----------------------------------------------------------- | ===================== | | 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 12:33:59.316 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node318 coordinate file : orca.xyz omp threads : 12 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 237 : : # atomic orbitals 233 : : # shells 125 : : # electrons 239 : : 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 -132.0592179 -0.132059E+03 0.772E+00 1.78 0.0 T 2 -131.2473761 0.811842E+00 0.979E+00 0.15 1.0 T 3 -133.4917271 -0.224435E+01 0.300E+00 0.55 1.0 T 4 -133.5104578 -0.187307E-01 0.226E+00 1.07 1.0 T 5 -133.4902518 0.202060E-01 0.125E+00 0.38 1.0 T 6 -133.5963216 -0.106070E+00 0.120E+00 0.98 1.0 T 7 -133.6113849 -0.150633E-01 0.594E-01 0.82 1.0 T 8 -133.6147082 -0.332334E-02 0.258E-01 0.63 1.0 T 9 -133.6151930 -0.484798E-03 0.201E-01 0.62 1.0 T 10 -133.6152519 -0.588636E-04 0.199E-01 0.67 1.0 T 11 -133.6156833 -0.431382E-03 0.966E-02 0.66 1.0 T 12 -133.6158281 -0.144820E-03 0.733E-02 0.66 1.0 T 13 -133.6157847 0.434404E-04 0.677E-02 0.63 1.0 T 14 -133.6158713 -0.866383E-04 0.317E-02 0.65 1.0 T 15 -133.6158883 -0.170122E-04 0.116E-02 0.65 1.0 T 16 -133.6158891 -0.777342E-06 0.648E-03 0.65 1.8 T 17 -133.6158895 -0.391367E-06 0.371E-03 0.65 3.1 T 18 -133.6158896 -0.162497E-06 0.184E-03 0.65 6.3 T 19 -133.6158897 -0.639988E-07 0.123E-03 0.65 9.4 T 20 -133.6158897 -0.182721E-07 0.462E-04 0.65 25.0 T 21 -133.6158897 -0.327327E-08 0.268E-04 0.65 43.0 T *** convergence criteria satisfied after 21 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8531415 -23.2152 ... ... ... ... 114 2.0000 -0.4062804 -11.0555 115 2.0000 -0.4019300 -10.9371 116 2.0000 -0.3967605 -10.7964 117 2.0000 -0.3942734 -10.7287 118 2.0000 -0.3911048 -10.6425 119 2.0000 -0.3724785 -10.1357 120 1.0000 -0.3326950 -9.0531 (HOMO) 121 0.0000 -0.3087813 -8.4024 (LUMO) 122 -0.2937349 -7.9929 123 -0.2887038 -7.8560 124 -0.2825245 -7.6879 125 -0.2679793 -7.2921 ... ... ... 233 1.2156126 33.0785 ------------------------------------------------------------- HL-Gap 0.0239138 Eh 0.6507 eV Fermi-level -0.3366624 Eh -9.1611 eV SCC (total) 0 d, 0 h, 0 min, 0.242 sec SCC setup ... 0 min, 0.003 sec ( 1.149%) Dispersion ... 0 min, 0.002 sec ( 0.820%) classical contributions ... 0 min, 0.000 sec ( 0.111%) integral evaluation ... 0 min, 0.009 sec ( 3.619%) iterations ... 0 min, 0.200 sec ( 82.343%) molecular gradient ... 0 min, 0.028 sec ( 11.408%) printout ... 0 min, 0.001 sec ( 0.529%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -132.045039862503 Eh :: :: total w/o Gsasa/hb -131.996370530760 Eh :: :: gradient norm 0.080010614431 Eh/a0 :: :: HOMO-LUMO gap 0.650726397759 eV :: ::.................................................:: :: SCC energy -133.615889735050 Eh :: :: -> isotropic ES 0.256644251802 Eh :: :: -> anisotropic ES -0.012659207140 Eh :: :: -> anisotropic XC 0.062917809772 Eh :: :: -> dispersion -0.110078363891 Eh :: :: -> Gsolv -0.095461736039 Eh :: :: -> Gelec -0.046792404296 Eh :: :: -> Gsasa -0.053193211614 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.567982040202 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 225 : : ANC micro-cycles 20 : : degrees of freedom 219 : :.................................................: : 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 9.9287946872678706E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010048 0.010088 0.010136 0.010236 0.010319 0.010424 0.010509 0.010597 0.010688 0.010855 0.011175 Highest eigenvalues 2.032718 2.070177 2.073456 2.220532 2.225096 2.228081 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -133.6158897 -0.133616E+03 0.121E-04 0.65 0.0 T 2 -133.6158897 0.604047E-09 0.175E-04 0.65 65.9 T 3 -133.6158897 -0.949910E-09 0.568E-05 0.65 203.2 T SCC iter. ... 0 min, 0.029 sec gradient ... 0 min, 0.027 sec * total energy : -132.0450399 Eh change -0.6271819E-09 Eh gradient norm : 0.0800111 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3508675 α lambda -0.1545174E-01 maximum displ.: 0.0923647 α in ANC's #56, #35, #50, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -133.7048075 -0.133705E+03 0.219E-01 0.68 0.0 T 2 -133.7044807 0.326726E-03 0.235E-01 0.72 1.0 T 3 -133.7051139 -0.633156E-03 0.982E-02 0.68 1.0 T 4 -133.7050868 0.271423E-04 0.790E-02 0.71 1.0 T 5 -133.7051877 -0.100943E-03 0.349E-02 0.69 1.0 T 6 -133.7052158 -0.280608E-04 0.117E-02 0.70 1.0 T 7 -133.7052168 -0.106525E-05 0.820E-03 0.69 1.4 T 8 -133.7052173 -0.427210E-06 0.515E-03 0.70 2.2 T 9 -133.7052177 -0.422142E-06 0.365E-03 0.69 3.2 T 10 -133.7052178 -0.118144E-06 0.266E-03 0.70 4.3 T 11 -133.7052179 -0.633775E-07 0.202E-03 0.69 5.7 T 12 -133.7052179 -0.315106E-07 0.119E-03 0.69 9.7 T 13 -133.7052179 -0.878529E-08 0.454E-04 0.69 25.4 T 14 -133.7052179 -0.113829E-08 0.325E-04 0.70 35.5 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.027 sec * total energy : -132.0556261 Eh change -0.1058626E-01 Eh gradient norm : 0.0346517 Eh/α predicted -0.8677084E-02 ( -18.03%) displ. norm : 0.3821487 α lambda -0.5521965E-02 maximum displ.: 0.1165797 α in ANC's #35, #16, #28, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -133.7523494 -0.133752E+03 0.177E-01 0.73 0.0 T 2 -133.7518514 0.497994E-03 0.264E-01 0.81 1.0 T 3 -133.7527979 -0.946500E-03 0.686E-02 0.76 1.0 T 4 -133.7528110 -0.131359E-04 0.569E-02 0.76 1.0 T 5 -133.7528126 -0.161610E-05 0.339E-02 0.76 1.0 T 6 -133.7528220 -0.939625E-05 0.784E-03 0.76 1.5 T 7 -133.7528223 -0.294719E-06 0.441E-03 0.76 2.6 T 8 -133.7528224 -0.604633E-07 0.309E-03 0.76 3.7 T 9 -133.7528224 -0.453068E-07 0.233E-03 0.76 5.0 T 10 -133.7528225 -0.205325E-07 0.139E-03 0.76 8.3 T 11 -133.7528225 0.546672E-08 0.111E-03 0.76 10.4 T 12 -133.7528225 -0.678369E-08 0.963E-04 0.76 12.0 T 13 -133.7528225 -0.295502E-07 0.341E-04 0.76 33.8 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.027 sec * total energy : -132.0590639 Eh change -0.3437731E-02 Eh gradient norm : 0.0142656 Eh/α predicted -0.3169662E-02 ( -7.80%) displ. norm : 0.3600809 α lambda -0.2001924E-02 maximum displ.: 0.1232688 α in ANC's #28, #16, #21, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -133.7592812 -0.133759E+03 0.177E-01 0.79 0.0 T 2 -133.7589255 0.355709E-03 0.290E-01 0.85 1.0 T 3 -133.7595177 -0.592183E-03 0.537E-02 0.81 1.0 T 4 -133.7595130 0.471232E-05 0.551E-02 0.82 1.0 T 5 -133.7595223 -0.935694E-05 0.209E-02 0.81 1.0 T 6 -133.7595256 -0.328530E-05 0.594E-03 0.81 1.9 T 7 -133.7595259 -0.255808E-06 0.275E-03 0.81 4.2 T 8 -133.7595259 -0.208026E-07 0.142E-03 0.81 8.2 T 9 -133.7595259 -0.154146E-07 0.131E-03 0.81 8.8 T 10 -133.7595259 -0.893181E-08 0.622E-04 0.81 18.6 T 11 -133.7595259 -0.165491E-08 0.472E-04 0.81 24.5 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.028 sec * total energy : -132.0601588 Eh change -0.1094965E-02 Eh gradient norm : 0.0152317 Eh/α predicted -0.1130870E-02 ( 3.28%) displ. norm : 0.4493895 α lambda -0.2049132E-02 maximum displ.: 0.1638056 α in ANC's #19, #6, #16, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -133.7548167 -0.133755E+03 0.209E-01 0.79 0.0 T 2 -133.7538787 0.938022E-03 0.354E-01 0.89 1.0 T 3 -133.7552692 -0.139047E-02 0.758E-02 0.82 1.0 T 4 -133.7552713 -0.217660E-05 0.686E-02 0.82 1.0 T 5 -133.7552709 0.414941E-06 0.358E-02 0.82 1.0 T 6 -133.7552870 -0.160597E-04 0.836E-03 0.83 1.4 T 7 -133.7552872 -0.198059E-06 0.365E-03 0.83 3.2 T 8 -133.7552873 -0.117713E-06 0.194E-03 0.83 6.0 T 9 -133.7552873 0.179758E-07 0.141E-03 0.82 8.2 T 10 -133.7552873 -0.458205E-07 0.961E-04 0.83 12.0 T 11 -133.7552873 -0.136406E-07 0.762E-04 0.83 15.1 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.027 sec * total energy : -132.0606601 Eh change -0.5012427E-03 Eh gradient norm : 0.0184440 Eh/α predicted -0.1231475E-02 ( 145.68%) displ. norm : 0.1732248 α lambda -0.1286984E-02 maximum displ.: 0.0560638 α in ANC's #6, #31, #16, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -133.7519705 -0.133752E+03 0.821E-02 0.86 0.0 T 2 -133.7519222 0.482421E-04 0.885E-02 0.84 1.0 T 3 -133.7520105 -0.882890E-04 0.376E-02 0.85 1.0 T 4 -133.7520145 -0.392116E-05 0.409E-02 0.84 1.0 T 5 -133.7520268 -0.123358E-04 0.869E-03 0.85 1.3 T 6 -133.7520276 -0.807876E-06 0.448E-03 0.85 2.6 T 7 -133.7520280 -0.367519E-06 0.204E-03 0.85 5.7 T 8 -133.7520280 -0.706436E-08 0.148E-03 0.85 7.8 T 9 -133.7520280 -0.146648E-07 0.694E-04 0.85 16.6 T 10 -133.7520280 -0.629544E-08 0.511E-04 0.85 22.6 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.027 sec * total energy : -132.0613885 Eh change -0.7284141E-03 Eh gradient norm : 0.0082862 Eh/α predicted -0.6628043E-03 ( -9.01%) displ. norm : 0.2130592 α lambda -0.4866969E-03 maximum displ.: 0.0968626 α in ANC's #6, #14, #16, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -133.7511994 -0.133751E+03 0.515E-02 0.85 0.0 T 2 -133.7511991 0.223545E-06 0.469E-02 0.84 1.0 T 3 -133.7512059 -0.675904E-05 0.286E-02 0.85 1.0 T 4 -133.7512058 0.691639E-07 0.241E-02 0.85 1.0 T 5 -133.7512097 -0.387971E-05 0.527E-03 0.85 2.2 T 6 -133.7512100 -0.286404E-06 0.282E-03 0.85 4.1 T 7 -133.7512100 -0.211234E-07 0.145E-03 0.85 8.0 T 8 -133.7512100 -0.164918E-07 0.984E-04 0.85 11.7 T 9 -133.7512100 -0.207123E-08 0.696E-04 0.85 16.6 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.027 sec * total energy : -132.0617445 Eh change -0.3560166E-03 Eh gradient norm : 0.0046534 Eh/α predicted -0.2543958E-03 ( -28.54%) displ. norm : 0.4101795 α lambda -0.5388986E-03 maximum displ.: 0.1988627 α in ANC's #6, #14, #16, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -133.7507728 -0.133751E+03 0.851E-02 0.85 0.0 T 2 -133.7507173 0.555822E-04 0.722E-02 0.87 1.0 T 3 -133.7507483 -0.310193E-04 0.587E-02 0.84 1.0 T 4 -133.7508010 -0.527618E-04 0.505E-02 0.86 1.0 T 5 -133.7508093 -0.829742E-05 0.851E-03 0.86 1.4 T 6 -133.7508102 -0.874972E-06 0.507E-03 0.86 2.3 T 7 -133.7508103 -0.401833E-07 0.266E-03 0.86 4.3 T 8 -133.7508103 -0.546495E-07 0.181E-03 0.86 6.4 T 9 -133.7508103 -0.100943E-07 0.105E-03 0.86 11.0 T 10 -133.7508103 -0.626005E-08 0.862E-04 0.86 13.4 T 11 -133.7508103 -0.292522E-08 0.703E-04 0.86 16.4 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.028 sec * total energy : -132.0621442 Eh change -0.3997036E-03 Eh gradient norm : 0.0068513 Eh/α predicted -0.3147850E-03 ( -21.25%) displ. norm : 0.3818709 α lambda -0.3801091E-03 maximum displ.: 0.1808247 α in ANC's #6, #14, #9, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -133.7527310 -0.133753E+03 0.829E-02 0.85 0.0 T 2 -133.7526387 0.922827E-04 0.787E-02 0.87 1.0 T 3 -133.7527174 -0.787203E-04 0.608E-02 0.85 1.0 T 4 -133.7527684 -0.509684E-04 0.420E-02 0.86 1.0 T 5 -133.7527719 -0.348627E-05 0.615E-03 0.86 1.9 T 6 -133.7527726 -0.713361E-06 0.407E-03 0.86 2.8 T 7 -133.7527728 -0.199842E-06 0.255E-03 0.86 4.5 T 8 -133.7527729 -0.705098E-07 0.175E-03 0.86 6.6 T 9 -133.7527729 -0.434395E-07 0.109E-03 0.86 10.6 T 10 -133.7527729 -0.661382E-08 0.904E-04 0.86 12.8 T 11 -133.7527729 -0.322092E-08 0.608E-04 0.86 19.0 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.027 sec * total energy : -132.0624267 Eh change -0.2824616E-03 Eh gradient norm : 0.0072470 Eh/α predicted -0.2177766E-03 ( -22.90%) displ. norm : 0.3537580 α lambda -0.2830553E-03 maximum displ.: 0.1570651 α in ANC's #6, #14, #9, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -133.7548614 -0.133755E+03 0.830E-02 0.85 0.0 T 2 -133.7547845 0.769174E-04 0.864E-02 0.87 1.0 T 3 -133.7548641 -0.796662E-04 0.550E-02 0.85 1.0 T 4 -133.7548904 -0.262865E-04 0.415E-02 0.86 1.0 T 5 -133.7548939 -0.350159E-05 0.607E-03 0.86 1.9 T 6 -133.7548943 -0.398584E-06 0.347E-03 0.86 3.3 T 7 -133.7548944 -0.621808E-07 0.257E-03 0.86 4.5 T 8 -133.7548944 -0.285635E-07 0.156E-03 0.86 7.4 T 9 -133.7548944 -0.130785E-07 0.112E-03 0.86 10.3 T 10 -133.7548944 -0.460804E-08 0.891E-04 0.86 13.0 T 11 -133.7548944 -0.314870E-08 0.565E-04 0.86 20.5 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.027 sec * total energy : -132.0626275 Eh change -0.2008185E-03 Eh gradient norm : 0.0042029 Eh/α predicted -0.1592435E-03 ( -20.70%) displ. norm : 0.3046075 α lambda -0.1695149E-03 maximum displ.: 0.1334581 α in ANC's #14, #6, #10, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -133.7553922 -0.133755E+03 0.729E-02 0.85 0.0 T 2 -133.7553494 0.427747E-04 0.730E-02 0.86 1.0 T 3 -133.7553945 -0.451574E-04 0.413E-02 0.85 1.0 T 4 -133.7554027 -0.813350E-05 0.450E-02 0.86 1.0 T 5 -133.7554129 -0.102578E-04 0.430E-03 0.85 2.7 T 6 -133.7554131 -0.161628E-06 0.343E-03 0.85 3.4 T 7 -133.7554132 -0.680445E-07 0.213E-03 0.85 5.4 T 8 -133.7554132 -0.213934E-07 0.126E-03 0.85 9.2 T 9 -133.7554132 -0.480753E-08 0.931E-04 0.85 12.4 T 10 -133.7554132 -0.352208E-08 0.757E-04 0.85 15.3 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.027 sec * total energy : -132.0627447 Eh change -0.1172032E-03 Eh gradient norm : 0.0028241 Eh/α predicted -0.9262294E-04 ( -20.97%) displ. norm : 0.2293125 α lambda -0.1145314E-03 maximum displ.: 0.0996763 α in ANC's #10, #8, #14, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -133.7561094 -0.133756E+03 0.585E-02 0.85 0.0 T 2 -133.7561041 0.527288E-05 0.628E-02 0.85 1.0 T 3 -133.7561132 -0.905256E-05 0.270E-02 0.85 1.0 T 4 -133.7561110 0.217520E-05 0.261E-02 0.85 1.0 T 5 -133.7561146 -0.358550E-05 0.347E-03 0.85 3.3 T 6 -133.7561146 0.284325E-08 0.292E-03 0.85 3.9 T 7 -133.7561146 -0.605243E-07 0.161E-03 0.85 7.2 T 8 -133.7561147 -0.233150E-07 0.936E-04 0.85 12.3 T 9 -133.7561147 -0.318963E-08 0.728E-04 0.85 15.9 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.027 sec * total energy : -132.0628240 Eh change -0.7929241E-04 Eh gradient norm : 0.0031126 Eh/α predicted -0.6027726E-04 ( -23.98%) displ. norm : 0.2174426 α lambda -0.9203151E-04 maximum displ.: 0.1019470 α in ANC's #10, #8, #5, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -133.7550672 -0.133755E+03 0.507E-02 0.84 0.0 T 2 -133.7550452 0.219944E-04 0.443E-02 0.85 1.0 T 3 -133.7550606 -0.153773E-04 0.306E-02 0.84 1.0 T 4 -133.7550691 -0.852281E-05 0.382E-02 0.85 1.0 T 5 -133.7550786 -0.952136E-05 0.372E-03 0.84 3.1 T 6 -133.7550787 -0.606301E-07 0.273E-03 0.84 4.2 T 7 -133.7550787 0.229599E-08 0.179E-03 0.84 6.5 T 8 -133.7550787 -0.230916E-07 0.112E-03 0.84 10.3 T 9 -133.7550787 -0.842311E-08 0.650E-04 0.84 17.8 T 10 -133.7550787 -0.306397E-08 0.438E-04 0.84 26.3 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.027 sec * total energy : -132.0628945 Eh change -0.7047887E-04 Eh gradient norm : 0.0032908 Eh/α predicted -0.4819643E-04 ( -31.62%) displ. norm : 0.2595174 α lambda -0.1224453E-03 maximum displ.: 0.1267148 α in ANC's #10, #8, #5, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -133.7549774 -0.133755E+03 0.591E-02 0.84 0.0 T 2 -133.7549749 0.255262E-05 0.554E-02 0.83 1.0 T 3 -133.7549795 -0.463074E-05 0.356E-02 0.84 1.0 T 4 -133.7549801 -0.618805E-06 0.185E-02 0.83 1.0 T 5 -133.7549816 -0.150979E-05 0.354E-03 0.83 3.3 T 6 -133.7549817 -0.423746E-07 0.256E-03 0.83 4.5 T 7 -133.7549817 -0.354364E-07 0.188E-03 0.83 6.1 T 8 -133.7549817 -0.225530E-07 0.858E-04 0.83 13.5 T 9 -133.7549817 -0.292198E-08 0.616E-04 0.83 18.7 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.027 sec * total energy : -132.0629832 Eh change -0.8875343E-04 Eh gradient norm : 0.0038241 Eh/α predicted -0.6534698E-04 ( -26.37%) displ. norm : 0.3071923 α lambda -0.1247158E-03 maximum displ.: 0.1528314 α in ANC's #10, #8, #1, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -133.7527118 -0.133753E+03 0.689E-02 0.82 0.0 T 2 -133.7526829 0.289094E-04 0.542E-02 0.83 1.0 T 3 -133.7526741 0.877930E-05 0.529E-02 0.82 1.0 T 4 -133.7527213 -0.471809E-04 0.453E-02 0.83 1.0 T 5 -133.7527279 -0.659130E-05 0.557E-03 0.83 2.1 T 6 -133.7527281 -0.218284E-06 0.358E-03 0.83 3.2 T 7 -133.7527281 0.210181E-08 0.240E-03 0.83 4.8 T 8 -133.7527282 -0.461377E-07 0.137E-03 0.83 8.4 T 9 -133.7527282 -0.236975E-07 0.855E-04 0.83 13.5 T 10 -133.7527282 -0.106027E-07 0.535E-04 0.83 21.6 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.027 sec * total energy : -132.0630738 Eh change -0.9058511E-04 Eh gradient norm : 0.0038173 Eh/α predicted -0.6824306E-04 ( -24.66%) displ. norm : 0.3259981 α lambda -0.1288281E-03 maximum displ.: 0.1614946 α in ANC's #10, #1, #8, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -133.7519678 -0.133752E+03 0.745E-02 0.82 0.0 T 2 -133.7519601 0.767489E-05 0.634E-02 0.82 1.0 T 3 -133.7519644 -0.427038E-05 0.502E-02 0.81 1.0 T 4 -133.7519703 -0.590511E-05 0.357E-02 0.82 1.0 T 5 -133.7519742 -0.391768E-05 0.402E-03 0.82 2.9 T 6 -133.7519743 -0.189736E-07 0.393E-03 0.82 2.9 T 7 -133.7519744 -0.101246E-06 0.167E-03 0.82 6.9 T 8 -133.7519744 -0.293516E-07 0.984E-04 0.82 11.7 T 9 -133.7519744 -0.240058E-08 0.751E-04 0.82 15.4 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.027 sec * total energy : -132.0631751 Eh change -0.1013410E-03 Eh gradient norm : 0.0045710 Eh/α predicted -0.7126046E-04 ( -29.68%) displ. norm : 0.3870312 α lambda -0.1506771E-03 maximum displ.: 0.1945427 α in ANC's #10, #1, #8, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -133.7516785 -0.133752E+03 0.941E-02 0.81 0.0 T 2 -133.7516715 0.703213E-05 0.809E-02 0.82 1.0 T 3 -133.7516792 -0.777284E-05 0.574E-02 0.81 1.0 T 4 -133.7516824 -0.320918E-05 0.385E-02 0.81 1.0 T 5 -133.7516868 -0.440380E-05 0.630E-03 0.81 1.8 T 6 -133.7516870 -0.194460E-06 0.422E-03 0.81 2.7 T 7 -133.7516872 -0.135731E-06 0.264E-03 0.81 4.4 T 8 -133.7516872 -0.370310E-07 0.114E-03 0.81 10.1 T 9 -133.7516872 -0.289043E-08 0.897E-04 0.81 12.9 T 10 -133.7516872 0.296848E-08 0.102E-03 0.81 11.4 T 11 -133.7516872 -0.990849E-08 0.398E-04 0.81 29.0 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.027 sec * total energy : -132.0632920 Eh change -0.1168508E-03 Eh gradient norm : 0.0043164 Eh/α predicted -0.8662507E-04 ( -25.87%) displ. norm : 0.3990891 α lambda -0.1414455E-03 maximum displ.: 0.2020264 α in ANC's #10, #1, #8, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -133.7519534 -0.133752E+03 0.101E-01 0.81 0.0 T 2 -133.7519438 0.965684E-05 0.864E-02 0.82 1.0 T 3 -133.7519525 -0.869852E-05 0.645E-02 0.81 1.0 T 4 -133.7519580 -0.547094E-05 0.448E-02 0.81 1.0 T 5 -133.7519641 -0.618033E-05 0.976E-03 0.81 1.2 T 6 -133.7519651 -0.924834E-06 0.418E-03 0.81 2.8 T 7 -133.7519652 -0.123116E-06 0.288E-03 0.81 4.0 T 8 -133.7519652 -0.367371E-07 0.111E-03 0.81 10.4 T 9 -133.7519652 -0.308657E-08 0.858E-04 0.81 13.5 T 10 -133.7519652 0.105891E-08 0.791E-04 0.81 14.6 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.028 sec * total energy : -132.0634015 Eh change -0.1095302E-03 Eh gradient norm : 0.0036462 Eh/α predicted -0.8199047E-04 ( -25.14%) displ. norm : 0.4371304 α lambda -0.1337169E-03 maximum displ.: 0.2200616 α in ANC's #10, #1, #8, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -133.7522242 -0.133752E+03 0.111E-01 0.81 0.0 T 2 -133.7522203 0.387419E-05 0.866E-02 0.81 1.0 T 3 -133.7522246 -0.429334E-05 0.683E-02 0.81 1.0 T 4 -133.7522324 -0.780312E-05 0.323E-02 0.81 1.0 T 5 -133.7522353 -0.294783E-05 0.693E-03 0.81 1.7 T 6 -133.7522351 0.193610E-06 0.648E-03 0.81 1.8 T 7 -133.7522356 -0.510875E-06 0.291E-03 0.81 4.0 T 8 -133.7522357 -0.506521E-07 0.136E-03 0.81 8.5 T 9 -133.7522357 -0.689124E-08 0.107E-03 0.81 10.8 T 10 -133.7522357 -0.432800E-08 0.816E-04 0.81 14.1 T 11 -133.7522357 0.599130E-09 0.663E-04 0.81 17.4 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.028 sec * total energy : -132.0635031 Eh change -0.1015947E-03 Eh gradient norm : 0.0035356 Eh/α predicted -0.7963776E-04 ( -21.61%) displ. norm : 0.3821592 α lambda -0.1251383E-03 maximum displ.: 0.1885844 α in ANC's #10, #1, #8, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -133.7540254 -0.133754E+03 0.952E-02 0.81 0.0 T 2 -133.7540255 -0.965129E-07 0.659E-02 0.82 1.0 T 3 -133.7540185 0.706267E-05 0.659E-02 0.81 1.0 T 4 -133.7540301 -0.116360E-04 0.299E-02 0.82 1.0 T 5 -133.7540329 -0.276328E-05 0.780E-03 0.81 1.5 T 6 -133.7540330 -0.167431E-06 0.546E-03 0.81 2.1 T 7 -133.7540334 -0.378006E-06 0.257E-03 0.81 4.5 T 8 -133.7540334 -0.324659E-07 0.134E-03 0.81 8.6 T 9 -133.7540335 -0.106181E-07 0.103E-03 0.81 11.3 T 10 -133.7540335 -0.482126E-08 0.848E-04 0.81 13.6 T 11 -133.7540335 -0.292539E-08 0.501E-04 0.81 23.1 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.027 sec * total energy : -132.0636022 Eh change -0.9905149E-04 Eh gradient norm : 0.0039663 Eh/α predicted -0.7170996E-04 ( -27.60%) displ. norm : 0.5349662 α lambda -0.1487783E-03 maximum displ.: 0.2670944 α in ANC's #10, #1, #8, ... * RMSD in coord.: 0.5822870 α energy gain -0.1856230E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9072411814782619E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010037 0.010073 0.010104 0.010243 0.010334 0.010417 0.010551 0.010618 0.010786 0.010984 0.011317 Highest eigenvalues 2.102900 2.168872 2.175128 2.305228 2.323560 2.327821 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -133.7513194 -0.133751E+03 0.131E-01 0.81 0.0 T 2 -133.7512883 0.311194E-04 0.839E-02 0.82 1.0 T 3 -133.7510599 0.228340E-03 0.935E-02 0.80 1.0 T 4 -133.7512800 -0.220090E-03 0.913E-02 0.82 1.0 T 5 -133.7513395 -0.594679E-04 0.580E-03 0.81 2.0 T 6 -133.7513390 0.473959E-06 0.685E-03 0.81 1.7 T 7 -133.7513400 -0.100443E-05 0.308E-03 0.81 3.7 T 8 -133.7513400 -0.416870E-07 0.202E-03 0.81 5.7 T 9 -133.7513401 -0.239927E-07 0.148E-03 0.81 7.8 T 10 -133.7513401 -0.102345E-07 0.111E-03 0.81 10.4 T 11 -133.7513401 -0.159696E-07 0.428E-04 0.81 27.0 T 12 -133.7513401 -0.188368E-08 0.207E-04 0.81 55.9 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.028 sec * total energy : -132.0637003 Eh change -0.9814174E-04 Eh gradient norm : 0.0055918 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0563739 α lambda -0.8669440E-04 maximum displ.: 0.0241902 α in ANC's #9, #8, #12, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -133.7538644 -0.133754E+03 0.196E-02 0.81 0.0 T 2 -133.7538622 0.223465E-05 0.219E-02 0.81 1.0 T 3 -133.7538664 -0.418031E-05 0.101E-02 0.81 1.1 T 4 -133.7538663 0.405913E-07 0.102E-02 0.81 1.1 T 5 -133.7538667 -0.336419E-06 0.367E-03 0.81 3.2 T 6 -133.7538668 -0.171133E-06 0.123E-03 0.81 9.4 T 7 -133.7538668 0.749023E-08 0.124E-03 0.81 9.3 T 8 -133.7538668 -0.122623E-07 0.936E-04 0.81 12.3 T 9 -133.7538668 -0.922958E-08 0.537E-04 0.81 21.5 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.027 sec * total energy : -132.0637699 Eh change -0.6962345E-04 Eh gradient norm : 0.0025586 Eh/α predicted -0.4753596E-04 ( -31.72%) displ. norm : 0.1411248 α lambda -0.1244997E-03 maximum displ.: 0.0616171 α in ANC's #9, #1, #12, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -133.7566721 -0.133757E+03 0.492E-02 0.81 0.0 T 2 -133.7566589 0.131512E-04 0.533E-02 0.81 1.0 T 3 -133.7566784 -0.194438E-04 0.237E-02 0.81 1.0 T 4 -133.7566762 0.213256E-05 0.293E-02 0.81 1.0 T 5 -133.7566827 -0.645876E-05 0.771E-03 0.81 1.5 T 6 -133.7566829 -0.242232E-06 0.250E-03 0.81 4.6 T 7 -133.7566830 -0.902216E-08 0.154E-03 0.81 7.5 T 8 -133.7566830 -0.393695E-08 0.148E-03 0.81 7.8 T 9 -133.7566830 -0.253766E-07 0.847E-04 0.81 13.6 T 10 -133.7566830 0.597623E-09 0.658E-04 0.81 17.5 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.028 sec * total energy : -132.0638098 Eh change -0.3988241E-04 Eh gradient norm : 0.0047327 Eh/α predicted -0.6349598E-04 ( 59.21%) displ. norm : 0.1231047 α lambda -0.1150014E-03 maximum displ.: 0.0601802 α in ANC's #9, #8, #1, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -133.7565164 -0.133757E+03 0.360E-02 0.81 0.0 T 2 -133.7565058 0.105365E-04 0.403E-02 0.81 1.0 T 3 -133.7565227 -0.168845E-04 0.184E-02 0.81 1.0 T 4 -133.7565230 -0.314371E-06 0.205E-02 0.81 1.0 T 5 -133.7565246 -0.155314E-05 0.684E-03 0.81 1.7 T 6 -133.7565249 -0.359441E-06 0.197E-03 0.81 5.9 T 7 -133.7565249 0.232738E-07 0.175E-03 0.81 6.6 T 8 -133.7565249 -0.414676E-07 0.107E-03 0.81 10.8 T 9 -133.7565250 -0.695897E-08 0.510E-04 0.81 22.7 T 10 -133.7565250 -0.103719E-08 0.394E-04 0.81 29.3 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.027 sec * total energy : -132.0638724 Eh change -0.6259526E-04 Eh gradient norm : 0.0045435 Eh/α predicted -0.5837414E-04 ( -6.74%) displ. norm : 0.0864084 α lambda -0.5749160E-04 maximum displ.: 0.0445364 α in ANC's #9, #8, #1, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -133.7551102 -0.133755E+03 0.186E-02 0.81 0.0 T 2 -133.7551101 0.432788E-07 0.119E-02 0.81 1.0 T 3 -133.7551078 0.227408E-05 0.139E-02 0.81 1.0 T 4 -133.7551102 -0.230838E-05 0.787E-03 0.81 1.5 T 5 -133.7551106 -0.465991E-06 0.141E-03 0.81 8.2 T 6 -133.7551106 -0.972236E-08 0.916E-04 0.81 12.6 T 7 -133.7551106 0.938314E-09 0.765E-04 0.81 15.1 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.028 sec * total energy : -132.0639221 Eh change -0.4965588E-04 Eh gradient norm : 0.0029742 Eh/α predicted -0.2896505E-04 ( -41.67%) displ. norm : 0.2742109 α lambda -0.1343082E-03 maximum displ.: 0.1376635 α in ANC's #9, #8, #1, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -133.7525075 -0.133753E+03 0.581E-02 0.81 0.0 T 2 -133.7525076 -0.421913E-07 0.385E-02 0.82 1.0 T 3 -133.7524975 0.101072E-04 0.476E-02 0.81 1.0 T 4 -133.7525089 -0.114099E-04 0.196E-02 0.82 1.0 T 5 -133.7525107 -0.185217E-05 0.506E-03 0.81 2.3 T 6 -133.7525108 -0.103223E-06 0.325E-03 0.82 3.5 T 7 -133.7525109 -0.497016E-07 0.184E-03 0.82 6.3 T 8 -133.7525109 -0.162332E-07 0.143E-03 0.82 8.1 T 9 -133.7525109 -0.938840E-08 0.128E-03 0.82 9.1 T 10 -133.7525109 -0.196190E-07 0.639E-04 0.82 18.1 T 11 -133.7525109 -0.175265E-08 0.363E-04 0.82 31.8 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.028 sec * total energy : -132.0640181 Eh change -0.9608563E-04 Eh gradient norm : 0.0030894 Eh/α predicted -0.7220613E-04 ( -24.85%) displ. norm : 0.2667562 α lambda -0.8096730E-04 maximum displ.: 0.1337191 α in ANC's #9, #8, #1, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -133.7516184 -0.133752E+03 0.565E-02 0.82 0.0 T 2 -133.7516185 -0.165107E-06 0.371E-02 0.82 1.0 T 3 -133.7516119 0.660240E-05 0.458E-02 0.82 1.0 T 4 -133.7516193 -0.738629E-05 0.138E-02 0.82 1.0 T 5 -133.7516204 -0.113651E-05 0.424E-03 0.82 2.7 T 6 -133.7516205 -0.724748E-07 0.291E-03 0.82 4.0 T 7 -133.7516206 -0.404038E-07 0.164E-03 0.82 7.0 T 8 -133.7516206 -0.127762E-07 0.116E-03 0.82 9.9 T 9 -133.7516206 -0.451084E-08 0.927E-04 0.82 12.5 T 10 -133.7516206 -0.308071E-08 0.559E-04 0.82 20.7 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.027 sec * total energy : -132.0640758 Eh change -0.5766667E-04 Eh gradient norm : 0.0043705 Eh/α predicted -0.4336566E-04 ( -24.80%) displ. norm : 0.1927499 α lambda -0.6804448E-04 maximum displ.: 0.0948409 α in ANC's #9, #8, #1, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -133.7526977 -0.133753E+03 0.418E-02 0.82 0.0 T 2 -133.7526972 0.536956E-06 0.269E-02 0.82 1.0 T 3 -133.7526895 0.772034E-05 0.305E-02 0.83 1.0 T 4 -133.7526974 -0.796459E-05 0.167E-02 0.82 1.0 T 5 -133.7526991 -0.166822E-05 0.241E-03 0.82 4.8 T 6 -133.7526991 -0.273657E-07 0.199E-03 0.82 5.8 T 7 -133.7526991 -0.377790E-08 0.143E-03 0.82 8.1 T 8 -133.7526992 -0.145733E-07 0.801E-04 0.82 14.4 T 9 -133.7526992 0.948631E-09 0.653E-04 0.82 17.7 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.028 sec * total energy : -132.0641300 Eh change -0.5415397E-04 Eh gradient norm : 0.0034900 Eh/α predicted -0.3528678E-04 ( -34.84%) displ. norm : 0.2093727 α lambda -0.8078878E-04 maximum displ.: 0.1003775 α in ANC's #9, #8, #1, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -133.7550456 -0.133755E+03 0.483E-02 0.83 0.0 T 2 -133.7550416 0.399783E-05 0.319E-02 0.83 1.0 T 3 -133.7550156 0.259641E-04 0.385E-02 0.84 1.0 T 4 -133.7550441 -0.285299E-04 0.304E-02 0.83 1.0 T 5 -133.7550486 -0.446237E-05 0.308E-03 0.83 3.7 T 6 -133.7550487 -0.835975E-07 0.234E-03 0.83 4.9 T 7 -133.7550487 -0.462492E-08 0.178E-03 0.83 6.5 T 8 -133.7550487 -0.203451E-07 0.940E-04 0.83 12.3 T 9 -133.7550487 -0.542315E-09 0.757E-04 0.83 15.2 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.027 sec * total energy : -132.0641835 Eh change -0.5351314E-04 Eh gradient norm : 0.0015834 Eh/α predicted -0.4216659E-04 ( -21.20%) displ. norm : 0.1625040 α lambda -0.2479198E-04 maximum displ.: 0.0831418 α in ANC's #8, #1, #9, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -133.7560531 -0.133756E+03 0.406E-02 0.84 0.0 T 2 -133.7560510 0.211356E-05 0.275E-02 0.83 1.0 T 3 -133.7560390 0.119059E-04 0.355E-02 0.84 1.0 T 4 -133.7560531 -0.140320E-04 0.203E-02 0.83 1.0 T 5 -133.7560546 -0.155471E-05 0.283E-03 0.84 4.1 T 6 -133.7560547 -0.396767E-07 0.199E-03 0.84 5.8 T 7 -133.7560547 0.226939E-08 0.151E-03 0.84 7.7 T 8 -133.7560547 -0.186669E-07 0.817E-04 0.84 14.1 T 9 -133.7560547 -0.220126E-08 0.622E-04 0.84 18.6 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.027 sec * total energy : -132.0642061 Eh change -0.2258334E-04 Eh gradient norm : 0.0014680 Eh/α predicted -0.1254166E-04 ( -44.47%) displ. norm : 0.0814733 α lambda -0.1403184E-04 maximum displ.: 0.0416739 α in ANC's #8, #1, #9, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -133.7557272 -0.133756E+03 0.228E-02 0.83 0.0 T 2 -133.7557273 -0.884156E-07 0.148E-02 0.83 1.0 T 3 -133.7557267 0.567794E-06 0.191E-02 0.83 1.0 T 4 -133.7557274 -0.730930E-06 0.265E-03 0.83 4.4 T 5 -133.7557275 -0.418808E-07 0.156E-03 0.83 7.4 T 6 -133.7557275 -0.413613E-08 0.120E-03 0.83 9.7 T 7 -133.7557275 -0.106682E-07 0.677E-04 0.83 17.1 T 8 -133.7557275 -0.183144E-08 0.510E-04 0.83 22.6 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.028 sec * total energy : -132.0642231 Eh change -0.1703297E-04 Eh gradient norm : 0.0011812 Eh/α predicted -0.7039017E-05 ( -58.67%) displ. norm : 0.1757020 α lambda -0.2754795E-04 maximum displ.: 0.0838784 α in ANC's #8, #1, #7, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -133.7544185 -0.133754E+03 0.477E-02 0.83 0.0 T 2 -133.7544169 0.156112E-05 0.302E-02 0.83 1.0 T 3 -133.7543914 0.255232E-04 0.430E-02 0.82 1.0 T 4 -133.7544192 -0.277879E-04 0.199E-02 0.83 1.0 T 5 -133.7544208 -0.158134E-05 0.309E-03 0.83 3.7 T 6 -133.7544208 -0.322024E-07 0.221E-03 0.83 5.2 T 7 -133.7544208 -0.698319E-08 0.160E-03 0.83 7.2 T 8 -133.7544208 -0.405891E-07 0.959E-04 0.83 12.0 T 9 -133.7544208 0.821595E-08 0.102E-03 0.83 11.3 T 10 -133.7544209 -0.201363E-07 0.444E-04 0.83 26.0 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.028 sec * total energy : -132.0642491 Eh change -0.2602937E-04 Eh gradient norm : 0.0015056 Eh/α predicted -0.1396769E-04 ( -46.34%) displ. norm : 0.1506422 α lambda -0.1847678E-04 maximum displ.: 0.0677646 α in ANC's #8, #1, #7, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -133.7541430 -0.133754E+03 0.394E-02 0.83 0.0 T 2 -133.7541402 0.276758E-05 0.245E-02 0.83 1.0 T 3 -133.7540885 0.517251E-04 0.483E-02 0.82 1.0 T 4 -133.7541405 -0.519850E-04 0.124E-02 0.83 1.0 T 5 -133.7541449 -0.442933E-05 0.244E-03 0.83 4.7 T 6 -133.7541450 -0.389408E-07 0.214E-03 0.83 5.4 T 7 -133.7541450 -0.232555E-07 0.137E-03 0.83 8.4 T 8 -133.7541450 -0.123113E-07 0.862E-04 0.83 13.4 T 9 -133.7541450 0.183604E-09 0.761E-04 0.83 15.2 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.028 sec * total energy : -132.0642690 Eh change -0.1991398E-04 Eh gradient norm : 0.0015148 Eh/α predicted -0.9335826E-05 ( -53.12%) displ. norm : 0.1747393 α lambda -0.1925268E-04 maximum displ.: 0.0770125 α in ANC's #8, #7, #1, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -133.7541623 -0.133754E+03 0.444E-02 0.82 0.0 T 2 -133.7541580 0.424516E-05 0.288E-02 0.83 1.0 T 3 -133.7540997 0.583287E-04 0.598E-02 0.82 1.0 T 4 -133.7541565 -0.567590E-04 0.135E-02 0.82 1.0 T 5 -133.7541649 -0.845833E-05 0.286E-03 0.82 4.0 T 6 -133.7541650 -0.548652E-07 0.277E-03 0.82 4.2 T 7 -133.7541650 -0.288041E-07 0.169E-03 0.82 6.8 T 8 -133.7541650 -0.189128E-07 0.993E-04 0.82 11.6 T 9 -133.7541650 0.132889E-08 0.975E-04 0.82 11.8 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.027 sec * total energy : -132.0642929 Eh change -0.2390995E-04 Eh gradient norm : 0.0013457 Eh/α predicted -0.9758013E-05 ( -59.19%) displ. norm : 0.2792571 α lambda -0.3039124E-04 maximum displ.: 0.1263165 α in ANC's #8, #1, #7, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -133.7538052 -0.133754E+03 0.716E-02 0.82 0.0 T 2 -133.7537964 0.876491E-05 0.485E-02 0.83 1.0 T 3 -133.7537152 0.812257E-04 0.863E-02 0.81 1.0 T 4 -133.7538035 -0.882978E-04 0.221E-02 0.82 1.0 T 5 -133.7538106 -0.710506E-05 0.421E-03 0.82 2.7 T 6 -133.7538106 -0.756060E-08 0.413E-03 0.82 2.8 T 7 -133.7538107 -0.115499E-06 0.265E-03 0.82 4.4 T 8 -133.7538108 -0.368532E-07 0.141E-03 0.82 8.2 T 9 -133.7538108 0.285078E-08 0.145E-03 0.82 8.0 T 10 -133.7538108 -0.161704E-07 0.692E-04 0.82 16.7 T 11 -133.7538108 -0.495837E-08 0.278E-04 0.82 41.5 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.028 sec * total energy : -132.0643250 Eh change -0.3201628E-04 Eh gradient norm : 0.0015645 Eh/α predicted -0.1572405E-04 ( -50.89%) displ. norm : 0.2414468 α lambda -0.2486331E-04 maximum displ.: 0.1141515 α in ANC's #1, #7, #8, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -133.7540918 -0.133754E+03 0.623E-02 0.82 0.0 T 2 -133.7540883 0.351604E-05 0.431E-02 0.82 1.0 T 3 -133.7540591 0.291633E-04 0.661E-02 0.81 1.0 T 4 -133.7540945 -0.353582E-04 0.175E-02 0.82 1.0 T 5 -133.7540955 -0.984263E-06 0.409E-03 0.82 2.8 T 6 -133.7540955 0.943609E-08 0.306E-03 0.82 3.8 T 7 -133.7540955 -0.831532E-07 0.271E-03 0.82 4.3 T 8 -133.7540956 -0.342441E-07 0.124E-03 0.82 9.3 T 9 -133.7540956 -0.308211E-08 0.105E-03 0.82 11.0 T 10 -133.7540956 -0.108168E-07 0.819E-04 0.82 14.1 T 11 -133.7540956 -0.326901E-08 0.161E-04 0.82 71.8 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.027 sec * total energy : -132.0643491 Eh change -0.2415457E-04 Eh gradient norm : 0.0017242 Eh/α predicted -0.1275842E-04 ( -47.18%) displ. norm : 0.1956817 α lambda -0.2007895E-04 maximum displ.: 0.1004048 α in ANC's #1, #8, #7, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -133.7544160 -0.133754E+03 0.489E-02 0.82 0.0 T 2 -133.7544151 0.897038E-06 0.327E-02 0.82 1.0 T 3 -133.7544009 0.142265E-04 0.514E-02 0.82 1.0 T 4 -133.7544171 -0.162378E-04 0.111E-02 0.82 1.0 T 5 -133.7544176 -0.498218E-06 0.364E-03 0.82 3.2 T 6 -133.7544176 -0.217588E-08 0.301E-03 0.82 3.8 T 7 -133.7544177 -0.100650E-06 0.170E-03 0.82 6.8 T 8 -133.7544177 -0.368624E-08 0.115E-03 0.82 10.1 T 9 -133.7544177 -0.419436E-08 0.833E-04 0.82 13.9 T 10 -133.7544177 -0.172741E-08 0.570E-04 0.82 20.3 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.027 sec * total energy : -132.0643735 Eh change -0.2435709E-04 Eh gradient norm : 0.0012433 Eh/α predicted -0.1021121E-04 ( -58.08%) displ. norm : 0.2933317 α lambda -0.3006779E-04 maximum displ.: 0.1541304 α in ANC's #1, #8, #7, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -133.7542140 -0.133754E+03 0.718E-02 0.82 0.0 T 2 -133.7542108 0.321155E-05 0.493E-02 0.83 1.0 T 3 -133.7541783 0.324229E-04 0.796E-02 0.81 1.0 T 4 -133.7542160 -0.376976E-04 0.122E-02 0.82 1.0 T 5 -133.7542174 -0.141286E-05 0.645E-03 0.82 1.8 T 6 -133.7542175 -0.486685E-07 0.487E-03 0.82 2.4 T 7 -133.7542177 -0.210753E-06 0.227E-03 0.82 5.1 T 8 -133.7542177 -0.255126E-07 0.166E-03 0.82 7.0 T 9 -133.7542177 -0.216443E-07 0.113E-03 0.82 10.2 T 10 -133.7542178 -0.489169E-08 0.766E-04 0.82 15.1 T 11 -133.7542178 -0.534965E-08 0.138E-04 0.82 83.6 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.027 sec * total energy : -132.0644076 Eh change -0.3414672E-04 Eh gradient norm : 0.0011567 Eh/α predicted -0.1561101E-04 ( -54.28%) displ. norm : 0.2891925 α lambda -0.2621752E-04 maximum displ.: 0.1530183 α in ANC's #1, #7, #8, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -133.7543287 -0.133754E+03 0.685E-02 0.82 0.0 T 2 -133.7543241 0.460846E-05 0.504E-02 0.83 1.0 T 3 -133.7543057 0.184289E-04 0.676E-02 0.82 1.0 T 4 -133.7543314 -0.257413E-04 0.156E-02 0.82 1.0 T 5 -133.7543323 -0.838242E-06 0.607E-03 0.82 1.9 T 6 -133.7543324 -0.899443E-07 0.454E-03 0.82 2.5 T 7 -133.7543325 -0.111603E-06 0.223E-03 0.82 5.2 T 8 -133.7543325 -0.362477E-07 0.157E-03 0.82 7.3 T 9 -133.7543325 -0.123624E-07 0.119E-03 0.82 9.7 T 10 -133.7543325 0.366825E-08 0.919E-04 0.82 12.6 T 11 -133.7543325 -0.130250E-07 0.315E-04 0.82 36.6 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.027 sec * total energy : -132.0644360 Eh change -0.2837670E-04 Eh gradient norm : 0.0014896 Eh/α predicted -0.1359711E-04 ( -52.08%) displ. norm : 0.3498959 α lambda -0.2530933E-04 maximum displ.: 0.1883562 α in ANC's #1, #7, #8, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -133.7533759 -0.133753E+03 0.845E-02 0.82 0.0 T 2 -133.7533651 0.107520E-04 0.627E-02 0.83 1.0 T 3 -133.7533300 0.351013E-04 0.839E-02 0.81 1.0 T 4 -133.7533796 -0.496408E-04 0.279E-02 0.82 1.0 T 5 -133.7533822 -0.254537E-05 0.744E-03 0.82 1.6 T 6 -133.7533824 -0.203309E-06 0.505E-03 0.82 2.3 T 7 -133.7533825 -0.804080E-07 0.275E-03 0.82 4.2 T 8 -133.7533825 -0.558211E-07 0.195E-03 0.82 5.9 T 9 -133.7533825 -0.669900E-08 0.160E-03 0.82 7.2 T 10 -133.7533826 -0.173983E-07 0.830E-04 0.82 13.9 T 11 -133.7533826 -0.892751E-08 0.335E-04 0.82 34.5 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.027 sec * total energy : -132.0644638 Eh change -0.2777653E-04 Eh gradient norm : 0.0016814 Eh/α predicted -0.1334705E-04 ( -51.95%) displ. norm : 0.2737527 α lambda -0.2504758E-04 maximum displ.: 0.1428949 α in ANC's #7, #1, #4, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -133.7546637 -0.133755E+03 0.630E-02 0.82 0.0 T 2 -133.7546545 0.923252E-05 0.499E-02 0.83 1.0 T 3 -133.7546458 0.867392E-05 0.537E-02 0.81 1.0 T 4 -133.7546662 -0.203985E-04 0.288E-02 0.82 1.0 T 5 -133.7546690 -0.283003E-05 0.576E-03 0.82 2.0 T 6 -133.7546692 -0.114880E-06 0.375E-03 0.82 3.1 T 7 -133.7546692 -0.267384E-07 0.191E-03 0.82 6.0 T 8 -133.7546692 -0.247933E-07 0.146E-03 0.82 7.9 T 9 -133.7546692 0.706382E-08 0.157E-03 0.82 7.4 T 10 -133.7546692 -0.264628E-07 0.604E-04 0.82 19.1 T 11 -133.7546692 -0.789854E-08 0.357E-04 0.82 32.3 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.027 sec * total energy : -132.0644902 Eh change -0.2639578E-04 Eh gradient norm : 0.0017344 Eh/α predicted -0.1294121E-04 ( -50.97%) displ. norm : 0.3823144 α lambda -0.3357154E-04 maximum displ.: 0.2039940 α in ANC's #1, #7, #4, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -133.7535528 -0.133754E+03 0.895E-02 0.81 0.0 T 2 -133.7535375 0.152753E-04 0.664E-02 0.82 1.0 T 3 -133.7535048 0.326654E-04 0.789E-02 0.81 1.0 T 4 -133.7535553 -0.505275E-04 0.423E-02 0.82 1.0 T 5 -133.7535621 -0.670281E-05 0.735E-03 0.82 1.6 T 6 -133.7535623 -0.253225E-06 0.511E-03 0.82 2.3 T 7 -133.7535624 -0.562323E-07 0.281E-03 0.82 4.1 T 8 -133.7535624 -0.560397E-07 0.229E-03 0.82 5.0 T 9 -133.7535624 -0.235385E-07 0.149E-03 0.82 7.7 T 10 -133.7535624 0.117157E-07 0.934E-04 0.82 12.4 T 11 -133.7535624 -0.199368E-07 0.582E-04 0.82 19.8 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.027 sec * total energy : -132.0645244 Eh change -0.3422984E-04 Eh gradient norm : 0.0019908 Eh/α predicted -0.1787933E-04 ( -47.77%) displ. norm : 0.3276397 α lambda -0.3540440E-04 maximum displ.: 0.1741353 α in ANC's #7, #1, #4, ... * RMSD in coord.: 0.4267008 α energy gain -0.9222413E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9072245981463910E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010034 0.010064 0.010096 0.010250 0.010346 0.010414 0.010556 0.010612 0.010783 0.010982 0.011303 Highest eigenvalues 2.100957 2.172379 2.177698 2.303386 2.323606 2.323831 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -133.7546490 -0.133755E+03 0.667E-02 0.81 0.0 T 2 -133.7546402 0.882941E-05 0.541E-02 0.81 1.0 T 3 -133.7546398 0.405501E-06 0.491E-02 0.81 1.0 T 4 -133.7546501 -0.103566E-04 0.364E-02 0.81 1.0 T 5 -133.7546558 -0.570893E-05 0.761E-03 0.81 1.5 T 6 -133.7546561 -0.247843E-06 0.403E-03 0.81 2.9 T 7 -133.7546561 0.219324E-07 0.282E-03 0.81 4.1 T 8 -133.7546562 -0.823904E-07 0.209E-03 0.81 5.5 T 9 -133.7546562 -0.324735E-07 0.131E-03 0.81 8.8 T 10 -133.7546562 0.262847E-07 0.114E-03 0.81 10.1 T 11 -133.7546562 -0.331760E-07 0.587E-04 0.81 19.7 T 12 -133.7546562 -0.119426E-07 0.217E-04 0.81 53.2 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.027 sec * total energy : -132.0645590 Eh change -0.3458006E-04 Eh gradient norm : 0.0018560 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0351426 α lambda -0.1276617E-04 maximum displ.: 0.0173430 α in ANC's #16, #1, #5, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -133.7546746 -0.133755E+03 0.147E-02 0.81 0.0 T 2 -133.7546729 0.175609E-05 0.194E-02 0.81 1.0 T 3 -133.7546752 -0.237161E-05 0.745E-03 0.81 1.6 T 4 -133.7546751 0.956229E-07 0.899E-03 0.81 1.3 T 5 -133.7546755 -0.364513E-06 0.119E-03 0.81 9.7 T 6 -133.7546755 -0.117558E-07 0.825E-04 0.81 14.0 T 7 -133.7546755 -0.129788E-08 0.590E-04 0.81 19.6 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.027 sec * total energy : -132.0645702 Eh change -0.1126114E-04 Eh gradient norm : 0.0010021 Eh/α predicted -0.7013683E-05 ( -37.72%) displ. norm : 0.0491407 α lambda -0.9916644E-05 maximum displ.: 0.0250728 α in ANC's #16, #1, #32, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -133.7546110 -0.133755E+03 0.160E-02 0.81 0.0 T 2 -133.7546079 0.315493E-05 0.225E-02 0.81 1.0 T 3 -133.7546122 -0.437269E-05 0.738E-03 0.81 1.6 T 4 -133.7546122 0.252062E-07 0.882E-03 0.81 1.3 T 5 -133.7546126 -0.339682E-06 0.195E-03 0.81 5.9 T 6 -133.7546126 -0.537274E-07 0.799E-04 0.81 14.4 T 7 -133.7546126 0.193012E-09 0.618E-04 0.81 18.7 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.027 sec * total energy : -132.0645788 Eh change -0.8590350E-05 Eh gradient norm : 0.0012121 Eh/α predicted -0.4966404E-05 ( -42.19%) displ. norm : 0.1016719 α lambda -0.1594940E-04 maximum displ.: 0.0494067 α in ANC's #16, #1, #5, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -133.7543225 -0.133754E+03 0.326E-02 0.82 0.0 T 2 -133.7543113 0.111869E-04 0.506E-02 0.81 1.0 T 3 -133.7543267 -0.153407E-04 0.145E-02 0.81 1.0 T 4 -133.7543269 -0.231042E-06 0.135E-02 0.81 1.0 T 5 -133.7543274 -0.552273E-06 0.533E-03 0.81 2.2 T 6 -133.7543276 -0.152052E-06 0.132E-03 0.81 8.7 T 7 -133.7543276 -0.313150E-08 0.926E-04 0.81 12.5 T 8 -133.7543276 -0.390273E-08 0.726E-04 0.81 15.9 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.027 sec * total energy : -132.0645752 Eh change 0.3623024E-05 Eh gradient norm : 0.0026551 Eh/α predicted -0.8013283E-05 (-321.18%) displ. norm : 0.0151031 α lambda -0.1946130E-04 maximum displ.: 0.0077703 α in ANC's #34, #1, #33, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -133.7543422 -0.133754E+03 0.102E-02 0.81 0.0 T 2 -133.7543418 0.441236E-06 0.133E-02 0.81 1.0 T 3 -133.7543426 -0.830957E-06 0.524E-03 0.81 2.2 T 4 -133.7543426 -0.538591E-07 0.376E-03 0.81 3.1 T 5 -133.7543427 -0.302416E-07 0.199E-03 0.81 5.8 T 6 -133.7543427 -0.301930E-07 0.518E-04 0.81 22.3 T 7 -133.7543427 -0.842391E-09 0.307E-04 0.81 37.6 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.027 sec * total energy : -132.0645887 Eh change -0.1346227E-04 Eh gradient norm : 0.0013006 Eh/α predicted -0.9734298E-05 ( -27.69%) displ. norm : 0.0377743 α lambda -0.1064160E-04 maximum displ.: 0.0179260 α in ANC's #1, #34, #3, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -133.7544807 -0.133754E+03 0.168E-02 0.81 0.0 T 2 -133.7544791 0.163112E-05 0.215E-02 0.81 1.0 T 3 -133.7544816 -0.249645E-05 0.871E-03 0.81 1.3 T 4 -133.7544817 -0.171138E-06 0.707E-03 0.81 1.6 T 5 -133.7544819 -0.165183E-06 0.323E-03 0.81 3.6 T 6 -133.7544820 -0.485049E-07 0.847E-04 0.81 13.6 T 7 -133.7544820 -0.132968E-08 0.579E-04 0.81 20.0 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.028 sec * total energy : -132.0645949 Eh change -0.6217259E-05 Eh gradient norm : 0.0009539 Eh/α predicted -0.5329154E-05 ( -14.28%) displ. norm : 0.0422782 α lambda -0.4418057E-05 maximum displ.: 0.0231586 α in ANC's #1, #16, #3, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -133.7545045 -0.133755E+03 0.715E-03 0.81 0.0 T 2 -133.7545043 0.172594E-06 0.726E-03 0.81 1.6 T 3 -133.7545045 -0.176222E-06 0.482E-03 0.81 2.4 T 4 -133.7545046 -0.707581E-07 0.383E-03 0.81 3.0 T 5 -133.7545046 -0.337590E-07 0.978E-04 0.81 11.8 T 6 -133.7545046 -0.101268E-07 0.460E-04 0.81 25.1 T SCC iter. ... 0 min, 0.055 sec gradient ... 0 min, 0.027 sec * total energy : -132.0646001 Eh change -0.5179707E-05 Eh gradient norm : 0.0006636 Eh/α predicted -0.2211282E-05 ( -57.31%) displ. norm : 0.0970788 α lambda -0.7983407E-05 maximum displ.: 0.0532476 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -133.7545293 -0.133755E+03 0.144E-02 0.81 0.0 T 2 -133.7545291 0.209183E-06 0.135E-02 0.81 1.0 T 3 -133.7545294 -0.297281E-06 0.102E-02 0.81 1.1 T 4 -133.7545296 -0.155114E-06 0.449E-03 0.81 2.6 T 5 -133.7545297 -0.118709E-06 0.210E-03 0.81 5.5 T 6 -133.7545298 -0.445498E-07 0.985E-04 0.81 11.7 T 7 -133.7545298 0.863650E-09 0.691E-04 0.81 16.7 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.028 sec * total energy : -132.0646085 Eh change -0.8431926E-05 Eh gradient norm : 0.0005003 Eh/α predicted -0.4008918E-05 ( -52.46%) displ. norm : 0.1158934 α lambda -0.6120978E-05 maximum displ.: 0.0645389 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -133.7545345 -0.133755E+03 0.173E-02 0.81 0.0 T 2 -133.7545344 0.112899E-06 0.143E-02 0.81 1.0 T 3 -133.7545345 -0.137037E-06 0.120E-02 0.81 1.0 T 4 -133.7545348 -0.259813E-06 0.553E-03 0.81 2.1 T 5 -133.7545349 -0.147969E-06 0.199E-03 0.81 5.8 T 6 -133.7545350 -0.317881E-07 0.134E-03 0.81 8.6 T 7 -133.7545350 -0.630752E-08 0.798E-04 0.81 14.5 T 8 -133.7545350 -0.485360E-08 0.513E-04 0.81 22.5 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.027 sec * total energy : -132.0646160 Eh change -0.7525218E-05 Eh gradient norm : 0.0006450 Eh/α predicted -0.3079416E-05 ( -59.08%) displ. norm : 0.1443672 α lambda -0.7217597E-05 maximum displ.: 0.0809723 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -133.7545760 -0.133755E+03 0.221E-02 0.81 0.0 T 2 -133.7545758 0.222690E-06 0.193E-02 0.81 1.0 T 3 -133.7545764 -0.602810E-06 0.132E-02 0.81 1.0 T 4 -133.7545766 -0.135989E-06 0.687E-03 0.81 1.7 T 5 -133.7545768 -0.258676E-06 0.222E-03 0.81 5.2 T 6 -133.7545769 -0.303668E-07 0.167E-03 0.81 6.9 T 7 -133.7545769 -0.128704E-07 0.789E-04 0.81 14.6 T 8 -133.7545769 -0.402272E-08 0.639E-04 0.81 18.1 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.027 sec * total energy : -132.0646249 Eh change -0.8910885E-05 Eh gradient norm : 0.0005169 Eh/α predicted -0.3644360E-05 ( -59.10%) displ. norm : 0.1717023 α lambda -0.8268878E-05 maximum displ.: 0.0977042 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -133.7546340 -0.133755E+03 0.262E-02 0.81 0.0 T 2 -133.7546336 0.412888E-06 0.226E-02 0.81 1.0 T 3 -133.7546344 -0.819025E-06 0.155E-02 0.81 1.0 T 4 -133.7546348 -0.377984E-06 0.734E-03 0.81 1.6 T 5 -133.7546350 -0.203176E-06 0.194E-03 0.81 5.9 T 6 -133.7546350 -0.678219E-08 0.171E-03 0.81 6.8 T 7 -133.7546350 -0.668970E-08 0.733E-04 0.81 15.8 T 8 -133.7546350 -0.298650E-08 0.538E-04 0.81 21.5 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.027 sec * total energy : -132.0646347 Eh change -0.9724521E-05 Eh gradient norm : 0.0004849 Eh/α predicted -0.4189621E-05 ( -56.92%) displ. norm : 0.1828771 α lambda -0.8220015E-05 maximum displ.: 0.1053689 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -133.7546323 -0.133755E+03 0.288E-02 0.81 0.0 T 2 -133.7546312 0.109840E-05 0.258E-02 0.82 1.0 T 3 -133.7546325 -0.130236E-05 0.180E-02 0.81 1.0 T 4 -133.7546329 -0.310530E-06 0.133E-02 0.81 1.0 T 5 -133.7546336 -0.766182E-06 0.337E-03 0.81 3.4 T 6 -133.7546337 -0.646495E-07 0.167E-03 0.81 6.9 T 7 -133.7546337 -0.767770E-08 0.106E-03 0.81 10.9 T 8 -133.7546337 -0.609313E-08 0.777E-04 0.81 14.9 T 9 -133.7546337 -0.284359E-08 0.482E-04 0.81 23.9 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.027 sec * total energy : -132.0646443 Eh change -0.9681218E-05 Eh gradient norm : 0.0004661 Eh/α predicted -0.4173209E-05 ( -56.89%) displ. norm : 0.1749936 α lambda -0.8087850E-05 maximum displ.: 0.1023098 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -133.7546784 -0.133755E+03 0.274E-02 0.81 0.0 T 2 -133.7546767 0.174291E-05 0.254E-02 0.82 1.0 T 3 -133.7546781 -0.138130E-05 0.188E-02 0.81 1.0 T 4 -133.7546788 -0.747992E-06 0.137E-02 0.81 1.0 T 5 -133.7546796 -0.741834E-06 0.316E-03 0.81 3.6 T 6 -133.7546796 -0.653969E-07 0.149E-03 0.81 7.8 T 7 -133.7546796 -0.573937E-08 0.107E-03 0.81 10.8 T 8 -133.7546796 -0.471348E-08 0.632E-04 0.81 18.3 T 9 -133.7546796 -0.128165E-08 0.475E-04 0.81 24.3 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.027 sec * total energy : -132.0646538 Eh change -0.9420870E-05 Eh gradient norm : 0.0005314 Eh/α predicted -0.4099849E-05 ( -56.48%) displ. norm : 0.1671168 α lambda -0.8863221E-05 maximum displ.: 0.0983554 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -133.7547646 -0.133755E+03 0.278E-02 0.81 0.0 T 2 -133.7547621 0.248812E-05 0.263E-02 0.82 1.0 T 3 -133.7547636 -0.141753E-05 0.212E-02 0.81 1.0 T 4 -133.7547652 -0.166618E-05 0.129E-02 0.81 1.0 T 5 -133.7547658 -0.587446E-06 0.300E-03 0.81 3.8 T 6 -133.7547659 -0.620297E-07 0.148E-03 0.81 7.8 T 7 -133.7547659 -0.555002E-08 0.105E-03 0.81 11.0 T 8 -133.7547659 -0.462856E-08 0.606E-04 0.81 19.0 T 9 -133.7547659 -0.109731E-08 0.469E-04 0.81 24.6 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.027 sec * total energy : -132.0646646 Eh change -0.1085035E-04 Eh gradient norm : 0.0004836 Eh/α predicted -0.4487865E-05 ( -58.64%) displ. norm : 0.1927924 α lambda -0.1069307E-04 maximum displ.: 0.1133338 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -133.7546148 -0.133755E+03 0.350E-02 0.81 0.0 T 2 -133.7546090 0.582606E-05 0.353E-02 0.82 1.0 T 3 -133.7546132 -0.420369E-05 0.273E-02 0.81 1.0 T 4 -133.7546161 -0.291245E-05 0.147E-02 0.81 1.0 T 5 -133.7546171 -0.978028E-06 0.389E-03 0.82 3.0 T 6 -133.7546172 -0.116241E-06 0.171E-03 0.82 6.8 T 7 -133.7546172 -0.578723E-08 0.118E-03 0.82 9.8 T 8 -133.7546172 -0.667242E-08 0.688E-04 0.82 16.8 T 9 -133.7546172 -0.100277E-08 0.568E-04 0.82 20.3 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.027 sec * total energy : -132.0646772 Eh change -0.1257737E-04 Eh gradient norm : 0.0004509 Eh/α predicted -0.5437239E-05 ( -56.77%) displ. norm : 0.1836460 α lambda -0.9205334E-05 maximum displ.: 0.1094758 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -133.7544595 -0.133754E+03 0.347E-02 0.81 0.0 T 2 -133.7544545 0.493978E-05 0.332E-02 0.82 1.0 T 3 -133.7544568 -0.231110E-05 0.287E-02 0.81 1.0 T 4 -133.7544606 -0.379140E-05 0.131E-02 0.82 1.0 T 5 -133.7544615 -0.907250E-06 0.335E-03 0.82 3.4 T 6 -133.7544616 -0.696225E-07 0.169E-03 0.82 6.9 T 7 -133.7544616 -0.496587E-08 0.106E-03 0.82 10.9 T 8 -133.7544616 -0.657491E-08 0.620E-04 0.82 18.6 T 9 -133.7544616 -0.142393E-10 0.536E-04 0.82 21.6 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.027 sec * total energy : -132.0646875 Eh change -0.1026905E-04 Eh gradient norm : 0.0004836 Eh/α predicted -0.4673727E-05 ( -54.49%) displ. norm : 0.1405790 α lambda -0.6789630E-05 maximum displ.: 0.0859376 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -133.7544602 -0.133754E+03 0.268E-02 0.82 0.0 T 2 -133.7544579 0.225001E-05 0.238E-02 0.82 1.0 T 3 -133.7544577 0.210693E-06 0.236E-02 0.81 1.0 T 4 -133.7544608 -0.309313E-05 0.983E-03 0.82 1.2 T 5 -133.7544612 -0.443553E-06 0.216E-03 0.82 5.4 T 6 -133.7544613 -0.227469E-07 0.134E-03 0.82 8.6 T 7 -133.7544613 -0.386655E-08 0.764E-04 0.82 15.1 T 8 -133.7544613 -0.276464E-08 0.479E-04 0.82 24.1 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.027 sec * total energy : -132.0646956 Eh change -0.8163976E-05 Eh gradient norm : 0.0003709 Eh/α predicted -0.3427018E-05 ( -58.02%) displ. norm : 0.1237234 α lambda -0.6831628E-05 maximum displ.: 0.0771783 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -133.7544996 -0.133754E+03 0.225E-02 0.82 0.0 T 2 -133.7544986 0.995136E-06 0.182E-02 0.82 1.0 T 3 -133.7544975 0.114982E-05 0.201E-02 0.81 1.0 T 4 -133.7545000 -0.248784E-05 0.936E-03 0.82 1.2 T 5 -133.7545003 -0.320890E-06 0.169E-03 0.82 6.8 T 6 -133.7545003 -0.112455E-07 0.118E-03 0.82 9.8 T 7 -133.7545003 -0.385191E-08 0.629E-04 0.82 18.4 T 8 -133.7545003 -0.198224E-08 0.425E-04 0.82 27.2 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.028 sec * total energy : -132.0647048 Eh change -0.9133797E-05 Eh gradient norm : 0.0003467 Eh/α predicted -0.3440751E-05 ( -62.33%) displ. norm : 0.1731025 α lambda -0.9984031E-05 maximum displ.: 0.1078645 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -133.7543992 -0.133754E+03 0.304E-02 0.82 0.0 T 2 -133.7543980 0.116297E-05 0.230E-02 0.82 1.0 T 3 -133.7543959 0.210086E-05 0.250E-02 0.81 1.0 T 4 -133.7543992 -0.331075E-05 0.151E-02 0.82 1.0 T 5 -133.7544002 -0.983365E-06 0.257E-03 0.82 4.5 T 6 -133.7544002 -0.272083E-07 0.158E-03 0.82 7.3 T 7 -133.7544002 -0.563548E-08 0.822E-04 0.82 14.0 T 8 -133.7544002 -0.291018E-08 0.660E-04 0.82 17.5 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.027 sec * total energy : -132.0647178 Eh change -0.1304199E-04 Eh gradient norm : 0.0004539 Eh/α predicted -0.5062048E-05 ( -61.19%) displ. norm : 0.2309666 α lambda -0.1156265E-04 maximum displ.: 0.1445656 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -133.7542085 -0.133754E+03 0.394E-02 0.82 0.0 T 2 -133.7542075 0.954519E-06 0.291E-02 0.82 1.0 T 3 -133.7542058 0.175370E-05 0.283E-02 0.81 1.0 T 4 -133.7542077 -0.191188E-05 0.204E-02 0.82 1.0 T 5 -133.7542100 -0.227456E-05 0.366E-03 0.82 3.2 T 6 -133.7542100 -0.568548E-07 0.200E-03 0.82 5.8 T 7 -133.7542100 -0.807134E-08 0.110E-03 0.82 10.5 T 8 -133.7542100 -0.641225E-08 0.909E-04 0.82 12.7 T 9 -133.7542100 -0.431365E-08 0.619E-04 0.82 18.7 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.028 sec * total energy : -132.0647321 Eh change -0.1427630E-04 Eh gradient norm : 0.0005637 Eh/α predicted -0.5921205E-05 ( -58.52%) displ. norm : 0.2355971 α lambda -0.9796873E-05 maximum displ.: 0.1489540 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -133.7540436 -0.133754E+03 0.399E-02 0.81 0.0 T 2 -133.7540425 0.113412E-05 0.306E-02 0.82 1.0 T 3 -133.7540418 0.665644E-06 0.275E-02 0.81 1.0 T 4 -133.7540431 -0.126020E-05 0.203E-02 0.82 1.0 T 5 -133.7540452 -0.212210E-05 0.410E-03 0.82 2.8 T 6 -133.7540453 -0.793109E-07 0.199E-03 0.82 5.8 T 7 -133.7540453 -0.754920E-08 0.121E-03 0.82 9.5 T 8 -133.7540453 -0.750586E-08 0.916E-04 0.82 12.6 T 9 -133.7540453 -0.409068E-08 0.605E-04 0.82 19.1 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.028 sec * total energy : -132.0647439 Eh change -0.1178798E-04 Eh gradient norm : 0.0005773 Eh/α predicted -0.5023869E-05 ( -57.38%) displ. norm : 0.2160604 α lambda -0.8441246E-05 maximum displ.: 0.1382581 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -133.7539925 -0.133754E+03 0.356E-02 0.81 0.0 T 2 -133.7539918 0.687047E-06 0.277E-02 0.82 1.0 T 3 -133.7539920 -0.163801E-06 0.229E-02 0.81 1.0 T 4 -133.7539924 -0.398148E-06 0.164E-02 0.82 1.0 T 5 -133.7539937 -0.133502E-05 0.369E-03 0.81 3.1 T 6 -133.7539938 -0.686668E-07 0.176E-03 0.82 6.5 T 7 -133.7539938 -0.681274E-08 0.113E-03 0.82 10.3 T 8 -133.7539938 -0.664468E-08 0.829E-04 0.82 13.9 T 9 -133.7539938 -0.326776E-08 0.544E-04 0.82 21.2 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.028 sec * total energy : -132.0647545 Eh change -0.1060492E-04 Eh gradient norm : 0.0004379 Eh/α predicted -0.4309864E-05 ( -59.36%) displ. norm : 0.2139648 α lambda -0.8732341E-05 maximum displ.: 0.1383219 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -133.7540386 -0.133754E+03 0.341E-02 0.81 0.0 T 2 -133.7540381 0.494659E-06 0.267E-02 0.82 1.0 T 3 -133.7540383 -0.286185E-06 0.216E-02 0.81 1.0 T 4 -133.7540387 -0.330405E-06 0.146E-02 0.82 1.0 T 5 -133.7540397 -0.103271E-05 0.349E-03 0.81 3.3 T 6 -133.7540398 -0.593490E-07 0.185E-03 0.82 6.2 T 7 -133.7540398 -0.873567E-08 0.118E-03 0.81 9.8 T 8 -133.7540398 -0.678716E-08 0.825E-04 0.82 14.0 T 9 -133.7540398 -0.285445E-08 0.539E-04 0.81 21.4 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.028 sec * total energy : -132.0647660 Eh change -0.1155144E-04 Eh gradient norm : 0.0003795 Eh/α predicted -0.4458750E-05 ( -61.40%) displ. norm : 0.2560722 α lambda -0.1115553E-04 maximum displ.: 0.1661560 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -133.7540265 -0.133754E+03 0.391E-02 0.81 0.0 T 2 -133.7540255 0.978061E-06 0.308E-02 0.82 1.0 T 3 -133.7540257 -0.233239E-06 0.253E-02 0.81 1.0 T 4 -133.7540263 -0.558190E-06 0.191E-02 0.82 1.0 T 5 -133.7540282 -0.191795E-05 0.422E-03 0.81 2.7 T 6 -133.7540283 -0.860783E-07 0.214E-03 0.81 5.4 T 7 -133.7540283 -0.101870E-07 0.147E-03 0.81 7.9 T 8 -133.7540283 -0.978872E-08 0.986E-04 0.81 11.7 T 9 -133.7540283 -0.410682E-08 0.642E-04 0.81 18.0 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.027 sec * total energy : -132.0647808 Eh change -0.1478270E-04 Eh gradient norm : 0.0004759 Eh/α predicted -0.5741935E-05 ( -61.16%) displ. norm : 0.3281033 α lambda -0.1427895E-04 maximum displ.: 0.2129986 α in ANC's #1, #3, #4, ... * RMSD in coord.: 0.3734545 α energy gain -0.2564023E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9106142669617286E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010040 0.010074 0.010105 0.010246 0.010346 0.010428 0.010554 0.010624 0.010786 0.010985 0.011315 Highest eigenvalues 2.097915 2.169525 2.178517 2.302979 2.321925 2.323624 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -133.7538554 -0.133754E+03 0.477E-02 0.81 0.0 T 2 -133.7538539 0.146445E-05 0.364E-02 0.82 1.0 T 3 -133.7538529 0.103870E-05 0.323E-02 0.81 1.0 T 4 -133.7538545 -0.167757E-05 0.247E-02 0.82 1.0 T 5 -133.7538580 -0.350565E-05 0.494E-03 0.82 2.3 T 6 -133.7538581 -0.100561E-06 0.275E-03 0.82 4.2 T 7 -133.7538582 -0.158449E-07 0.189E-03 0.82 6.1 T 8 -133.7538582 -0.158878E-07 0.131E-03 0.82 8.8 T 9 -133.7538582 -0.730023E-08 0.808E-04 0.82 14.3 T 10 -133.7538582 -0.184068E-08 0.485E-04 0.82 23.8 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.027 sec * total energy : -132.0647995 Eh change -0.1869965E-04 Eh gradient norm : 0.0006597 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0227084 α lambda -0.3658374E-05 maximum displ.: 0.0120460 α in ANC's #12, #1, #7, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -133.7542773 -0.133754E+03 0.627E-03 0.82 0.0 T 2 -133.7542772 0.534033E-07 0.644E-03 0.82 1.8 T 3 -133.7542773 -0.904087E-07 0.361E-03 0.82 3.2 T 4 -133.7542773 0.208229E-07 0.336E-03 0.82 3.4 T 5 -133.7542774 -0.552818E-07 0.686E-04 0.82 16.8 T 6 -133.7542774 -0.345096E-08 0.349E-04 0.82 33.1 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.027 sec * total energy : -132.0648039 Eh change -0.4421422E-05 Eh gradient norm : 0.0003728 Eh/α predicted -0.1866288E-05 ( -57.79%) displ. norm : 0.0712651 α lambda -0.8062264E-05 maximum displ.: 0.0370905 α in ANC's #12, #1, #7, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 68 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0197641 Eh -12.4021 kcal/mol total RMSD : 1.0840753 a0 0.5737 Å total power (kW/mol): -0.7630961 (step) -5.8294 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 8.902 sec optimizer setup ... 