2674414 -0.263340E-05 0.618E-03 1.28 1.9 T 6 -133.2674417 -0.279623E-06 0.344E-03 1.28 3.4 T 7 -133.2674417 -0.476798E-07 0.124E-03 1.28 9.4 T 8 -133.2674417 -0.304516E-08 0.128E-03 1.28 9.1 T 9 -133.2674417 -0.929384E-08 0.535E-04 1.28 21.7 T 10 -133.2674417 -0.173176E-08 0.401E-04 1.28 29.0 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.027 sec * total energy : -131.5687739 Eh change -0.2612331E-03 Eh gradient norm : 0.0074667 Eh/α predicted -0.1826700E-03 ( -30.07%) displ. norm : 0.4152879 α lambda -0.3984543E-03 maximum displ.: 0.1723608 α in ANC's #14, #3, #9, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -133.2654170 -0.133265E+03 0.116E-01 1.31 0.0 T 2 -133.2650311 0.385841E-03 0.195E-01 1.28 1.0 T 3 -133.2655236 -0.492473E-03 0.535E-02 1.30 1.0 T 4 -133.2655009 0.226342E-04 0.482E-02 1.30 1.0 T 5 -133.2655282 -0.272748E-04 0.850E-03 1.30 1.4 T 6 -133.2655291 -0.886058E-06 0.491E-03 1.30 2.4 T 7 -133.2655295 -0.352394E-06 0.207E-03 1.30 5.6 T 8 -133.2655295 -0.272560E-07 0.155E-03 1.30 7.5 T 9 -133.2655295 -0.108593E-07 0.100E-03 1.30 11.6 T 10 -133.2655295 -0.342655E-08 0.725E-04 1.30 16.0 T 11 -133.2655295 -0.735784E-08 0.411E-04 1.30 28.3 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.027 sec * total energy : -131.5690466 Eh change -0.2726608E-03 Eh gradient norm : 0.0050173 Eh/α predicted -0.2335879E-03 ( -14.33%) displ. norm : 0.3557778 α lambda -0.2832064E-03 maximum displ.: 0.1344002 α in ANC's #9, #3, #11, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -133.2678068 -0.133268E+03 0.108E-01 1.32 0.0 T 2 -133.2677907 0.161118E-04 0.139E-01 1.32 1.0 T 3 -133.2678308 -0.400872E-04 0.426E-02 1.32 1.0 T 4 -133.2678233 0.748010E-05 0.348E-02 1.32 1.0 T 5 -133.2678311 -0.786175E-05 0.857E-03 1.32 1.4 T 6 -133.2678325 -0.137449E-05 0.596E-03 1.32 2.0 T 7 -133.2678331 -0.554485E-06 0.208E-03 1.32 5.6 T 8 -133.2678331 -0.338174E-07 0.189E-03 1.32 6.1 T 9 -133.2678332 -0.468335E-07 0.945E-04 1.32 12.3 T 10 -133.2678332 -0.437458E-08 0.673E-04 1.32 17.3 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.027 sec * total energy : -131.5692365 Eh change -0.1899294E-03 Eh gradient norm : 0.0069281 Eh/α predicted -0.1595290E-03 ( -16.01%) displ. norm : 0.4282646 α lambda -0.2937214E-03 maximum displ.: 0.1760331 α in ANC's #3, #9, #11, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -133.2653454 -0.133265E+03 0.140E-01 1.34 0.0 T 2 -133.2650174 0.328038E-03 0.247E-01 1.31 1.0 T 3 -133.2654287 -0.411301E-03 0.511E-02 1.33 1.0 T 4 -133.2654265 0.213661E-05 0.496E-02 1.33 1.0 T 5 -133.2654350 -0.846888E-05 0.104E-02 1.33 1.1 T 6 -133.2654356 -0.577277E-06 0.442E-03 1.33 2.6 T 7 -133.2654356 -0.416978E-07 0.207E-03 1.33 5.6 T 8 -133.2654356 -0.194950E-07 0.187E-03 1.33 6.2 T 9 -133.2654357 -0.278104E-07 0.103E-03 1.33 11.2 T 10 -133.2654357 -0.417970E-08 0.740E-04 1.33 15.7 T 11 -133.2654357 -0.514461E-08 0.616E-04 1.33 18.9 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.027 sec * total energy : -131.5694710 Eh change -0.2344663E-03 Eh gradient norm : 0.0070971 Eh/α predicted -0.1737992E-03 ( -25.87%) displ. norm : 0.5410511 α lambda -0.4718839E-03 maximum displ.: 0.1978199 α in ANC's #3, #9, #12, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -133.2664998 -0.133266E+03 0.142E-01 1.33 0.0 T 2 -133.2663282 0.171574E-03 0.198E-01 1.32 1.0 T 3 -133.2665503 -0.222095E-03 0.691E-02 1.33 1.0 T 4 -133.2665502 0.135350E-06 0.487E-02 1.32 1.0 T 5 -133.2665654 -0.152611E-04 0.135E-02 1.33 1.0 T 6 -133.2665666 -0.119381E-05 0.516E-03 1.33 2.3 T 7 -133.2665668 -0.127407E-06 0.275E-03 1.33 4.2 T 8 -133.2665668 -0.305088E-07 0.176E-03 1.33 6.6 T 9 -133.2665668 -0.176186E-07 0.163E-03 1.33 7.1 T 10 -133.2665668 -0.200557E-07 0.100E-03 1.33 11.6 T 11 -133.2665668 -0.526200E-09 0.677E-04 1.33 17.2 T 12 -133.2665668 -0.103226E-07 0.346E-04 1.33 33.6 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.027 sec * total energy : -131.5698389 Eh change -0.3679619E-03 Eh gradient norm : 0.0081863 Eh/α predicted -0.3050131E-03 ( -17.11%) displ. norm : 0.6385977 α lambda -0.5136908E-03 maximum displ.: 0.2406598 α in ANC's #9, #3, #12, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -133.2631731 -0.133263E+03 0.203E-01 1.30 0.0 T 2 -133.2630494 0.123712E-03 0.293E-01 1.32 1.0 T 3 -133.2632993 -0.249907E-03 0.751E-02 1.31 1.0 T 4 -133.2632379 0.613880E-04 0.577E-02 1.30 1.0 T 5 -133.2632961 -0.582371E-04 0.251E-02 1.31 1.0 T 6 -133.2633128 -0.166430E-04 0.770E-03 1.31 1.5 T 7 -133.2633130 -0.210294E-06 0.388E-03 1.31 3.0 T 8 -133.2633130 0.200879E-07 0.311E-03 1.31 3.7 T 9 -133.2633133 -0.303216E-06 0.188E-03 1.31 6.2 T 10 -133.2633133 -0.468772E-07 0.128E-03 1.31 9.1 T 11 -133.2633133 -0.150214E-07 0.101E-03 1.31 11.6 T 12 -133.2633133 -0.679606E-08 0.524E-04 1.31 22.2 T 13 -133.2633133 -0.458675E-08 0.302E-04 1.31 38.5 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.027 sec * total energy : -131.5702187 Eh change -0.3797386E-03 Eh gradient norm : 0.0083228 Eh/α predicted -0.3615913E-03 ( -4.78%) displ. norm : 0.5376410 α lambda -0.4727489E-03 maximum displ.: 0.2012333 α in ANC's #12, #8, #9, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -133.2653407 -0.133265E+03 0.136E-01 1.29 0.0 T 2 -133.2653252 0.154551E-04 0.157E-01 1.30 1.0 T 3 -133.2653943 -0.690479E-04 0.631E-02 1.30 1.0 T 4 -133.2653790 0.152508E-04 0.318E-02 1.29 1.0 T 5 -133.2653953 -0.162848E-04 0.107E-02 1.30 1.1 T 6 -133.2653980 -0.263717E-05 0.835E-03 1.30 1.4 T 7 -133.2653997 -0.169225E-05 0.339E-03 1.30 3.4 T 8 -133.2653996 0.550118E-07 0.242E-03 1.30 4.8 T 9 -133.2653997 -0.143769E-06 0.165E-03 1.30 7.0 T 10 -133.2653998 -0.286985E-07 0.110E-03 1.30 10.5 T 11 -133.2653998 -0.679952E-08 0.921E-04 1.30 12.6 T 12 -133.2653998 -0.900360E-08 0.360E-04 1.30 32.3 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.027 sec * total energy : -131.5705674 Eh change -0.3487103E-03 Eh gradient norm : 0.0079508 Eh/α predicted -0.3047030E-03 ( -12.62%) displ. norm : 0.6375981 α lambda -0.4224502E-03 maximum displ.: 0.2507022 α in ANC's #12, #9, #3, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -133.2622632 -0.133262E+03 0.162E-01 1.28 0.0 T 2 -133.2621925 0.706385E-04 0.198E-01 1.29 1.0 T 3 -133.2623114 -0.118822E-03 0.766E-02 1.28 1.0 T 4 -133.2622850 0.263850E-04 0.613E-02 1.28 1.0 T 5 -133.2623245 -0.395296E-04 0.192E-02 1.28 1.0 T 6 -133.2623285 -0.398734E-05 0.711E-03 1.28 1.6 T 7 -133.2623285 -0.499114E-07 0.377E-03 1.28 3.1 T 8 -133.2623286 -0.433945E-07 0.307E-03 1.28 3.8 T 9 -133.2623288 -0.165972E-06 0.196E-03 1.28 5.9 T 10 -133.2623288 -0.255238E-07 0.122E-03 1.28 9.5 T 11 -133.2623288 -0.133141E-08 0.114E-03 1.28 10.2 T 12 -133.2623288 -0.147112E-07 0.407E-04 1.28 28.5 T 13 -133.2623288 -0.284265E-08 0.243E-04 1.28 47.8 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.027 sec * total energy : -131.5708955 Eh change -0.3281288E-03 Eh gradient norm : 0.0088706 Eh/α predicted -0.2970983E-03 ( -9.46%) displ. norm : 0.5114709 α lambda -0.5513092E-03 maximum displ.: 0.2040540 α in ANC's #12, #1, #9, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -133.2713956 -0.133271E+03 0.138E-01 1.27 0.0 T 2 -133.2713542 0.414647E-04 0.175E-01 1.27 1.0 T 3 -133.2714423 -0.881659E-04 0.584E-02 1.27 1.0 T 4 -133.2714189 0.234450E-04 0.519E-02 1.27 1.0 T 5 -133.2714487 -0.298727E-04 0.162E-02 1.27 1.0 T 6 -133.2714521 -0.334039E-05 0.727E-03 1.27 1.6 T 7 -133.2714522 -0.987464E-07 0.361E-03 1.27 3.2 T 8 -133.2714522 -0.106081E-07 0.312E-03 1.27 3.7 T 9 -133.2714523 -0.128348E-06 0.183E-03 1.27 6.3 T 10 -133.2714523 -0.209044E-07 0.117E-03 1.27 9.9 T 11 -133.2714523 -0.316305E-08 0.627E-04 1.27 18.6 T 12 -133.2714524 -0.480168E-08 0.535E-04 1.27 21.7 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.027 sec * total energy : -131.5712007 Eh change -0.3052259E-03 Eh gradient norm : 0.0091653 Eh/α predicted -0.3477695E-03 ( 13.94%) displ. norm : 0.6281042 α lambda -0.4013056E-03 maximum displ.: 0.2539266 α in ANC's #9, #12, #3, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -133.2626560 -0.133263E+03 0.172E-01 1.24 0.0 T 2 -133.2624248 0.231290E-03 0.233E-01 1.24 1.0 T 3 -133.2627290 -0.304201E-03 0.773E-02 1.24 1.0 T 4 -133.2627141 0.148633E-04 0.755E-02 1.24 1.0 T 5 -133.2627551 -0.409945E-04 0.167E-02 1.24 1.0 T 6 -133.2627564 -0.132347E-05 0.721E-03 1.24 1.6 T 7 -133.2627565 -0.117083E-06 0.384E-03 1.24 3.0 T 8 -133.2627566 -0.848298E-07 0.336E-03 1.24 3.5 T 9 -133.2627567 -0.892346E-07 0.181E-03 1.24 6.4 T 10 -133.2627567 -0.158113E-07 0.124E-03 1.24 9.4 T 11 -133.2627567 -0.538813E-08 0.105E-03 1.24 11.1 T 12 -133.2627567 -0.136422E-07 0.432E-04 1.24 26.9 T 13 -133.2627567 -0.158352E-08 0.218E-04 1.24 53.3 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.027 sec * total energy : -131.5714999 Eh change -0.2991786E-03 Eh gradient norm : 0.0070206 Eh/α predicted -0.2798161E-03 ( -6.47%) displ. norm : 0.4577186 α lambda -0.4155478E-03 maximum displ.: 0.1885391 α in ANC's #9, #1, #3, ... * RMSD in coord.: 0.8122373 α energy gain -0.2720185E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9173864799661157E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010069 0.010137 0.010210 0.010253 0.010339 0.010501 0.010611 0.010747 0.010934 0.010957 0.011422 Highest eigenvalues 2.173324 2.173840 2.289583 2.309164 2.335178 2.351348 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -133.2627306 -0.133263E+03 0.124E-01 1.24 0.0 T 2 -133.2624205 0.310134E-03 0.169E-01 1.22 1.0 T 3 -133.2628118 -0.391345E-03 0.625E-02 1.23 1.0 T 4 -133.2628301 -0.182602E-04 0.618E-02 1.23 1.0 T 5 -133.2628414 -0.113510E-04 0.106E-02 1.23 1.1 T 6 -133.2628422 -0.763919E-06 0.636E-03 1.23 1.8 T 7 -133.2628423 -0.145388E-06 0.345E-03 1.23 3.4 T 8 -133.2628424 -0.427540E-07 0.245E-03 1.23 4.7 T 9 -133.2628424 -0.574304E-07 0.133E-03 1.23 8.7 T 10 -133.2628424 -0.853336E-08 0.918E-04 1.23 12.7 T 11 -133.2628424 0.575420E-08 0.643E-04 1.23 18.1 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.027 sec * total energy : -131.5717960 Eh change -0.2960679E-03 Eh gradient norm : 0.0104973 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.1059544 α lambda -0.2835450E-03 maximum displ.: 0.0428582 α in ANC's #11, #1, #6, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -133.2674324 -0.133267E+03 0.130E-01 1.24 0.0 T 2 -133.2673510 0.813497E-04 0.234E-01 1.24 1.0 T 3 -133.2674757 -0.124664E-03 0.226E-02 1.24 1.0 T 4 -133.2674596 0.160943E-04 0.272E-02 1.24 1.0 T 5 -133.2674773 -0.177539E-04 0.541E-03 1.24 2.1 T 6 -133.2674777 -0.401594E-06 0.374E-03 1.24 3.1 T 7 -133.2674778 -0.901952E-07 0.186E-03 1.24 6.2 T 8 -133.2674779 -0.228282E-07 0.117E-03 1.24 10.0 T 9 -133.2674779 -0.622754E-08 0.594E-04 1.24 19.6 T 10 -133.2674779 -0.170579E-08 0.467E-04 1.24 24.9 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.027 sec * total energy : -131.5719879 Eh change -0.1919199E-03 Eh gradient norm : 0.0040235 Eh/α predicted -0.1433654E-03 ( -25.30%) displ. norm : 0.2665562 α lambda -0.4489128E-03 maximum displ.: 0.1033821 α in ANC's #5, #1, #6, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -133.2743875 -0.133274E+03 0.144E-01 1.25 0.0 T 2 -133.2743129 0.746326E-04 0.226E-01 1.25 1.0 T 3 -133.2744411 -0.128219E-03 0.464E-02 1.25 1.0 T 4 -133.2744314 0.967057E-05 0.422E-02 1.25 1.0 T 5 -133.2744446 -0.131404E-04 0.125E-02 1.25 1.0 T 6 -133.2744468 -0.220663E-05 0.571E-03 1.25 2.0 T 7 -133.2744471 -0.280521E-06 0.297E-03 1.25 3.9 T 8 -133.2744471 0.105005E-07 0.239E-03 1.25 4.9 T 9 -133.2744471 -0.857027E-07 0.120E-03 1.25 9.7 T 10 -133.2744471 -0.761068E-08 0.811E-04 1.25 14.3 T 11 -133.2744471 0.103284E-08 0.515E-04 1.25 22.6 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.027 sec * total energy : -131.5719096 Eh change 0.7830518E-04 Eh gradient norm : 0.0168029 Eh/α predicted -0.2404530E-03 (-407.07%) displ. norm : 0.0848021 α lambda -0.5750717E-03 maximum displ.: 0.0379938 α in ANC's #34, #7, #9, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -133.2721544 -0.133272E+03 0.483E-02 1.25 0.0 T 2 -133.2721338 0.206382E-04 0.614E-02 1.24 1.0 T 3 -133.2721631 -0.292738E-04 0.233E-02 1.24 1.0 T 4 -133.2721640 -0.927060E-06 0.234E-02 1.24 1.0 T 5 -133.2721662 -0.218956E-05 0.514E-03 1.24 2.3 T 6 -133.2721663 -0.148649E-06 0.171E-03 1.24 6.8 T 7 -133.2721663 -0.475924E-08 0.104E-03 1.24 11.1 T 8 -133.2721663 0.109995E-08 0.785E-04 1.24 14.8 T 9 -133.2721663 -0.147794E-07 0.429E-04 1.24 27.1 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.027 sec * total energy : -131.5722547 Eh change -0.3450709E-03 Eh gradient norm : 0.0074259 Eh/α predicted -0.2896044E-03 ( -16.07%) displ. norm : 0.1678484 α lambda -0.1993444E-03 maximum displ.: 0.0774192 α in ANC's #1, #7, #6, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -133.2704570 -0.133270E+03 0.436E-02 1.24 0.0 T 2 -133.2704340 0.229868E-04 0.523E-02 1.24 1.0 T 3 -133.2704621 -0.280531E-04 0.249E-02 1.24 1.0 T 4 -133.2704652 -0.314714E-05 0.185E-02 1.24 1.0 T 5 -133.2704663 -0.105714E-05 0.397E-03 1.24 2.9 T 6 -133.2704664 -0.804934E-07 0.229E-03 1.24 5.1 T 7 -133.2704664 -0.247714E-07 0.149E-03 1.24 7.8 T 8 -133.2704664 -0.652372E-08 0.104E-03 1.24 11.2 T 9 -133.2704664 -0.616018E-08 0.719E-04 1.24 16.2 T 10 -133.2704664 -0.695837E-08 0.503E-04 1.24 23.1 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.027 sec * total energy : -131.5724296 Eh change -0.1748743E-03 Eh gradient norm : 0.0043142 Eh/α predicted -0.1024806E-03 ( -41.40%) displ. norm : 0.5595961 α lambda -0.5287449E-03 maximum displ.: 0.2524679 α in ANC's #1, #7, #6, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -133.2647751 -0.133265E+03 0.151E-01 1.23 0.0 T 2 -133.2646022 0.172895E-03 0.178E-01 1.22 1.0 T 3 -133.2648320 -0.229807E-03 0.710E-02 1.22 1.0 T 4 -133.2648158 0.161846E-04 0.780E-02 1.22 1.0 T 5 -133.2648631 -0.473009E-04 0.136E-02 1.22 1.0 T 6 -133.2648646 -0.148769E-05 