----------------------------------------------------------- | ===================== | | 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 12:34:32.395 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node067 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 267 : : # atomic orbitals 266 : : # shells 154 : : # electrons 283 : : 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 -155.4603714 -0.155460E+03 0.611E+00 1.47 0.0 T 2 -153.4220074 0.203836E+01 0.655E+00 0.03 1.0 T 3 -157.1613386 -0.373933E+01 0.366E+00 0.54 1.0 T 4 -157.1890163 -0.276778E-01 0.287E+00 0.43 1.0 T 5 -156.5600761 0.628940E+00 0.386E+00 0.12 1.0 T 6 -156.9748963 -0.414820E+00 0.233E+00 0.13 1.0 T 7 -157.1879728 -0.213076E+00 0.176E+00 0.39 1.0 T 8 -156.9328156 0.255157E+00 0.214E+00 0.03 1.0 T 9 -157.2315186 -0.298703E+00 0.116E+00 0.27 1.0 T 10 -157.0003298 0.231189E+00 0.181E+00 0.05 1.0 T 11 -157.2916813 -0.291351E+00 0.615E-01 0.01 1.0 T 12 -157.2761875 0.154938E-01 0.837E-01 0.11 1.0 T 13 -157.2770142 -0.826683E-03 0.824E-01 0.13 1.0 T 14 -157.3099073 -0.328932E-01 0.519E-01 0.08 1.0 T 15 -157.3320767 -0.221694E-01 0.164E-01 0.05 1.0 T 16 -157.3320090 0.676889E-04 0.889E-02 0.05 1.0 T 17 -157.3314873 0.521739E-03 0.115E-01 0.04 1.0 T 18 -157.3320037 -0.516431E-03 0.123E-01 0.05 1.0 T 19 -157.3327729 -0.769179E-03 0.180E-02 0.05 1.0 T 20 -157.3327787 -0.577682E-05 0.224E-02 0.05 1.0 T 21 -157.3328079 -0.292419E-04 0.426E-03 0.05 2.4 T 22 -157.3328082 -0.228756E-06 0.320E-03 0.05 3.1 T 23 -157.3328090 -0.832643E-06 0.663E-04 0.05 15.2 T 24 -157.3328090 -0.677744E-08 0.326E-04 0.05 30.8 T *** convergence criteria satisfied after 24 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7591848 -20.6585 ... ... ... ... 136 2.0000 -0.3888054 -10.5799 137 2.0000 -0.3865458 -10.5184 138 2.0000 -0.3780402 -10.2870 139 2.0000 -0.3769806 -10.2582 140 2.0000 -0.3584030 -9.7526 141 1.3925 -0.3184653 -8.6659 142 0.9578 -0.3174877 -8.6393 (HOMO) 143 0.2598 -0.3155953 -8.5878 (LUMO) 144 0.2332 -0.3154728 -8.5845 145 0.1567 -0.3150396 -8.5727 146 -0.2845559 -7.7432 147 -0.2825644 -7.6890 ... ... ... 266 1.9190107 52.2189 ------------------------------------------------------------- HL-Gap 0.0018924 Eh 0.0515 eV Fermi-level -0.3175788 Eh -8.6418 eV SCC (total) 0 d, 0 h, 0 min, 0.693 sec SCC setup ... 0 min, 0.003 sec ( 0.477%) Dispersion ... 0 min, 0.003 sec ( 0.497%) classical contributions ... 0 min, 0.000 sec ( 0.053%) integral evaluation ... 0 min, 0.028 sec ( 4.094%) iterations ... 0 min, 0.609 sec ( 87.914%) molecular gradient ... 0 min, 0.047 sec ( 6.786%) printout ... 0 min, 0.001 sec ( 0.172%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -155.456939890698 Eh :: :: total w/o Gsasa/hb -155.413335935402 Eh :: :: gradient norm 0.095397155808 Eh/a0 :: :: HOMO-LUMO gap 0.051494685349 eV :: ::.................................................:: :: SCC energy -157.332808997998 Eh :: :: -> isotropic ES 0.240602149605 Eh :: :: -> anisotropic ES 0.002863459082 Eh :: :: -> anisotropic XC 0.106594637702 Eh :: :: -> dispersion -0.146687402580 Eh :: :: -> Gsolv -0.099165086844 Eh :: :: -> Gelec -0.055561131548 Eh :: :: -> Gsasa -0.048127835168 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.866871866074 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000032 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 297 : : ANC micro-cycles 20 : : degrees of freedom 291 : :.................................................: : 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 9.9607789142530864E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010098 0.010124 0.010181 0.010366 0.010424 0.010547 0.010605 0.010722 0.010813 0.010988 0.011207 Highest eigenvalues 2.151638 2.153847 2.154317 2.193408 2.204437 2.205218 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -157.3328090 -0.157333E+03 0.201E-04 0.05 0.0 T 2 -157.3328063 0.270678E-05 0.587E-03 0.05 1.7 T 3 -157.3328089 -0.263290E-05 0.101E-03 0.05 9.9 T 4 -157.3328090 -0.760625E-07 0.450E-05 0.05 223.3 T 5 -157.3328090 0.134318E-08 0.144E-04 0.05 69.9 T SCC iter. ... 0 min, 0.167 sec gradient ... 0 min, 0.057 sec * total energy : -155.4569399 Eh change -0.4578965E-08 Eh gradient norm : 0.0953966 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4033796 α lambda -0.2031736E-01 maximum displ.: 0.1115798 α in ANC's #66, #24, #17, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -157.4336610 -0.157434E+03 0.274E-01 0.04 0.0 T 2 -157.3775779 0.560831E-01 0.168E+00 0.05 1.0 T 3 -157.2221789 0.155399E+00 0.146E+00 0.02 1.0 T 4 -157.3953513 -0.173172E+00 0.684E-01 0.09 1.0 T 5 -157.4123203 -0.169690E-01 0.419E-01 0.02 1.0 T 6 -157.3999206 0.123997E-01 0.584E-01 0.02 1.0 T 7 -157.4306384 -0.307178E-01 0.180E-01 0.04 1.0 T 8 -157.4284710 0.216746E-02 0.287E-01 0.04 1.0 T 9 -157.4242736 0.419739E-02 0.360E-01 0.07 1.0 T 10 -157.4350860 -0.108124E-01 0.584E-02 0.05 1.0 T 11 -157.4356148 -0.528810E-03 0.412E-02 0.05 1.0 T 12 -157.4352292 0.385615E-03 0.786E-02 0.05 1.0 T 13 -157.4356978 -0.468617E-03 0.301E-02 0.05 1.0 T 14 -157.4357447 -0.468166E-04 0.194E-02 0.05 1.0 T 15 -157.4357714 -0.267794E-04 0.809E-03 0.05 1.2 T 16 -157.4357743 -0.288816E-05 0.571E-03 0.05 1.8 T 17 -157.4357772 -0.287305E-05 0.120E-03 0.05 8.3 T 18 -157.4357773 -0.982834E-07 0.559E-04 0.05 18.0 T 19 -157.4357773 -0.268984E-07 0.109E-04 0.05 92.1 T SCC iter. ... 