0 min, 0.001 sec ( 0.013%) model hessian ... 0 min, 0.317 sec ( 3.565%) ANC generation ... 0 min, 0.021 sec ( 0.240%) coordinate transformation ... 0 min, 0.003 sec ( 0.039%) single point calculation ... 0 min, 8.429 sec ( 94.687%) optimization log ... 0 min, 0.027 sec ( 0.302%) hessian update ... 0 min, 0.003 sec ( 0.039%) rational function ... 0 min, 0.023 sec ( 0.258%) ================ final structure: ================ 75 xtb: 6.5.1 (b24c23e) N -2.03409826550891 1.12362594297959 5.90477609109499 Mo -3.09873724075773 2.51602603056334 4.93074398085144 N -4.65488091448086 2.31104672193688 6.25672017395755 C -4.60586566826708 2.94525042309833 7.56234353116633 C -3.16149009930791 2.89345789436380 8.04693366139780 N -2.27000485786129 3.38023663794671 6.98144822606000 C -0.91676089437896 2.81598567484670 7.12831874955788 C -0.94033919273892 1.29939190176754 6.81998528965985 C -2.26733918381547 4.85434728794414 6.92611826433260 C -2.60696213074698 5.33101515702780 5.50479924633421 N -3.64218509217194 4.46761806426945 4.95743568092869 H 0.01353484485986 0.99100988153944 6.37065856817202 H -1.09348182933712 0.70163277172933 7.72794668262785 H -0.27283647549771 3.31677013866651 6.39868595988346 H -0.52937874453901 2.99484976430308 8.13868357329856 H -2.95758280624264 6.36915654440346 5.52181029822530 H -1.72670543473399 5.24937984704079 4.85352577874434 H -3.02889276367103 5.24178170902576 7.60732502872906 H -1.29752142065299 5.25558502026623 7.23360469560426 H -5.27031310508504 2.42577326643612 8.26270037015619 H -4.97316944171485 3.97850494809963 7.47428028038776 H -2.91927701661962 1.85259037817528 8.27522768016185 H -3.03543749559197 3.48526980649323 8.96117454789367 C -2.39690868630458 0.08025252245216 5.20249190625231 N -3.42417100002571 0.45202848984692 4.43746984792688 C -4.16720283792669 -0.23822363827889 3.54058942211083 O -4.74712541749226 0.37666368341871 2.64792659273343 C -4.29010886096918 -1.71377856817437 3.70010877736265 C -4.46024369369360 -2.51424026545574 2.57216681970275 C -4.60976912736047 -3.88288420173245 2.70476871245260 C -4.60564412939335 -4.47052174306256 3.95986013772055 C -4.45994125934918 -3.66270683589929 5.07534155196432 Br -4.46674972478602 -4.44942057669667 6.81499636857261 C -4.30189685973465 -2.29377737564865 4.96614074050574 C -4.85564038968150 4.93827088548477 4.81967570650380 N -5.26243797070302 6.11497069992268 5.22021372699752 C -6.53649638748151 6.48373561919741 4.90543199408301 O -7.21088542889313 5.98873550231381 4.00392063550747 C -7.05785819105731 7.59198150042801 5.75466748115018 C -8.36585209347408 8.03496182614486 5.57682268991018 C -8.87542930643709 9.04848945830229 6.36819505618832 C -8.08732912791009 9.63461836530369 7.34570038459577 C -6.78763088625795 9.18610089093896 7.51121945114957 Br -5.69125000661022 9.98291714090781 8.85235968423172 C -6.25990993784768 8.17513183115572 6.73371247251563 C -5.84643993423858 2.08606297822791 5.77277097156911 N -6.96194519608507 2.45937016232734 6.34968436436274 C -8.13314759469410 2.07490537957309 5.78202236974532 O -8.26818610910109 1.11663914174813 5.01958693132784 C -9.29709023392641 2.91094423879458 6.19533346412074 C -9.19787402006524 3.86716472004677 7.20090401639407 C -10.29571999294320 4.63849956836114 7.53718639109964 C -11.50199276010489 4.46878735090389 6.87737671056375 C -11.58822395668012 3.51178226836338 5.88002756656261 Br -13.24604929902886 3.26936792730339 4.96758073547900 C -10.50633021075914 2.73062941707595 5.53105604388634 H -1.88157341523724 -0.88474908934810 5.15810013855989 H -4.47403580757350 -2.04335785592575 1.60116719641590 H -4.73544252938035 -4.50016509475291 1.82893268065307 H -4.72330792691176 -5.53723046374228 4.07105339057405 H -4.22520475151318 -1.68113722722431 5.85250874671373 H -5.57871778852931 4.24476054629313 4.35634585383529 H -8.96697336266164 7.56550859653499 4.81177555315105 H -9.89007251501157 9.38811128419965 6.22666165625555 H -8.47603064259955 10.42748796647889 7.96654595159250 H -5.24640121303726 7.83289264892378 6.86429684877727 H -5.87808259832288 1.60054332600797 4.78471162959685 H -8.25256357978787 3.99110867585341 7.70434482877055 H -10.21760545546700 5.38171348065880 8.31610786026480 H -12.36318685941644 5.06733215439556 7.13146439220955 H -10.56855735899735 1.98266434616655 4.75333316402424 N -2.16992529464217 2.70585477818979 3.45472920474022 N -1.62125206653036 2.86531410207823 2.27383379016115 H -2.26472580869458 2.84752332436662 1.48339250924058 H -0.75301616579926 2.35429132432599 2.10970451998811 Bond Distances (Angstroems) --------------------------- N1-Mo2=2.0052 N1-C8=1.4369 N1-C24=1.3090 Mo2-N1=2.0052 Mo2-N3=2.0547 Mo2-N6=2.3747 Mo2-N11=2.0260 Mo2-C24=2.5494 Mo2-N25=2.1469 Mo2-N72=1.7542 N3-Mo2=2.0547 N3-C4=1.4523 N3-C46=1.3056 C4-N3=1.4523 C4-C5=1.5244 C4-H20=1.0963 C4-H21=1.1001 C5-C4=1.5244 C5-N6=1.4721 C5-H22=1.0928 C5-H23=1.0963 N6-Mo2=2.3747 N6-C5=1.4721 N6-C7=1.4735 N6-C9=1.4752 C7-N6=1.4735 C7-C8=1.5478 C7-H14=1.0944 C7-H15=1.0968 C8-N1=1.4369 C8-C7=1.5478 C8-H12=1.0986 C8-H13=1.0978 C9-N6=1.4752 C9-C10=1.5371 C9-H18=1.0928 C9-H19=1.0937 C10-C9=1.5371 C10-N11=1.4549 C10-H16=1.0959 C10-H17=1.0980 N11-Mo2=2.0260 N11-C10=1.4549 N11-C35=1.3088 H12-C8=1.0986 H13-C8=1.0978 H14-C7=1.0944 H15-C7=1.0968 H16-C10=1.0959 H17-C10=1.0980 H18-C9=1.0928 H19-C9=1.0937 H20-C4=1.0963 H21-C4=1.1001 H22-C5=1.0928 H23-C5=1.0963 C24-N1=1.3090 C24-Mo2=2.5494 C24-N25=1.3337 C24-H57=1.0949 N25-Mo2=2.1469 N25-C24=1.3337 N25-C26=1.3539 C26-N25=1.3539 C26-O27=1.2293 C26-C28=1.4892 O27-C26=1.2293 C28-C26=1.4892 C28-C29=1.3935 C28-C34=1.3926 C29-C28=1.3935 C29-C30=1.3832 C29-H58=1.0792 C30-C29=1.3832 C30-C31=1.3859 C30-H59=1.0789 C31-C30=1.3859 C31-C32=1.3850 C31-H60=1.0789 C32-C31=1.3850 C32-Br33=1.9093 C32-C34=1.3823 Br33-C32=1.9093 C34-C28=1.3926 C34-C32=1.3823 C34-H61=1.0802 C35-N11=1.3088 C35-N36=1.3079 C35-H62=1.1038 N36-C35=1.3079 N36-C37=1.3632 C37-N36=1.3632 C37-O38=1.2299 C37-C39=1.4904 O38-C37=1.2299 C39-C37=1.4904 C39-C40=1.3924 C39-C45=1.3912 C40-C39=1.3924 C40-C41=1.3832 C40-H63=1.0803 C41-C40=1.3832 C41-C42=1.3857 C41-H64=1.0793 C42-C41=1.3857 C42-C43=1.3848 C42-H65=1.0794 C43-C42=1.3848 C43-Br44=1.9067 C43-C45=1.3802 Br44-C43=1.9067 C45-C39=1.3912 C45-C43=1.3802 C45-H66=1.0777 C46-N3=1.3056 C46-N47=1.3102 C46-H67=1.1014 N47-C46=1.3102 N47-C48=1.3571 C48-N47=1.3571 C48-O49=1.2320 C48-C50=1.4915 O49-C48=1.2320 C50-C48=1.4915 C50-C51=1.3912 C50-C56=1.3914 C51-C50=1.3912 C51-C52=1.3832 C51-H68=1.0782 C52-C51=1.3832 C52-C53=1.3854 C52-H69=1.0794 C53-C52=1.3854 C53-C54=1.3849 C53-H70=1.0791 C54-C53=1.3849 C54-Br55=1.9078 C54-C56=1.3793 Br55-C54=1.9078 C56-C50=1.3914 C56-C54=1.3793 C56-H71=1.0808 H57-C24=1.0949 H58-C29=1.0792 H59-C30=1.0789 H60-C31=1.0789 H61-C34=1.0802 H62-C35=1.1038 H63-C40=1.0803 H64-C41=1.0793 H65-C42=1.0794 H66-C45=1.0777 H67-C46=1.1014 H68-C51=1.0782 H69-C52=1.0794 H70-C53=1.0791 H71-C56=1.0808 N72-Mo2=1.7542 N72-N73=1.3119 N73-N72=1.3119 N73-H74=1.0194 N73-H75=1.0207 H74-N73=1.0194 H75-N73=1.0207 C H Rav=1.0891 sigma=0.0091 Rmin=1.0777 Rmax=1.1038 27 C C Rav=1.4182 sigma=0.0564 Rmin=1.3793 Rmax=1.5478 24 N H Rav=1.0201 sigma=0.0007 Rmin=1.0194 Rmax=1.0207 2 N C Rav=1.3809 sigma=0.0682 Rmin=1.3056 Rmax=1.4752 15 N N Rav=1.3119 sigma=0.0000 Rmin=1.3119 Rmax=1.3119 1 O C Rav=1.2304 sigma=0.0012 Rmin=1.2293 Rmax=1.2320 3 Br C Rav=1.9079 sigma=0.0010 Rmin=1.9067 Rmax=1.9093 3 Mo C Rav=2.5494 sigma=0.0000 Rmin=2.5494 Rmax=2.5494 1 Mo N Rav=2.0603 sigma=0.1845 Rmin=1.7542 Rmax=2.3747 6 selected bond angles (degree) -------------------- C8-N1-Mo2=128.94 C24-N1-Mo2= 98.38 C24-N1-C8=130.56 N3-Mo2-N1= 91.11 N6-Mo2-N1= 69.39 N6-Mo2-N3= 75.13 N11-Mo2-N1=143.60 N11-Mo2-N3= 83.36 N11-Mo2-N6= 74.44 C24-Mo2-N1= 30.53 C24-Mo2-N3= 92.54 C24-Mo2-N6= 99.18 C24-Mo2-N11=173.11 N25-Mo2-N1= 61.61 N25-Mo2-N3= 86.42 N25-Mo2-N6=126.95 N25-Mo2-N11=152.68 N25-Mo2-C24= 31.54 N72-Mo2-N1=101.70 N72-Mo2-N3=162.70 N72-Mo2-N6=120.16 N72-Mo2-N11= 92.80 N72-Mo2-C24= 92.71 N72-Mo2-N25= 89.48 C4-N3-Mo2=120.73 C46-N3-Mo2=117.98 C46-N3-C4=116.06 C5-C4-N3=107.63 H20-C4-N3=110.30 H20-C4-C5=110.80 H21-C4-N3=109.08 H21-C4-C5=111.94 H21-C4-H20=107.09 N6-C5-C4=109.42 H22-C5-C4=107.99 H22-C5-N6=109.39 H23-C5-C4=110.84 H23-C5-N6=110.82 H23-C5-H22=108.33 C5-N6-Mo2=107.06 C7-N6-Mo2=105.50 C7-N6-C5=110.94 C9-N6-Mo2=109.38 C9-N6-C5=111.02 C9-N6-C7=112.63 C8-C7-N6=109.96 H14-C7-N6=107.38 H14-C7-C8=108.94 H15-C7-N6=110.72 H15-C7-C8=110.41 H15-C7-H14=109.37 C7-C8-N1=104.97 H12-C8-N1=111.47 H12-C8-C7=110.08 H13-C8-N1=110.73 H13-C8-C7=111.77 H13-C8-H12=107.85 C10-C9-N6=110.13 H18-C9-N6=109.25 H18-C9-C10=108.21 H19-C9-N6=110.96 H19-C9-C10=110.01 H19-C9-H18=108.22 N11-C10-C9=108.73 H16-C10-C9=110.49 H16-C10-N11=109.90 H17-C10-C9=110.38 H17-C10-N11=107.65 H17-C10-H16=109.64 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=257.71 N3-Mo2-N1-C24= 93.13 N6-Mo2-N1-C8=331.36 N6-Mo2-N1-C24=166.77 N11-Mo2-N1-C8=338.01 N11-Mo2-N1-C24=173.43 C24-Mo2-N1-C8=164.58 N25-Mo2-N1-C8=172.38 N25-Mo2-N1-C24= 7.80 N72-Mo2-N1-C8= 89.41 N72-Mo2-N1-C24=284.83 C4-N3-Mo2-N1= 79.18 C4-N3-Mo2-N6= 10.87 C4-N3-Mo2-N11=295.26 C4-N3-Mo2-C24=109.70 C4-N3-Mo2-N25=140.65 C4-N3-Mo2-N72=217.27 C46-N3-Mo2-N1=232.63 C46-N3-Mo2-N6=164.32 C46-N3-Mo2-N11= 88.71 C46-N3-Mo2-C24=263.15 C46-N3-Mo2-N25=294.10 C46-N3-Mo2-N72= 10.72 C5-C4-N3-Mo2=324.14 C5-C4-N3-C46=170.20 H20-C4-N3-Mo2=203.15 H20-C4-N3-C46= 49.21 H21-C4-N3-Mo2= 85.80 H21-C4-N3-C46=291.86 N6-C5-C4-N3= 49.26 N6-C5-C4-H20=169.93 N6-C5-C4-H21=289.40 H22-C5-C4-N3=290.28 H22-C5-C4-H20= 50.95 H22-C5-C4-H21=170.42 H23-C5-C4-N3=171.77 H23-C5-C4-H20=292.44 H23-C5-C4-H21= 51.91 C5-N6-Mo2-N1=280.07 C5-N6-Mo2-N3= 17.03 C5-N6-Mo2-N11=104.16 C5-N6-Mo2-C24=286.83 C5-N6-Mo2-N25=303.33 C5-N6-Mo2-N72=188.24 C7-N6-Mo2-N1= 38.30 C7-N6-Mo2-N3=135.27 C7-N6-Mo2-N11=222.39 C7-N6-Mo2-C24= 45.06 C7-N6-Mo2-N25= 61.56 C7-N6-Mo2-N72=306.47 C9-N6-Mo2-N1=159.69 C9-N6-Mo2-N3=256.65 C9-N6-Mo2-N11=343.78 C9-N6-Mo2-C24=166.45 C9-N6-Mo2-N25=182.95 C9-N6-Mo2-N72= 67.86 Mo2-N6-C5-C4=319.97 Mo2-N6-C5-H22= 78.08 Mo2-N6-C5-H23=197.45 C7-N6-C5-C4=205.34 C7-N6-C5-H22=323.45 C7-N6-C5-H23= 82.82 C9-N6-C5-C4= 79.30 C9-N6-C5-H22=197.41 C9-N6-C5-H23=316.78 C8-C7-N6-Mo2=313.65 C8-C7-N6-C5= 69.25 C8-C7-N6-C9=194.39 H14-C7-N6-Mo2= 72.03 H14-C7-N6-C5=187.63 H14-C7-N6-C9=312.77 H15-C7-N6-Mo2=191.37 H15-C7-N6-C5=306.97 H15-C7-N6-C9= 72.11 C7-C8-N1-Mo2= 10.86 C7-C8-N1-C24=170.61 H12-C8-N1-Mo2=251.71 H12-C8-N1-C24= 51.46 H13-C8-N1-Mo2=131.64 H13-C8-N1-C24=291.39 N1-C8-C7-N6= 27.71 N1-C8-C7-H14=270.29 N1-C8-C7-H15=150.17 H12-C8-C7-N6=147.79 H12-C8-C7-H14= 30.37 H12-C8-C7-H15=270.25 H13-C8-C7-N6=267.62 H13-C8-C7-H14=150.20 H13-C8-C7-H15= 30.08 C10-C9-N6-Mo2=351.98 C10-C9-N6-C5=234.05 C10-C9-N6-C7=108.95 H18-C9-N6-Mo2=110.70 H18-C9-N6-C5=352.77 H18-C9-N6-C7=227.67 H19-C9-N6-Mo2=229.93 H19-C9-N6-C5=112.00 H19-C9-N6-C7=346.90 N11-C10-C9-N6= 39.03 N11-C10-C9-H18=279.68 N11-C10-C9-H19=161.64 H16-C10-C9-N6=159.72 H16-C10-C9-H18= 40.37 H16-C10-C9-H19=282.33 H17-C10-C9-N6=281.17 H17-C10-C9-H18=161.81 H17-C10-C9-H19= 43.78 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 237 : : # atomic orbitals 233 : : # shells 125 : : # electrons 239 : : 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 -133.7542774 -0.133754E+03 0.232E-04 0.82 0.0 T 2 -133.7542774 0.515541E-09 0.366E-04 0.82 31.6 T 3 -133.7542774 -0.913332E-09 0.154E-04 0.82 75.1 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8529928 -23.2111 ... ... ... ... 114 2.0000 -0.4055187 -11.0347 115 2.0000 -0.4029550 -10.9650 116 2.0000 -0.3967336 -10.7957 117 2.0000 -0.3955191 -10.7626 118 2.0000 -0.3875606 -10.5461 119 2.0000 -0.3742676 -10.1843 120 1.0000 -0.3310778 -9.0091 (HOMO) 121 0.0000 -0.3011154 -8.1938 (LUMO) 122 -0.2935987 -7.9892 123 -0.2866858 -7.8011 124 -0.2769613 -7.5365 125 -0.2651974 -7.2164 ... ... ... 