0.762E-03 1.22 1.5 T 7 -133.2648647 -0.123324E-06 0.537E-03 1.22 2.2 T 8 -133.2648649 -0.179885E-06 0.326E-03 1.22 3.6 T 9 -133.2648650 -0.123883E-06 0.227E-03 1.22 5.1 T 10 -133.2648651 -0.452141E-07 0.139E-03 1.22 8.4 T 11 -133.2648651 -0.169637E-07 0.761E-04 1.22 15.3 T 12 -133.2648651 -0.104283E-07 0.434E-04 1.22 26.8 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.027 sec * total energy : -131.5728684 Eh change -0.4388830E-03 Eh gradient norm : 0.0072429 Eh/α predicted -0.3471605E-03 ( -20.90%) displ. norm : 0.6650804 α lambda -0.5461139E-03 maximum displ.: 0.3023740 α in ANC's #1, #7, #6, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -133.2596145 -0.133260E+03 0.177E-01 1.21 0.0 T 2 -133.2594518 0.162776E-03 0.217E-01 1.20 1.0 T 3 -133.2596992 -0.247391E-03 0.789E-02 1.20 1.0 T 4 -133.2596815 0.177099E-04 0.717E-02 1.20 1.0 T 5 -133.2597221 -0.406178E-04 0.195E-02 1.20 1.0 T 6 -133.2597254 -0.330070E-05 0.868E-03 1.20 1.3 T 7 -133.2597256 -0.207846E-06 0.615E-03 1.20 1.9 T 8 -133.2597257 -0.132858E-06 0.417E-03 1.20 2.8 T 9 -133.2597259 -0.183117E-06 0.274E-03 1.20 4.2 T 10 -133.2597260 -0.598807E-07 0.174E-03 1.20 6.7 T 11 -133.2597260 -0.270583E-07 0.105E-03 1.20 11.1 T 12 -133.2597260 -0.129918E-07 0.530E-04 1.20 21.9 T 13 -133.2597260 -0.197130E-08 0.256E-04 1.20 45.5 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.027 sec * total energy : -131.5733276 Eh change -0.4591770E-03 Eh gradient norm : 0.0122820 Eh/α predicted -0.3938394E-03 ( -14.23%) displ. norm : 0.6327265 α lambda -0.6118271E-03 maximum displ.: 0.2926027 α in ANC's #1, #7, #6, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -133.2571226 -0.133257E+03 0.192E-01 1.20 0.0 T 2 -133.2570028 0.119786E-03 0.273E-01 1.20 1.0 T 3 -133.2572225 -0.219697E-03 0.652E-02 1.20 1.0 T 4 -133.2572109 0.115336E-04 0.562E-02 1.19 1.0 T 5 -133.2572280 -0.170523E-04 0.154E-02 1.19 1.0 T 6 -133.2572298 -0.179496E-05 0.739E-03 1.20 1.6 T 7 -133.2572300 -0.187291E-06 0.612E-03 1.20 1.9 T 8 -133.2572303 -0.333904E-06 0.310E-03 1.20 3.7 T 9 -133.2572304 -0.558796E-07 0.221E-03 1.20 5.3 T 10 -133.2572304 -0.685035E-07 0.159E-03 1.20 7.3 T 11 -133.2572305 -0.433849E-07 0.724E-04 1.20 16.1 T 12 -133.2572305 -0.469817E-08 0.315E-04 1.20 36.9 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.027 sec * total energy : -131.5738695 Eh change -0.5418955E-03 Eh gradient norm : 0.0122772 Eh/α predicted -0.4283840E-03 ( -20.95%) displ. norm : 0.6377949 α lambda -0.9584652E-03 maximum displ.: 0.3042826 α in ANC's #1, #7, #6, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -133.2656324 -0.133266E+03 0.154E-01 1.19 0.0 T 2 -133.2656182 0.142553E-04 0.191E-01 1.19 1.0 T 3 -133.2657236 -0.105415E-03 0.686E-02 1.19 1.0 T 4 -133.2657165 0.713230E-05 0.315E-02 1.18 1.0 T 5 -133.2657304 -0.139549E-04 0.110E-02 1.19 1.1 T 6 -133.2657313 -0.843885E-06 0.803E-03 1.19 1.4 T 7 -133.2657320 -0.741766E-06 0.548E-03 1.19 2.1 T 8 -133.2657322 -0.227659E-06 0.312E-03 1.19 3.7 T 9 -133.2657323 -0.617910E-07 0.245E-03 1.19 4.7 T 10 -133.2657323 -0.232824E-07 0.162E-03 1.19 7.2 T 11 -133.2657323 -0.228306E-07 0.892E-04 1.19 13.0 T 12 -133.2657323 -0.729503E-08 0.517E-04 1.19 22.5 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.027 sec * total energy : -131.5745488 Eh change -0.6793235E-03 Eh gradient norm : 0.0099682 Eh/α predicted -0.6741766E-03 ( -0.76%) displ. norm : 0.6675395 α lambda -0.8436501E-03 maximum displ.: 0.3140664 α in ANC's #1, #7, #6, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -133.2670849 -0.133267E+03 0.257E-01 1.21 0.0 T 2 -133.2669210 0.163890E-03 0.404E-01 1.21 1.0 T 3 -133.2672438 -0.322811E-03 0.714E-02 1.21 1.0 T 4 -133.2672324 0.114595E-04 0.715E-02 1.20 1.0 T 5 -133.2672506 -0.182183E-04 0.138E-02 1.21 1.0 T 6 -133.2672521 -0.154015E-05 0.887E-03 1.21 1.3 T 7 -133.2672526 -0.418565E-06 0.548E-03 1.21 2.1 T 8 -133.2672528 -0.223075E-06 0.380E-03 1.21 3.1 T 9 -133.2672528 -0.744166E-07 0.236E-03 1.21 4.9 T 10 -133.2672529 -0.321747E-07 0.157E-03 1.21 7.4 T 11 -133.2672529 -0.168869E-07 0.116E-03 1.21 10.0 T 12 -133.2672529 -0.876861E-08 0.283E-04 1.21 41.1 T 13 -133.2672529 -0.808171E-09 0.166E-04 1.21 69.9 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.027 sec * total energy : -131.5750041 Eh change -0.4552944E-03 Eh gradient norm : 0.0176410 Eh/α predicted -0.6097975E-03 ( 33.93%) displ. norm : 0.5225484 α lambda -0.8653984E-03 maximum displ.: 0.2495183 α in ANC's #7, #1, #9, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -133.2678163 -0.133268E+03 0.138E-01 1.19 0.0 T 2 -133.2677694 0.469462E-04 0.165E-01 1.20 1.0 T 3 -133.2679028 -0.133430E-03 0.592E-02 1.19 1.0 T 4 -133.2678921 0.107261E-04 0.432E-02 1.19 1.0 T 5 -133.2679087 -0.166534E-04 0.122E-02 1.19 1.0 T 6 -133.2679095 -0.789860E-06 0.599E-03 1.19 1.9 T 7 -133.2679097 -0.148586E-06 0.340E-03 1.19 3.4 T 8 -133.2679096 0.918664E-07 0.299E-03 1.19 3.9 T 9 -133.2679098 -0.218274E-06 0.196E-03 1.19 5.9 T 10 -133.2679098 -0.508614E-07 0.150E-03 1.19 7.8 T 11 -133.2679099 -0.164327E-07 0.107E-03 1.19 10.9 T 12 -133.2679099 -0.643385E-08 0.380E-04 1.19 30.6 T 13 -133.2679099 -0.193788E-08 0.235E-04 1.19 49.4 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.027 sec * total energy : -131.5756315 Eh change -0.6273557E-03 Eh gradient norm : 0.0086181 Eh/α predicted -0.5508516E-03 ( -12.19%) displ. norm : 0.5414966 α lambda -0.7213801E-03 maximum displ.: 0.2773287 α in ANC's #7, #1, #6, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -133.2748071 -0.133275E+03 0.107E-01 1.20 0.0 T 2 -133.2748199 -0.127937E-04 0.859E-02 1.20 1.0 T 3 -133.2748284 -0.849435E-05 0.735E-02 1.20 1.0 T 4 -133.2748327 -0.426594E-05 0.156E-02 1.20 1.0 T 5 -133.2748395 -0.684538E-05 0.831E-03 1.20 1.4 T 6 -133.2748400 -0.489731E-06 0.469E-03 1.20 2.5 T 7 -133.2748401 -0.103263E-06 0.297E-03 1.20 3.9 T 8 -133.2748402 -0.524863E-07 0.219E-03 1.20 5.3 T 9 -133.2748402 -0.206285E-07 0.165E-03 1.20 7.1 T 10 -133.2748402 -0.168169E-07 0.120E-03 1.20 9.7 T 11 -133.2748402 -0.113069E-07 0.457E-04 1.20 25.4 T 12 -133.2748402 -0.223685E-08 0.273E-04 1.20 42.5 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.027 sec * total energy : -131.5761620 Eh change -0.5305413E-03 Eh gradient norm : 0.0102700 Eh/α predicted -0.4664530E-03 ( -12.08%) displ. norm : 0.7629737 α lambda -0.7263784E-03 maximum displ.: 0.3751152 α in ANC's #7, #1, #6, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -133.2660927 -0.133266E+03 0.167E-01 1.20 0.0 T 2 -133.2658464 0.246347E-03 0.176E-01 1.21 1.0 T 3 -133.2661550 -0.308606E-03 0.886E-02 1.20 1.0 T 4 -133.2661965 -0.414998E-04 0.647E-02 1.20 1.0 T 5 -133.2662256 -0.291231E-04 0.166E-02 1.20 1.0 T 6 -133.2662282 -0.261824E-05 0.949E-03 1.20 1.2 T 7 -133.2662286 -0.356443E-06 0.522E-03 1.20 2.2 T 8 -133.2662287 -0.101820E-06 0.332E-03 1.20 3.5 T 9 -133.2662288 -0.927672E-07 0.283E-03 1.20 4.1 T 10 -133.2662289 -0.755505E-07 0.170E-03 1.20 6.8 T 11 -133.2662289 -0.112632E-07 0.113E-03 1.20 10.3 T 12 -133.2662289 -0.208734E-07 0.398E-04 1.20 29.2 T 13 -133.2662289 -0.228161E-08 0.269E-04 1.20 43.2 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.027 sec * total energy : -131.5767489 Eh change -0.5869110E-03 Eh gradient norm : 0.0098376 Eh/α predicted -0.5746131E-03 ( -2.10%) displ. norm : 0.6249848 α lambda -0.8124650E-03 maximum displ.: 0.3204690 α in ANC's #7, #1, #6, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -133.2686351 -0.133269E+03 0.161E-01 1.22 0.0 T 2 -133.2684617 0.173364E-03 0.168E-01 1.21 1.0 T 3 -133.2687127 -0.250944E-03 0.699E-02 1.21 1.0 T 4 -133.2686888 0.239135E-04 0.644E-02 1.21 1.0 T 5 -133.2687512 -0.624628E-04 0.165E-02 1.21 1.0 T 6 -133.2687557 -0.446678E-05 0.912E-03 1.21 1.3 T 7 -133.2687574 -0.170777E-05 0.450E-03 1.21 2.6 T 8 -133.2687575 -0.135184E-06 0.353E-03 1.21 3.3 T 9 -133.2687576 -0.696980E-07 0.220E-03 1.21 5.3 T 10 -133.2687576 -0.360505E-07 0.161E-03 1.21 7.2 T 11 -133.2687576 -0.354095E-08 0.115E-03 1.21 10.1 T 12 -133.2687577 -0.260755E-07 0.362E-04 1.21 32.2 T 13 -133.2687577 -0.117510E-08 0.284E-04 1.21 40.9 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.027 sec * total energy : -131.5772837 Eh change -0.5348087E-03 Eh gradient norm : 0.0126314 Eh/α predicted -0.5649116E-03 ( 5.63%) displ. norm : 0.6544643 α lambda -0.6185982E-03 maximum displ.: 0.3457831 α in ANC's #7, #1, #6, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -133.2644000 -0.133264E+03 0.141E-01 1.20 0.0 T 2 -133.2643866 0.134498E-04 0.136E-01 1.22 1.0 T 3 -133.2644512 -0.645537E-04 0.762E-02 1.21 1.0 T 4 -133.2644475 0.363943E-05 0.443E-02 1.21 1.0 T 5 -133.2644634 -0.158526E-04 0.877E-03 1.21 1.3 T 6 -133.2644637 -0.284520E-06 0.686E-03 1.21 1.7 T 7 -133.2644640 -0.325675E-06 0.463E-03 1.21 2.5 T 8 -133.2644641 -0.138719E-06 0.229E-03 1.21 5.1 T 9 -133.2644641 -0.127497E-07 0.207E-03 1.21 5.6 T 10 -133.2644642 -0.317445E-07 0.139E-03 1.21 8.4 T 11 -133.2644642 -0.116359E-07 0.567E-04 1.21 20.5 T 12 -133.2644642 -0.116434E-07 0.358E-04 1.21 32.5 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.028 sec * total energy : -131.5777132 Eh change -0.4294311E-03 Eh gradient norm : 0.0102440 Eh/α predicted -0.4417820E-03 ( 2.88%) displ. norm : 0.4891338 α lambda -0.4709295E-03 maximum displ.: 0.2564589 α in ANC's #7, #1, #6, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -133.2688991 -0.133269E+03 0.958E-02 1.20 0.0 T 2 -133.2688826 0.164442E-04 0.789E-02 1.22 1.0 T 3 -133.2689076 -0.249824E-04 0.677E-02 1.21 1.0 T 4 -133.2689087 -0.107575E-05 0.216E-02 1.20 1.0 T 5 -133.2689305 -0.217529E-04 0.760E-03 1.21 1.5 T 6 -133.2689309 -0.412114E-06 0.494E-03 1.21 2.4 T 7 -133.2689309 -0.701699E-07 0.268E-03 1.21 4.3 T 8 -133.2689311 -0.163929E-06 0.173E-03 1.21 6.7 T 9 -133.2689311 -0.898146E-08 0.142E-03 1.21 8.2 T 10 -133.2689311 -0.172786E-07 0.102E-03 1.21 11.4 T 11 -133.2689311 -0.100061E-07 0.409E-04 1.21 28.4 T 12 -133.2689311 -0.163442E-08 0.143E-04 1.21 81.3 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.027 sec * total energy : -131.5780525 Eh change -0.3393305E-03 Eh gradient norm : 0.0053534 Eh/α predicted -0.2918010E-03 ( -14.01%) displ. norm : 0.5473358 α lambda -0.3158450E-03 maximum displ.: 0.2824019 α in ANC's #1, #7, #6, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -133.2694438 -0.133269E+03 0.111E-01 1.21 0.0 T 2 -133.2694278 0.160304E-04 0.988E-02 1.22 1.0 T 3 -133.2694494 -0.216638E-04 0.674E-02 1.21 1.0 T 4 -133.2694581 -0.864161E-05 0.240E-02 1.21 1.0 T 5 -133.2694625 -0.440475E-05 0.661E-03 1.21 1.8 T 6 -133.2694624 0.994575E-07 0.675E-03 1.21 1.7 T 7 -133.2694627 -0.288094E-06 0.252E-03 1.21 4.6 T 8 -133.2694627 -0.593330E-07 0.190E-03 1.21 6.1 T 9 -133.2694627 -0.823962E-08 0.148E-03 1.21 7.9 T 10 -133.2694627 -0.102166E-07 0.657E-04 1.21 17.7 T 11 -133.2694627 -0.238754E-08 0.398E-04 1.21 29.2 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.027 sec * total energy : -131.5782807 Eh change -0.2282178E-03 Eh gradient norm : 0.0052571 Eh/α predicted -0.2052336E-03 ( -10.07%) displ. norm : 0.4188694 α lambda -0.2679800E-03 maximum displ.: 0.2313436 α in ANC's #1, #7, #6, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -133.2756380 -0.133276E+03 0.830E-02 1.22 0.0 T 2 -133.2756172 0.208034E-04 0.654E-02 1.22 1.0 T 3 -133.2756195 -0.229385E-05 0.550E-02 1.22 1.0 T 4 -133.2756504 -0.308991E-04 0.180E-02 1.22 1.0 T 5 -133.2756538 -0.340863E-05 0.690E-03 1.22 1.7 T 6 -133.2756540 -0.161807E-06 0.423E-03 1.22 2.7 T 7 -133.2756542 -0.261486E-06 0.232E-03 1.22 5.0 T 8 -133.2756543 -0.742763E-07 0.145E-03 1.22 8.0 T 9 -133.2756543 -0.488635E-08 0.134E-03 1.22 8.7 T 10 -133.2756543 -0.116876E-07 0.776E-04 1.22 15.0 T 11 -133.2756543 -0.790126E-08 0.347E-04 1.22 33.5 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.027 sec * total energy : -131.5784267 Eh change -0.1459311E-03 Eh gradient norm : 0.0065220 Eh/α predicted -0.1575045E-03 ( 7.93%) displ. norm : 0.5672163 α lambda -0.2274054E-03 maximum displ.: 0.3097988 α in ANC's #1, #7, #6, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -133.2680155 -0.133268E+03 0.111E-01 1.22 0.0 T 2 -133.2679722 0.433578E-04 0.865E-02 1.23 1.0 T 3 -133.2679658 0.634245E-05 0.802E-02 1.22 1.0 T 4 -133.2680455 -0.797021E-04 0.274E-02 1.22 1.0 T 5 -133.2680547 -0.913188E-05 0.104E-02 1.22 1.1 T 6 -133.2680550 -0.339535E-06 0.672E-03 1.23 1.7 T 7 -133.2680554 -0.353855E-06 0.426E-03 1.22 2.7 T 8 -133.2680555 -0.146764E-06 0.243E-03 1.22 4.8 T 9 -133.2680555 -0.111683E-07 0.191E-03 1.22 6.1 T 10 -133.2680555 0.810724E-08 0.152E-03 1.22 7.7 T 11 -133.2680556 -0.716826E-07 0.687E-04 1.22 16.9 T 12 -133.2680556 -0.136804E-07 0.342E-04 1.22 33.9 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.027 sec * total energy : -131.5785320 Eh change -0.1053477E-03 Eh gradient norm : 0.0070591 Eh/α predicted -0.1502868E-03 ( 42.66%) displ. norm : 0.1653755 α lambda -0.1566193E-03 maximum displ.: 0.0995202 α in ANC's #1, #6, #7, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -133.2719407 -0.133272E+03 0.394E-02 1.23 0.0 T 2 -133.2719392 0.149045E-05 0.403E-02 1.22 1.0 T 3 -133.2719464 -0.718790E-05 0.196E-02 1.22 1.0 T 4 -133.2719452 0.117589E-05 0.135E-02 1.23 1.0 T 5 -133.2719477 -0.249836E-05 0.402E-03 1.22 2.9 T 6 -133.2719478 -0.721553E-07 0.264E-03 1.22 4.4 T 7 -133.2719479 -0.521163E-07 0.216E-03 1.22 5.4 T 8 -133.2719479 -0.542193E-07 0.171E-03 1.22 6.8 T 9 -133.2719479 -0.167640E-07 0.112E-03 1.22 10.4 T 10 -133.2719479 -0.404580E-08 0.702E-04 1.22 16.6 T 11 -133.2719479 -0.150539E-07 0.394E-04 1.22 29.5 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.027 sec * total energy : -131.5786266 Eh change -0.9458153E-04 Eh gradient norm : 0.0056532 Eh/α predicted -0.8045361E-04 ( -14.94%) displ. norm : 0.2400646 α lambda -0.1438168E-03 maximum displ.: 0.1501144 α in ANC's #1, #6, #7, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -133.2743391 -0.133274E+03 0.505E-02 1.23 0.0 T 2 -133.2743358 0.331971E-05 0.356E-02 1.23 1.0 T 3 -133.2743253 0.104691E-04 0.384E-02 1.23 1.0 T 4 -133.2743437 -0.184158E-04 0.976E-03 1.23 1.2 T 5 -133.2743447 -0.100661E-05 0.512E-03 1.23 2.3 T 6 -133.2743448 -0.845590E-07 0.257E-03 1.23 4.5 T 7 -133.2743449 -0.332951E-07 0.178E-03 1.23 6.5 T 8 -133.2743449 -0.174203E-07 0.111E-03 1.23 10.4 T 9 -133.2743449 -0.562710E-08 0.939E-04 1.23 12.4 T 10 -133.2743449 -0.822479E-08 0.591E-04 1.23 19.7 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.028 sec * total energy : -131.5787239 Eh change -0.9735249E-04 Eh gradient norm : 0.0042733 Eh/α predicted -0.7605388E-04 ( -21.88%) displ. norm : 0.3915996 α lambda -0.1456600E-03 maximum displ.: 0.2503734 α in ANC's #1, #6, #7, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -133.2750613 -0.133275E+03 0.757E-02 1.23 0.0 T 2 -133.2750530 0.832055E-05 0.442E-02 1.23 1.0 T 3 -133.2748857 0.167230E-03 0.555E-02 1.23 1.0 T 4 -133.2750684 -0.182685E-03 0.171E-02 1.23 1.0 T 5 -133.2750719 -0.352888E-05 0.638E-03 1.23 1.8 T 6 -133.2750720 -0.107290E-06 0.335E-03 1.23 3.5 T 7 -133.2750721 -0.648995E-07 0.258E-03 1.23 4.5 T 8 -133.2750721 -0.222408E-07 0.123E-03 1.23 9.5 T 9 -133.2750721 -0.744367E-08 0.936E-04 1.23 12.4 T 10 -133.2750722 -0.104451E-07 0.807E-04 1.23 14.4 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.028 sec * total energy : -131.5788307 Eh change -0.1067433E-03 Eh gradient norm : 0.0053542 Eh/α predicted -0.8400303E-04 ( -21.30%) displ. norm : 0.4611309 α lambda -0.1565991E-03 maximum displ.: 0.2972018 α in ANC's #1, #6, #7, ... * RMSD in coord.: 1.0970817 α energy gain -0.7330754E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9218304008722603E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010062 0.010153 0.010237 0.010308 0.010356 0.010596 0.010665 0.010923 0.011087 0.011306 0.011486 Highest eigenvalues 2.165463 2.171554 2.319520 2.324061 2.337286 2.344615 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -133.2740315 -0.133274E+03 0.917E-02 1.23 0.0 T 2 -133.2740334 -0.191973E-05 0.510E-02 1.24 1.0 T 3 -133.2739555 0.779421E-04 0.596E-02 1.23 1.0 T 4 -133.2740380 -0.824988E-04 0.920E-03 1.23 1.3 T 5 -133.2740395 -0.155949E-05 0.701E-03 1.24 1.7 T 6 -133.2740400 -0.434897E-06 0.427E-03 1.24 2.7 T 7 -133.2740401 -0.729923E-07 0.258E-03 1.24 4.5 T 8 -133.2740401 -0.599348E-07 0.172E-03 1.24 6.8 T 9 -133.2740401 -0.119632E-07 0.135E-03 1.24 8.6 T 10 -133.2740401 -0.591373E-08 0.731E-04 1.24 15.9 T 11 -133.2740401 -0.112128E-07 0.311E-04 1.24 37.3 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.027 sec * total energy : -131.5789492 Eh change -0.1184793E-03 Eh gradient norm : 0.0051944 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0597318 α lambda -0.4550045E-04 maximum displ.: 0.0230119 α in ANC's #3, #8, #1, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -133.2740020 -0.133274E+03 0.245E-02 1.23 0.0 T 2 -133.2740008 0.121569E-05 0.297E-02 1.23 1.0 T 3 -133.2740053 -0.451510E-05 0.892E-03 1.23 1.3 T 4 -133.2740052 0.143285E-06 0.841E-03 1.23 1.4 T 5 -133.2740055 -0.335544E-06 0.222E-03 1.23 5.2 T 6 -133.2740056 -0.305975E-07 0.107E-03 1.23 10.9 T 7 -133.2740056 -0.488311E-08 0.828E-04 1.23 14.0 T 8 -133.2740056 -0.348837E-08 0.576E-04 1.23 20.2 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.028 sec * total energy : -131.5790087 Eh change -0.5953211E-04 Eh gradient norm : 0.0026751 Eh/α predicted -0.3801120E-04 ( -36.15%) displ. norm : 0.1631472 α lambda -0.1235561E-03 maximum displ.: 0.0643539 α in ANC's #3, #8, #1, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -133.2736414 -0.133274E+03 0.426E-02 1.22 0.0 T 2 -133.2736356 0.583195E-05 0.360E-02 1.23 1.0 T 3 -133.2736493 -0.137266E-04 0.230E-02 1.22 1.0 T 4 -133.2736517 -0.243343E-05 0.139E-02 1.22 1.0 T 5 -133.2736566 -0.489572E-05 0.633E-03 1.23 1.8 T 6 -133.2736574 -0.736535E-06 0.265E-03 1.23 4.4 T 7 -133.2736574 -0.687125E-07 0.178E-03 1.23 6.5 T 8 -133.2736575 -0.326750E-07 0.142E-03 1.23 8.2 T 9 -133.2736575 -0.173529E-07 0.876E-04 1.23 13.3 T 10 -133.2736575 -0.137669E-08 0.647E-04 1.23 18.0 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.027 sec * total energy : -131.5790886 Eh change -0.7989279E-04 Eh gradient norm : 0.0034229 Eh/α predicted -0.6342402E-04 ( -20.61%) displ. norm : 0.1654456 α lambda -0.7617765E-04 maximum displ.: 0.0705401 α in ANC's #8, #3, #9, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -133.2733280 -0.133273E+03 0.428E-02 1.22 0.0 T 2 -133.2733289 -0.856534E-06 0.386E-02 1.23 1.0 T 3 -133.2733323 -0.340903E-05 0.229E-02 1.22 1.0 T 4 -133.2733323 -0.749620E-08 0.153E-02 1.22 1.0 T 5 -133.2733332 -0.975784E-06 0.273E-03 1.22 4.3 T 6 -133.2733333 -0.551231E-07 0.195E-03 1.22 5.9 T 7 -133.2733333 -0.140770E-07 0.150E-03 1.22 7.7 T 8 -133.2733333 -0.912135E-08 0.806E-04 1.22 14.4 T 9 -133.2733333 -0.388368E-08 0.586E-04 1.22 19.8 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.027 sec * total energy : -131.5791370 Eh change -0.4841835E-04 Eh gradient norm : 0.0051012 Eh/α predicted -0.3913960E-04 ( -19.16%) displ. norm : 0.2959968 α lambda -0.1411876E-03 maximum displ.: 0.1282393 α in ANC's #8, #3, #9, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -133.2725491 -0.133273E+03 0.794E-02 1.21 0.0 T 2 -133.2725430 0.613197E-05 0.828E-02 1.22 1.0 T 3 -133.2725636 -0.206359E-04 0.337E-02 1.21 1.0 T 4 -133.2725625 0.113665E-05 0.236E-02 1.21 1.0 T 5 -133.2725654 -0.292199E-05 0.542E-03 1.21 2.1 T 6 -133.2725655 -0.122786E-06 0.390E-03 1.21 3.0 T 7 -133.2725656 -0.599413E-07 0.215E-03 1.21 5.4 T 8 -133.2725656 -0.329456E-07 0.165E-03 1.21 7.0 T 9 -133.2725656 -0.147884E-07 0.112E-03 1.21 10.4 T 10 -133.2725656 -0.573746E-08 0.809E-04 1.21 14.4 T 11 -133.2725656 -0.521376E-08 0.366E-04 1.21 31.7 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.027 sec * total energy : -131.5792004 Eh change -0.6338617E-04 Eh gradient norm : 0.0070966 Eh/α predicted -0.7678042E-04 ( 21.13%) displ. norm : 0.2031272 α lambda -0.1338139E-03 maximum displ.: 0.0891461 α in ANC's #8, #3, #9, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -133.2726611 -0.133273E+03 0.506E-02 1.21 0.0 T 2 -133.2726584 0.271822E-05 0.506E-02 1.21 1.0 T 3 -133.2726636 -0.512859E-05 0.276E-02 1.21 1.0 T 4 -133.2726641 -0.570476E-06 0.129E-02 1.21 1.0 T 5 -133.2726648 -0.707721E-06 0.291E-03 1.21 4.0 T 6 -133.2726648 -0.980816E-08 0.202E-03 1.21 5.8 T 7 -133.2726649 -0.264466E-07 0.150E-03 1.21 7.8 T 8 -133.2726649 -0.146176E-07 0.950E-04 1.21 12.2 T 9 -133.2726649 -0.246268E-08 0.723E-04 1.21 16.1 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.028 sec * total energy : -131.5793017 Eh change -0.1012673E-03 Eh gradient norm : 0.0048736 Eh/α predicted -0.6967037E-04 ( -31.20%) displ. norm : 0.3234061 α lambda -0.1703248E-03 maximum displ.: 0.1524319 α in ANC's #8, #9, #3, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -133.2733008 -0.133273E+03 0.758E-02 1.22 0.0 T 2 -133.2732924 0.831239E-05 0.654E-02 1.21 1.0 T 3 -133.2733047 -0.122108E-04 0.492E-02 1.21 1.0 T 4 -133.2733105 -0.584757E-05 0.218E-02 1.22 1.0 T 5 -133.2733148 -0.427863E-05 0.642E-03 1.21 1.8 T 6 -133.2733149 -0.137433E-06 0.356E-03 1.21 3.3 T 7 -133.2733150 -0.539052E-07 0.260E-03 1.21 4.5 T 8 -133.2733150 -0.550852E-07 0.157E-03 1.21 7.4 T 9 -133.2733150 -0.972710E-08 0.118E-03 1.21 9.9 T 10 -133.2733150 -0.948324E-08 0.690E-04 1.21 16.9 T 11 -133.2733151 -0.562446E-08 0.384E-04 1.21 30.3 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.027 sec * total energy : -131.5794257 Eh change -0.1240677E-03 Eh gradient norm : 0.0040526 Eh/α predicted -0.9407359E-04 ( -24.18%) displ. norm : 0.3720421 α lambda -0.1359074E-03 maximum displ.: 0.1727580 α in ANC's #8, #3, #1, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -133.2730043 -0.133273E+03 0.871E-02 1.21 0.0 T 2 -133.2730045 -0.123250E-06 0.716E-02 1.20 1.0 T 3 -133.2730100 -0.554567E-05 0.506E-02 1.20 1.0 T 4 -133.2730117 -0.172858E-05 0.303E-02 1.21 1.0 T 5 -133.2730144 -0.262830E-05 0.458E-03 1.21 2.5 T 6 -133.2730144 -0.281872E-07 0.368E-03 1.21 3.2 T 7 -133.2730145 -0.827454E-07 0.242E-03 1.21 4.8 T 8 -133.2730146 -0.693715E-07 0.159E-03 1.21 7.3 T 9 -133.2730145 0.122884E-07 0.154E-03 1.21 7.6 T 10 -133.2730146 -0.499984E-07 0.644E-04 1.21 18.1 T 11 -133.2730146 -0.654916E-08 0.398E-04 1.21 29.2 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.027 sec * total energy : -131.5795356 Eh change -0.1098490E-03 Eh gradient norm : 0.0048449 Eh/α predicted -0.7736224E-04 ( -29.57%) displ. norm : 0.4419960 α lambda -0.1567174E-03 maximum displ.: 0.2036920 α in ANC's #8, #3, #1, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -133.2726947 -0.133273E+03 0.100E-01 1.20 0.0 T 2 -133.2726929 0.187037E-05 0.761E-02 1.20 1.0 T 3 -133.2726956 -0.275072E-05 0.619E-02 1.20 1.0 T 4 -133.2727027 -0.707577E-05 0.308E-02 1.20 1.0 T 5 -133.2727054 -0.271012E-05 0.507E-03 1.20 2.3 T 6 -133.2727054 -0.345080E-07 0.443E-03 1.20 2.6 T 7 -133.2727055 -0.102425E-06 0.258E-03 1.20 4.5 T 8 -133.2727056 -0.372879E-07 0.170E-03 1.20 6.8 T 9 -133.2727056 -0.109101E-07 0.158E-03 1.20 7.4 T 10 -133.2727056 -0.100316E-07 0.503E-04 1.20 23.1 T 11 -133.2727056 -0.465334E-08 0.243E-04 1.20 47.9 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.027 sec * total energy : -131.5796583 Eh change -0.1226982E-03 Eh gradient norm : 0.0048430 Eh/α predicted -0.9366794E-04 ( -23.66%) displ. norm : 0.4374660 α lambda -0.1390731E-03 maximum displ.: 0.1962646 α in ANC's #8, #1, #3, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -133.2725763 -0.133273E+03 0.106E-01 1.19 0.0 T 2 -133.2725681 0.824719E-05 0.943E-02 1.19 1.0 T 3 -133.2725846 -0.165783E-04 0.560E-02 1.19 1.0 T 4 -133.2725875 -0.284319E-05 0.375E-02 1.19 1.0 T 5 -133.2725910 -0.354537E-05 0.562E-03 1.19 2.1 T 6 -133.2725911 -0.434132E-07 0.515E-03 1.19 2.3 T 7 -133.2725912 -0.985405E-07 0.243E-03 1.19 4.8 T 8 -133.2725912 -0.359624E-07 0.191E-03 1.19 6.1 T 9 -133.2725912 -0.109939E-07 0.155E-03 1.19 7.5 T 10 -133.2725912 -0.214249E-07 0.549E-04 1.19 21.2 T 11 -133.2725912 -0.339639E-09 0.433E-04 1.19 26.8 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.027 sec * total energy : -131.5797676 Eh change -0.1092870E-03 Eh gradient norm : 0.0040258 Eh/α predicted -0.8285028E-04 ( -24.19%) displ. norm : 0.4493821 α lambda -0.1319863E-03 maximum displ.: 0.2029990 α in ANC's #1, #8, #3, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -133.2727297 -0.133273E+03 0.101E-01 1.19 0.0 T 2 -133.2727303 -0.618530E-06 0.746E-02 1.19 1.0 T 3 -133.2727296 0.717351E-06 0.702E-02 1.19 1.0 T 4 -133.2727366 -0.693633E-05 0.238E-02 1.19 1.0 T 5 -133.2727385 -0.191975E-05 0.565E-03 1.19 2.1 T 6 -133.2727385 0.328107E-07 0.471E-03 1.19 2.5 T 7 -133.2727386 -0.153752E-06 0.286E-03 1.19 4.1 T 8 -133.2727387 -0.788051E-07 0.182E-03 1.19 6.4 T 9 -133.2727387 0.292746E-07 0.186E-03 1.19 6.2 T 10 -133.2727387 -0.612042E-07 0.548E-04 1.19 21.2 T 11 -133.2727387 -0.806665E-08 0.273E-04 1.19 42.6 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.027 sec * total energy : -131.5798743 Eh change -0.1067159E-03 Eh gradient norm : 0.0031759 Eh/α predicted -0.7932486E-04 ( -25.67%) displ. norm : 0.5006255 α lambda -0.1428522E-03 maximum displ.: 0.2345566 α in ANC's #1, #3, #8, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -133.2724863 -0.133272E+03 0.121E-01 1.18 0.0 T 2 -133.2724787 0.756581E-05 0.107E-01 1.19 1.0 T 3 -133.2724979 -0.191656E-04 0.688E-02 1.18 1.0 T 4 -133.2724989 -0.106475E-05 0.382E-02 1.18 1.0 T 5 -133.2725056 -0.668471E-05 0.729E-03 1.19 1.6 T 6 -133.2725057 -0.654307E-07 0.630E-03 1.19 1.8 T 7 -133.2725059 -0.230124E-06 0.302E-03 1.19 3.8 T 8 -133.2725060 -0.741825E-07 0.230E-03 1.19 5.1 T 9 -133.2725060 -0.198764E-07 0.185E-03 1.19 6.3 T 10 -133.2725060 -0.285244E-07 0.849E-04 1.19 13.7 T 11 -133.2725060 -0.178403E-07 0.426E-04 1.19 27.3 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.027 sec * total energy : -131.5799861 Eh change -0.1118009E-03 Eh gradient norm : 0.0036316 Eh/α predicted -0.8932920E-04 ( -20.10%) displ. norm : 0.4231479 α lambda -0.1385773E-03 maximum displ.: 0.2069095 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -133.2745347 -0.133275E+03 0.940E-02 1.19 0.0 T 2 -133.2745313 0.342792E-05 0.710E-02 1.19 1.0 T 3 -133.2745301 0.117608E-05 0.662E-02 1.19 1.0 T 4 -133.2745430 -0.129007E-04 0.194E-02 1.19 1.0 T 5 -133.2745460 -0.294294E-05 0.665E-03 1.19 1.7 T 6 -133.2745461 -0.861541E-07 0.495E-03 1.19 2.3 T 7 -133.2745462 -0.131530E-06 0.326E-03 1.19 3.6 T 8 -133.2745463 -0.697895E-07 0.199E-03 1.19 5.8 T 9 -133.2745463 -0.926880E-08 0.162E-03 1.19 7.2 T 10 -133.2745463 -0.192346E-07 0.588E-04 1.19 19.8 T 11 -133.2745463 -0.491781E-08 0.397E-04 1.19 29.3 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.027 sec * total energy : -131.5800944 Eh change -0.1082801E-03 Eh gradient norm : 0.0044062 Eh/α predicted -0.8169892E-04 ( -24.55%) displ. norm : 0.5168276 α lambda -0.1539789E-03 maximum displ.: 0.2537840 α in ANC's #1, #3, #8, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -133.2718252 -0.133272E+03 0.117E-01 1.18 0.0 T 2 -133.2718144 0.108198E-04 0.918E-02 1.20 1.0 T 3 -133.2718192 -0.478171E-05 0.802E-02 1.19 1.0 T 4 -133.2718356 -0.164581E-04 0.237E-02 1.19 1.0 T 5 -133.2718424 -0.677439E-05 0.802E-03 1.19 1.4 T 6 -133.2718426 -0.152337E-06 0.655E-03 1.19 1.8 T 7 -133.2718427 -0.157464E-06 0.306E-03 1.19 3.8 T 8 -133.2718428 -0.110089E-06 0.216E-03 1.19 5.4 T 9 -133.2718428 -0.949910E-09 0.198E-03 1.19 5.9 T 10 -133.2718429 -0.381397E-07 0.839E-04 1.19 13.9 T 11 -133.2718429 -0.665241E-08 0.426E-04 1.19 27.3 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.027 sec * total energy : -131.5802120 Eh change -0.1176395E-03 Eh gradient norm : 0.0050501 Eh/α predicted -0.9755523E-04 ( -17.07%) displ. norm : 