0 min, 0.369 sec gradient ... 0 min, 0.035 sec * total energy : -155.4714795 Eh change -0.1453965E-01 Eh gradient norm : 0.0382385 Eh/α predicted -0.1181470E-01 ( -18.74%) displ. norm : 0.5035931 α lambda -0.8415907E-02 maximum displ.: 0.1791465 α in ANC's #17, #24, #19, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -157.3110606 -0.157311E+03 0.137E+00 0.02 0.0 T 2 -156.2529455 0.105812E+01 0.454E+00 1.34 1.0 T 3 -157.3193703 -0.106642E+01 0.160E+00 0.72 1.0 T 4 -157.3608811 -0.415107E-01 0.143E+00 0.42 1.0 T 5 -157.4154079 -0.545269E-01 0.994E-01 0.11 1.0 T 6 -157.4374636 -0.220557E-01 0.785E-01 0.11 1.0 T 7 -157.4870433 -0.495797E-01 0.221E-01 0.04 1.0 T 8 -157.4801274 0.691591E-02 0.389E-01 0.07 1.0 T 9 -157.4126063 0.675211E-01 0.886E-01 0.02 1.0 T 10 -157.4388925 -0.262862E-01 0.741E-01 0.02 1.0 T 11 -157.4898715 -0.509789E-01 0.131E-01 0.05 1.0 T 12 -157.4664786 0.233929E-01 0.549E-01 0.08 1.0 T 13 -157.4912115 -0.247329E-01 0.130E-01 0.05 1.0 T 14 -157.4923105 -0.109905E-02 0.412E-02 0.05 1.0 T 15 -157.4920230 0.287557E-03 0.725E-02 0.05 1.0 T 16 -157.4923678 -0.344893E-03 0.344E-02 0.05 1.0 T 17 -157.4924668 -0.989419E-04 0.545E-03 0.05 1.8 T 18 -157.4924690 -0.223468E-05 0.192E-03 0.05 5.2 T 19 -157.4924692 -0.195937E-06 0.152E-03 0.05 6.6 T 20 -157.4924694 -0.157431E-06 0.446E-04 0.05 22.5 T 21 -157.4924694 -0.112772E-08 0.435E-04 0.05 23.1 T SCC iter. ... 0 min, 0.386 sec gradient ... 0 min, 0.036 sec * total energy : -155.4772203 Eh change -0.5740751E-02 Eh gradient norm : 0.0132992 Eh/α predicted -0.5277250E-02 ( -8.07%) displ. norm : 0.5316603 α lambda -0.3684466E-02 maximum displ.: 0.2211433 α in ANC's #17, #19, #24, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -157.2248395 -0.157225E+03 0.167E+00 0.04 0.0 T 2 -155.9685057 0.125633E+01 0.509E+00 1.44 1.0 T 3 -157.2875930 -0.131909E+01 0.180E+00 1.06 1.0 T 4 -157.3444550 -0.568621E-01 0.154E+00 0.69 1.0 T 5 -157.3873046 -0.428495E-01 0.123E+00 0.27 1.0 T 6 -157.4213228 -0.340182E-01 0.952E-01 0.12 1.0 T 7 -157.4618113 -0.404885E-01 0.722E-01 0.09 1.0 T 8 -157.5026779 -0.408666E-01 0.260E-01 0.04 1.0 T 9 -157.3594189 0.143259E+00 0.125E+00 0.02 1.0 T 10 -157.5017426 -0.142324E+00 0.193E-01 0.05 1.0 T 11 -157.4780594 0.236831E-01 0.545E-01 0.08 1.0 T 12 -157.5027871 -0.247276E-01 0.139E-01 0.05 1.0 T 13 -157.5032442 -0.457183E-03 0.868E-02 0.04 1.0 T 14 -157.5036210 -0.376799E-03 0.647E-02 0.05 1.0 T 15 -157.5036235 -0.245273E-05 0.647E-02 0.05 1.0 T 16 -157.5039654 -0.341901E-03 0.158E-02 0.05 1.0 T 17 -157.5039866 -0.211783E-04 0.410E-03 0.05 2.4 T 18 -157.5039717 0.148893E-04 0.130E-02 0.05 1.0 T 19 -157.5039860 -0.143390E-04 0.293E-03 0.05 3.4 T 20 -157.5039866 -0.565862E-06 0.150E-03 0.05 6.7 T 21 -157.5039867 -0.107937E-06 0.980E-04 0.05 10.3 T 22 -157.5039868 -0.576360E-07 0.999E-05 0.05 100.6 T SCC iter. ... 0 min, 0.457 sec gradient ... 0 min, 0.035 sec * total energy : -155.4801253 Eh change -0.2905003E-02 Eh gradient norm : 0.0149535 Eh/α predicted -0.2362964E-02 ( -18.66%) displ. norm : 0.6244575 α lambda -0.3062854E-02 maximum displ.: 0.2583118 α in ANC's #17, #6, #19, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -157.1875974 -0.157188E+03 0.177E+00 0.04 0.0 T 2 -155.7819894 0.140561E+01 0.528E+00 1.38 1.0 T 3 -157.2604151 -0.147843E+01 0.195E+00 1.21 1.0 T 4 -157.3236131 -0.631980E-01 0.155E+00 0.83 1.0 T 5 -157.3707749 -0.471618E-01 0.129E+00 0.37 1.0 T 6 -157.3987503 -0.279754E-01 0.107E+00 0.17 1.0 T 7 -157.4554374 -0.566871E-01 0.771E-01 0.08 1.0 T 8 -157.4992596 -0.438222E-01 0.389E-01 0.05 1.0 T 9 -157.4091604 0.900992E-01 0.106E+00 0.03 1.0 T 10 -157.4926625 -0.835021E-01 0.445E-01 0.04 1.0 T 11 -157.4957939 -0.313144E-02 0.337E-01 0.06 1.0 T 12 -157.5015620 -0.576803E-02 0.194E-01 0.04 1.0 T 13 -157.5009605 0.601499E-03 0.153E-01 0.05 1.0 T 14 -157.5006711 0.289362E-03 0.144E-01 0.05 1.0 T 15 -157.5023584 -0.168731E-02 0.320E-02 0.04 1.0 T 16 -157.5023393 0.191568E-04 0.380E-02 0.05 1.0 T 17 -157.5024396 -0.100301E-03 0.162E-02 0.05 1.0 T 18 -157.5024594 -0.198756E-04 0.585E-03 0.04 1.7 T 19 -157.5024597 -0.242927E-06 0.550E-03 0.04 1.8 T 20 -157.5024618 -0.209505E-05 0.201E-03 0.04 5.0 T 21 -157.5024621 -0.351236E-06 0.468E-04 0.04 21.5 T 22 -157.5024621 -0.196247E-07 0.119E-04 0.04 84.7 T SCC iter. ... 0 min, 0.406 sec gradient ... 0 min, 0.036 sec * total energy : -155.4824777 Eh change -0.2352430E-02 Eh gradient norm : 0.0129431 Eh/α predicted -0.2128604E-02 ( -9.51%) displ. norm : 0.5638133 α lambda -0.2062852E-02 maximum displ.: 0.2592572 α in ANC's #6, #17, #19, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -157.3455019 -0.157346E+03 0.124E+00 0.03 0.0 T 2 -156.2067219 0.113878E+01 0.445E+00 1.73 1.0 T 3 -157.2992704 -0.109255E+01 0.167E+00 0.89 1.0 T 4 -157.3448223 -0.455519E-01 0.139E+00 0.52 1.0 T 5 -157.3947899 -0.499676E-01 0.111E+00 0.14 1.0 T 6 -157.4796012 -0.848114E-01 0.460E-01 0.03 1.0 T 7 -157.4639214 0.156798E-01 0.626E-01 0.07 1.0 T 8 -157.4959596 -0.320382E-01 0.234E-01 0.04 1.0 T 9 -157.4664931 0.294664E-01 0.559E-01 0.03 1.0 T 10 -157.4902386 -0.237454E-01 0.340E-01 0.06 1.0 T 11 -157.4965520 -0.631346E-02 0.174E-01 0.05 1.0 T 12 -157.4984282 -0.187618E-02 0.825E-02 0.04 1.0 T 13 -157.4978079 0.620308E-03 0.124E-01 0.04 1.0 T 14 -157.4991117 -0.130374E-02 0.276E-02 0.04 1.0 T 15 -157.4991774 -0.657427E-04 0.796E-03 0.04 1.3 T 16 -157.4991804 -0.299442E-05 0.576E-03 0.04 1.7 T 17 -157.4991745 0.587720E-05 0.987E-03 0.04 1.0 T 18 -157.4991811 -0.658180E-05 0.476E-03 0.04 2.1 T 19 -157.4991831 -0.202854E-05 0.487E-04 0.04 20.6 T 20 -157.4991831 -0.698918E-08 0.238E-04 0.04 42.2 T 21 -157.4991831 0.293736E-08 0.203E-04 0.04 49.6 T SCC iter. ... 