233 1.2993748 35.3578 ------------------------------------------------------------- HL-Gap 0.0299624 Eh 0.8153 eV Fermi-level -0.3343847 Eh -9.0991 eV SCC (total) 0 d, 0 h, 0 min, 0.069 sec SCC setup ... 0 min, 0.002 sec ( 2.532%) Dispersion ... 0 min, 0.001 sec ( 1.591%) classical contributions ... 0 min, 0.000 sec ( 0.188%) integral evaluation ... 0 min, 0.008 sec ( 11.575%) iterations ... 0 min, 0.029 sec ( 42.192%) molecular gradient ... 0 min, 0.028 sec ( 40.154%) printout ... 0 min, 0.001 sec ( 1.700%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -132.064803924339 Eh :: :: total w/o Gsasa/hb -132.015009412212 Eh :: :: gradient norm 0.000374018554 Eh/a0 :: :: HOMO-LUMO gap 0.815317908456 eV :: ::.................................................:: :: SCC energy -133.754277369059 Eh :: :: -> isotropic ES 0.271861026256 Eh :: :: -> anisotropic ES -0.019902528082 Eh :: :: -> anisotropic XC 0.057949726116 Eh :: :: -> dispersion -0.111030100653 Eh :: :: -> Gsolv -0.104802827793 Eh :: :: -> Gelec -0.055008315665 Eh :: :: -> Gsasa -0.054318391999 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.686321620212 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000052 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00037 estimated CPU time 30.83 min estimated wall time 2.57 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : -4.95 3.68 7.37 8.74 15.16 17.45 eigval : 20.86 29.28 30.95 38.35 42.15 47.63 eigval : 55.06 59.63 66.68 75.42 88.63 97.91 eigval : 103.75 114.20 118.82 123.27 146.89 153.17 eigval : 157.13 160.62 165.97 166.87 169.00 172.35 eigval : 181.39 186.93 191.12 202.33 214.64 228.01 eigval : 253.14 256.53 262.87 269.54 271.22 274.48 eigval : 281.16 284.24 287.04 295.30 296.66 306.84 eigval : 329.47 334.06 353.27 361.77 369.94 375.06 eigval : 386.24 387.08 401.97 404.31 433.52 448.23 eigval : 452.72 455.12 460.59 461.38 474.55 480.71 eigval : 487.90 493.95 537.70 576.16 589.06 603.23 eigval : 616.37 617.33 618.36 619.77 631.48 632.59 eigval : 633.44 635.93 647.67 658.04 670.89 701.21 eigval : 707.25 708.54 721.82 726.27 766.31 789.38 eigval : 795.40 795.68 799.38 813.87 841.34 857.49 eigval : 872.27 873.49 880.62 885.59 886.61 900.42 eigval : 900.77 906.09 910.15 914.80 922.89 924.41 eigval : 926.07 929.64 956.43 971.72 979.02 984.82 eigval : 985.43 1025.76 1036.69 1045.59 1060.65 1062.95 eigval : 1086.17 1087.63 1088.73 1094.29 1099.12 1112.53 eigval : 1116.28 1116.77 1119.86 1129.08 1132.65 1133.75 eigval : 1147.10 1150.95 1157.76 1166.80 1170.54 1174.34 eigval : 1176.06 1187.89 1195.71 1213.50 1219.99 1221.79 eigval : 1235.47 1239.07 1242.32 1248.87 1253.24 1255.48 eigval : 1287.15 1289.98 1296.48 1299.30 1307.11 1315.96 eigval : 1322.61 1323.22 1328.56 1328.96 1335.56 1389.87 eigval : 1398.99 1403.75 1411.13 1411.41 1411.72 1428.22 eigval : 1430.59 1436.68 1438.11 1439.31 1440.95 1450.13 eigval : 1455.81 1457.55 1466.44 1475.33 1511.10 1556.00 eigval : 1563.29 1564.12 1566.23 1572.29 1579.71 1582.23 eigval : 1584.33 1607.94 1637.78 1641.86 2788.85 2820.20 eigval : 2873.30 2880.19 2890.40 2897.60 2910.92 2925.05 eigval : 2926.55 2934.16 2941.96 2956.19 2961.34 2977.71 eigval : 2981.04 3083.99 3085.29 3085.86 3088.01 3092.74 eigval : 3095.25 3101.61 3101.93 3102.19 3108.72 3112.97 eigval : 3118.45 3239.85 3274.26 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8529930 -23.2111 ... ... ... ... 108 2.0000 -0.4198785 -11.4255 109 2.0000 -0.4186722 -11.3927 110 2.0000 -0.4175130 -11.3611 111 2.0000 -0.4086672 -11.1204 112 2.0000 -0.4085318 -11.1167 113 2.0000 -0.4069373 -11.0733 114 2.0000 -0.4055191 -11.0347 115 2.0000 -0.4029555 -10.9650 116 2.0000 -0.3967341 -10.7957 117 2.0000 -0.3955194 -10.7626 118 2.0000 -0.3875611 -10.5461 119 2.0000 -0.3742679 -10.1843 120 1.0000 -0.3310784 -9.0091 (HOMO) 121 0.0000 -0.3011157 -8.1938 (LUMO) 122 -0.2935990 -7.9892 123 -0.2866862 -7.8011 124 -0.2769616 -7.5365 125 -0.2651976 -7.2164 126 -0.2558813 -6.9629 127 -0.2531770 -6.8893 128 -0.2527862 -6.8787 129 -0.2518642 -6.8536 130 -0.2456433 -6.6843 131 -0.2278266 -6.1995 ... ... ... 233 1.2993746 35.3578 ------------------------------------------------------------- HL-Gap 0.0299627 Eh 0.8153 eV Fermi-level -0.3343852 Eh -9.0991 eV # Z covCN q C6AA α(0) 1 7 N 2.770 -0.165 24.560 7.360 2 42 Mo 6.087 0.509 363.443 39.210 3 7 N 2.678 -0.239 26.254 7.610 4 6 C 3.814 0.016 20.298 6.413 5 6 C 3.782 -0.023 21.009 6.529 6 7 N 3.429 -0.093 23.041 7.129 7 6 C 3.787 -0.032 21.161 6.552 8 6 C 3.764 -0.007 20.746 6.492 9 6 C 3.767 -0.028 21.109 6.548 10 6 C 3.888 -0.015 20.793 6.483 11 7 N 2.677 -0.191 25.143 7.447 12 1 H 0.923 0.104 1.751 2.069 13 1 H 0.924 0.098 1.799 2.098 14 1 H 0.924 0.112 1.679 2.026 15 1 H 0.924 0.106 1.727 2.055 16 1 H 0.924 0.094 1.843 2.123 17 1 H 0.923 0.095 1.835 2.119 18 1 H 0.924 0.090 1.876 2.142 19 1 H 0.924 0.105 1.744 2.065 20 1 H 0.924 0.063 2.166 2.301 21 1 H 0.923 0.051 2.303 2.373 22 1 H 0.924 0.088 1.902 2.157 23 1 H 0.924 0.089 1.888 2.149 24 6 C 3.368 0.111 22.659 7.450 25 7 N 2.747 -0.197 25.272 7.466 26 6 C 2.766 0.283 22.211 7.718 27 8 O 0.860 -0.453 22.774 6.398 28 6 C 2.975 -0.017 28.426 8.746 29 6 C 2.922 -0.020 28.503 8.755 30 6 C 2.921 -0.021 28.531 8.759 31 6 C 2.987 -0.028 28.682 8.785 32 6 C 2.916 0.087 26.058 8.371 33 35 Br 1.067 -0.168 189.696 22.207 34 6 C 2.997 -0.035 28.868 8.814 35 6 C 2.908 0.184 24.059 8.043 36 7 N 1.836 -0.353 30.033 8.121 37 6 C 2.815 0.292 22.049 7.694 38 8 O 0.857 -0.510 24.017 6.571 39 6 C 2.981 -0.017 28.422 8.745 40 6 C 2.922 -0.022 28.555 8.763 41 6 C 2.922 -0.025 28.636 8.775 42 6 C 2.991 -0.030 28.730 8.792 43 6 C 2.918 0.084 26.133 8.383 44 35 Br 1.073 -0.169 189.740 22.210 45 6 C 2.999 -0.034 28.826 8.807 46 6 C 2.986 0.187 24.006 8.037 47 7 N 1.838 -0.380 30.766 8.220 48 6 C 2.814 0.295 22.008 7.686 49 8 O 0.857 -0.518 24.182 6.593 50 6 C 2.981 -0.017 28.427 8.746 51 6 C 2.920 -0.027 28.685 8.783 52 6 C 2.922 -0.027 28.668 8.780 53 6 C 2.992 -0.031 28.764 8.798 54 6 C 2.917 0.081 26.204 8.394 55 35 Br 1.069 -0.175 189.903 22.219 56 6 C 2.998 -0.028 28.679 8.785 57 1 H 0.924 0.078 2.000 2.212 58 1 H 0.926 0.062 2.174 2.306 59 1 H 0.926 0.070 2.086 2.258 60 1 H 0.926 0.074 2.044 2.236 61 1 H 0.926 0.055 2.262 2.352 62 1 H 0.923 0.038 2.475 2.460 63 1 H 0.926 0.048 2.350 2.397 64 1 H 0.926 0.059 2.212 2.326 65 1 H 0.926 0.067 2.115 2.274 66 1 H 0.926 0.073 2.053 2.241 67 1 H 0.923 0.038 2.474 2.460 68 1 H 0.926 0.057 2.239 2.340 69 1 H 0.926 0.061 2.182 2.310 70 1 H 0.926 0.070 2.089 2.260 71 1 H 0.926 0.051 2.302 2.373 72 7 N 1.837 -0.268 27.806 7.814 73 7 N 2.725 -0.116 23.530 7.204 74 1 H 0.860 0.175 1.242 1.745 75 1 H 0.860 0.179 1.220 1.730 Mol. C6AA /au·bohr⁶ : 97831.890641 Mol. C8AA /au·bohr⁸ : 3123292.426728 Mol. α(0) /au : 500.165678 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 3.478 -- 24 C 1.422 8 C 0.985 2 Mo 0.794 25 N 0.121 2 42 Mo 6.386 -- 72 N 1.902 1 N 0.794 11 N 0.737 25 N 0.609 3 N 0.583 6 N 0.433 73 N 0.254 24 C 0.109 3 7 N 3.360 -- 46 C 1.462 4 C 0.989 2 Mo 0.583 47 N 0.121 4 6 C 3.982 -- 5 C 0.998 3 N 0.989 20 H 0.960 21 H 0.945 5 6 C 3.963 -- 4 C 0.998 6 N 0.969 23 H 0.959 22 H 0.950 6 7 N 3.476 -- 7 C 0.971 5 C 0.969 9 C 0.967 2 Mo 0.433 7 6 C 3.956 -- 8 C 0.981 6 N 0.971 15 H 0.959 14 H 0.946 8 6 C 3.959 -- 1 N 0.985 7 C 0.981 13 H 0.945 12 H 0.943 9 6 C 3.957 -- 10 C 0.980 6 N 0.967 19 H 0.959 18 H 0.959 10 6 C 3.969 -- 9 C 0.980 11 N 0.978 16 H 0.954 17 H 0.932 11 7 N 3.460 -- 35 C 1.437 10 C 0.978 2 Mo 0.737 36 N 0.125 12 1 H 0.986 -- 8 C 0.943 13 1 H 0.988 -- 8 C 0.945 14 1 H 0.987 -- 7 C 0.946 15 1 H 0.987 -- 7 C 0.959 16 1 H 0.989 -- 10 C 0.954 17 1 H 0.989 -- 10 C 0.932 18 1 H 0.991 -- 9 C 0.959 19 1 H 0.988 -- 9 C 0.959 20 1 H 0.995 -- 4 C 0.960 21 1 H 0.996 -- 4 C 0.945 22 1 H 0.992 -- 5 C 0.950 23 1 H 0.989 -- 5 C 0.959 24 6 C 3.855 -- 1 N 1.422 25 N 1.289 57 H 0.913 2 Mo 0.109 25 7 N 3.467 -- 24 C 1.289 26 C 1.182 2 Mo 0.609 27 O 0.129 1 N 0.121 26 6 C 3.909 -- 27 O 1.616 25 N 1.182 28 C 0.986 27 8 O 1.961 -- 26 C 1.616 25 N 0.129 28 6 C 3.984 -- 29 C 1.386 34 C 1.386 26 C 0.986 31 C 0.101 29 6 C 3.976 -- 30 C 1.448 28 C 1.386 58 H 0.966 30 6 C 3.987 -- 29 C 1.448 31 C 1.431 59 H 0.965 34 C 0.106 31 6 C 3.978 -- 30 C 1.431 32 C 1.406 60 H 0.966 28 C 0.101 32 6 C 3.939 -- 34 C 1.423 31 C 1.406 33 Br 0.977 33 35 Br 1.106 -- 32 C 0.977 34 6 C 3.984 -- 32 C 1.423 28 C 1.386 61 H 0.961 30 C 0.106 35 6 C 3.964 -- 36 N 1.451 11 N 1.437 62 H 0.885 36 7 N 3.034 -- 35 C 1.451 37 C 1.198 38 O 0.126 11 N 0.125 37 6 C 3.931 -- 38 O 1.637 36 N 1.198 39 C 0.999 38 8 O 1.944 -- 37 C 1.637 36 N 0.126 39 6 C 3.986 -- 40 C 1.391 45 C 1.386 37 C 0.999 42 C 0.103 40 6 C 3.986 -- 41 C 1.448 39 C 1.391 63 H 0.967 41 6 C 3.989 -- 40 C 1.448 42 C 1.433 64 H 0.967 45 C 0.106 42 6 C 3.985 -- 41 C 1.433 43 C 1.406 65 H 0.967 39 C 0.103 43 6 C 3.939 -- 45 C 1.430 42 C 1.406 44 Br 0.971 44 35 Br 1.096 -- 43 C 0.971 45 6 C 3.987 -- 43 C 1.430 39 C 1.386 66 H 0.961 41 C 0.106 46 6 C 3.960 -- 3 N 1.462 47 N 1.435 67 H 0.889 47 7 N 3.023 -- 46 C 1.435 48 C 1.217 49 O 0.130 3 N 0.121 48 6 C 3.933 -- 49 O 1.625 47 N 1.217 50 C 0.996 49 8 O 1.931 -- 48 C 1.625 47 N 0.130 50 6 C 3.985 -- 51 C 1.391 56 C 1.388 48 C 0.996 53 C 0.103 51 6 C 3.988 -- 52 C 1.449 50 C 1.391 68 H 0.965 52 6 C 3.990 -- 51 C 1.449 53 C 1.432 69 H 0.966 56 C 0.106 53 6 C 3.983 -- 52 C 1.432 54 C 1.406 70 H 0.966 50 C 0.103 54 6 C 3.936 -- 56 C 1.430 53 C 1.406 55 Br 0.968 55 35 Br 1.094 -- 54 C 0.968 56 6 C 3.986 -- 54 C 1.430 50 C 1.388 71 H 0.965 52 C 0.106 57 1 H 0.990 -- 24 C 0.913 58 1 H 0.995 -- 29 C 0.966 59 1 H 0.994 -- 30 C 0.965 60 1 H 0.994 -- 31 C 0.966 61 1 H 0.997 -- 34 C 0.961 62 1 H 0.995 -- 35 C 0.885 63 1 H 0.997 -- 40 C 0.967 64 1 H 0.996 -- 41 C 0.967 65 1 H 0.995 -- 42 C 0.967 66 1 H 0.995 -- 45 C 0.961 67 1 H 0.998 -- 46 C 0.889 68 1 H 0.996 -- 51 C 0.965 69 1 H 0.996 -- 52 C 0.966 70 1 H 0.995 -- 53 C 0.966 71 1 H 0.997 -- 56 C 0.965 72 7 N 3.322 -- 2 Mo 1.902 73 N 1.209 73 7 N 3.336 -- 72 N 1.209 74 H 0.920 75 H 0.920 2 Mo 0.254 74 1 H 0.963 -- 73 N 0.920 75 1 H 0.961 -- 73 N 0.920 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 10.020 -0.232 3.103 full: 9.303 -0.998 2.074 24.359 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -209.057 60.682 46.484 97.789 41.155 162.573 q+dip: -193.212 55.651 45.570 92.046 22.894 147.642 full: -192.962 58.120 44.065 91.009 17.320 148.897 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 899.2812743 center of mass at/Å : -5.8382077 2.9007085 5.7910930 moments of inertia/u·Å² : 0.1056183E+05 0.1869303E+05 0.2558662E+05 rotational constants/cm⁻¹ : 0.1596090E-02 0.9018138E-03 0.6588457E-03 * 75 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 2.0052365 2 42 Mo 3 7 N 2.0547052 (max) 3 7 N 4 6 C 1.4523325 4 6 C 5 6 C 1.5243790 5 6 C 6 7 N 1.4720595 6 7 N 7 6 C 1.4735059 1 7 N 8 6 C 1.4369450 6 7 N 9 6 C 1.4751512 9 6 C 10 6 C 1.5371090 2 42 Mo 11 7 N 2.0260208 10 6 C 11 7 N 1.4549049 8 6 C 12 1 H 1.0985763 8 6 C 13 1 H 1.0977991 7 6 C 14 1 H 1.0944350 7 6 C 15 1 H 1.0967655 10 6 C 16 1 H 1.0958841 10 6 C 17 1 H 1.0980317 9 6 C 18 1 H 1.0927544 9 6 C 19 1 H 1.0936573 4 6 C 20 1 H 1.0962878 4 6 C 21 1 H 1.1001283 5 6 C 22 1 H 1.0927903 5 6 C 23 1 H 1.0963427 1 7 N 24 6 C 1.3089931 24 6 C 25 7 N 1.3336957 25 7 N 26 6 C 1.3538608 26 6 C 27 8 O 1.2293266 28 6 C 29 6 C 1.3935344 29 6 C 30 6 C 1.3831586 30 6 C 31 6 C 1.3858534 31 6 C 32 6 C 1.3849525 32 6 C 33 35 Br 1.9092837 28 6 C 34 6 C 1.3926144 32 6 C 34 6 C 1.3823426 11 7 N 35 6 C 1.3088033 35 6 C 36 7 N 1.3078753 36 7 N 37 6 C 1.3631949 37 6 C 38 8 O 1.2298572 39 6 C 40 6 C 1.3923752 40 6 C 41 6 C 1.3831767 41 6 C 42 6 C 1.3857005 42 6 C 43 6 C 1.3848395 43 6 C 44 35 Br 1.9067315 39 6 C 45 6 C 1.3911561 43 6 C 45 6 C 1.3802410 3 7 N 46 6 C 1.3056178 46 6 C 47 7 N 1.3101678 47 7 N 48 6 C 1.3571178 48 6 C 49 8 O 1.2319974 50 6 C 51 6 C 1.3911772 51 6 C 52 6 C 1.3832243 52 6 C 53 6 C 