0.4543598 α lambda -0.1800487E-03 maximum displ.: 0.2236840 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -133.2753810 -0.133275E+03 0.908E-02 1.19 0.0 T 2 -133.2753746 0.641331E-05 0.665E-02 1.20 1.0 T 3 -133.2753730 0.158036E-05 0.618E-02 1.19 1.0 T 4 -133.2753910 -0.180167E-04 0.209E-02 1.19 1.0 T 5 -133.2753971 -0.606026E-05 0.735E-03 1.20 1.6 T 6 -133.2753973 -0.218265E-06 0.516E-03 1.20 2.3 T 7 -133.2753974 -0.572581E-07 0.299E-03 1.20 3.9 T 8 -133.2753975 -0.104295E-06 0.198E-03 1.20 5.9 T 9 -133.2753975 -0.143548E-07 0.153E-03 1.20 7.6 T 10 -133.2753975 -0.992625E-08 0.745E-04 1.20 15.6 T 11 -133.2753975 -0.942239E-08 0.474E-04 1.20 24.5 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.028 sec * total energy : -131.5803361 Eh change -0.1240590E-03 Eh gradient norm : 0.0044514 Eh/α predicted -0.1086136E-03 ( -12.45%) displ. norm : 0.4772289 α lambda -0.1401403E-03 maximum displ.: 0.2423842 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -133.2729847 -0.133273E+03 0.983E-02 1.20 0.0 T 2 -133.2729780 0.670770E-05 0.750E-02 1.20 1.0 T 3 -133.2729790 -0.104667E-05 0.632E-02 1.20 1.0 T 4 -133.2729952 -0.161921E-04 0.231E-02 1.20 1.0 T 5 -133.2729984 -0.319772E-05 0.633E-03 1.20 1.8 T 6 -133.2729986 -0.120905E-06 0.435E-03 1.20 2.7 T 7 -133.2729986 -0.750075E-07 0.335E-03 1.20 3.5 T 8 -133.2729987 -0.689899E-07 0.172E-03 1.20 6.7 T 9 -133.2729987 -0.105583E-07 0.135E-03 1.20 8.6 T 10 -133.2729987 -0.702391E-08 0.783E-04 1.20 14.8 T 11 -133.2729987 -0.877603E-08 0.376E-04 1.20 30.9 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.027 sec * total energy : -131.5804458 Eh change -0.1097124E-03 Eh gradient norm : 0.0041264 Eh/α predicted -0.8603277E-04 ( -21.58%) displ. norm : 0.4062284 α lambda -0.1288427E-03 maximum displ.: 0.2079587 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -133.2730116 -0.133273E+03 0.741E-02 1.21 0.0 T 2 -133.2730114 0.198863E-06 0.533E-02 1.21 1.0 T 3 -133.2730093 0.205207E-05 0.470E-02 1.21 1.0 T 4 -133.2730179 -0.856534E-05 0.144E-02 1.21 1.0 T 5 -133.2730202 -0.225514E-05 0.543E-03 1.21 2.1 T 6 -133.2730203 -0.131490E-06 0.305E-03 1.21 3.8 T 7 -133.2730203 0.485340E-08 0.216E-03 1.21 5.4 T 8 -133.2730203 -0.523809E-07 0.148E-03 1.21 7.8 T 9 -133.2730203 -0.166502E-07 0.124E-03 1.21 9.4 T 10 -133.2730204 -0.346921E-07 0.633E-04 1.21 18.4 T 11 -133.2730204 -0.399379E-08 0.308E-04 1.21 37.7 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.027 sec * total energy : -131.5805520 Eh change -0.1062107E-03 Eh gradient norm : 0.0034456 Eh/α predicted -0.7505300E-04 ( -29.34%) displ. norm : 0.4656869 α lambda -0.1365060E-03 maximum displ.: 0.2425655 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -133.2724878 -0.133272E+03 0.804E-02 1.21 0.0 T 2 -133.2724886 -0.738668E-06 0.526E-02 1.21 1.0 T 3 -133.2724766 0.119209E-04 0.516E-02 1.21 1.0 T 4 -133.2724906 -0.139159E-04 0.203E-02 1.21 1.0 T 5 -133.2724957 -0.516842E-05 0.569E-03 1.21 2.0 T 6 -133.2724959 -0.219761E-06 0.433E-03 1.21 2.7 T 7 -133.2724960 -0.643714E-07 0.247E-03 1.21 4.7 T 8 -133.2724960 -0.349196E-07 0.168E-03 1.21 6.9 T 9 -133.2724961 -0.104179E-07 0.131E-03 1.21 8.9 T 10 -133.2724961 -0.982536E-08 0.642E-04 1.21 18.1 T 11 -133.2724961 -0.386265E-08 0.311E-04 1.21 37.3 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.027 sec * total energy : -131.5806642 Eh change -0.1122517E-03 Eh gradient norm : 0.0033974 Eh/α predicted -0.8305624E-04 ( -26.01%) displ. norm : 0.5141845 α lambda -0.1404101E-03 maximum displ.: 0.2721663 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -133.2722109 -0.133272E+03 0.863E-02 1.21 0.0 T 2 -133.2722076 0.329837E-05 0.588E-02 1.21 1.0 T 3 -133.2721921 0.154775E-04 0.580E-02 1.21 1.0 T 4 -133.2722133 -0.212562E-04 0.292E-02 1.21 1.0 T 5 -133.2722212 -0.786997E-05 0.548E-03 1.21 2.1 T 6 -133.2722213 -0.132151E-06 0.488E-03 1.21 2.4 T 7 -133.2722214 -0.550422E-07 0.287E-03 1.21 4.1 T 8 -133.2722215 -0.568170E-07 0.177E-03 1.21 6.6 T 9 -133.2722215 -0.124287E-07 0.146E-03 1.21 7.9 T 10 -133.2722215 -0.120400E-07 0.605E-04 1.21 19.2 T 11 -133.2722215 -0.388812E-08 0.185E-04 1.21 62.8 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.027 sec * total energy : -131.5807783 Eh change -0.1140335E-03 Eh gradient norm : 0.0037575 Eh/α predicted -0.8876762E-04 ( -22.16%) displ. norm : 0.5573387 α lambda -0.1498649E-03 maximum displ.: 0.2996238 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -133.2722464 -0.133272E+03 0.924E-02 1.21 0.0 T 2 -133.2722382 0.822788E-05 0.675E-02 1.22 1.0 T 3 -133.2722298 0.836421E-05 0.632E-02 1.21 1.0 T 4 -133.2722523 -0.224624E-04 0.321E-02 1.21 1.0 T 5 -133.2722597 -0.745806E-05 0.569E-03 1.21 2.0 T 6 -133.2722598 -0.982819E-07 0.500E-03 1.21 2.3 T 7 -133.2722599 -0.906418E-07 0.334E-03 1.21 3.5 T 8 -133.2722600 -0.630199E-07 0.204E-03 1.21 5.7 T 9 -133.2722600 -0.201026E-07 0.159E-03 1.21 7.3 T 10 -133.2722600 -0.110406E-07 0.668E-04 1.21 17.4 T 11 -133.2722600 -0.516135E-08 0.257E-04 1.21 45.2 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.027 sec * total energy : -131.5809034 Eh change -0.1251220E-03 Eh gradient norm : 0.0041504 Eh/α predicted -0.9820973E-04 ( -21.51%) displ. norm : 0.5805093 α lambda -0.1666744E-03 maximum displ.: 0.3172436 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -133.2732211 -0.133273E+03 0.940E-02 1.21 0.0 T 2 -133.2732106 0.105142E-04 0.774E-02 1.22 1.0 T 3 -133.2732210 -0.104445E-04 0.601E-02 1.21 1.0 T 4 -133.2732301 -0.912969E-05 0.330E-02 1.21 1.0 T 5 -133.2732374 -0.730297E-05 0.582E-03 1.21 2.0 T 6 -133.2732375 -0.620632E-07 0.482E-03 1.21 2.4 T 7 -133.2732377 -0.166731E-06 0.332E-03 1.21 3.5 T 8 -133.2732378 -0.773267E-07 0.215E-03 1.21 5.4 T 9 -133.2732378 -0.242846E-07 0.156E-03 1.21 7.4 T 10 -133.2732378 -0.245180E-07 0.884E-04 1.21 13.1 T 11 -133.2732378 -0.551486E-08 0.250E-04 1.21 46.5 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.027 sec * total energy : -131.5810394 Eh change -0.1360128E-03 Eh gradient norm : 0.0043498 Eh/α predicted -0.1114250E-03 ( -18.08%) displ. norm : 0.5727940 α lambda -0.1820452E-03 maximum displ.: 0.3172330 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -133.2744889 -0.133274E+03 0.960E-02 1.21 0.0 T 2 -133.2744794 0.947498E-05 0.864E-02 1.21 1.0 T 3 -133.2744959 -0.164763E-04 0.577E-02 1.21 1.0 T 4 -133.2744990 -0.313650E-05 0.300E-02 1.21 1.0 T 5 -133.2745050 -0.597508E-05 0.646E-03 1.21 1.8 T 6 -133.2745050 0.590627E-07 0.600E-03 1.21 1.9 T 7 -133.2745053 -0.302325E-06 0.346E-03 1.21 3.4 T 8 -133.2745054 -0.960545E-07 0.238E-03 1.21 4.9 T 9 -133.2745054 -0.254775E-07 0.201E-03 1.21 5.8 T 10 -133.2745054 -0.389137E-07 0.918E-04 1.21 12.7 T 11 -133.2745054 -0.957866E-08 0.332E-04 1.21 35.0 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.027 sec * total energy : -131.5811930 Eh change -0.1536280E-03 Eh gradient norm : 0.0044833 Eh/α predicted -0.1208916E-03 ( -21.31%) displ. norm : 0.6361097 α lambda -0.2295438E-03 maximum displ.: 0.3516333 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -133.2750031 -0.133275E+03 0.108E-01 1.20 0.0 T 2 -133.2749938 0.924130E-05 0.107E-01 1.21 1.0 T 3 -133.2750161 -0.222037E-04 0.599E-02 1.20 1.0 T 4 -133.2750157 0.351897E-06 0.312E-02 1.20 1.0 T 5 -133.2750216 -0.593069E-05 0.719E-03 1.21 1.6 T 6 -133.2750215 0.164923E-06 0.674E-03 1.20 1.7 T 7 -133.2750219 -0.448104E-06 0.395E-03 1.20 2.9 T 8 -133.2750220 -0.127491E-06 0.282E-03 1.21 4.1 T 9 -133.2750221 -0.567203E-07 0.236E-03 1.20 4.9 T 10 -133.2750221 -0.360026E-07 0.103E-03 1.20 11.2 T 11 -133.2750222 -0.167307E-07 0.444E-04 1.20 26.2 T 12 -133.2750222 -0.421051E-08 0.260E-04 1.20 44.7 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.028 sec * total energy : -131.5813780 Eh change -0.1850092E-03 Eh gradient norm : 0.0052070 Eh/α predicted -0.1612165E-03 ( -12.86%) displ. norm : 0.6377490 α lambda -0.2243113E-03 maximum displ.: 0.3519385 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -133.2739870 -0.133274E+03 0.107E-01 1.20 0.0 T 2 -133.2739800 0.705678E-05 0.100E-01 1.20 1.0 T 3 -133.2739967 -0.167116E-04 0.611E-02 1.20 1.0 T 4 -133.2739998 -0.313123E-05 0.277E-02 1.20 1.0 T 5 -133.2740032 -0.338398E-05 0.735E-03 1.20 1.6 T 6 -133.2740033 -0.109928E-06 0.655E-03 1.20 1.8 T 7 -133.2740035 -0.173329E-06 0.377E-03 1.20 3.1 T 8 -133.2740036 -0.658578E-07 0.268E-03 1.20 4.3 T 9 -133.2740036 -0.436931E-07 0.204E-03 1.20 5.7 T 10 -133.2740036 -0.167232E-07 0.822E-04 1.20 14.1 T 11 -133.2740036 -0.116085E-07 0.299E-04 1.20 38.8 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.027 sec * total energy : -131.5815673 Eh change -0.1892337E-03 Eh gradient norm : 0.0058142 Eh/α predicted -0.1577776E-03 ( -16.62%) displ. norm : 0.5867541 α lambda -0.2470909E-03 maximum displ.: 0.3152322 α in ANC's #1, #4, #2, ... * RMSD in coord.: 1.0660964 α energy gain -0.2736587E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9698511609495610E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010098 0.010231 0.010343 0.010367 0.010562 0.010727 0.011023 0.011054 0.011330 0.011485 0.011588 Highest eigenvalues 2.157047 2.176965 2.319282 2.323388 2.326095 2.341067 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -133.2773992 -0.133277E+03 0.102E-01 1.20 0.0 T 2 -133.2773768 0.223740E-04 0.973E-02 1.20 1.0 T 3 -133.2774063 -0.294775E-04 0.580E-02 1.20 1.0 T 4 -133.2774154 -0.911262E-05 0.245E-02 1.20 1.0 T 5 -133.2774189 -0.351219E-05 0.880E-03 1.20 1.3 T 6 -133.2774193 -0.332322E-06 0.678E-03 1.20 1.7 T 7 -133.2774195 -0.211105E-06 0.401E-03 1.20 2.9 T 8 -133.2774196 -0.778283E-07 0.301E-03 1.20 3.9 T 9 -133.2774196 -0.332961E-07 0.191E-03 1.20 6.1 T 10 -133.2774196 -0.629188E-08 0.896E-04 1.20 13.0 T 11 -133.2774196 -0.222758E-07 0.440E-04 1.20 26.4 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.027 sec * total energy : -131.5817427 Eh change -0.1754496E-03 Eh gradient norm : 0.0064824 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0604944 α lambda -0.8574044E-04 maximum displ.: 0.0244438 α in ANC's #6, #1, #28, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -133.2762506 -0.133276E+03 0.261E-02 1.20 0.0 T 2 -133.2762498 0.859378E-06 0.267E-02 1.20 1.0 T 3 -133.2762533 -0.356826E-05 0.138E-02 1.20 1.0 T 4 -133.2762529 0.446419E-06 0.699E-03 1.20 1.7 T 5 -133.2762539 -0.100799E-05 0.283E-03 1.20 4.1 T 6 -133.2762539 -0.540448E-07 0.140E-03 1.20 8.3 T 7 -133.2762539 -0.487788E-08 0.830E-04 1.20 14.0 T 8 -133.2762540 -0.447488E-08 0.616E-04 1.20 18.9 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.028 sec * total energy : -131.5818257 Eh change -0.8295050E-04 Eh gradient norm : 0.0031695 Eh/α predicted -0.5607558E-04 ( -32.40%) displ. norm : 0.1295256 α lambda -0.1224268E-03 maximum displ.: 0.0593056 α in ANC's #6, #1, #28, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -133.2750463 -0.133275E+03 0.505E-02 1.21 0.0 T 2 -133.2750437 0.257526E-05 0.573E-02 1.20 1.0 T 3 -133.2750562 -0.125486E-04 0.212E-02 1.21 1.0 T 4 -133.2750544 0.178150E-05 0.147E-02 1.20 1.0 T 5 -133.2750570 -0.254879E-05 0.523E-03 1.20 2.2 T 6 -133.2750573 -0.259410E-06 0.246E-03 1.20 4.7 T 7 -133.2750573 -0.249522E-07 0.146E-03 1.20 8.0 T 8 -133.2750573 -0.800864E-08 0.106E-03 1.20 11.0 T 9 -133.2750573 -0.127700E-07 0.761E-04 1.20 15.3 T 10 -133.2750573 -0.142347E-08 0.558E-04 1.20 20.8 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.028 sec * total energy : -131.5818913 Eh change -0.6567078E-04 Eh gradient norm : 0.0034369 Eh/α predicted -0.6224235E-04 ( -5.22%) displ. norm : 0.1765957 α lambda -0.1322522E-03 maximum displ.: 0.0836377 α in ANC's #6, #1, #28, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -133.2742162 -0.133274E+03 0.751E-02 1.20 0.0 T 2 -133.2742101 0.608296E-05 0.849E-02 1.19 1.0 T 3 -133.2742321 -0.219316E-04 0.256E-02 1.19 1.0 T 4 -133.2742284 0.366471E-05 0.261E-02 1.19 1.0 T 5 -133.2742336 -0.524652E-05 0.527E-03 1.19 2.2 T 6 -133.2742338 -0.169482E-06 0.325E-03 1.19 3.6 T 7 -133.2742338 -0.269895E-07 0.168E-03 1.19 6.9 T 8 -133.2742338 -0.123542E-07 0.133E-03 1.19 8.8 T 9 -133.2742338 -0.677821E-08 0.684E-04 1.19 17.0 T 10 -133.2742339 -0.105248E-08 0.554E-04 1.19 21.0 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.027 sec * total energy : -131.5818559 Eh change 0.3548621E-04 Eh gradient norm : 0.0078968 Eh/α predicted -0.6818843E-04 (-292.15%) displ. norm : 0.0431617 α lambda -0.1716322E-03 maximum displ.: 0.0230749 α in ANC's #34, #28, #26, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -133.2756746 -0.133276E+03 0.401E-02 1.20 0.0 T 2 -133.2756729 0.167915E-05 0.497E-02 1.20 1.0 T 3 -133.2756808 -0.789117E-05 0.114E-02 1.20 1.0 T 4 -133.2756806 0.231878E-06 0.124E-02 1.20 1.0 T 5 -133.2756812 -0.598308E-06 0.269E-03 1.20 4.3 T 6 -133.2756812 -0.378285E-07 0.142E-03 1.20 8.2 T 7 -133.2756812 -0.410856E-08 0.697E-04 1.20 16.7 T 8 -133.2756812 -0.174282E-08 0.642E-04 1.20 18.1 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.028 sec * total energy : -131.5819561 Eh change -0.1002012E-03 Eh gradient norm : 0.0032413 Eh/α predicted -0.8597874E-04 ( -14.19%) displ. norm : 0.0626903 α lambda -0.4073155E-04 maximum displ.: 0.0351746 α in ANC's #6, #1, #2, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -133.2762854 -0.133276E+03 0.187E-02 1.20 0.0 T 2 -133.2762849 0.455666E-06 0.199E-02 1.20 1.0 T 3 -133.2762860 -0.107680E-05 0.919E-03 1.20 1.3 T 4 -133.2762859 0.949027E-07 0.590E-03 1.20 2.0 T 5 -133.2762862 -0.234816E-06 0.109E-03 1.20 10.6 T 6 -133.2762862 -0.529249E-08 0.729E-04 1.20 15.9 T 7 -133.2762862 -0.255062E-08 0.695E-04 1.20 16.7 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.028 sec * total energy : -131.5819869 Eh change -0.3087720E-04 Eh gradient norm : 0.0017949 Eh/α predicted -0.2044871E-04 ( -33.77%) displ. norm : 0.2519234 α lambda -0.6528692E-04 maximum displ.: 0.1419579 α in ANC's #6, #1, #2, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -133.2773273 -0.133277E+03 0.592E-02 1.20 0.0 T 2 -133.2773275 -0.171039E-06 0.441E-02 1.20 1.0 T 3 -133.2773266 0.936745E-06 0.444E-02 1.20 1.0 T 4 -133.2773299 -0.331957E-05 0.739E-03 1.20 1.6 T 5 -133.2773303 -0.407937E-06 0.368E-03 1.20 3.2 T 6 -133.2773303 -0.943578E-08 0.265E-03 1.20 4.4 T 7 -133.2773303 -0.502547E-07 0.174E-03 1.20 6.7 T 8 -133.2773303 -0.108639E-07 0.111E-03 1.20 10.5 T 9 -133.2773304 -0.442873E-08 0.747E-04 1.20 15.6 T 10 -133.2773304 -0.119022E-08 0.641E-04 1.20 18.1 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.028 sec * total energy : -131.5820506 Eh change -0.6368040E-04 Eh gradient norm : 0.0033273 Eh/α predicted -0.3356749E-04 ( -47.29%) displ. norm : 0.1670628 α lambda -0.5223320E-04 maximum displ.: 0.0942211 α in ANC's #6, #1, #2, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -133.2770802 -0.133277E+03 0.386E-02 1.20 0.0 T 2 -133.2770769 0.329498E-05 0.278E-02 1.20 1.0 T 3 -133.2770728 0.413204E-05 0.256E-02 1.20 1.0 T 4 -133.2770809 -0.804921E-05 0.109E-02 1.20 1.1 T 5 -133.2770830 -0.217275E-05 0.338E-03 1.20 3.4 T 6 -133.2770832 -0.134916E-06 0.206E-03 1.20 5.7 T 7 -133.2770832 -0.199223E-07 0.106E-03 1.20 11.0 T 8 -133.2770832 -0.723907E-08 0.833E-04 1.20 14.0 T 9 -133.2770832 -0.199179E-08 0.595E-04 1.20 19.5 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.028 sec * total energy : -131.5820950 Eh change -0.4439542E-04 Eh gradient norm : 0.0029859 Eh/α predicted -0.2684748E-04 ( -39.53%) displ. norm : 0.2510916 α lambda -0.7469229E-04 maximum displ.: 0.1430592 α in ANC's #6, #1, #2, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -133.2766633 -0.133277E+03 0.558E-02 1.20 0.0 T 2 -133.2766588 0.453405E-05 0.386E-02 1.20 1.0 T 3 -133.2766462 0.125475E-04 0.381E-02 1.20 1.0 T 4 -133.2766646 -0.184339E-04 0.129E-02 1.20 1.0 T 5 -133.2766678 -0.311355E-05 0.449E-03 1.20 2.6 T 6 -133.2766680 -0.239515E-06 0.319E-03 1.20 3.6 T 7 -133.2766681 -0.941514E-07 0.167E-03 1.20 7.0 T 8 -133.2766681 -0.145014E-07 0.127E-03 1.20 9.2 T 9 -133.2766681 -0.547087E-08 0.896E-04 1.20 13.0 T 10 -133.2766681 -0.383139E-08 0.502E-04 1.20 23.2 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.028 sec * total energy : -131.5821561 Eh change -0.6108769E-04 Eh gradient norm : 0.0018273 Eh/α predicted -0.3970096E-04 ( -35.01%) displ. norm : 0.4405994 α lambda -0.7200898E-04 maximum displ.: 0.2533240 α in ANC's #6, #1, #2, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -133.2758811 -0.133276E+03 0.963E-02 1.19 0.0 T 2 -133.2758710 0.100258E-04 0.660E-02 1.19 1.0 T 3 -133.2758392 0.318309E-04 0.683E-02 1.19 1.0 T 4 -133.2758871 -0.479130E-04 0.190E-02 1.19 1.0 T 5 -133.2758922 -0.508266E-05 0.729E-03 1.19 1.6 T 6 -133.2758926 -0.379527E-06 0.576E-03 1.19 2.0 T 7 -133.2758929 -0.354291E-06 0.281E-03 1.19 4.1 T 8 -133.2758930 -0.416186E-07 0.219E-03 1.19 5.3 T 9 -133.2758930 -0.202525E-07 0.162E-03 1.19 7.2 T 10 -133.2758930 -0.139896E-07 0.756E-04 1.19 15.4 T 11 -133.2758930 -0.832048E-08 0.338E-04 1.19 34.4 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.027 sec * total energy : -131.5822334 Eh change -0.7735566E-04 Eh gradient norm : 0.0024924 Eh/α predicted -0.3911494E-04 ( -49.43%) displ. norm : 0.2107400 α lambda -0.5031412E-04 maximum displ.: 0.1230525 α in ANC's #6, #1, #2, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -133.2764134 -0.133276E+03 0.441E-02 1.19 0.0 T 2 -133.2764129 0.422759E-06 0.304E-02 1.19 1.0 T 3 -133.2764101 0.283999E-05 0.332E-02 1.19 1.0 T 4 -133.2764147 -0.461805E-05 0.667E-03 1.19 1.7 T 5 -133.2764150 -0.313706E-06 0.313E-03 1.19 3.7 T 6 -133.2764150 -0.167322E-07 0.266E-03 1.19 4.4 T 7 -133.2764151 -0.379846E-07 0.144E-03 1.19 8.1 T 8 -133.2764151 -0.102044E-07 0.987E-04 1.19 11.8 T 9 -133.2764151 -0.460037E-08 0.840E-04 1.19 13.8 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.028 sec * total energy : -131.5822782 Eh change -0.4473457E-04 Eh gradient norm : 0.0024072 Eh/α predicted -0.2627716E-04 ( -41.26%) displ. norm : 0.3760747 α lambda -0.9697831E-04 maximum displ.: 0.2177229 α in ANC's #6, #1, #2, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -133.2773018 -0.133277E+03 0.769E-02 1.19 0.0 T 2 -133.2773028 -0.955541E-06 0.541E-02 1.19 1.0 T 3 -133.2773003 0.244411E-05 0.576E-02 1.19 1.0 T 4 -133.2773061 -0.581756E-05 0.142E-02 1.19 1.0 T 5 -133.2773070 -0.861590E-06 0.487E-03 1.19 2.4 T 6 -133.2773070 -0.273762E-07 0.313E-03 1.19 3.7 T 7 -133.2773071 -0.376710E-07 0.262E-03 1.19 4.4 T 8 -133.2773071 -0.715746E-07 0.172E-03 1.19 6.8 T 9 -133.2773071 0.195123E-07 0.151E-03 1.19 7.7 T 10 -133.2773072 -0.528075E-07 0.640E-04 1.19 18.2 T 11 -133.2773072 -0.572390E-08 0.185E-04 1.19 62.8 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.027 sec * total energy : -131.5823578 Eh change -0.7958254E-04 Eh gradient norm : 0.0020042 Eh/α predicted -0.5535182E-04 ( -30.45%) displ. norm : 0.4712115 α lambda -0.9994172E-04 maximum displ.: 0.2746491 α in ANC's #6, #1, #2, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -133.2770431 -0.133277E+03 0.933E-02 1.19 0.0 T 2 -133.2770436 -0.530003E-06 0.677E-02 1.19 1.0 T 3 -133.2770414 0.223009E-05 0.683E-02 1.19 1.0 T 4 -133.2770496 -0.823636E-05 0.186E-02 1.19 1.0 T 5 -133.2770513 -0.165667E-05 0.598E-03 1.19 1.9 T 6 -133.2770513 -0.478057E-07 0.427E-03 1.19 2.7 T 7 -133.2770514 -0.102778E-06 0.362E-03 1.19 3.2 T 8 -133.2770515 -0.843178E-07 0.211E-03 1.19 5.5 T 9 -133.2770515 -0.600357E-08 0.187E-03 1.19 6.2 T 10 -133.2770515 -0.339520E-07 0.608E-04 1.19 19.1 T 11 -133.2770515 -0.554817E-08 0.222E-04 1.19 52.3 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.028 sec * total energy : -131.5824408 Eh change -0.8299248E-04 Eh gradient norm : 0.0020426 Eh/α predicted -0.6107169E-04 ( -26.41%) displ. norm : 0.5011328 α lambda -0.1002136E-03 maximum displ.: 0.2893627 α in ANC's #6, #1, #2, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -133.2770211 -0.133277E+03 0.964E-02 1.19 0.0 T 2 -133.2770215 -0.344179E-06 0.710E-02 1.19 1.0 T 3 -133.2770206 0.840734E-06 0.671E-02 1.19 1.0 T 4 -133.2770281 -0.748939E-05 0.242E-02 1.19 1.0 T 5 -133.2770302 -0.210304E-05 0.628E-03 1.19 1.9 T 6 -133.2770303 -0.329088E-07 0.475E-03 1.19 2.4 T 7 -133.2770304 -0.112441E-06 0.402E-03 1.19 2.9 T 8 -133.2770305 -0.123555E-06 0.221E-03 1.19 5.3 T 9 -133.2770305 -0.158720E-07 0.164E-03 1.19 7.1 T 10 -133.2770306 -0.280494E-07 0.589E-04 1.19 19.7 T 11 -133.2770306 -0.455427E-08 0.218E-04 1.19 53.2 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.027 sec * total energy : -131.5825343 Eh change -0.9354392E-04 Eh gradient norm : 0.0025173 Eh/α predicted -0.6269550E-04 ( -32.98%) displ. norm : 0.6034945 α lambda -0.1288478E-03 maximum displ.: 0.3478003 α in ANC's #6, #1, #2, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -133.2764767 -0.133276E+03 0.113E-01 1.19 0.0 T 2 -133.2764764 0.328645E-06 0.827E-02 1.19 1.0 T 3 -133.2764744 0.197111E-05 0.783E-02 1.19 1.0 T 4 -133.2764855 -0.110706E-04 0.291E-02 1.19 1.0 T 5 -133.2764883 -0.286793E-05 0.744E-03 1.19 1.6 T 6 -133.2764884 -0.220689E-07 0.620E-03 1.19 1.9 T 7 -133.2764886 -0.222580E-06 0.443E-03 1.19 2.6 T 8 -133.2764887 -0.125830E-06 0.263E-03 1.19 4.4 T 9 -133.2764887 -0.186906E-07 0.222E-03 1.19 5.2 T 10 -133.2764888 -0.417637E-07 0.605E-04 1.19 19.2 T 11 -133.2764888 -0.708815E-08 0.274E-04 1.19 42.5 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.027 sec * total energy : -131.5826290 Eh change -0.9471181E-04 Eh gradient norm : 0.0030446 Eh/α predicted -0.8788982E-04 ( -7.20%) displ. norm : 0.3828247 α lambda -0.9958938E-04 maximum displ.: 0.2088595 α in ANC's #6, #1, #2, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -133.2780128 -0.133278E+03 0.690E-02 1.19 0.0 T 2 -133.2780125 0.262295E-06 0.508E-02 1.19 1.0 T 3 -133.2780122 0.337939E-06 0.453E-02 1.19 1.0 T 4 -133.2780157 -0.351183E-05 0.206E-02 1.19 1.0 T 5 -133.2780171 -0.144731E-05 0.492E-03 1.19 2.4 T 6 -133.2780171 -0.593946E-08 0.473E-03 1.19 2.5 T 7 -133.2780173 -0.126146E-06 0.264E-03 1.19 4.4 T 8 -133.2780173 -0.413458E-07 0.192E-03 1.19 6.1 T 9 -133.2780173 -0.172532E-07 0.165E-03 1.19 7.1 T 10 -133.2780174 -0.204912E-07 0.431E-04 1.19 26.9 T 11 -133.2780174 -0.321921E-08 0.263E-04 1.19 44.3 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.027 sec * total energy : -131.5827084 Eh change -0.7938348E-04 Eh gradient norm : 0.0028156 Eh/α predicted -0.5709588E-04 ( -28.08%) displ. norm : 0.4456492 α lambda -0.1141157E-03 maximum displ.: 0.2442217 α in ANC's #6, #1, #2, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -133.2771891 -0.133277E+03 0.854E-02 1.19 0.0 T 2 -133.2771883 0.736364E-06 0.603E-02 1.19 1.0 T 3 -133.2771848 0.357229E-05 0.594E-02 1.19 1.0 T 4 -133.2771929 -0.816940E-05 0.233E-02 1.19 1.0 T 5 -133.2771956 -0.264224E-05 0.551E-03 1.19 2.1 T 6 -133.2771956 0.170228E-07 0.533E-03 1.19 2.2 T 7 -133.2771957 -0.174984E-06 0.266E-03 1.19 4.4 T 8 -133.2771958 -0.386748E-07 0.208E-03 1.19 5.6 T 9 -133.2771958 -0.192872E-07 0.166E-03 1.19 7.0 T 10 -133.2771958 -0.202622E-07 0.420E-04 1.19 27.7 T 11 -133.2771958 -0.395923E-08 0.259E-04 1.19 44.9 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.027 sec * total energy : -131.5827949 Eh change -0.8652705E-04 Eh gradient norm : 0.0026292 Eh/α predicted -0.6839113E-04 ( -20.96%) displ. norm : 0.2944551 α lambda -0.1138193E-03 maximum displ.: 0.1294129 α in ANC's #1, #6, #8, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -133.2788555 -0.133279E+03 0.666E-02 1.19 0.0 T 2 -133.2788530 0.247599E-05 0.415E-02 1.20 1.0 T 3 -133.2788101 0.429080E-04 0.528E-02 1.19 1.0 T 4 -133.2788596 -0.495082E-04 0.149E-02 1.19 1.0 T 5 -133.2788631 -0.347520E-05 0.482E-03 1.19 2.4 T 6 -133.2788632 -0.138635E-06 0.369E-03 1.19 3.2 T 7 -133.2788633 -0.630056E-07 0.218E-03 1.19 5.3 T 8 -133.2788633 -0.659832E-07 0.139E-03 1.19 8.4 T 9 -133.2788633 -0.381908E-08 0.107E-03 1.19 10.9 T 10 -133.2788633 -0.207813E-07 0.492E-04 1.19 23.6 T 11 -133.2788634 -0.513737E-08 0.197E-04 1.19 59.0 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.028 sec * total energy : -131.5828621 Eh change -0.6721092E-04 Eh gradient norm : 0.0031927 Eh/α predicted -0.6184563E-04 ( -7.98%) displ. norm : 0.3031547 α lambda -0.7482323E-04 maximum displ.: 0.1586975 α in ANC's #1, #6, #2, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -133.2758329 -0.133276E+03 0.624E-02 1.19 0.0 T 2 -133.2758304 0.247772E-05 0.440E-02 1.19 1.0 T 3 -133.2758224 0.797488E-05 0.491E-02 1.19 1.0 T 4 -133.2758353 -0.129340E-04 0.136E-02 1.19 1.0 T 5 -133.2758376 -0.225978E-05 0.397E-03 1.19 2.9 T 6 -133.2758377 -0.661426E-07 0.339E-03 1.19 3.4 T 7 -133.2758377 -0.493028E-07 0.194E-03 1.19 6.0 T 8 -133.2758377 -0.235192E-07 0.131E-03 1.19 8.9 T 9 -133.2758377 -0.305627E-08 0.103E-03 1.19 11.3 T 10 -133.2758378 -0.173184E-07 0.590E-04 1.19 19.7 T 11 -133.2758378 -0.300597E-08 0.235E-04 1.19 49.4 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.028 sec * total energy : -131.5829080 Eh change -0.4582651E-04 Eh gradient norm : 0.0028777 Eh/α predicted -0.4085499E-04 ( -10.85%) displ. norm : 0.1347166 α lambda -0.5794008E-04 maximum displ.: 0.0590607 α in ANC's #8, #11, #1, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -133.2766015 -0.133277E+03 0.292E-02 1.19 0.0 T 2 -133.2765999 0.161906E-05 0.212E-02 1.19 1.0 T 3 -133.2765968 0.309361E-05 0.243E-02 1.19 1.0 T 4 -133.2766023 -0.553588E-05 0.529E-03 1.19 2.2 T 5 -133.2766034 -0.104786E-05 0.227E-03 1.19 5.1 T 6 -133.2766034 -0.451160E-07 0.124E-03 1.19 9.4 T 7 -133.2766034 -0.146787E-08 0.893E-04 1.19 13.0 T 8 -133.2766034 -0.579422E-08 0.517E-04 1.19 22.5 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.028 sec * total energy : -131.5829528 Eh change -0.4485468E-04 Eh gradient norm : 0.0025198 Eh/α predicted -0.2949981E-04 ( -34.23%) displ. norm : 0.2120177 α lambda -0.7380474E-04 maximum displ.: 0.0951070 α in ANC's #1, #8, #2, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -133.2771712 -0.133277E+03 0.437E-02 1.19 0.0 T 2 -133.2771704 0.791840E-06 0.309E-02 1.20 1.0 T 3 -133.2771669 0.347829E-05 0.333E-02 1.19 1.0 T 4 -133.2771724 -0.550131E-05 0.109E-02 1.19 1.1 T 5 -133.2771732 -0.796489E-06 0.248E-03 1.20 4.7 T 6 -133.2771732 -0.407991E-07 0.146E-03 1.20 7.9 T 7 -133.2771732 -0.102735E-07 0.891E-04 1.20 13.0 T 8 -133.2771732 -0.435824E-08 0.603E-04 1.20 19.3 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.028 sec * total energy : -131.5830045 Eh change -0.5172461E-04 Eh gradient norm : 0.0025616 Eh/α predicted -0.3856215E-04 ( -25.45%) displ. norm : 0.2378312 α lambda -0.4879809E-04 maximum displ.: 0.1248302 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -133.2772375 -0.133277E+03 0.474E-02 1.20 0.0 T 2 -133.2772376 -0.182968E-06 0.335E-02 1.20 1.0 T 3 -133.2772370 0.661174E-06 0.335E-02 1.20 1.0 T 4 -133.2772388 -0.177763E-05 0.116E-02 1.20 1.0 T 5 -133.2772392 -0.492308E-06 0.231E-03 1.20 5.0 T 6 -133.2772393 -0.119576E-07 0.184E-03 1.20 6.3 T 7 -133.2772393 -0.159885E-07 0.128E-03 1.20 9.1 T 8 -133.2772393 -0.100821E-07 0.838E-04 1.20 13.9 T 9 -133.2772393 0.136430E-08 0.588E-04 1.20 19.8 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.028 sec * total energy : -131.5830395 Eh change -0.3491273E-04 Eh gradient norm : 0.0025165 Eh/α predicted -0.2578092E-04 ( -26.16%) displ. norm : 0.2699783 α lambda -0.4068296E-04 maximum displ.: 0.1486552 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 89 .............................. ........................................................................ 