0 min, 0.346 sec gradient ... 0 min, 0.034 sec * total energy : -155.4840419 Eh change -0.1564212E-02 Eh gradient norm : 0.0083199 Eh/α predicted -0.1359312E-02 ( -13.10%) displ. norm : 0.5339145 α lambda -0.1568154E-02 maximum displ.: 0.2854685 α in ANC's #6, #4, #10, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -157.4709215 -0.157471E+03 0.560E-01 0.03 0.0 T 2 -157.2127442 0.258177E+00 0.235E+00 1.13 1.0 T 3 -157.3511518 -0.138408E+00 0.125E+00 0.29 1.0 T 4 -157.4371265 -0.859748E-01 0.849E-01 0.07 1.0 T 5 -157.4910387 -0.539121E-01 0.247E-01 0.04 1.0 T 6 -157.4881598 0.287884E-02 0.325E-01 0.06 1.0 T 7 -157.4952498 -0.708992E-02 0.130E-01 0.04 1.0 T 8 -157.4601170 0.351328E-01 0.622E-01 0.03 1.0 T 9 -157.4789145 -0.187976E-01 0.440E-01 0.03 1.0 T 10 -157.4887174 -0.980287E-02 0.329E-01 0.06 1.0 T 11 -157.4956823 -0.696489E-02 0.164E-01 0.05 1.0 T 12 -157.4977847 -0.210239E-02 0.527E-02 0.04 1.0 T 13 -157.4979224 -0.137726E-03 0.344E-02 0.04 1.0 T 14 -157.4980137 -0.913221E-04 0.129E-02 0.04 1.0 T 15 -157.4980254 -0.116490E-04 0.637E-03 0.04 1.6 T 16 -157.4980279 -0.254368E-05 0.218E-03 0.04 4.6 T 17 -157.4980283 -0.380562E-06 0.869E-04 0.04 11.6 T 18 -157.4980282 0.541934E-07 0.874E-04 0.04 11.5 T SCC iter. ... 0 min, 0.337 sec gradient ... 0 min, 0.037 sec * total energy : -155.4852956 Eh change -0.1253676E-02 Eh gradient norm : 0.0092825 Eh/α predicted -0.1007614E-02 ( -19.63%) displ. norm : 0.5844890 α lambda -0.1417216E-02 maximum displ.: 0.3292892 α in ANC's #6, #4, #10, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -157.4961264 -0.157496E+03 0.320E-01 0.04 0.0 T 2 -157.3317210 0.164405E+00 0.247E+00 0.32 1.0 T 3 -157.4400562 -0.108335E+00 0.697E-01 0.03 1.0 T 4 -157.4574829 -0.174267E-01 0.667E-01 0.07 1.0 T 5 -157.4928730 -0.353901E-01 0.204E-01 0.04 1.0 T 6 -157.4896349 0.323811E-02 0.265E-01 0.03 1.0 T 7 -157.4704072 0.192277E-01 0.515E-01 0.03 1.0 T 8 -157.4968242 -0.264170E-01 0.206E-01 0.04 1.0 T 9 -157.4985117 -0.168749E-02 0.104E-01 0.04 1.0 T 10 -157.4965558 0.195595E-02 0.171E-01 0.05 1.0 T 11 -157.4985640 -0.200821E-02 0.754E-02 0.04 1.0 T 12 -157.4989217 -0.357746E-03 0.177E-02 0.04 1.0 T 13 -157.4989266 -0.489896E-05 0.557E-03 0.04 1.8 T 14 -157.4989125 0.141033E-04 0.128E-02 0.04 1.0 T 15 -157.4989273 -0.148096E-04 0.220E-03 0.04 4.6 T 16 -157.4989276 -0.295401E-06 0.403E-04 0.04 25.0 T 17 -157.4989276 -0.110136E-07 0.404E-04 0.04 24.9 T SCC iter. ... 0 min, 0.366 sec gradient ... 0 min, 0.036 sec * total energy : -155.4864919 Eh change -0.1196256E-02 Eh gradient norm : 0.0096549 Eh/α predicted -0.9506877E-03 ( -20.53%) displ. norm : 0.6205463 α lambda -0.1407895E-02 maximum displ.: 0.3538491 α in ANC's #6, #4, #10, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -157.5006908 -0.157501E+03 0.319E-01 0.04 0.0 T 2 -156.8648947 0.635796E+00 0.307E+00 0.05 1.0 T 3 -157.3639625 -0.499068E+00 0.181E+00 0.24 1.0 T 4 -157.5020007 -0.138038E+00 0.685E-02 0.04 1.0 T 5 -157.4904878 0.115130E-01 0.362E-01 0.03 1.0 T 6 -157.4996799 -0.919218E-02 0.136E-01 0.04 1.0 T 7 -157.4999458 -0.265905E-03 0.141E-01 0.04 1.0 T 8 -157.4997434 0.202401E-03 0.149E-01 0.05 1.0 T 9 -157.5019302 -0.218674E-02 0.457E-02 0.04 1.0 T 10 -157.5000139 0.191628E-02 0.153E-01 0.04 1.0 T 11 -157.5019668 -0.195286E-02 0.530E-02 0.04 1.0 T 12 -157.5022103 -0.243502E-03 0.188E-02 0.04 1.0 T 13 -157.5022356 -0.253369E-04 0.726E-03 0.04 1.4 T 14 -157.5022398 -0.424628E-05 0.245E-03 0.04 4.1 T 15 -157.5022399 -0.450516E-07 0.225E-03 0.04 4.5 T 16 -157.5022403 -0.386363E-06 0.766E-04 0.04 13.1 T 17 -157.5022403 -0.470410E-07 0.256E-04 0.04 39.3 T SCC iter. ... 0 min, 0.325 sec gradient ... 0 min, 0.037 sec * total energy : -155.4877110 Eh change -0.1219164E-02 Eh gradient norm : 0.0085424 Eh/α predicted -0.9750231E-03 ( -20.03%) displ. norm : 0.6759941 α lambda -0.1425286E-02 maximum displ.: 0.3842172 α in ANC's #6, #4, #10, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -157.5044472 -0.157504E+03 0.351E-01 0.04 0.0 T 2 -157.4529116 0.515356E-01 0.313E+00 0.02 1.0 T 3 -157.4540531 -0.114152E-02 0.769E-01 0.08 1.0 T 4 -157.5045306 -0.504775E-01 0.120E-01 0.04 1.0 T 5 -157.5008146 0.371607E-02 0.267E-01 0.04 1.0 T 6 -157.4831665 0.176481E-01 0.442E-01 0.03 1.0 T 7 -157.4945923 -0.114259E-01 0.284E-01 0.04 1.0 T 8 -157.5002716 -0.567927E-02 0.221E-01 0.05 1.0 T 9 -157.5044873 -0.421573E-02 0.673E-02 0.04 1.0 T 10 -157.5047369 -0.249546E-03 0.321E-02 0.04 1.0 T 11 -157.5048179 -0.810359E-04 0.381E-02 0.04 1.0 T 12 -157.5049149 -0.970377E-04 0.208E-02 0.04 1.0 T 13 -157.5049457 -0.307612E-04 0.102E-02 0.04 1.0 T 14 -157.5049540 -0.831249E-05 0.278E-03 0.04 3.6 T 15 -157.5049543 -0.319299E-06 0.606E-04 0.04 16.6 T 16 -157.5049543 -0.128281E-08 0.316E-04 0.04 31.8 T SCC iter. ... 