1.3853683 53 6 C 54 6 C 1.3849188 54 6 C 55 35 Br 1.9078023 50 6 C 56 6 C 1.3914164 54 6 C 56 6 C 1.3793025 24 6 C 57 1 H 1.0948833 29 6 C 58 1 H 1.0792409 30 6 C 59 1 H 1.0788505 31 6 C 60 1 H 1.0789237 34 6 C 61 1 H 1.0802121 35 6 C 62 1 H 1.1038443 40 6 C 63 1 H 1.0802918 41 6 C 64 1 H 1.0792941 42 6 C 65 1 H 1.0794353 45 6 C 66 1 H 1.0776735 46 6 C 67 1 H 1.1013592 51 6 C 68 1 H 1.0781590 52 6 C 69 1 H 1.0794386 53 6 C 70 1 H 1.0791070 56 6 C 71 1 H 1.0808224 2 42 Mo 72 7 N 1.7542368 72 7 N 73 7 N 1.3118628 73 7 N 74 1 H 1.0193981 (min) 73 7 N 75 1 H 1.0207431 * 8 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 27 1.0890736 1.1038443 1.0776735 6 C 6 C 20 1.4008420 1.5371090 1.3793025 1 H 7 N 2 1.0200706 1.0207431 1.0193981 6 C 7 N 15 1.3809484 1.4751512 1.3056178 7 N 7 N 1 1.3118628 1.3118628 1.3118628 6 C 8 O 3 1.2303937 1.2319974 1.2293266 6 C 35 Br 3 1.9079392 1.9092837 1.9067315 7 N 42 Mo 4 1.9600498 2.0547052 1.7542368 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : -4.95 3.68 7.37 8.74 15.16 17.45 eigval : 20.86 29.28 30.95 38.35 42.15 47.63 eigval : 55.06 59.63 66.68 75.42 88.63 97.91 eigval : 103.75 114.20 118.82 123.27 146.89 153.17 eigval : 157.13 160.62 165.97 166.87 169.00 172.35 eigval : 181.39 186.93 191.12 202.33 214.64 228.01 eigval : 253.14 256.53 262.87 269.54 271.22 274.48 eigval : 281.16 284.24 287.04 295.30 296.66 306.84 eigval : 329.47 334.06 353.27 361.77 369.94 375.06 eigval : 386.24 387.08 401.97 404.31 433.52 448.23 eigval : 452.72 455.12 460.59 461.38 474.55 480.71 eigval : 487.90 493.95 537.70 576.16 589.06 603.23 eigval : 616.37 617.33 618.36 619.77 631.48 632.59 eigval : 633.44 635.93 647.67 658.04 670.89 701.21 eigval : 707.25 708.54 721.82 726.27 766.31 789.38 eigval : 795.40 795.68 799.38 813.87 841.34 857.49 eigval : 872.27 873.49 880.62 885.59 886.61 900.42 eigval : 900.77 906.09 910.15 914.80 922.89 924.41 eigval : 926.07 929.64 956.43 971.72 979.02 984.82 eigval : 985.43 1025.76 1036.69 1045.59 1060.65 1062.95 eigval : 1086.17 1087.63 1088.73 1094.29 1099.12 1112.53 eigval : 1116.28 1116.77 1119.86 1129.08 1132.65 1133.75 eigval : 1147.10 1150.95 1157.76 1166.80 1170.54 1174.34 eigval : 1176.06 1187.89 1195.71 1213.50 1219.99 1221.79 eigval : 1235.47 1239.07 1242.32 1248.87 1253.24 1255.48 eigval : 1287.15 1289.98 1296.48 1299.30 1307.11 1315.96 eigval : 1322.61 1323.22 1328.56 1328.96 1335.56 1389.87 eigval : 1398.99 1403.75 1411.13 1411.41 1411.72 1428.22 eigval : 1430.59 1436.68 1438.11 1439.31 1440.95 1450.13 eigval : 1455.81 1457.55 1466.44 1475.33 1511.10 1556.00 eigval : 1563.29 1564.12 1566.23 1572.29 1579.71 1582.23 eigval : 1584.33 1607.94 1637.78 1641.86 2788.85 2820.20 eigval : 2873.30 2880.19 2890.40 2897.60 2910.92 2925.05 eigval : 2926.55 2934.16 2941.96 2956.19 2961.34 2977.71 eigval : 2981.04 3083.99 3085.29 3085.86 3088.01 3092.74 eigval : 3095.25 3101.61 3101.93 3102.19 3108.72 3112.97 eigval : 3118.45 3239.85 3274.26 reduced masses (amu) 1: 47.55 2: 39.11 3: 45.87 4: 42.62 5: 46.69 6: 41.70 7: 56.54 8: 53.97 9: 48.69 10: 40.16 11: 29.65 12: 31.66 13: 28.60 14: 31.15 15: 19.53 16: 16.61 17: 35.00 18: 16.78 19: 20.71 20: 25.57 21: 20.24 22: 13.64 23: 29.97 24: 33.02 25: 19.75 26: 14.63 27: 16.54 28: 19.43 29: 16.86 30: 23.93 31: 14.45 32: 24.85 33: 22.66 34: 16.21 35: 16.76 36: 14.55 37: 19.29 38: 17.63 39: 15.29 40: 13.66 41: 19.76 42: 14.83 43: 16.89 44: 18.70 45: 15.30 46: 26.38 47: 25.83 48: 19.59 49: 37.19 50: 30.60 51: 37.15 52: 15.48 53: 14.49 54: 11.00 55: 17.40 56: 12.62 57: 17.05 58: 13.25 59: 13.50 60: 13.72 61: 9.36 62: 9.41 63: 11.20 64: 12.54 65: 11.08 66: 12.78 67: 11.68 68: 11.85 69: 13.71 70: 13.81 71: 10.85 72: 17.30 73: 18.71 74: 12.40 75: 11.13 76: 11.46 77: 12.78 78: 15.78 79: 13.20 80: 12.37 81: 12.85 82: 18.51 83: 11.46 84: 10.75 85: 10.77 86: 12.12 87: 12.47 88: 13.04 89: 12.71 90: 10.06 91: 10.49 92: 10.65 93: 11.39 94: 11.14 95: 5.13 96: 6.46 97: 4.70 98: 5.11 99: 5.16 100: 12.23 101: 6.28 102: 4.97 103: 9.61 104: 9.60 105: 3.66 106: 3.50 107: 3.24 108: 3.92 109: 3.93 110: 3.93 111: 7.27 112: 8.56 113: 7.33 114: 4.04 115: 3.60 116: 3.61 117: 8.72 118: 10.57 119: 9.79 120: 10.80 121: 10.94 122: 8.10 123: 7.35 124: 8.14 125: 9.37 126: 8.58 127: 6.64 128: 9.91 129: 9.48 130: 6.21 131: 6.88 132: 3.75 133: 5.38 134: 5.35 135: 6.48 136: 6.79 137: 8.00 138: 3.85 139: 9.40 140: 10.10 141: 4.44 142: 3.68 143: 2.37 144: 2.24 145: 1.69 146: 4.11 147: 4.27 148: 5.35 149: 6.46 150: 3.72 151: 8.25 152: 8.38 153: 5.84 154: 6.26 155: 6.52 156: 5.55 157: 4.33 158: 3.91 159: 3.67 160: 3.90 161: 3.84 162: 11.99 163: 11.97 164: 11.98 165: 3.51 166: 3.54 167: 4.07 168: 12.77 169: 12.82 170: 9.62 171: 10.51 172: 11.88 173: 9.46 174: 2.33 175: 13.08 176: 2.63 177: 8.70 178: 9.30 179: 9.33 180: 1.95 181: 2.13 182: 2.53 183: 1.87 184: 1.89 185: 12.47 186: 11.61 187: 12.20 188: 11.72 189: 12.07 190: 12.01 191: 12.22 192: 11.80 193: 11.81 194: 13.22 195: 12.99 196: 13.05 197: 1.71 198: 1.72 199: 1.82 200: 1.75 201: 1.97 202: 1.74 203: 1.50 204: 1.75 205: 1.73 206: 1.62 207: 1.72 208: 1.79 209: 1.76 210: 1.72 211: 1.70 212: 1.84 213: 1.83 214: 1.77 215: 1.79 216: 1.84 217: 1.77 218: 1.90 219: 1.84 220: 1.87 221: 1.91 222: 1.86 223: 1.84 224: 1.45 225: 2.07 IR intensities (km·mol⁻¹) 1: 0.63 2: 0.06 3: 0.77 4: 0.27 5: 0.34 6: 2.04 7: 0.82 8: 0.09 9: 0.36 10: 1.91 11: 3.02 12: 2.00 13: 3.52 14: 5.73 15: 0.71 16: 1.15 17: 0.52 18: 1.77 19: 2.11 20: 7.69 21: 2.78 22: 4.07 23: 13.36 24: 4.88 25: 2.42 26: 1.13 27: 4.23 28: 17.41 29: 2.91 30: 12.30 31: 33.21 32: 1.38 33: 2.63 34: 1.86 35: 4.19 36: 29.85 37: 0.96 38: 17.14 39: 5.82 40: 5.19 41: 5.32 42: 7.37 43: 5.46 44: 4.77 45: 0.35 46: 14.63 47: 8.28 48: 5.71 49: 2.37 50: 5.31 51: 5.17 52: 3.71 53: 1.25 54: 4.81 55: 16.63 56: 28.24 57: 3.17 58: 5.99 59: 22.83 60: 18.52 61: 1.41 62: 1.40 63: 13.47 64: 2.48 65: 2.54 66: 19.24 67: 1.45 68: 7.01 69: 14.33 70: 0.08 71: 13.03 72: 24.24 73: 47.56 74: 5.18 75: 12.13 76: 18.86 77: 45.91 78:800.65 79: 56.30 80: 46.01 81: 3.33 82: 48.08 83: 6.94 84: 3.52 85: 3.65 86: 39.57 87: 10.92 88: 30.19 89: 15.83 90: 24.97 91: 46.74 92: 55.28 93: 86.93 94: 59.92 95: 33.55 96: 33.50 97: 23.82 98: 11.46 99: 14.24 100: 14.44 101: 29.32 102: 10.94 103: 17.68 104: 14.70 105: 0.36 106: 0.90 107: 1.33 108: 1.16 109: 1.15 110: 0.31 111:134.15 112: 82.86 113: 30.08 114: 2.41 115: 0.36 116: 0.14 117: 17.98 118: 9.28 119: 8.38 120: 31.80 121: 26.30 122: 6.19 123: 22.88 124: 13.39 125: 38.26 126: 7.69 127: 14.48 128: 15.25 129: 57.17 130: 11.99 131: 13.57 132: 6.77 133: 5.59 134: 19.78 135: 8.78 136: 10.69 137: 19.95 138: 0.53 139: 34.22 140: 18.04 141: 30.63 142: 2.37 143: 16.78 144: 26.96 145: 1.97 146: 17.82 147: 17.84 148: 13.29 149:303.19 150: 71.77 151:374.70 152:197.43 153: 46.67 154:132.23 155:268.40 156: 36.47 157: 34.18 158: 7.79 159: 10.56 160: 6.30 161: 60.80 162: 0.62 163: 22.97 164: 4.60 165: 2.57 166: 3.74 167: 3.66 168:449.20 169:****** 170: 63.53 171: 89.24 172:306.31 173: 10.54 174: 7.49 175:484.61 176: 48.86 177: 16.02 178: 41.50 179: 12.45 180: 8.83 181: 6.37 182: 14.91 183: 24.06 184: 3.42 185:287.45 186: 48.43 187:263.72 188:173.60 189:303.15 190:556.94 191:846.67 192:166.04 193:140.16 194:****** 195:421.49 196:361.11 197:147.83 198:139.71 199: 30.30 200: 2.19 201: 7.94 202: 13.06 203: 11.93 204: 9.58 205: 26.83 206: 23.82 207: 7.90 208: 6.97 209: 2.35 210: 4.69 211: 12.66 212: 13.65 213: 17.20 214: 3.29 215: 20.42 216: 33.46 217: 4.37 218: 20.25 219: 15.84 220: 26.36 221: 11.02 222: 17.80 223: 8.33 224: 40.84 225: 11.00 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo inverting freq 1 4.9506691168250967 ................................................... : SETUP : :.................................................: : # frequencies 219 : : # 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 4.95 -2.80500 ( 0.01%) -1.74156 ( 99.99%) -1.74166 2 3.68 -2.98124 ( 0.00%) -1.82966 (100.00%) -1.82969 3 7.37 -2.56954 ( 0.05%) -1.62383 ( 99.95%) -1.62428 4 8.74 -2.46844 ( 0.09%) -1.57328 ( 99.91%) -1.57412 5 15.16 -2.14192 ( 0.84%) -1.41000 ( 99.16%) -1.41613 6 17.45 -2.05858 ( 1.46%) -1.36830 ( 98.54%) -1.37840 7 20.86 -1.95314 ( 2.94%) -1.31555 ( 97.06%) -1.33429 8 29.28 -1.75250 ( 10.52%) -1.21511 ( 89.48%) -1.27163 9 30.95 -1.71963 ( 12.80%) -1.19865 ( 87.20%) -1.26533 10 38.35 -1.59291 ( 25.71%) -1.13515 ( 74.29%) -1.25282 11 42.15 -1.53715 ( 33.55%) -1.10717 ( 66.45%) -1.25141 12 47.63 -1.46494 ( 45.16%) -1.07093 ( 54.84%) -1.24886 13 55.06 -1.37954 ( 59.51%) -1.02801 ( 40.49%) -1.23722 14 59.63 -1.33251 ( 66.93%) -1.00435 ( 33.07%) -1.22397 15 66.68 -1.26688 ( 75.98%) -0.97128 ( 24.02%) -1.19586 16 75.42 -1.19457 ( 83.81%) -0.93477 ( 16.19%) -1.15252 17 88.63 -1.10020 ( 90.80%) -0.88697 ( 9.20%) -1.08059 18 97.91 -1.04218 ( 93.63%) -0.85746 ( 6.37%) -1.03042 19 103.75 -1.00855 ( 94.88%) -0.84031 ( 5.12%) -0.99994 20 114.20 -0.95294 ( 96.46%) -0.81186 ( 3.54%) -0.94794 21 118.82 -0.93007 ( 96.96%) -0.80013 ( 3.04%) -0.92612 22 123.27 -0.90891 ( 97.36%) -0.78924 ( 2.64%) -0.90575 23 146.89 -0.80863 ( 98.68%) -0.73731 ( 1.32%) -0.80768 24 153.17 -0.78488 ( 98.88%) -0.72490 ( 1.12%) -0.78421 25 157.13 -0.77044 ( 98.99%) -0.71734 ( 1.01%) -0.76990 26 160.62 -0.75803 ( 99.07%) -0.71082 ( 0.93%) -0.75759 27 165.97 -0.73959 ( 99.18%) -0.70112 ( 0.82%) -0.73928 28 166.87 -0.73656 ( 99.20%) -0.69952 ( 0.80%) -0.73626 29 169.00 -0.72945 ( 99.24%) -0.69577 ( 0.76%) -0.72920 30 172.35 -0.71847 ( 99.30%) -0.68996 ( 0.70%) -0.71827 31 181.39 -0.68993 ( 99.43%) -0.67480 ( 0.57%) -0.68985 32 186.93 -0.67324 ( 99.49%) -0.66589 ( 0.51%) -0.67320 33 191.12 -0.66098 ( 99.53%) -0.65932 ( 0.47%) -0.66097 34 202.33 -0.62964 ( 99.63%) -0.64244 ( 0.37%) -0.62969 35 214.64 -0.59746 ( 99.71%) -0.62495 ( 0.29%) -0.59754 36 228.01 -0.56485 ( 99.77%) -0.60704 ( 0.23%) -0.56495 37 253.14 -0.50942 ( 99.85%) -0.57607 ( 0.15%) -0.50952 38 256.53 -0.50247 ( 99.86%) -0.57213 ( 0.14%) -0.50257 39 262.87 -0.48976 ( 99.87%) -0.56490 ( 0.13%) -0.48986 40 269.54 -0.47678 ( 99.88%) -0.55747 ( 0.12%) -0.47687 41 271.22 -0.47358 ( 99.88%) -0.55563 ( 0.12%) -0.47368 42 274.48 -0.46745 ( 99.89%) -0.55209 ( 0.11%) -0.46754 43 281.16 -0.45516 ( 99.90%) -0.54497 ( 0.10%) -0.45525 44 284.24 -0.44962 ( 99.90%) -0.54174 ( 0.10%) -0.44971 45 287.04 -0.44465 ( 99.91%) -0.53884 ( 0.09%) -0.44474 46 295.30 -0.43034 ( 99.92%) -0.53043 ( 0.08%) -0.43043 47 296.66 -0.42805 ( 99.92%) -0.52908 ( 0.08%) -0.42814 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.107E+26 27178.355 152.055 177.926 ROT 0.172E+09 888.752 2.981 40.662 INT 0.183E+34 28067.107 155.036 218.588 TR 0.261E+29 1481.254 4.968 46.244 TOT 29548.3611 160.0042 264.8321 1108.0574 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.470883E-01 0.588130E+00 0.125830E+00 0.462300E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -131.602503724340 Eh :: ::.................................................:: :: total energy -132.064803920066 Eh :: :: zero point energy 0.541042145142 Eh :: :: G(RRHO) w/o ZPVE -0.078741949416 Eh :: :: G(RRHO) contrib. 0.462300195726 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -132.064803920066 Eh | | TOTAL ENTHALPY -131.476673464171 Eh | | TOTAL FREE ENERGY -131.602503724340 Eh | | GRADIENT NORM 0.000373786524 Eh/α | | HOMO-LUMO GAP 0.815325457643 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:34:21.756 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 22.440 sec * cpu-time: 0 d, 0 h, 4 min, 24.738 sec * ratio c/w: 11.798 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.244 sec * cpu-time: 0 d, 0 h, 0 min, 2.835 sec * ratio c/w: 11.644 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 8.983 sec * cpu-time: 0 d, 0 h, 1 min, 47.732 sec * ratio c/w: 11.993 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 13.002 sec * cpu-time: 0 d, 0 h, 2 min, 31.892 sec * ratio c/w: 11.682 speedup