1 -133.2771340 -0.133277E+03 0.535E-02 1.20 0.0 T 2 -133.2771336 0.358638E-06 0.395E-02 1.20 1.0 T 3 -133.2771333 0.322510E-06 0.370E-02 1.20 1.0 T 4 -133.2771358 -0.246444E-05 0.129E-02 1.20 1.0 T 5 -133.2771365 -0.742741E-06 0.265E-03 1.20 4.4 T 6 -133.2771365 -0.182982E-07 0.215E-03 1.20 5.4 T 7 -133.2771366 -0.187565E-07 0.145E-03 1.20 8.0 T 8 -133.2771366 -0.991105E-08 0.886E-04 1.20 13.1 T 9 -133.2771366 -0.254681E-08 0.799E-04 1.20 14.6 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.028 sec * total energy : -131.5830688 Eh change -0.2934676E-04 Eh gradient norm : 0.0020680 Eh/α predicted -0.2182730E-04 ( -25.62%) displ. norm : 0.2307798 α lambda -0.3028193E-04 maximum displ.: 0.1305623 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 90 .............................. ........................................................................ 1 -133.2774526 -0.133277E+03 0.452E-02 1.20 0.0 T 2 -133.2774523 0.315777E-06 0.352E-02 1.20 1.0 T 3 -133.2774528 -0.530446E-06 0.301E-02 1.20 1.0 T 4 -133.2774542 -0.133917E-05 0.118E-02 1.20 1.0 T 5 -133.2774548 -0.597651E-06 0.244E-03 1.20 4.8 T 6 -133.2774548 -0.215792E-07 0.175E-03 1.20 6.7 T 7 -133.2774548 -0.177918E-07 0.150E-03 1.20 7.8 T 8 -133.2774548 -0.972682E-08 0.911E-04 1.20 12.8 T 9 -133.2774548 -0.266360E-08 0.768E-04 1.20 15.1 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.027 sec * total energy : -131.5830904 Eh change -0.2161217E-04 Eh gradient norm : 0.0015090 Eh/α predicted -0.1595182E-04 ( -26.19%) displ. norm : 0.2779494 α lambda -0.1970040E-04 maximum displ.: 0.1603281 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 91 .............................. ........................................................................ 1 -133.2776030 -0.133278E+03 0.552E-02 1.20 0.0 T 2 -133.2776026 0.455391E-06 0.429E-02 1.20 1.0 T 3 -133.2776031 -0.490092E-06 0.374E-02 1.20 1.0 T 4 -133.2776054 -0.229073E-05 0.135E-02 1.20 1.0 T 5 -133.2776060 -0.682413E-06 0.326E-03 1.20 3.6 T 6 -133.2776061 -0.241882E-07 0.266E-03 1.20 4.4 T 7 -133.2776061 -0.232092E-07 0.176E-03 1.20 6.6 T 8 -133.2776061 -0.168640E-07 0.105E-03 1.20 11.1 T 9 -133.2776061 -0.131439E-08 0.983E-04 1.20 11.8 T 10 -133.2776061 -0.693967E-08 0.405E-04 1.20 28.7 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.028 sec * total energy : -131.5831061 Eh change -0.1571000E-04 Eh gradient norm : 0.0018599 Eh/α predicted -0.1019194E-04 ( -35.12%) displ. norm : 0.0655077 α lambda -0.8757272E-05 maximum displ.: 0.0358848 α in ANC's #1, #2, #11, ... ........................................................................ .............................. CYCLE 92 .............................. ........................................................................ 1 -133.2781253 -0.133278E+03 0.159E-02 1.20 0.0 T 2 -133.2781249 0.359581E-06 0.151E-02 1.20 1.0 T 3 -133.2781256 -0.728686E-06 0.897E-03 1.20 1.3 T 4 -133.2781258 -0.139895E-06 0.511E-03 1.20 2.3 T 5 -133.2781259 -0.115021E-06 0.142E-03 1.20 8.2 T 6 -133.2781259 -0.763345E-08 0.117E-03 1.20 9.9 T 7 -133.2781259 -0.604871E-08 0.807E-04 1.20 14.4 T 8 -133.2781259 -0.399078E-08 0.563E-04 1.20 20.7 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.027 sec * total energy : -131.5831137 Eh change -0.7552154E-05 Eh gradient norm : 0.0015048 Eh/α predicted -0.4389388E-05 ( -41.88%) displ. norm : 0.0785431 α lambda -0.9040017E-05 maximum displ.: 0.0412602 α in ANC's #1, #11, #2, ... * RMSD in coord.: 0.6835180 α energy gain -0.1546409E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0019781872077348E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010137 0.010290 0.010363 0.010438 0.010727 0.010893 0.011111 0.011382 0.011552 0.011612 0.011941 Highest eigenvalues 2.153932 2.181439 2.319538 2.322332 2.322669 2.339066 ........................................................................ .............................. CYCLE 93 .............................. ........................................................................ 1 -133.2781606 -0.133278E+03 0.174E-02 1.19 0.0 T 2 -133.2781605 0.915345E-07 0.118E-02 1.20 1.0 T 3 -133.2781602 0.361084E-06 0.120E-02 1.19 1.0 T 4 -133.2781612 -0.103485E-05 0.420E-03 1.19 2.8 T 5 -133.2781615 -0.356142E-06 0.141E-03 1.20 8.3 T 6 -133.2781616 -0.196153E-07 0.865E-04 1.20 13.4 T 7 -133.2781616 -0.132738E-08 0.666E-04 1.20 17.4 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.028 sec * total energy : -131.5831209 Eh change -0.7268749E-05 Eh gradient norm : 0.0010454 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0171170 α lambda -0.2994276E-05 maximum displ.: 0.0073252 α in ANC's #12, #1, #14, ... ........................................................................ .............................. CYCLE 94 .............................. ........................................................................ 1 -133.2780544 -0.133278E+03 0.719E-03 1.20 0.0 T 2 -133.2780539 0.427264E-06 0.623E-03 1.20 1.9 T 3 -133.2780543 -0.342312E-06 0.409E-03 1.20 2.8 T 4 -133.2780544 -0.140042E-06 0.327E-03 1.20 3.6 T 5 -133.2780546 -0.204715E-06 0.875E-04 1.20 13.3 T 6 -133.2780546 -0.771163E-08 0.460E-04 1.20 25.3 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.027 sec * total energy : -131.5831240 Eh change -0.3033804E-05 Eh gradient norm : 0.0004150 Eh/α predicted -0.1669792E-05 ( -44.96%) displ. norm : 0.0294742 α lambda -0.2765456E-05 maximum displ.: 0.0150527 α in ANC's #12, #1, #14, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 94 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0388259 Eh -24.3636 kcal/mol total RMSD : 2.9418626 a0 1.5568 Å total power (kW/mol): -1.0844403 (step) -7.5966 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 13.419 sec optimizer setup ... 0 min, 0.001 sec ( 0.009%) model hessian ... 0 min, 0.459 sec ( 3.417%) ANC generation ... 0 min, 0.026 sec ( 0.197%) coordinate transformation ... 0 min, 0.005 sec ( 0.034%) single point calculation ... 0 min, 12.784 sec ( 95.269%) optimization log ... 0 min, 0.037 sec ( 0.279%) hessian update ... 0 min, 0.004 sec ( 0.031%) rational function ... 0 min, 0.036 sec ( 0.268%) ================ final structure: ================ 74 xtb: 6.5.1 (b24c23e) N -1.64651393558930 1.01139751780425 6.40481991073759 Mo -3.08732928143115 2.10121299222406 5.43376079308119 N -4.48605361422445 2.03244389374941 6.97581429634512 C -4.23341401900121 3.00464105127524 8.02690522686445 C -2.72964029481059 3.10953023445415 8.22438672623656 N -2.06781869966440 3.41008896649580 6.93313294717338 C -0.63663849045565 3.04610067330114 7.03277831765497 C -0.50080273306721 1.51069140365299 7.10969774090389 C -2.23413509104877 4.85205706649598 6.61201775899004 C -2.96449907058257 5.03135729110131 5.26933072541943 N -3.87252226530325 3.91710262337138 5.07822518865184 H 0.43134731030551 1.18751288285415 6.62997194523693 H -0.48602432382215 1.14871703545923 8.14546755123596 H -0.13936354515632 3.40628781736747 6.12746767285341 H -0.18305001981484 3.52070639070985 7.91020158377631 H -3.51783492974750 5.97734788612752 5.24553880078665 H -2.24275625290515 5.01432037665769 4.44095761259508 H -2.82529778178735 5.33055748987105 7.39742255281132 H -1.26099861058314 5.34772595601219 6.57003560917990 H -4.71771750636327 2.68652244308883 8.95775739861589 H -4.68682262380466 3.96446232267396 7.74026681191451 H -2.37866623553690 2.14335182007271 8.59388817466666 H -2.48343719464834 3.87625872127853 8.96727001371913 C -2.00029880574237 -0.18978777620719 6.04055729565492 N -3.14532501573277 0.03138318922208 5.38670722390751 C -3.97308855342084 -0.18586864568775 4.36652796576750 O -4.44674771744762 0.90910572268965 3.95710569490670 C -4.32701047651139 -1.48917070517767 3.80108845366189 C -5.13352770487943 -1.54987521623164 2.66140090225670 C -5.48187708294439 -2.77451597593118 2.12393538309710 C -5.03545517251328 -3.95056385286717 2.70750722335652 C -4.23727212235460 -3.87921441798966 3.83884590478323 Br -3.61554672634939 -5.48812066236597 4.65249571623881 C -3.87703642704060 -2.66843735084780 4.39713720063828 C -5.13490562694337 4.13636583762544 4.82964010553505 N -5.73598722630549 5.29987444173143 4.89834019591896 C -7.02503155403932 5.35766502372549 4.47712059076623 O -7.55207021449697 4.56402056386319 3.69504202948259 C -7.77462390138818 6.52976737226221 5.01065046408755 C -8.93378600674635 6.96273864755368 4.37457749621980 C -9.65287075589464 8.03144538700028 4.87948766434683 C -9.23254510315638 8.67041505412833 6.03440513932183 C -8.08153012137463 8.22418600114764 6.66075161511864 Br -7.50194655335648 9.07474068077829 8.25802182806033 C -7.34209789792664 7.17022752201648 6.16535541843619 C -5.73794667287775 1.92256719881595 6.63105122337966 N -6.69629135123365 2.67629663944850 7.12647015003710 C -7.93725681556251 2.51991398897197 6.60490475147390 O -8.32733843164880 1.56632990340196 5.92775585930882 C -8.83923521922159 3.66363600826847 6.93047169191009 C -8.61619869244968 4.47707058968348 8.03609412785373 C -9.46952244183136 5.53160539985993 8.30693712036404 C -10.53959671604159 5.79876674551831 7.46924837844212 C -10.74080005611217 4.98899808467293 6.36438364266589 Br -12.19797127131401 5.36228223512344 5.20195738731764 C -9.91519261982907 3.91898523686511 6.08861411851067 H -1.45331527017676 -1.12392043752542 6.17690572122218 H -5.47642102060079 -0.62605638878369 2.22017927404804 H -6.10651309736320 -2.82011411151683 1.24546834989547 H -5.30629684803156 -4.90858153002927 2.29164835122281 H -3.27206471033818 -2.63509354249709 5.28932775766763 H -5.72688799650601 3.24829390632883 4.57977928221926 H -9.25525489586906 6.44657237418860 3.48131344813586 H -10.55073638816011 8.36276171661317 4.38072766710685 H -9.79240803795950 9.49840936392303 6.44160950372176 H -6.44435645756067 6.82893435943725 6.65511273109945 H -5.97492355051186 1.17857206229021 5.85772629559669 H -7.77408728969131 4.26123983884849 8.67408498658399 H -9.30514530222199 6.15347771574646 9.17387140425798 H -11.20975167120979 6.62111035169399 7.66666547913873 H -10.07099275850428 3.28313397608409 5.22838956978648 N -1.91796785445835 2.20954500309072 4.10660381653522 N -1.12396572455116 2.37099878109306 3.22015786166783 H -0.74995386258886 1.57377883371796 2.70346217792379 Bond Distances (Angstroems) --------------------------- N1-Mo2=2.0510 N1-C8=1.4349 N1-C24=1.3041 Mo2-N1=2.0510 Mo2-N3=2.0830 Mo2-N6=2.2362 Mo2-N11=2.0101 Mo2-C24=2.6074 Mo2-N25=2.0712 Mo2-C26=2.6748 Mo2-O27=2.3344 Mo2-N72=1.7721 N3-Mo2=2.0830 N3-C4=1.4539 N3-C46=1.3031 C4-N3=1.4539 C4-C5=1.5203 C4-H20=1.0965 C4-H21=1.0995 C5-C4=1.5203 C5-N6=1.4818 C5-H22=1.0923 C5-H23=1.0956 N6-Mo2=2.2362 N6-C5=1.4818 N6-C7=1.4801 N6-C9=1.4866 C7-N6=1.4801 C7-C8=1.5433 C7-H14=1.0939 C7-H15=1.0958 C8-N1=1.4349 C8-C7=1.5433 C8-H12=1.0970 C8-H13=1.0973 C9-N6=1.4866 C9-C10=1.5390 C9-H18=1.0933 C9-H19=1.0929 C10-C9=1.5390 C10-N11=1.4500 C10-H16=1.0962 C10-H17=1.0988 N11-Mo2=2.0101 N11-C10=1.4500 N11-C35=1.3052 H12-C8=1.0970 H13-C8=1.0973 H14-C7=1.0939 H15-C7=1.0958 H16-C10=1.0962 H17-C10=1.0988 H18-C9=1.0933 H19-C9=1.0929 H20-C4=1.0965 H21-C4=1.0995 H22-C5=1.0923 H23-C5=1.0956 C24-N1=1.3041 C24-Mo2=2.6074 C24-N25=1.3370 C24-H57=1.0910 N25-Mo2=2.0712 N25-C24=1.3370 N25-C26=1.3316 C26-Mo2=2.6748 C26-N25=1.3316 C26-O27=1.2613 C26-C28=1.4641 O27-Mo2=2.3344 O27-C26=1.2613 C28-C26=1.4641 C28-C29=1.3975 C28-C34=1.3959 C29-C28=1.3975 C29-C30=1.3820 C29-H58=1.0797 C30-C29=1.3820 C30-C31=1.3867 C30-H59=1.0789 C31-C30=1.3867 C31-C32=1.3864 C31-H60=1.0789 C32-C31=1.3864 C32-Br33=1.9071 C32-C34=1.3811 Br33-C32=1.9071 C34-C28=1.3959 C34-C32=1.3811 C34-H61=1.0785 C35-N11=1.3052 C35-N36=1.3114 C35-H62=1.0962 N36-C35=1.3114 N36-C37=1.3574 C37-N36=1.3574 C37-O38=1.2326 C37-C39=1.4901 O38-C37=1.2326 C39-C37=1.4901 C39-C40=1.3913 C39-C45=1.3895 C40-C39=1.3913 C40-C41=1.3835 C40-H63=1.0806 C41-C40=1.3835 C41-C42=1.3852 C41-H64=1.0792 C42-C41=1.3852 C42-C43=1.3843 C42-H65=1.0793 C43-C42=1.3843 C43-Br44=1.9002 C43-C45=1.3795 Br44-C43=1.9002 C45-C39=1.3895 C45-C43=1.3795 C45-H66=1.0781 C46-N3=1.3031 C46-N47=1.3160 C46-H67=1.0990 N47-C46=1.3160 N47-C48=1.3552 C48-N47=1.3552 C48-O49=1.2329 C48-C50=1.4925 O49-C48=1.2329 C50-C48=1.4925 C50-C51=1.3906 C50-C56=1.3898 C51-C50=1.3906 C51-C52=1.3833 C51-H68=1.0783 C52-C51=1.3833 C52-C53=1.3850 C52-H69=1.0795 C53-C52=1.3850 C53-C54=1.3845 C53-H70=1.0790 C54-C53=1.3845 C54-Br55=1.9010 C54-C56=1.3793 Br55-C54=1.9010 C56-C50=1.3898 C56-C54=1.3793 C56-H71=1.0810 H57-C24=1.0910 H58-C29=1.0797 H59-C30=1.0789 H60-C31=1.0789 H61-C34=1.0785 H62-C35=1.0962 H63-C40=1.0806 H64-C41=1.0792 H65-C42=1.0793 H66-C45=1.0781 H67-C46=1.0990 H68-C51=1.0783 H69-C52=1.0795 H70-C53=1.0790 H71-C56=1.0810 N72-Mo2=1.7721 N72-N73=1.2010 N73-N72=1.2010 N73-H74=1.0210 H74-N73=1.0210 C H Rav=1.0884 sigma=0.0084 Rmin=1.0781 Rmax=1.0995 27 C C Rav=1.4169 sigma=0.0548 Rmin=1.3793 Rmax=1.5433 24 N H Rav=1.0210 sigma=0.0000 Rmin=1.0210 Rmax=1.0210 1 N C Rav=1.3805 sigma=0.0714 Rmin=1.3031 Rmax=1.4866 15 N N Rav=1.2010 sigma=0.0000 Rmin=1.2010 Rmax=1.2010 1 O C Rav=1.2423 sigma=0.0135 Rmin=1.2326 Rmax=1.2613 3 Br C Rav=1.9028 sigma=0.0031 Rmin=1.9002 Rmax=1.9071 3 Mo C Rav=2.6411 sigma=0.0337 Rmin=2.6074 Rmax=2.6748 2 Mo N Rav=2.0373 sigma=0.1379 Rmin=1.7721 Rmax=2.2362 6 Mo O Rav=2.3344 sigma=0.0000 Rmin=2.3344 Rmax=2.3344 1 selected bond angles (degree) -------------------- C8-N1-Mo2=127.49 C24-N1-Mo2= 99.59 C24-N1-C8=132.40 N3-Mo2-N1= 95.95 N6-Mo2-N1= 70.93 N6-Mo2-N3= 80.16 N11-Mo2-N1=146.95 N11-Mo2-N3= 84.17 N11-Mo2-N6= 76.58 C24-Mo2-N1= 29.55 C24-Mo2-N3= 94.51 C24-Mo2-N6= 99.68 C24-Mo2-N11=176.19 N25-Mo2-N1= 59.96 N25-Mo2-N3= 88.00 N25-Mo2-N6=127.80 N25-Mo2-N11=152.60 N25-Mo2-C24= 30.56 C26-Mo2-N1= 88.12 C26-Mo2-N3= 92.57 C26-Mo2-N6=156.78 C26-Mo2-N11=124.93 C26-Mo2-C24= 58.64 C26-Mo2-N25= 29.21 O27-Mo2-N1=115.93 O27-Mo2-N3= 93.46 O27-Mo2-N6=171.30 O27-Mo2-N11= 97.01 O27-Mo2-C24= 86.63 O27-Mo2-N25= 57.25 O27-Mo2-C26= 28.13 N72-Mo2-N1= 85.61 N72-Mo2-N3=178.19 N72-Mo2-N6= 99.53 N72-Mo2-N11= 94.02 N72-Mo2-C24= 87.30 N72-Mo2-N25= 93.59 N72-Mo2-C26= 88.39 N72-Mo2-O27= 86.66 C4-N3-Mo2=113.36 C46-N3-Mo2=116.87 C46-N3-C4=114.49 C5-C4-N3=108.18 H20-C4-N3=110.06 H20-C4-C5=110.28 H21-C4-N3=108.88 H21-C4-C5=112.43 H21-C4-H20=107.00 N6-C5-C4=110.03 