0 min, 0.324 sec gradient ... 0 min, 0.037 sec * total energy : -155.4889667 Eh change -0.1255682E-02 Eh gradient norm : 0.0072537 Eh/α predicted -0.1038300E-02 ( -17.31%) displ. norm : 0.7300387 α lambda -0.1442195E-02 maximum displ.: 0.4045626 α in ANC's #6, #4, #10, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -157.5038199 -0.157504E+03 0.467E-01 0.03 0.0 T 2 -157.3238582 0.179962E+00 0.338E+00 0.29 1.0 T 3 -157.3627926 -0.389344E-01 0.121E+00 0.01 1.0 T 4 -157.4348673 -0.720747E-01 0.925E-01 0.10 1.0 T 5 -157.4961137 -0.612464E-01 0.320E-01 0.04 1.0 T 6 -157.4964745 -0.360873E-03 0.337E-01 0.04 1.0 T 7 -157.4971603 -0.685718E-03 0.321E-01 0.03 1.0 T 8 -157.5040149 -0.685466E-02 0.190E-01 0.04 1.0 T 9 -157.5068526 -0.283771E-02 0.596E-02 0.04 1.0 T 10 -157.5062590 0.593652E-03 0.112E-01 0.04 1.0 T 11 -157.5068219 -0.562901E-03 0.764E-02 0.04 1.0 T 12 -157.5072608 -0.438887E-03 0.146E-02 0.04 1.0 T 13 -157.5072832 -0.224824E-04 0.149E-02 0.04 1.0 T 14 -157.5072672 0.160801E-04 0.138E-02 0.04 1.0 T 15 -157.5072820 -0.148569E-04 0.591E-03 0.04 1.7 T 16 -157.5072843 -0.229987E-05 0.231E-03 0.04 4.3 T 17 -157.5072847 -0.405368E-06 0.370E-04 0.04 27.2 T 18 -157.5072847 -0.113391E-07 0.226E-04 0.04 44.4 T SCC iter. ... 0 min, 0.396 sec gradient ... 0 min, 0.036 sec * total energy : -155.4902404 Eh change -0.1273719E-02 Eh gradient norm : 0.0071615 Eh/α predicted -0.1105414E-02 ( -13.21%) displ. norm : 0.7750292 α lambda -0.1397201E-02 maximum displ.: 0.4141314 α in ANC's #6, #4, #10, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -157.4897694 -0.157490E+03 0.616E-01 0.03 0.0 T 2 -157.2496198 0.240150E+00 0.336E+00 0.78 1.0 T 3 -157.3631142 -0.113494E+00 0.132E+00 0.21 1.0 T 4 -157.4739557 -0.110841E+00 0.548E-01 0.04 1.0 T 5 -157.4266287 0.473270E-01 0.104E+00 0.11 1.0 T 6 -157.4681961 -0.415673E-01 0.701E-01 0.06 1.0 T 7 -157.4354703 0.327257E-01 0.843E-01 0.04 1.0 T 8 -157.4582632 -0.227928E-01 0.692E-01 0.03 1.0 T 9 -157.4898314 -0.315683E-01 0.554E-01 0.01 1.0 T 10 -157.5026302 -0.127987E-01 0.531E-01 0.04 1.0 T 11 -157.5032837 -0.653566E-03 0.315E-01 0.04 1.0 T 12 -157.5026506 0.633143E-03 0.281E-01 0.04 1.0 T 13 -157.5078056 -0.515504E-02 0.324E-02 0.04 1.0 T 14 -157.5078960 -0.903788E-04 0.155E-02 0.04 1.0 T 15 -157.5079130 -0.170293E-04 0.941E-03 0.04 1.1 T 16 -157.5079082 0.482857E-05 0.862E-03 0.04 1.2 T 17 -157.5079135 -0.533381E-05 0.439E-03 0.04 2.3 T 18 -157.5079137 -0.162175E-06 0.167E-03 0.04 6.0 T 19 -157.5079137 -0.303858E-07 0.538E-04 0.04 18.7 T 20 -157.5079138 -0.206303E-07 0.257E-04 0.04 39.2 T SCC iter. ... 0 min, 0.250 sec gradient ... 0 min, 0.034 sec * total energy : -155.4914579 Eh change -0.1217446E-02 Eh gradient norm : 0.0072874 Eh/α predicted -0.1118235E-02 ( -8.15%) displ. norm : 0.7674825 α lambda -0.1205173E-02 maximum displ.: 0.3790080 α in ANC's #6, #4, #10, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -157.4753137 -0.157475E+03 0.703E-01 0.03 0.0 T 2 -157.1964733 0.278840E+00 0.313E+00 1.02 1.0 T 3 -157.3419391 -0.145466E+00 0.139E+00 0.28 1.0 T 4 -157.4694616 -0.127523E+00 0.565E-01 0.04 1.0 T 5 -157.4024685 0.669931E-01 0.119E+00 0.13 1.0 T 6 -157.4919989 -0.895304E-01 0.450E-01 0.04 1.0 T 7 -157.4743311 0.176678E-01 0.562E-01 0.03 1.0 T 8 -157.4880602 -0.137291E-01 0.434E-01 0.03 1.0 T 9 -157.5040976 -0.160375E-01 0.372E-01 0.03 1.0 T 10 -157.5033765 0.721119E-03 0.283E-01 0.03 1.0 T 11 -157.5061723 -0.279574E-02 0.124E-01 0.03 1.0 T 12 -157.5060976 0.746352E-04 0.179E-01 0.04 1.0 T 13 -157.5076477 -0.155011E-02 0.632E-02 0.03 1.0 T 14 -157.5079094 -0.261629E-03 0.482E-02 0.03 1.0 T 15 -157.5079391 -0.297489E-04 0.107E-02 0.03 1.0 T 16 -157.5079449 -0.573949E-05 0.671E-03 0.03 1.5 T 17 -157.5079487 -0.387486E-05 0.264E-03 0.03 3.8 T 18 -157.5079487 0.667206E-07 0.329E-03 0.03 3.1 T 19 -157.5079493 -0.616331E-06 0.873E-04 0.03 11.5 T 20 -157.5079494 -0.884743E-07 0.498E-04 0.03 20.2 T SCC iter. ... 0 min, 0.260 sec gradient ... 0 min, 0.034 sec * total energy : -155.4924742 Eh change -0.1016366E-02 Eh gradient norm : 0.0062320 Eh/α predicted -0.9575350E-03 ( -5.79%) displ. norm : 0.7258716 α lambda -0.9204066E-03 maximum displ.: 0.3406737 α in ANC's #4, #6, #10, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -157.4780556 -0.157478E+03 0.661E-01 0.03 0.0 T 2 -157.1974057 0.280650E+00 0.295E+00 0.98 1.0 T 3 -157.3402898 -0.142884E+00 0.142E+00 0.25 1.0 T 4 -157.4684361 -0.128146E+00 0.567E-01 0.03 1.0 T 5 -157.4400634 0.283727E-01 0.889E-01 0.06 1.0 T 6 -157.4786789 -0.386155E-01 0.570E-01 0.03 1.0 T 7 -157.4189195 0.597594E-01 0.972E-01 0.04 1.0 T 8 -157.4680275 -0.491081E-01 0.616E-01 0.02 1.0 T 9 -157.4829399 -0.149124E-01 0.491E-01 0.02 1.0 T 10 -157.5047149 -0.217750E-01 0.280E-01 0.03 1.0 T 11 -157.5052694 -0.554463E-03 0.186E-01 0.03 1.0 T 12 -157.5060348 -0.765444E-03 0.152E-01 0.03 1.0 T 13 -157.5080483 -0.201349E-02 0.415E-02 0.02 1.0 T 14 -157.5080817 -0.333710E-04 0.146E-02 0.02 1.0 T 15 -157.5080902 -0.857206E-05 0.672E-03 0.02 1.5 T 16 -157.5080968 -0.655818E-05 0.229E-03 0.02 4.4 T 17 -157.5080961 0.738139E-06 0.358E-03 0.02 2.8 T 18 -157.5080969 -0.886921E-06 0.132E-03 0.02 7.6 T 19 -157.5080971 -0.139471E-06 0.524E-04 0.02 19.2 T 20 -157.5080971 0.119327E-07 0.581E-04 0.02 17.3 T SCC iter. ... 0 min, 0.409 sec gradient ... 0 min, 0.037 sec * total energy : -155.4932305 Eh change -0.7562038E-03 Eh gradient norm : 0.0053989 Eh/α predicted -0.7026812E-03 ( -7.08%) displ. norm : 0.6673809 α lambda -0.7217141E-03 maximum displ.: 0.3170594 α in ANC's #4, #10, #6, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -157.4894194 -0.157489E+03 0.580E-01 0.02 0.0 T 2 -157.2285444 0.260875E+00 0.284E+00 0.79 1.0 T 3 -157.3569144 -0.128370E+00 0.138E+00 0.16 1.0 T 4 -157.4753448 -0.118430E+00 0.500E-01 0.01 1.0 T 5 -157.4645967 0.107481E-01 0.649E-01 0.04 1.0 T 6 -157.4777436 -0.131469E-01 0.569E-01 0.02 1.0 T 7 -157.4243716 0.533721E-01 0.102E+00 0.07 1.0 T 8 -157.4590989 -0.347274E-01 0.688E-01 0.05 1.0 T 9 -157.5021207 -0.430218E-01 0.296E-01 0.02 1.0 T 10 -157.5063768 -0.425611E-02 0.205E-01 0.02 1.0 T 11 -157.5076292 -0.125245E-02 0.153E-01 0.02 1.0 T 12 -157.5073805 0.248773E-03 0.154E-01 0.02 1.0 T 13 -157.5094486 -0.206813E-02 0.221E-02 0.02 1.0 T 14 -157.5095078 -0.592383E-04 0.878E-03 0.02 1.1 T 15 -157.5094884 0.194050E-04 0.137E-02 0.02 1.0 T 16 -157.5095126 -0.242131E-04 0.186E-03 0.02 5.4 T 17 -157.5095113 0.132939E-05 0.506E-03 0.02 2.0 T 18 -157.5095122 -0.926467E-06 0.217E-03 0.02 4.6 T 19 -157.5095127 -0.495224E-06 0.388E-04 0.02 25.9 T 20 -157.5095127 -0.378603E-08 0.298E-04 0.02 33.8 T SCC iter. ... 0 min, 0.293 sec gradient ... 0 min, 0.034 sec * total energy : -155.4938344 Eh change -0.6039249E-03 Eh gradient norm : 0.0056145 Eh/α predicted -0.5215836E-03 ( -13.63%) displ. norm : 0.6813866 α lambda -0.7183179E-03 maximum displ.: 0.3165195 α in ANC's #4, #10, #5, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -157.5005612 -0.157501E+03 0.485E-01 0.02 0.0 T 2 -157.2629694 0.237592E+00 0.272E+00 0.55 1.0 T 3 -157.4197600 -0.156791E+00 0.954E-01 0.04 1.0 T 4 -157.4915365 -0.717765E-01 0.409E-01 0.01 1.0 T 5 -157.4908584 0.678095E-03 0.404E-01 0.02 1.0 T 6 -157.4773410 0.135174E-01 0.477E-01 0.01 1.0 T 7 -157.4694670 0.787399E-02 0.105E+00 0.04 1.0 T 8 -157.5073558 -0.378888E-01 0.447E-01 0.03 1.0 T 9 -157.5083887 -0.103288E-02 0.383E-01 0.02 1.0 T 10 -157.5073130 0.107568E-02 0.280E-01 0.03 1.0 T 11 -157.5106273 -0.331428E-02 0.195E-01 0.01 1.0 T 12 -157.5113001 -0.672814E-03 0.559E-02 0.01 1.0 T 13 -157.5114019 -0.101805E-03 0.471E-02 0.01 1.0 T 14 -157.5115216 -0.119695E-03 0.409E-02 0.01 1.0 T 15 -157.5115976 -0.760485E-04 0.180E-02 0.01 1.0 T 16 -157.5115981 -0.512014E-06 0.226E-03 0.01 4.5 T 17 -157.5115971 0.108998E-05 0.477E-03 0.01 2.1 T 18 -157.5115988 -0.171054E-05 0.255E-03 0.01 3.9 T 19 -157.5115992 -0.394521E-06 0.952E-04 0.01 10.6 T 20 -157.5115992 -0.446034E-07 0.458E-04 0.01 22.0 T SCC iter. ... 0 min, 0.396 sec gradient ... 0 min, 0.035 sec * total energy : -155.4944704 Eh change -0.6359815E-03 Eh gradient norm : 0.0068823 Eh/α predicted -0.5259175E-03 ( -17.31%) displ. norm : 0.7405385 α lambda -0.8959172E-03 maximum displ.: 0.3232389 α in ANC's #4, #10, #5, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -157.5091776 -0.157509E+03 0.330E-01 0.01 0.0 T 2 -157.2964665 0.212711E+00 0.233E+00 0.30 1.0 T 3 -157.4750523 -0.178586E+00 0.617E-01 0.04 1.0 T 4 -157.5116112 -0.365589E-01 0.300E-01 0.04 1.0 T 5 -157.4922639 0.193473E-01 0.394E-01 0.02 1.0 T 6 -157.5068813 -0.146175E-01 0.318E-01 0.04 1.0 T 7 -157.5133192 -0.643788E-02 0.159E-01 0.01 1.0 T 8 -157.5135986 -0.279431E-03 0.121E-01 0.01 1.0 T 9 -157.5138978 -0.299207E-03 0.691E-02 0.01 1.0 T 10 -157.5142780 -0.380138E-03 0.525E-02 0.01 1.0 T 11 -157.5145376 -0.259579E-03 0.198E-02 0.01 1.0 T 12 -157.5145598 -0.222784E-04 0.198E-02 0.01 1.0 T 13 -157.5145548 0.502605E-05 0.131E-02 0.01 1.0 T 14 -157.5145636 -0.876084E-05 0.478E-03 0.01 2.1 T 15 -157.5145650 -0.147136E-05 0.328E-03 0.01 3.1 T 16 -157.5145661 -0.101021E-05 0.434E-04 0.01 23.1 T 17 -157.5145661 -0.164991E-07 0.362E-04 0.01 27.8 T 18 -157.5145661 -0.167634E-08 0.263E-04 0.01 38.2 T SCC iter. ... 0 min, 0.366 sec gradient ... 0 min, 0.036 sec * total energy : -155.4952800 Eh change -0.8096794E-03 Eh gradient norm : 0.0082624 Eh/α predicted -0.6936246E-03 ( -14.33%) displ. norm : 0.7720976 α lambda -0.1070555E-02 maximum displ.: 0.3048994 α in ANC's #4, #13, #10, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -157.5146333 -0.157515E+03 0.177E-01 0.01 0.0 T 2 -157.4659676 0.486657E-01 0.741E-01 0.02 1.0 T 3 -157.4923086 -0.263410E-01 0.555E-01 0.06 1.0 T 4 -157.5121713 -0.198627E-01 0.298E-01 0.02 1.0 T 5 -157.5144399 -0.226854E-02 0.225E-01 0.01 1.0 T 6 -157.4923275 0.221123E-01 0.366E-01 0.07 1.0 T 7 -157.5134247 -0.210972E-01 0.124E-01 0.03 1.0 T 8 -157.5156300 -0.220530E-02 0.541E-02 0.01 1.0 T 9 -157.5156968 -0.668021E-04 0.348E-02 0.01 1.0 T 10 -157.5157173 -0.204518E-04 0.264E-02 0.01 1.0 T 11 -157.5157159 0.135681E-05 0.211E-02 0.01 1.0 T 12 -157.5157350 -0.190894E-04 0.775E-03 0.01 1.3 T 13 -157.5157399 -0.490746E-05 0.346E-03 0.01 2.9 T 14 -157.5157406 -0.688439E-06 0.281E-03 0.01 3.6 T 15 -157.5157407 -0.693971E-07 0.309E-03 0.01 3.3 T 16 -157.5157408 -0.159608E-06 0.471E-04 0.01 21.4 T 17 -157.5157408 -0.210565E-08 0.274E-04 0.01 36.7 T SCC iter. ... 0 min, 0.221 sec gradient ... 