H22-C5-C4=107.50 H22-C5-N6=109.31 H23-C5-C4=111.02 H23-C5-N6=110.40 H23-C5-H22=108.51 C5-N6-Mo2=105.18 C7-N6-Mo2=110.00 C7-N6-C5=108.86 C9-N6-Mo2=111.83 C9-N6-C5=109.57 C9-N6-C7=111.18 C8-C7-N6=109.46 H14-C7-N6=107.63 H14-C7-C8=109.20 H15-C7-N6=110.34 H15-C7-C8=110.77 H15-C7-H14=109.38 C7-C8-N1=104.56 H12-C8-N1=111.17 H12-C8-C7=110.25 H13-C8-N1=111.08 H13-C8-C7=112.11 H13-C8-H12=107.71 C10-C9-N6=110.77 H18-C9-N6=109.26 H18-C9-C10=108.61 H19-C9-N6=110.40 H19-C9-C10=109.65 H19-C9-H18=108.09 N11-C10-C9=108.82 H16-C10-C9=111.04 H16-C10-N11=110.13 H17-C10-C9=110.13 H17-C10-N11=107.46 H17-C10-H16=109.18 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=261.19 N3-Mo2-N1-C24= 88.65 N6-Mo2-N1-C8=338.61 N6-Mo2-N1-C24=166.07 N11-Mo2-N1-C8=349.64 N11-Mo2-N1-C24=177.11 C24-Mo2-N1-C8=172.54 N25-Mo2-N1-C8=176.98 N25-Mo2-N1-C24= 4.44 C26-Mo2-N1-C8=168.80 C26-Mo2-N1-C24=356.27 O27-Mo2-N1-C8=164.40 O27-Mo2-N1-C24=351.86 N72-Mo2-N1-C8= 80.27 N72-Mo2-N1-C24=267.73 C4-N3-Mo2-N1= 80.54 C4-N3-Mo2-N6= 11.11 C4-N3-Mo2-N11=293.77 C4-N3-Mo2-C24=110.18 C4-N3-Mo2-N25=140.05 C4-N3-Mo2-C26=168.91 C4-N3-Mo2-O27=197.07 C4-N3-Mo2-N72=290.91 C46-N3-Mo2-N1=217.01 C46-N3-Mo2-N6=147.59 C46-N3-Mo2-N11= 70.24 C46-N3-Mo2-C24=246.65 C46-N3-Mo2-N25=276.53 C46-N3-Mo2-C26=305.39 C46-N3-Mo2-O27=333.54 C46-N3-Mo2-N72= 67.38 C5-C4-N3-Mo2=322.71 C5-C4-N3-C46=185.17 H20-C4-N3-Mo2=202.16 H20-C4-N3-C46= 64.62 H21-C4-N3-Mo2= 85.17 H21-C4-N3-C46=307.63 N6-C5-C4-N3= 54.08 N6-C5-C4-H20=174.49 N6-C5-C4-H21=293.82 H22-C5-C4-N3=295.13 H22-C5-C4-H20= 55.55 H22-C5-C4-H21=174.87 H23-C5-C4-N3=176.60 H23-C5-C4-H20=297.01 H23-C5-C4-H21= 56.34 C5-N6-Mo2-N1=277.62 C5-N6-Mo2-N3= 17.49 C5-N6-Mo2-N11=103.79 C5-N6-Mo2-C24=284.54 C5-N6-Mo2-N25=297.83 C5-N6-Mo2-C26=304.28 C5-N6-Mo2-O27= 60.72 C5-N6-Mo2-N72=195.68 C7-N6-Mo2-N1= 34.71 C7-N6-Mo2-N3=134.57 C7-N6-Mo2-N11=220.87 C7-N6-Mo2-C24= 41.63 C7-N6-Mo2-N25= 54.91 C7-N6-Mo2-C26= 61.37 C7-N6-Mo2-O27=177.80 C7-N6-Mo2-N72=312.76 C9-N6-Mo2-N1=158.76 C9-N6-Mo2-N3=258.63 C9-N6-Mo2-N11=344.93 C9-N6-Mo2-C24=165.68 C9-N6-Mo2-N25=178.97 C9-N6-Mo2-C26=185.42 C9-N6-Mo2-O27=301.86 C9-N6-Mo2-N72= 76.82 Mo2-N6-C5-C4=317.47 Mo2-N6-C5-H22= 75.31 Mo2-N6-C5-H23=194.59 C7-N6-C5-C4=199.61 C7-N6-C5-H22=317.45 C7-N6-C5-H23= 76.73 C9-N6-C5-C4= 77.83 C9-N6-C5-H22=195.67 C9-N6-C5-H23=314.95 C8-C7-N6-Mo2=314.65 C8-C7-N6-C5= 69.42 C8-C7-N6-C9=190.22 H14-C7-N6-Mo2= 73.22 H14-C7-N6-C5=187.99 H14-C7-N6-C9=308.79 H15-C7-N6-Mo2=192.51 H15-C7-N6-C5=307.28 H15-C7-N6-C9= 68.08 C7-C8-N1-Mo2= 2.76 C7-C8-N1-C24=172.77 H12-C8-N1-Mo2=243.81 H12-C8-N1-C24= 53.82 H13-C8-N1-Mo2=123.88 H13-C8-N1-C24=293.89 N1-C8-C7-N6= 28.32 N1-C8-C7-H14=270.73 N1-C8-C7-H15=150.21 H12-C8-C7-N6=147.89 H12-C8-C7-H14= 30.30 H12-C8-C7-H15=269.78 H13-C8-C7-N6=267.88 H13-C8-C7-H14=150.29 H13-C8-C7-H15= 29.77 C10-C9-N6-Mo2=355.27 C10-C9-N6-C5=239.04 C10-C9-N6-C7=118.66 H18-C9-N6-Mo2=114.88 H18-C9-N6-C5=358.65 H18-C9-N6-C7=238.27 H19-C9-N6-Mo2=233.62 H19-C9-N6-C5=117.40 H19-C9-N6-C7=357.02 N11-C10-C9-N6= 30.67 N11-C10-C9-H18=270.68 N11-C10-C9-H19=152.76 H16-C10-C9-N6=152.05 H16-C10-C9-H18= 32.06 H16-C10-C9-H19=274.14 H17-C10-C9-N6=273.12 H17-C10-C9-H18=153.12 H17-C10-C9-H19= 35.20 CMA Distance (Angstroems) --------------------------- R(CMA): 4.9574 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 236 : : # atomic orbitals 232 : : # shells 124 : : # electrons 238 : : 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 -133.2780546 -0.133278E+03 0.327E-04 1.20 0.0 T 2 -133.2780546 -0.164050E-09 0.348E-04 1.20 33.4 T 3 -133.2780546 -0.632298E-09 0.225E-04 1.20 51.6 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8571560 -23.3244 ... ... ... ... 113 2.0000 -0.4053323 -11.0297 114 2.0000 -0.4015727 -10.9274 115 2.0000 -0.3977350 -10.8229 116 2.0000 -0.3950460 -10.7497 117 2.0000 -0.3888806 -10.5820 118 2.0000 -0.3831445 -10.4259 119 2.0000 -0.3682101 -10.0195 (HOMO) 120 -0.3242857 -8.8243 (LUMO) 121 -0.2982747 -8.1165 122 -0.2846496 -7.7457 123 -0.2829631 -7.6998 124 -0.2723168 -7.4101 ... ... ... 232 1.4484471 39.4143 ------------------------------------------------------------- HL-Gap 0.0439244 Eh 1.1952 eV Fermi-level -0.3462479 Eh -9.4219 eV SCC (total) 0 d, 0 h, 0 min, 0.069 sec SCC setup ... 0 min, 0.002 sec ( 2.485%) Dispersion ... 0 min, 0.001 sec ( 1.533%) classical contributions ... 0 min, 0.000 sec ( 0.195%) integral evaluation ... 0 min, 0.008 sec ( 11.728%) iterations ... 0 min, 0.029 sec ( 42.256%) molecular gradient ... 0 min, 0.028 sec ( 40.175%) printout ... 0 min, 0.001 sec ( 1.558%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -131.583123978978 Eh :: :: total w/o Gsasa/hb -131.539508545495 Eh :: :: gradient norm 0.000416003516 Eh/a0 :: :: HOMO-LUMO gap 1.195244468382 eV :: ::.................................................:: :: SCC energy -133.278054641218 Eh :: :: -> isotropic ES 0.277365161515 Eh :: :: -> anisotropic ES -0.030961998987 Eh :: :: -> anisotropic XC 0.055056602233 Eh :: :: -> dispersion -0.124128988949 Eh :: :: -> Gsolv -0.104139798879 Eh :: :: -> Gelec -0.060524365396 Eh :: :: -> Gsasa -0.048139313355 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.691165950126 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00042 estimated CPU time 30.12 min estimated wall time 2.51 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 0.00 0.00 0.00 0.00 0.00 eigval : 7.58 9.47 11.67 18.52 22.43 28.57 eigval : 33.63 37.54 43.29 46.39 54.45 59.05 eigval : 65.40 74.29 81.34 95.95 99.56 103.88 eigval : 110.66 124.15 128.13 143.44 156.08 159.05 eigval : 163.51 167.28 169.77 179.03 184.45 201.46 eigval : 209.80 210.76 221.37 229.35 239.46 255.19 eigval : 259.31 263.41 265.64 273.66 282.10 283.01 eigval : 286.93 293.27 296.23 304.43 326.54 340.53 eigval : 354.91 361.63 378.03 384.69 385.98 388.44 eigval : 395.04 400.86 433.02 433.87 434.76 436.44 eigval : 454.78 459.00 469.38 485.27 488.13 502.85 eigval : 508.39 514.90 545.20 574.20 593.57 617.80 eigval : 619.03 620.21 623.58 633.82 634.16 638.48 eigval : 640.41 651.33 662.58 674.38 676.84 705.22 eigval : 711.13 727.46 730.07 731.63 790.31 797.28 eigval : 797.53 801.06 810.06 837.70 863.02 867.88 eigval : 872.68 878.25 883.55 890.67 898.01 900.34 eigval : 906.81 910.82 919.40 926.58 927.35 929.28 eigval : 932.52 953.50 967.05 983.83 985.30 986.80 eigval : 1016.99 1028.27 1034.14 1052.19 1066.17 1067.71 eigval : 1071.82 1089.11 1092.86 1093.87 1095.00 1099.97 eigval : 1108.42 1116.18 1119.28 1120.25 1125.06 1153.34 eigval : 1157.67 1159.52 1161.68 1173.48 1175.41 1177.30 eigval : 1184.94 1197.46 1207.36 1221.53 1229.93 1235.68 eigval : 1241.36 1246.25 1252.71 1260.27 1265.27 1284.09 eigval : 1298.75 1304.12 1306.70 1318.87 1322.00 1323.57 eigval : 1324.79 1325.54 1332.53 1336.29 1387.69 1397.67 eigval : 1399.82 1411.91 1413.14 1429.31 1438.30 1441.63 eigval : 1443.65 1443.82 1445.56 1451.36 1454.99 1461.75 eigval : 1470.35 1511.86 1537.92 1552.92 1563.17 1566.85 eigval : 1567.94 1573.07 1582.49 1585.01 1586.83 1639.22 eigval : 1644.52 1820.66 2840.00 2877.68 2877.86 2890.60 eigval : 2902.45 2917.83 2923.95 2928.56 2935.03 2937.02 eigval : 2939.70 2963.59 2967.45 2971.21 2982.71 3083.48 eigval : 3084.98 3089.40 3093.76 3095.11 3100.52 3103.18 eigval : 3104.64 3108.47 3108.91 3111.25 3112.33 3185.38 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8571557 -23.3244 ... ... ... ... 107 2.0000 -0.4238678 -11.5340 108 2.0000 -0.4233698 -11.5205 109 2.0000 -0.4232242 -11.5165 110 2.0000 -0.4166325 -11.3371 111 2.0000 -0.4119508 -11.2098 112 2.0000 -0.4110133 -11.1842 113 2.0000 -0.4053323 -11.0297 114 2.0000 -0.4015722 -10.9273 115 2.0000 -0.3977347 -10.8229 116 2.0000 -0.3950458 -10.7497 117 2.0000 -0.3888803 -10.5820 118 2.0000 -0.3831443 -10.4259 119 2.0000 -0.3682100 -10.0195 (HOMO) 120 -0.3242855 -8.8243 (LUMO) 121 -0.2982744 -8.1165 122 -0.2846496 -7.7457 123 -0.2829627 -7.6998 124 -0.2723164 -7.4101 125 -0.2682655 -7.2999 126 -0.2560235 -6.9668 127 -0.2550134 -6.9393 128 -0.2535850 -6.9004 129 -0.2465262 -6.7083 130 -0.2321962 -6.3184 ... ... ... 232 1.4484467 39.4142 ------------------------------------------------------------- HL-Gap 0.0439245 Eh 1.1952 eV Fermi-level -0.3462477 Eh -9.4219 eV # Z covCN q C6AA α(0) 1 7 N 2.849 -0.155 24.350 7.329 2 42 Mo 7.294 0.529 362.173 39.142 3 7 N 2.675 -0.255 26.632 7.664 4 6 C 3.867 0.014 20.301 6.407 5 6 C 3.844 -0.032 21.107 6.535 6 7 N 3.520 -0.083 22.854 7.100 7 6 C 3.804 -0.040 21.281 6.567 8 6 C 3.758 -0.014 20.880 6.515 9 6 C 3.782 -0.033 21.184 6.556 10 6 C 3.867 -0.009 20.703 6.470 11 7 N 2.679 -0.192 25.160 7.450 12 1 H 0.924 0.113 1.667 2.019 13 1 H 0.924 0.109 1.707 2.043 14 1 H 0.924 0.113 1.674 2.023 15 1 H 0.924 0.117 1.634 1.999 16 1 H 0.924 0.088 1.902 2.157 17 1 H 0.923 0.089 1.892 2.151 18 1 H 0.924 0.098 1.805 2.101 19 1 H 0.924 0.112 1.681 2.028 20 1 H 0.924 0.064 2.158 2.297 21 1 H 0.923 0.061 2.192 2.315 22 1 H 0.924 0.096 1.823 2.112 23 1 H 0.924 0.098 1.803 2.100 24 6 C 3.279 0.112 24.230 7.922 25 7 N 2.858 -0.206 25.469 7.495 26 6 C 3.187 0.272 22.049 7.661 27 8 O 1.480 -0.383 20.666 6.129 28 6 C 2.974 -0.010 28.266 8.721 29 6 C 2.921 -0.018 28.455 8.748 30 6 C 2.920 -0.019 28.494 8.754 31 6 C 2.987 -0.025 28.612 8.774 32 6 C 2.915 0.091 25.982 8.359 33 35 Br 1.069 -0.158 189.412 22.191 34 6 C 2.998 -0.035 28.854 8.811 35 6 C 2.942 0.194 23.871 8.013 36 7 N 1.836 -0.376 30.669 8.207 37 6 C 2.820 0.297 21.973 7.681 38 8 O 0.857 -0.528 24.403 6.623 39 6 C 2.982 -0.020 28.500 8.757 40 6 C 2.923 -0.022 28.564 8.765 41 6 C 2.922 -0.025 28.634 8.775 42 6 C 2.994 -0.032 28.777 8.800 43 6 C 2.919 0.080 26.220 8.397 44 35 Br 1.081 -0.161 189.502 22.196 45 6 C 3.005 -0.034 28.838 8.809 46 6 C 2.993 0.203 23.698 7.985 47 7 N 1.841 -0.402 31.408 8.306 48 6 C 2.819 0.302 21.884 7.665 49 8 O 0.857 -0.531 24.492 6.635 50 6 C 2.984 -0.018 28.456 8.750 51 6 C 2.921 -0.031 28.773 8.796 52 6 C 2.922 -0.029 28.713 8.787 53 6 C 2.997 -0.035 28.857 8.812 54 6 C 2.919 0.074 26.338 8.416 55 35 Br 1.078 -0.168 189.693 22.207 56 6 C 3.001 -0.026 28.628 8.777 57 1 H 0.924 0.086 1.916 2.164 58 1 H 0.926 0.063 2.167 2.302 59 1 H 0.926 0.071 2.074 2.252 60 1 H 0.926 0.078 1.995 2.209 61 1 H 0.926 0.069 2.099 2.265 62 1 H 0.924 0.055 2.260 2.351 63 1 H 0.926 0.044 2.395 2.420 64 1 H 0.926 0.066 2.136 2.285 65 1 H 0.926 0.071 2.074 2.252 66 1 H 0.926 0.058 2.220 2.330 67 1 H 0.923 0.017 2.783 2.609 68 1 H 0.926 0.060 2.201 2.320 69 1 H 0.926 0.068 2.106 2.269 70 1 H 0.926 0.069 2.099 2.265 71 1 H 0.926 0.039 2.464 2.455 72 7 N 1.838 -0.145 24.923 7.398 73 7 N 1.896 -0.156 25.171 7.438 74 1 H 0.860 0.169 1.276 1.770 Mol. C6AA /au·bohr⁶ : 96958.592881 Mol. C8AA /au·bohr⁸ : 3105281.166107 Mol. α(0) /au : 498.160872 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 3.521 -- 24 C 1.473 8 C 0.986 2 Mo 0.760 25 N 0.110 2 42 Mo 6.837 -- 72 N 1.592 1 N 0.760 11 N 0.718 25 N 0.621 6 N 0.552 73 N 0.537 3 N 0.523 27 O 0.460 24 C 0.141 26 C 0.101 3 7 N 3.327 -- 46 C 1.482 4 C 0.992 2 Mo 0.523 47 N 0.114 4 6 C 3.983 -- 5 C 0.999 3 N 0.992 20 H 0.959 21 H 0.942 5 6 C 3.957 -- 4 C 0.999 23 H 0.958 6 N 0.956 22 H 0.946 6 7 N 3.558 -- 7 C 0.963 9 C 0.956 5 C 0.956 2 Mo 0.552 7 6 C 3.949 -- 8 C 0.987 6 N 0.963 15 H 0.957 14 H 0.948 8 6 C 3.958 -- 7 C 0.987 1 N 0.986 12 H 0.941 13 H 0.940 9 6 C 3.952 -- 10 C 0.980 19 H 0.958 18 H 0.957 6 N 0.956 10 6 C 3.973 -- 11 N 0.984 9 C 0.980 16 H 0.957 17 H 0.937 11 7 N 3.459 -- 35 C 1.445 10 C 0.984 2 Mo 0.718 36 N 0.115 12 1 H 0.983 -- 8 C 0.941 13 1 H 0.983 -- 8 C 0.940 14 1 H 0.986 -- 7 C 0.948 15 1 H 0.985 -- 7 C 0.957 16 1 H 0.991 -- 10 C 0.957 17 1 H 0.989 -- 10 C 0.937 18 1 H 0.990 -- 9 C 0.957 19 1 H 0.987 -- 9 C 0.958 20 1 H 0.995 -- 4 C 0.959 21 1 H 0.995 -- 4 C 0.942 22 1 H 0.991 -- 5 C 0.946 23 1 H 0.989 -- 5 C 0.958 24 6 C 3.948 -- 1 N 1.473 25 N 1.223 57 H 0.917 2 Mo 0.141 25 7 N 3.460 -- 26 C 1.228 24 C 1.223 2 Mo 0.621 27 O 0.126 1 N 0.110 26 6 C 3.933 -- 27 O 1.427 25 N 1.228 28 C 1.036 2 Mo 0.101 27 8 O 2.245 -- 26 C 1.427 2 Mo 0.460 25 N 0.126 28 6 C 3.983 -- 34 C 1.364 29 C 1.363 26 C 1.036 29 6 C 3.978 -- 30 C 1.455 28 C 1.363 58 H 0.965 30 6 C 3.987 -- 29 C 1.455 31 C 1.427 59 H 0.965 34 C 0.103 31 6 C 3.965 -- 30 C 1.427 32 C 1.399 60 H 0.965 32 6 C 3.942 -- 34 C 1.432 31 C 1.399 33 Br 0.983 33 35 Br 1.114 -- 32 C 0.983 34 6 C 3.981 -- 32 C 1.432 28 C 1.364 61 H 0.962 30 C 0.103 35 6 C 3.960 -- 11 N 1.445 36 N 1.432 62 H 0.892 36 7 N 3.028 -- 35 C 1.432 37 C 1.220 38 O 0.132 11 N 0.115 37 6 C 3.930 -- 38 O 1.619 36 N 1.220 39 C 0.994 38 8 O 1.924 -- 37 C 1.619 36 N 0.132 39 6 C 3.986 -- 40 C 1.394 45 C 1.388 37 C 0.994 42 C 0.103 40 6 C 3.986 -- 41 C 1.445 39 C 1.394 63 H 0.967 41 6 C 3.988 -- 40 C 1.445 42 C 1.433 64 H 0.966 45 C 0.107 42 6 C 3.984 -- 41 C 1.433 43 C 1.407 65 H 0.966 39 C 0.103 43 6 C 3.941 -- 45 C 1.430 42 C 1.407 44 Br 0.971 44 35 Br 1.095 -- 43 C 0.971 45 6 C 3.988 -- 43 C 1.430 39 C 1.388 66 H 0.964 41 C 0.107 46 6 C 3.961 -- 3 N 1.482 47 N 1.402 67 H 0.905 47 7 N 2.983 -- 46 C 1.402 48 C 1.223 49 O 0.130 3 N 0.114 48 6 C 3.932 -- 49 O 1.618 47 N 1.223 50 C 0.989 49 8 O 1.927 -- 48 C 1.618 47 N 0.130 50 6 C 3.985 -- 51 C 1.393 56 C 1.390 48 C 0.989 53 C 0.104 51 6 C 3.988 -- 52 C 1.447 50 C 1.393 68 H 0.965 52 6 C 3.989 -- 51 C 1.447 53 C 1.432 69 H 0.965 56 C 0.106 53 6 C 3.983 -- 52 C 1.432 54 C 1.407 70 H 0.966 50 C 0.104 54 6 C 3.938 -- 56 C 1.429 53 C 1.407 55 Br 0.968 55 35 Br 1.093 -- 54 C 0.968 56 6 C 3.986 -- 54 C 1.429 50 C 1.390 71 H 0.967 52 C 0.106 57 1 H 0.990 -- 24 C 0.917 58 1 H 0.995 -- 29 C 0.965 59 1 H 0.994 -- 30 C 0.965 60 1 H 0.993 -- 31 C 0.965 61 1 H 0.995 -- 34 C 0.962 62 1 H 0.996 -- 35 C 0.892 63 1 H 0.997 -- 40 C 0.967 64 1 H 0.995 -- 41 C 0.966 65 1 H 0.995 -- 42 C 0.966 66 1 H 0.996 -- 45 C 0.964 67 1 H 0.999 -- 46 C 0.905 68 1 H 0.995 -- 51 C 0.965 69 1 H 0.995 -- 52 C 0.965 70 1 H 0.995 -- 53 C 0.966 71 1 H 0.998 -- 56 C 0.967 72 7 N 3.495 -- 73 N 1.695 2 Mo 1.592 73 7 N 3.252 -- 72 N 1.695 74 H 0.883 2 Mo 0.537 74 1 H 0.963 -- 73 N 0.883 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 10.176 -0.436 2.998 full: 9.328 -1.695 2.154 24.712 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -213.067 83.420 49.383 133.661 37.917 163.684 q+dip: -189.113 103.847 27.653 131.813 5.885 161.461 full: -188.638 106.993 25.935 128.377 1.212 162.703 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 898.2733335 center of mass at/Å : -5.8315771 2.8307861 5.6920280 moments of inertia/u·Å² : 0.6894864E+04 0.2062414E+05 0.2495099E+05 rotational constants/cm⁻¹ : 0.2444955E-02 0.8173740E-03 0.6756298E-03 * 75 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 2.0510005 2 42 Mo 3 7 N 2.0830479 (max) 3 7 N 4 6 C 1.4538867 4 6 C 5 6 C 1.5203080 5 6 C 6 7 N 1.4817827 6 7 N 7 6 C 1.4800993 1 7 N 8 6 C 1.4348525 7 6 C 8 6 C 1.5433243 6 7 N 9 6 C 1.4866232 9 6 C 10 6 C 1.5389571 2 42 Mo 11 7 N 2.0100720 10 6 C 11 7 N 1.4500315 8 6 C 12 1 H 1.0970347 8 6 C 13 1 H 1.0972981 7 6 C 14 1 H 1.0938943 7 6 C 15 1 H 1.0958398 10 6 C 16 1 H 1.0961957 10 6 C 17 1 H 1.0988199 9 6 C 18 1 H 1.0932963 9 6 C 19 1 H 1.0929067 4 6 C 20 1 H 1.0964649 4 6 C 21 1 H 1.0995445 5 6 C 22 1 H 1.0923438 5 6 C 23 1 H 1.0956114 1 7 N 24 6 C 1.3041079 2 42 Mo 25 7 N 2.0711769 24 6 C 25 7 N 1.3369824 25 7 N 26 6 C 1.3315994 26 6 C 27 8 O 1.2613282 28 6 C 29 6 C 1.3975132 29 6 C 30 6 C 1.3820137 30 6 C 31 6 C 1.3867002 31 6 C 32 6 C 1.3864034 32 6 C 33 35 Br 1.9071310 28 6 C 34 6 C 1.3958585 32 6 C 34 6 C 1.3811012 11 7 N 35 6 C 1.3051755 35 6 C 36 7 N 1.3114005 36 7 N 37 6 C 1.3573508 37 6 C 38 8 O 1.2325942 39 6 C 40 6 C 1.3912980 40 6 C 41 6 C 1.3835287 41 6 C 42 6 C 1.3852042 42 6 C 43 6 C 1.3842926 43 6 C 44 35 Br 1.9001666 39 6 C 45 6 C 1.3894646 43 6 C 45 6 C 1.3794949 3 7 N 46 6 C 1.3031389 46 6 C 47 7 N 1.3160444 47 7 N 48 6 C 1.3551685 48 6 C 49 8 O 1.2328898 50 6 C 51 6 C 1.3906194 51 6 C 52 6 C 1.3833154 52 6 C 53 6 C 1.3849754 53 6 C 54 6 C 1.3845340 54 6 C 55 35 Br 1.9010325 50 6 C 56 6 C 1.3898245 54 6 C 56 6 C 1.3793492 24 6 C 57 1 H 1.0910481 29 6 C 58 1 H 1.0796730 30 6 C 59 1 H 1.0788669 31 6 C 60 1 H 1.0789309 34 6 C 61 1 H 1.0784743 35 6 C 62 1 H 1.0961503 40 6 C 63 1 H 1.0805974 41 6 C 64 1 H 1.0792103 42 6 C 65 1 H 1.0792760 45 6 C 66 1 H 1.0780924 (min) 46 6 C 67 1 H 1.0989625 51 6 C 68 1 H 1.0783168 52 6 C 69 1 H 1.0795000 53 6 C 70 1 H 1.0790414 56 6 C 71 1 H 1.0810028 2 42 Mo 72 7 N 1.7721423 72 7 N 73 7 N 1.2009552 * 7 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 27 1.0883849 1.0995445 1.0780924 6 C 6 C 21 1.4075277 1.5433243 1.3793492 6 C 7 N 15 1.3805496 1.4866232 1.3031389 7 N 7 N 1 1.2009552 1.2009552 1.2009552 6 C 8 O 3 1.2422707 1.2613282 1.2325942 6 C 35 Br 3 1.9027767 1.9071310 1.9001666 7 N 42 Mo 5 1.9974879 2.0830479 1.7721423 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 0.00 0.00 0.00 0.00 0.00 eigval : 7.58 9.47 11.67 18.52 22.43 28.57 eigval : 33.63 37.54 43.29 46.39 54.45 59.05 eigval : 65.40 74.29 81.34 95.95 99.56 103.88 eigval : 110.66 124.15 128.13 143.44 156.08 159.05 eigval : 163.51 167.28 169.77 179.03 184.45 201.46 eigval : 209.80 210.76 221.37 229.35 239.46 255.19 eigval : 259.31 263.41 265.64 273.66 282.10 283.01 eigval : 286.93 293.27 296.23 304.43 326.54 340.53 eigval : 354.91 361.63 378.03 384.69 385.98 388.44 eigval : 395.04 400.86 433.02 433.87 434.76 436.44 eigval : 454.78 459.00 469.38 485.27 488.13 502.85 eigval : 508.39 514.90 545.20 574.20 593.57 617.80 eigval : 619.03 620.21 623.58 633.82 634.16 638.48 eigval : 640.41 651.33 662.58 674.38 676.84 705.22 eigval : 711.13 727.46 730.07 731.63 790.31 797.28 eigval : 797.53 801.06 810.06 837.70 863.02 867.88 eigval : 872.68 878.25 883.55 890.67 898.01 900.34 eigval : 906.81 910.82 919.40 926.58 927.35 929.28 eigval : 932.52 953.50 967.05 983.83 985.30 986.80 eigval : 1016.99 1028.27 1034.14 1052.19 1066.17 1067.71 eigval : 1071.82 1089.11 1092.86 1093.87 1095.00 1099.97 eigval : 1108.42 1116.18 1119.28 1120.25 1125.06 1153.34 eigval : 1157.67 1159.52 1161.68 1173.48 1175.41 1177.30 eigval : 1184.94 1197.46 1207.36 1221.53 1229.93 1235.68 eigval : 1241.36 1246.25 1252.71 1260.27 1265.27 1284.09 eigval : 1298.75 1304.12 1306.70 1318.87 1322.00 1323.57 eigval : 1324.79 1325.54 1332.53 1336.29 1387.69 1397.67 eigval : 1399.82 1411.91 1413.14 1429.31 1438.30 1441.63 eigval : 1443.65 1443.82 1445.56 1451.36 1454.99 1461.75 eigval : 1470.35 1511.86 1537.92 1552.92 1563.17 1566.85 eigval : 1567.94 1573.07 1582.49 1585.01 1586.83 1639.22 eigval : 1644.52 1820.66 2840.00 2877.68 2877.86 2890.60 eigval : 2902.45 2917.83 2923.95 2928.56 2935.03 2937.02 eigval : 2939.70 2963.59 2967.45 2971.21 2982.71 3083.48 eigval : 3084.98 3089.40 3093.76 3095.11 3100.52 3103.18 eigval : 3104.64 3108.47 3108.91 3111.25 3112.33 3185.38 reduced masses (amu) 1: 40.93 2: 50.33 3: 44.41 4: 45.16 5: 42.50 6: 37.02 7: 59.84 8: 54.49 9: 53.50 10: 43.89 11: 33.05 12: 20.29 13: 37.14 14: 31.49 15: 20.65 16: 36.39 17: 17.43 18: 23.15 19: 16.22 20: 14.36 21: 20.62 22: 35.42 23: 17.21 24: 19.66 25: 21.17 26: 15.62 27: 14.77 28: 13.70 29: 18.99 30: 17.35 31: 16.23 32: 16.72 33: 21.23 34: 16.02 35: 16.82 36: 21.83 37: 19.14 38: 14.73 39: 27.79 40: 16.11 41: 15.31 42: 17.94 43: 23.01 44: 19.47 45: 14.73 46: 18.57 47: 39.93 48: 35.55 49: 36.39 50: 15.86 51: 16.26 52: 17.62 53: 14.54 54: 19.78 55: 13.06 56: 13.67 57: 12.64 58: 10.96 59: 10.05 60: 10.17 61: 9.98 62: 12.24 63: 13.57 64: 12.65 65: 12.82 66: 11.93 67: 12.44 68: 12.24 69: 15.66 70: 11.24 71: 19.61 72: 19.50 73: 11.56 74: 15.50 75: 12.00 76: 11.91 77: 12.49 78: 12.02 79: 12.22 80: 12.05 81: 12.13 82: 14.28 83: 13.10 84: 15.00 85: 23.58 86: 12.87 87: 14.09 88: 10.58 89: 12.72 90: 10.25 91: 10.71 92: 10.73 93: 9.92 94: 8.42 95: 4.55 96: 5.47 97: 5.51 98: 4.83 99: 12.21 100: 6.24 101: 5.09 102: 3.55 103: 9.32 104: 3.52 105: 3.73 106: 10.83 107: 3.99 108: 4.02 109: 3.84 110: 6.93 111: 6.58 112: 7.87 113: 4.15 114: 3.57 115: 3.54 116: 8.91 117: 11.09 118: 9.58 119: 11.01 120: 10.74 121: 7.52 122: 4.82 123: 7.28 124: 8.28 125: 8.82 126: 9.12 127: 9.38 128: 10.16 129: 7.85 130: 7.38 131: 7.75 132: 6.47 133: 7.28 134: 3.83 135: 4.96 136: 3.82 137: 7.04 138: 8.59 139: 5.55 140: 9.91 141: 4.63 142: 2.35 143: 1.84 144: 2.09 145: 3.91 146: 4.03 147: 4.54 148: 3.27 149: 6.37 150: 5.10 151: 7.16 152: 6.54 153: 4.92 154: 7.83 155: 7.96 156: 5.13 157: 3.93 158: 4.33 159: 3.34 160: 3.63 161: 11.96 162: 11.73 163: 11.86 164: 3.36 165: 3.78 166: 3.91 167: 12.90 168: 12.63 169: 10.40 170: 9.50 171: 9.47 172: 9.93 173: 2.40 174: 2.26 175: 9.40 176: 9.06 177: 10.23 178: 2.67 179: 2.31 180: 1.89 181: 1.92 182: 12.87 183: 12.95 184: 11.61 185: 12.46 186: 11.70 187: 11.79 188: 11.75 189: 12.16 190: 11.70 191: 12.07 192: 12.98 193: 12.98 194: 13.99 195: 1.73 196: 1.74 197: 1.84 198: 1.76 199: 1.95 200: 1.77 201: 1.53 202: 1.61 203: 1.75 204: 1.72 205: 1.69 206: 1.87 207: 1.75 208: 1.67 209: 1.71 210: 1.83 211: 1.80 212: 1.79 213: 1.79 214: 1.82 215: 1.84 216: 1.86 217: 1.90 218: 1.87 219: 1.88 220: 1.86 221: 1.84 222: 1.79 IR intensities (km·mol⁻¹) 1: 1.23 2: 0.14 3: 0.34 4: 0.90 5: 0.15 6: 2.07 7: 1.06 8: 0.98 9: 0.24 10: 2.82 11: 1.16 12: 2.68 13: 2.63 14: 0.61 15: 6.32 16: 2.12 17: 5.92 18: 0.34 19: 3.67 20: 3.96 21: 0.97 22: 6.97 23: 3.50 24: 0.93 25: 2.27 26: 2.18 27: 7.63 28: 4.27 29: 3.87 30: 2.02 31: 2.77 32: 2.07 33: 1.01 34: 0.21 35: 4.97 36: 4.09 37: 2.70 38: 2.04 39: 5.99 40: 0.65 41: 4.17 42: 2.56 43: 4.45 44: 6.91 45: 0.94 46: 1.66 47: 0.73 48: 2.37 49: 5.16 50: 6.93 51: 5.46 52: 3.12 53: 11.85 54: 6.46 55: 18.36 56: 5.25 57: 8.27 58: 6.37 59: 6.31 60: 1.58 61: 60.81 62: 10.22 63: 4.45 64: 7.01 65: 12.04 66: 0.06 67: 35.90 68: 5.80 69: 0.68 70: 15.00 71: 38.23 72: 23.79 73: 3.40 74: 25.85 75: 9.42 76: 5.00 77: 29.75 78: 14.16 79: 8.84 80: 7.81 81: 2.84 82: 3.62 83: 11.90 84: 9.31 85: 90.76 86: 5.21 87: 15.99 88: 31.59 89: 31.74 90: 58.79 91: 41.94 92: 57.38 93: 70.22 94: 7.70 95: 27.00 96: 21.77 97: 41.41 98: 3.43 99: 33.50 100: 32.92 101: 3.22 102: 0.40 103: 10.17 104: 3.47 105: 0.82 106: 36.90 107: 0.28 108: 5.30 109: 0.02 110: 21.91 111:177.41 112: 47.43 113: 10.03 114: 0.58 115: 0.34 116: 27.08 117: 4.02 118: 17.98 119: 7.44 120: 37.34 121:185.51 122:823.19 123: 64.95 124: 21.90 125: 15.28 126:100.06 127: 15.07 128: 19.56 129: 50.56 130: 9.26 131: 22.54 132: 22.00 133: 6.17 134: 5.81 135: 3.41 136: 6.72 137: 12.92 138: 21.02 139: 28.51 140: 12.71 141: 24.23 142: 10.20 143: 0.98 144: 9.16 145: 14.10 146: 18.98 147: 11.54 148: 22.04 149:179.37 150:101.97 151:215.31 152:122.26 153: 40.58 154:341.64 155: 41.50 156: 16.15 157: 2.58 158: 56.82 159: 6.75 160: 3.70 161: 0.54 162: 3.38 163: 17.43 164: 1.91 165: 10.71 166: 0.61 167:136.49 168:****** 169:235.13 170: 14.31 171: 15.86 172: 30.33 173: 6.52 174: 12.19 175: 99.09 176: 6.35 177: 45.64 178: 29.57 179: 38.77 180: 29.20 181: 17.15 182:390.13 183:198.79 184: 71.40 185:148.34 186:140.96 187: 64.63 188:133.33 189:****** 190:114.28 191:****** 192: 40.75 193:803.12 194:****** 195:101.74 196: 73.36 197: 38.69 198: 10.75 199: 0.16 200: 3.72 201: 8.13 202: 7.32 203: 20.87 204: 29.51 205: 10.16 206: 6.05 207: 11.75 208: 4.88 209: 8.16 210: 9.34 211: 18.59 212: 15.94 213: 1.46 214: 21.25 215: 9.89 216: 9.66 217: 35.42 218: 8.00 219: 7.67 220: 3.63 221: 17.50 222: 41.20 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo ................................................... : SETUP : :.................................................: : # frequencies 216 : : # imaginary freq. 0 : : linear? false : : only rotor calc. false : : symmetry c1 : : rotational number 1 : : scaling factor 1.0000000 : : rotor cutoff 50.0000000 cm⁻¹ : : imag. cutoff -20.0000000 cm⁻¹ : :.................................................: mode ω/cm⁻¹ T·S(HO)/kcal·mol⁻¹ T·S(FR)/kcal·mol⁻¹ T·S(vib) ------------------------------------------------------------------------ 1 7.58 -2.55292 ( 0.05%) -1.61552 ( 99.95%) -1.61602 2 9.47 -2.42047 ( 0.13%) -1.54929 ( 99.87%) -1.55042 3 11.67 -2.29681 ( 0.30%) -1.48746 ( 99.70%) -1.48985 4 18.52 -2.02352 ( 1.85%) -1.35077 ( 98.15%) -1.36319 5 22.43 -1.91014 ( 3.89%) -1.29403 ( 96.11%) -1.31800 6 28.57 -1.76686 ( 9.64%) -1.22230 ( 90.36%) -1.27478 7 33.63 -1.67051 ( 16.99%) -1.17404 ( 83.01%) -1.25838 8 37.54 -1.60556 ( 24.11%) -1.14149 ( 75.89%) -1.25335 9 43.29 -1.52130 ( 35.98%) -1.09922 ( 64.02%) -1.25108 10 46.39 -1.48056 ( 42.55%) -1.07877 ( 57.45%) -1.24974 11 54.45 -1.38602 ( 58.45%) -1.03127 ( 41.55%) -1.23862 12 59.05 -1.33834 ( 66.04%) -1.00728 ( 33.96%) -1.22592 13 65.40 -1.27822 ( 74.54%) -0.97700 ( 25.46%) -1.20152 14 74.29 -1.20346 ( 82.97%) -0.93926 ( 17.03%) -1.15847 15 81.34 -1.15036 ( 87.51%) -0.91240 ( 12.49%) -1.12062 16 95.95 -1.05394 ( 93.13%) -0.86345 ( 6.87%) -1.04085 17 99.56 -1.03249 ( 94.02%) -0.85253 ( 5.98%) -1.02172 18 103.88 -1.00781 ( 94.91%) -0.83994 ( 5.09%) -0.99926 19 110.66 -0.97118 ( 96.00%) -0.82121 ( 4.00%) -0.96518 20 124.15 -0.90481 ( 97.44%) -0.78713 ( 2.56%) -0.90179 21 128.13 -0.88669 ( 97.73%) -0.77778 ( 2.27%) -0.88422 22 143.44 -0.82213 ( 98.55%) -0.74434 ( 1.45%) -0.82100 23 156.08 -0.77424 ( 98.96%) -0.71933 ( 1.04%) -0.77367 24 159.05 -0.76359 ( 99.03%) -0.71375 ( 0.97%) -0.76311 25 163.51 -0.74798 ( 99.13%) -0.70554 ( 0.87%) -0.74761 26 167.28 -0.73518 ( 99.21%) -0.69879 ( 0.79%) -0.73489 27 169.77 -0.72690 ( 99.25%) -0.69442 ( 0.75%) -0.72666 28 179.03 -0.69722 ( 99.40%) -0.67868 ( 0.60%) -0.69710 29 184.45 -0.68063 ( 99.46%) -0.66984 ( 0.54%) -0.68057 30 201.46 -0.63200 ( 99.62%) -0.64372 ( 0.38%) -0.63204 31 209.80 -0.60984 ( 99.68%) -0.63170 ( 0.32%) -0.60991 32 210.76 -0.60736 ( 99.68%) -0.63035 ( 0.32%) -0.60743 33 221.37 -0.58074 ( 99.74%) -0.61579 ( 0.26%) -0.58083 34 229.35 -0.56172 ( 99.77%) -0.60531 ( 0.23%) -0.56182 35 239.46 -0.53871 ( 99.81%) -0.59252 ( 0.19%) -0.53881 36 255.19 -0.50520 ( 99.85%) -0.57368 ( 0.15%) -0.50530 37 259.31 -0.49684 ( 99.86%) -0.56893 ( 0.14%) -0.49694 38 263.41 -0.48869 ( 99.87%) -0.56429 ( 0.13%) -0.48879 39 265.64 -0.48432 ( 99.87%) -0.56179 ( 0.13%) -0.48442 40 273.66 -0.46899 ( 99.89%) -0.55298 ( 0.11%) -0.46908 41 282.10 -0.45345 ( 99.90%) -0.54398 ( 0.10%) -0.45354 42 283.01 -0.45181 ( 99.90%) -0.54302 ( 0.10%) -0.45190 43 286.93 -0.44484 ( 99.91%) -0.53895 ( 0.09%) -0.44493 44 293.27 -0.43381 ( 99.92%) -0.53248 ( 0.08%) -0.43390 45 296.23 -0.42877 ( 99.92%) -0.52950 ( 0.08%) -0.42886 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.696E+22 26239.873 151.429 167.566 ROT 0.144E+09 888.752 2.981 40.311 INT 0.100E+31 27128.625 154.410 207.877 TR 0.260E+29 1481.254 4.968 46.241 TOT 28609.8792 159.3779 254.1176 1063.2279 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.455927E-01 0.577673E+00 0.120739E+00 0.456934E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -131.126190415835 Eh :: ::.................................................:: :: total energy -131.583123975862 Eh :: :: zero point energy 0.532080274672 Eh :: :: G(RRHO) w/o ZPVE -0.075146714645 Eh :: :: G(RRHO) contrib. 0.456933560026 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -131.583123975862 Eh | | TOTAL ENTHALPY -131.005450956570 Eh | | TOTAL FREE ENERGY -131.126190415835 Eh | | GRADIENT NORM 0.000415529649 Eh/α | | HOMO-LUMO GAP 1.195246310284 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:34:26.191 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 26.899 sec * cpu-time: 0 d, 0 h, 5 min, 13.728 sec * ratio c/w: 11.663 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.233 sec * cpu-time: 0 d, 0 h, 0 min, 2.697 sec * ratio c/w: 11.598 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 13.500 sec * cpu-time: 0 d, 0 h, 2 min, 41.898 sec * ratio c/w: 11.993 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 12.908 sec * cpu-time: 0 d, 0 h, 2 min, 26.601 sec * ratio c/w: 11.358 speedup