0 min, 0.034 sec * total energy : -155.4962030 Eh change -0.9229416E-03 Eh gradient norm : 0.0089512 Eh/α predicted -0.8543777E-03 ( -7.43%) displ. norm : 0.6807507 α lambda -0.1074778E-02 maximum displ.: 0.2565443 α in ANC's #13, #4, #9, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -157.5169003 -0.157517E+03 0.154E-01 0.01 0.0 T 2 -157.4705503 0.463499E-01 0.101E+00 0.04 1.0 T 3 -157.5139068 -0.433565E-01 0.388E-01 0.01 1.0 T 4 -157.5162088 -0.230199E-02 0.123E-01 0.01 1.0 T 5 -157.5125237 0.368513E-02 0.213E-01 0.05 1.0 T 6 -157.5090534 0.347030E-02 0.231E-01 0.04 1.0 T 7 -157.5162349 -0.718150E-02 0.815E-02 0.02 1.0 T 8 -157.5173289 -0.109403E-02 0.215E-02 0.02 1.0 T 9 -157.5173496 -0.206515E-04 0.927E-03 0.02 1.1 T 10 -157.5173412 0.832102E-05 0.220E-02 0.01 1.0 T 11 -157.5173591 -0.178038E-04 0.780E-03 0.01 1.3 T 12 -157.5173617 -0.261060E-05 0.192E-03 0.01 5.2 T 13 -157.5173613 0.374621E-06 0.360E-03 0.01 2.8 T 14 -157.5173617 -0.407705E-06 0.878E-04 0.01 11.4 T 15 -157.5173617 -0.117952E-07 0.390E-04 0.01 25.8 T SCC iter. ... 0 min, 0.202 sec gradient ... 0 min, 0.034 sec * total energy : -155.4971003 Eh change -0.8972994E-03 Eh gradient norm : 0.0084790 Eh/α predicted -0.7864284E-03 ( -12.36%) displ. norm : 0.6995455 α lambda -0.1137282E-02 maximum displ.: 0.2482942 α in ANC's #13, #8, #9, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -157.5133394 -0.157513E+03 0.266E-01 0.01 0.0 T 2 -157.4409526 0.723868E-01 0.145E+00 0.07 1.0 T 3 -157.4981534 -0.572008E-01 0.711E-01 0.04 1.0 T 4 -157.5088358 -0.106824E-01 0.222E-01 0.06 1.0 T 5 -157.5079477 0.888060E-03 0.211E-01 0.03 1.0 T 6 -157.5037169 0.423079E-02 0.242E-01 0.01 1.0 T 7 -157.5120971 -0.838018E-02 0.157E-01 0.02 1.0 T 8 -157.5136755 -0.157844E-02 0.687E-02 0.02 1.0 T 9 -157.5139621 -0.286573E-03 0.233E-02 0.02 1.0 T 10 -157.5140054 -0.433277E-04 0.139E-02 0.02 1.0 T 11 -157.5140196 -0.141177E-04 0.251E-03 0.02 4.0 T 12 -157.5140185 0.104446E-05 0.367E-03 0.02 2.7 T 13 -157.5140179 0.620351E-06 0.690E-03 0.02 1.5 T 14 -157.5140198 -0.188682E-05 0.702E-04 0.02 14.3 T 15 -157.5140198 -0.520106E-07 0.719E-04 0.02 14.0 T 16 -157.5140198 -0.220155E-08 0.237E-04 0.02 42.5 T SCC iter. ... 0 min, 0.200 sec gradient ... 0 min, 0.033 sec * total energy : -155.4981070 Eh change -0.1006750E-02 Eh gradient norm : 0.0107582 Eh/α predicted -0.8469157E-03 ( -15.88%) displ. norm : 0.7017604 α lambda -0.1487410E-02 maximum displ.: 0.2309679 α in ANC's #13, #8, #23, ... * RMSD in coord.: 1.0141701 α energy gain -0.4116714E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0031757470469922E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010147 0.010298 0.010407 0.010521 0.010695 0.010957 0.011118 0.011311 0.011432 0.011654 0.011807 Highest eigenvalues 2.233234 2.256240 2.263498 2.263856 2.281557 2.285010 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -157.5151265 -0.157515E+03 0.500E-01 0.02 0.0 T 2 -157.3626081 0.152518E+00 0.245E+00 0.04 1.0 T 3 -157.4829947 -0.120387E+00 0.117E+00 0.04 1.0 T 4 -157.5033765 -0.203818E-01 0.331E-01 0.10 1.0 T 5 -157.5112917 -0.791518E-02 0.276E-01 0.03 1.0 T 6 -157.5077405 0.355124E-02 0.300E-01 0.02 1.0 T 7 -157.5148240 -0.708355E-02 0.138E-01 0.04 1.0 T 8 -157.5155008 -0.676759E-03 0.201E-01 0.02 1.0 T 9 -157.5166700 -0.116928E-02 0.456E-02 0.02 1.0 T 10 -157.5167098 -0.397353E-04 0.559E-02 0.02 1.0 T 11 -157.5167731 -0.633049E-04 0.247E-02 0.02 1.0 T 12 -157.5167857 -0.126151E-04 0.754E-03 0.02 1.3 T 13 -157.5167876 -0.188635E-05 0.760E-03 0.02 1.3 T 14 -157.5167873 0.333224E-06 0.242E-03 0.02 4.2 T 15 -157.5167876 -0.371653E-06 0.316E-03 0.02 3.2 T 16 -157.5167879 -0.274298E-06 0.107E-03 0.02 9.4 T 17 -157.5167879 -0.105070E-07 0.624E-04 0.02 16.1 T 18 -157.5167879 -0.176810E-07 0.380E-04 0.02 26.5 T SCC iter. ... 0 min, 0.386 sec gradient ... 0 min, 0.036 sec * total energy : -155.4991808 Eh change -0.1073787E-02 Eh gradient norm : 0.0184172 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.1892185 α lambda -0.1155799E-02 maximum displ.: 0.0666781 α in ANC's #14, #45, #4, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -157.5199886 -0.157520E+03 0.143E-01 0.02 0.0 T 2 -157.5098459 0.101426E-01 0.594E-01 0.04 1.0 T 3 -157.5074824 0.236359E-02 0.295E-01 0.08 1.0 T 4 -157.5198267 -0.123443E-01 0.692E-02 0.03 1.0 T 5 -157.5197067 0.119980E-03 0.718E-02 0.02 1.0 T 6 -157.5198011 -0.944448E-04 0.711E-02 0.03 1.0 T 7 -157.5200881 -0.286999E-03 0.190E-02 0.02 1.0 T 8 -157.5200810 0.712766E-05 0.195E-02 0.02 1.0 T 9 -157.5201479 -0.668502E-04 0.128E-02 0.02 1.0 T 10 -157.5201548 -0.696788E-05 0.551E-03 0.02 1.8 T 11 -157.5201560 -0.120681E-05 0.127E-03 0.02 7.9 T 12 -157.5201561 -0.107835E-06 0.804E-04 0.02 12.5 T 13 -157.5201562 -0.139364E-07 0.550E-04 0.02 18.3 T SCC iter. ... 0 min, 0.187 sec gradient ... 0 min, 0.034 sec * total energy : -155.5000692 Eh change -0.8883706E-03 Eh gradient norm : 0.0083135 Eh/α predicted -0.5988777E-03 ( -32.59%) displ. norm : 0.3809849 α lambda -0.1211664E-02 maximum displ.: 0.1369474 α in ANC's #4, #14, #45, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -157.5213145 -0.157521E+03 0.353E-01 0.03 0.0 T 2 -157.4892460 0.320685E-01 0.138E+00 0.07 1.0 T 3 -157.5030679 -0.138219E-01 0.386E-01 0.12 1.0 T 4 -157.5179999 -0.149320E-01 0.207E-01 0.02 1.0 T 5 -157.5207999 -0.280000E-02 0.101E-01 0.04 1.0 T 6 -157.5219141 -0.111422E-02 0.619E-02 0.02 1.0 T 7 -157.5218387 0.754047E-04 0.355E-02 0.02 1.0 T 8 -157.5217748 0.638653E-04 0.548E-02 0.02 1.0 T 9 -157.5219898 -0.214962E-03 0.267E-02 0.02 1.0 T 10 -157.5220453 -0.555475E-04 0.791E-03 0.02 1.3 T 11 -157.5220524 -0.702728E-05 0.324E-03 0.02 3.1 T 12 -157.5220527 -0.342957E-06 0.275E-03 0.02 3.7 T 13 -157.5220528 -0.132143E-06 0.143E-03 0.02 7.0 T 14 -157.5220530 -0.160506E-06 0.934E-04 0.02 10.8 T 15 -157.5220530 -0.364440E-07 0.487E-04 0.02 20.7 T SCC iter. ... 0 min, 0.266 sec gradient ... 0 min, 0.033 sec * total energy : -155.5009492 Eh change -0.8800542E-03 Eh gradient norm : 0.0071947 Eh/α predicted -0.6938368E-03 ( -21.16%) displ. norm : 0.4579297 α lambda -0.8874630E-03 maximum displ.: 0.1772857 α in ANC's #4, #14, #10, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -157.5205158 -0.157521E+03 0.409E-01 0.03 0.0 T 2 -157.4653672 0.551486E-01 0.162E+00 0.09 1.0 T 3 -157.5011280 -0.357608E-01 0.588E-01 0.12 1.0 T 4 -157.5196086 -0.184805E-01 0.184E-01 0.02 1.0 T 5 -157.5172080 0.240055E-02 0.159E-01 0.06 1.0 T 6 -157.5173689 -0.160920E-03 0.245E-01 0.02 1.0 T 7 -157.5213664 -0.399746E-02 0.384E-02 0.02 1.0 T 8 -157.5211350 0.231375E-03 0.889E-02 0.02 1.0 T 9 -157.5214566 -0.321614E-03 0.165E-02 0.03 1.0 T 10 -157.5214644 -0.774383E-05 0.165E-02 0.03 1.0 T 11 -157.5214914 -0.270710E-04 0.106E-02 0.02 1.0 T 12 -157.5214978 -0.638604E-05 0.164E-03 0.02 6.1 T 13 -157.5214974 0.454284E-06 0.220E-03 0.02 4.6 T 14 -157.5214979 -0.537018E-06 0.787E-04 0.02 12.8 T 15 -157.5214980 -0.682210E-07 0.435E-04 0.02 23.1 T SCC iter. ... 0 min, 0.230 sec gradient ... 0 min, 0.033 sec * total energy : -155.5016672 Eh change -0.7179810E-03 Eh gradient norm : 0.0113697 Eh/α predicted -0.5368503E-03 ( -25.23%) displ. norm : 0.5783895 α lambda -0.9888650E-03 maximum displ.: 0.2330013 α in ANC's #4, #14, #10, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -157.5187307 -0.157519E+03 0.456E-01 0.03 0.0 T 2 -157.3525983 0.166132E+00 0.226E+00 0.08 1.0 T 3 -157.4975689 -0.144971E+00 0.113E+00 0.08 1.0 T 4 -157.5155491 -0.179802E-01 0.311E-01 0.02 1.0 T 5 -157.5132988 0.225030E-02 0.264E-01 0.07 1.0 T 6 -157.5102941 0.300465E-02 0.220E-01 0.01 1.0 T 7 -157.5178731 -0.757896E-02 0.251E-01 0.03 1.0 T 8 -157.5198764 -0.200332E-02 0.893E-02 0.03 1.0 T 9 -157.5200783 -0.201859E-03 0.234E-02 0.03 1.0 T 10 -157.5200402 0.380942E-04 0.409E-02 0.03 1.0 T 11 -157.5200855 -0.453606E-04 0.124E-02 0.03 1.0 T 12 -157.5200893 -0.380022E-05 0.399E-03 0.03 2.5 T 13 -157.5200903 -0.904065E-06 0.143E-03 0.03 7.0 T 14 -157.5200904 -0.992439E-07 0.840E-04 0.03 12.0 T 15 -157.5200904 -0.936200E-08 0.522E-04 0.03 19.3 T SCC iter. ... 0 min, 0.280 sec gradient ... 0 min, 0.036 sec * total energy : -155.5024481 Eh change -0.7808755E-03 Eh gradient norm : 0.0111849 Eh/α predicted -0.6598387E-03 ( -15.50%) displ. norm : 0.5424882 α lambda -0.8754695E-03 maximum displ.: 0.2328690 α in ANC's #4, #5, #10, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -157.5197730 -0.157520E+03 0.276E-01 0.03 0.0 T 2 -157.4209375 0.988355E-01 0.186E+00 0.03 1.0 T 3 -157.5133565 -0.924190E-01 0.795E-01 0.03 1.0 T 4 -157.5197573 -0.640078E-02 0.136E-01 0.03 1.0 T 5 -157.5101536 0.960362E-02 0.251E-01 0.02 1.0 T 6 -157.5197043 -0.955063E-02 0.675E-02 0.04 1.0 T 7 -157.5179443 0.175998E-02 0.118E-01 0.03 1.0 T 8 -157.5200520 -0.210774E-02 0.529E-02 0.04 1.0 T 9 -157.5203153 -0.263291E-03 0.149E-02 0.03 1.0 T 10 -157.5203451 -0.297743E-04 0.165E-02 0.03 1.0 T 11 -157.5203556 -0.104606E-04 0.460E-03 0.03 2.2 T 12 -157.5203558 -0.206429E-06 0.498E-03 0.03 2.0 T 13 -157.5203562 -0.455896E-06 0.287E-03 0.03 3.5 T 14 -157.5203566 -0.316031E-06 0.797E-04 0.03 12.6 T 15 -157.5203566 -0.914809E-07 0.399E-04 0.03 25.2 T SCC iter. ... 0 min, 0.197 sec gradient ... 0 min, 0.035 sec * total energy : -155.5031527 Eh change -0.7045886E-03 Eh gradient norm : 0.0080987 Eh/α predicted -0.5665606E-03 ( -19.59%) displ. norm : 0.5397986 α lambda -0.9215831E-03 maximum displ.: 0.2387170 α in ANC's #4, #5, #10, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -157.5226376 -0.157523E+03 0.153E-01 0.03 0.0 T 2 -157.4402265 0.824111E-01 0.147E+00 0.07 1.0 T 3 -157.5209665 -0.807400E-01 0.365E-01 0.04 1.0 T 4 -157.5216360 -0.669464E-03 0.101E-01 0.03 1.0 T 5 -157.5166899 0.494613E-02 0.204E-01 0.08 1.0 T 6 -157.5173164 -0.626570E-03 0.193E-01 0.02 1.0 T 7 -157.5225712 -0.525475E-02 0.733E-02 0.04 1.0 T 8 -157.5229200 -0.348758E-03 0.430E-02 0.04 1.0 T 9 -157.5230184 -0.984299E-04 0.136E-02 0.04 1.0 T 10 -157.5230262 -0.786880E-05 0.171E-02 0.04 1.0 T 11 -157.5230340 -0.777416E-05 0.104E-02 0.04 1.0 T 12 -157.5230371 -0.307244E-05 0.393E-03 0.04 2.6 T 13 -157.5230366 0.453802E-06 0.504E-03 0.04 2.0 T 14 -157.5230376 -0.954946E-06 0.131E-03 0.04 7.7 T 15 -157.5230377 -0.598541E-07 0.993E-04 0.04 10.1 T 16 -157.5230377 -0.385933E-07 0.171E-04 0.04 58.8 T SCC iter. ... 0 min, 0.288 sec gradient ... 0 min, 0.034 sec * total energy : -155.5039112 Eh change -0.7585412E-03 Eh gradient norm : 0.0078139 Eh/α predicted -0.5950587E-03 ( -21.55%) displ. norm : 0.6215117 α lambda -0.9642763E-03 maximum displ.: 0.2789478 α in ANC's #4, #5, #10, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -157.5232465 -0.157523E+03 0.135E-01 0.03 0.0 T 2 -157.4037211 0.119525E+00 0.155E+00 0.14 1.0 T 3 -157.5077791 -0.104058E+00 0.341E-01 0.11 1.0 T 4 -157.5230085 -0.152294E-01 0.132E-01 0.03 1.0 T 5 -157.5224576 0.550813E-03 0.118E-01 0.05 1.0 T 6 -157.5244833 -0.202568E-02 0.468E-02 0.04 1.0 T 7 -157.5245658 -0.824494E-04 0.539E-02 0.04 1.0 T 8 -157.5246026 -0.368569E-04 0.314E-02 0.04 1.0 T 9 -157.5246212 -0.185993E-04 0.207E-02 0.04 1.0 T 10 -157.5246345 -0.133018E-04 0.871E-03 0.04 1.2 T 11 -157.5246307 0.382933E-05 0.109E-02 0.04 1.0 T 12 -157.5246356 -0.492223E-05 0.493E-03 0.04 2.0 T 13 -157.5246364 -0.796722E-06 0.879E-04 0.04 11.4 T 14 -157.5246363 0.108378E-06 0.231E-03 0.04 4.3 T 15 -157.5246364 -0.134776E-06 0.121E-03 0.04 8.3 T 16 -157.5246365 -0.373302E-07 0.643E-04 0.04 15.6 T SCC iter. ... 0 min, 0.269 sec gradient ... 0 min, 0.037 sec * total energy : -155.5047271 Eh change -0.8159203E-03 Eh gradient norm : 0.0105971 Eh/α predicted -0.6683792E-03 ( -18.08%) displ. norm : 0.6956481 α lambda -0.1000595E-02 maximum displ.: 0.3122412 α in ANC's #4, #5, #10, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -157.5214463 -0.157521E+03 0.165E-01 0.04 0.0 T 2 -157.4092526 0.112194E+00 0.140E+00 0.21 1.0 T 3 -157.5001296 -0.908769E-01 0.427E-01 0.17 1.0 T 4 -157.5196240 -0.194945E-01 0.206E-01 0.04 1.0 T 5 -157.5235630 -0.393895E-02 0.969E-02 0.05 1.0 T 6 -157.5193964 0.416662E-02 0.207E-01 0.04 1.0 T 7 -157.5241063 -0.470999E-02 0.650E-02 0.05 1.0 T 8 -157.5243560 -0.249627E-03 0.425E-02 0.04 1.0 T 9 -157.5243843 -0.283329E-04 0.424E-02 0.05 1.0 T 10 -157.5244752 -0.909011E-04 0.199E-02 0.04 1.0 T 11 -157.5244829 -0.770190E-05 0.137E-02 0.04 1.0 T 12 -157.5244847 -0.182339E-05 0.104E-02 0.04 1.0 T 13 -157.5244887 -0.393481E-05 0.326E-03 0.04 3.1 T 14 -157.5244893 -0.612383E-06 0.304E-03 0.04 3.3 T 15 -157.5244896 -0.364469E-06 0.143E-03 0.04 7.0 T 16 -157.5244897 -0.379937E-07 0.907E-04 0.04 11.1 T 17 -157.5244897 0.102626E-07 0.962E-04 0.04 10.4 T SCC iter. ... 0 min, 0.328 sec gradient ... 0 min, 0.036 sec * total energy : -155.5055785 Eh change -0.8513796E-03 Eh gradient norm : 0.0104906 Eh/α predicted -0.7424122E-03 ( -12.80%) displ. norm : 0.7107193 α lambda -0.9522993E-03 maximum displ.: 0.3276703 α in ANC's #4, #5, #11, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -157.5187788 -0.157519E+03 0.198E-01 0.05 0.0 T 2 -157.4606745 0.581043E-01 0.812E-01 0.30 1.0 T 3 -157.4994129 -0.387384E-01 0.569E-01 0.14 1.0 T 4 -157.5186530 -0.192401E-01 0.237E-01 0.06 1.0 T 5 -157.5223949 -0.374193E-02 0.110E-01 0.05 1.0 T 6 -157.5203879 0.200703E-02 0.207E-01 0.04 1.0 T 7 -157.5231474 -0.275949E-02 0.748E-02 0.05 1.0 T 8 -157.5232824 -0.135025E-03 0.575E-02 0.04 1.0 T 9 -157.5233800 -0.976558E-04 0.529E-02 0.05 1.0 T 10 -157.5235176 -0.137529E-03 0.137E-02 0.05 1.0 T 11 -157.5235290 -0.114031E-04 0.869E-03 0.05 1.2 T 12 -157.5235292 -0.214834E-06 0.578E-03 0.05 1.7 T 13 -157.5235318 -0.264552E-05 0.239E-03 0.05 4.2 T 14 -157.5235322 -0.342336E-06 0.228E-03 0.05 4.4 T 15 -157.5235325 -0.270772E-06 0.475E-04 0.05 21.1 T 16 -157.5235325 -0.196322E-07 0.265E-04 0.05 38.0 T SCC iter. ... 0 min, 0.290 sec gradient ... 0 min, 0.037 sec * total energy : -155.5063773 Eh change -0.7987988E-03 Eh gradient norm : 0.0085428 Eh/α predicted -0.7166710E-03 ( -10.28%) displ. norm : 0.6972964 α lambda -0.8622239E-03 maximum displ.: 0.3231393 α in ANC's #4, #5, #11, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -157.5195582 -0.157520E+03 0.191E-01 0.05 0.0 T 2 -157.4810814 0.384768E-01 0.549E-01 0.28 1.0 T 3 -157.5118664 -0.307850E-01 0.456E-01 0.05 1.0 T 4 -157.5217084 -0.984203E-02 0.161E-01 0.06 1.0 T 5 -157.5190483 0.266010E-02 0.158E-01 0.04 1.0 T 6 -157.5202576 -0.120929E-02 0.263E-01 0.05 1.0 T 7 -157.5174687 0.278889E-02 0.202E-01 0.06 1.0 T 8 -157.5227660 -0.529730E-02 0.765E-02 0.05 1.0 T 9 -157.5232186 -0.452594E-03 0.342E-02 0.05 1.0 T 10 -157.5232418 -0.231987E-04 0.131E-02 0.05 1.0 T 11 -157.5232671 -0.252664E-04 0.920E-03 0.05 1.1 T 12 -157.5232662 0.834376E-06 0.110E-02 0.05 1.0 T 13 -157.5232707 -0.448412E-05 0.378E-03 0.05 2.7 T 14 -157.5232712 -0.513719E-06 0.106E-03 0.05 9.5 T 15 -157.5232713 -0.795739E-07 0.149E-03 0.05 6.8 T 16 -157.5232714 -0.693013E-07 0.375E-04 0.05 26.8 T 17 -157.5232714 -0.318315E-08 0.212E-04 0.05 47.4 T SCC iter. ... 0 min, 0.325 sec gradient ... 0 min, 0.035 sec * total energy : -155.5070768 Eh change -0.6994986E-03 Eh gradient norm : 0.0072718 Eh/α predicted -0.6407294E-03 ( -8.40%) displ. norm : 0.6411045 α lambda -0.6826935E-03 maximum displ.: 0.2990931 α in ANC's #4, #5, #11, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -157.5218722 -0.157522E+03 0.146E-01 0.05 0.0 T 2 -157.4894734 0.323988E-01 0.480E-01 0.23 1.0 T 3 -157.5208034 -0.313300E-01 0.292E-01 0.05 1.0 T 4 -157.5234921 -0.268873E-02 0.767E-02 0.05 1.0 T 5 -157.5186587 0.483338E-02 0.164E-01 0.03 1.0 T 6 -157.5221409 -0.348221E-02 0.179E-01 0.05 1.0 T 7 -157.5235970 -0.145608E-02 0.419E-02 0.05 1.0 T 8 -157.5237562 -0.159151E-03 0.252E-02 0.05 1.0 T 9 -157.5237851 -0.289461E-04 0.102E-02 0.05 1.0 T 10 -157.5237927 -0.753985E-05 0.832E-03 0.05 1.2 T 11 -157.5237969 -0.425649E-05 0.518E-03 0.05 1.9 T 12 -157.5238002 -0.326163E-05 0.411E-03 0.05 2.4 T 13 -157.5238007 -0.495474E-06 0.652E-04 0.05 15.4 T 14 -157.5238007 -0.158061E-07 0.780E-04 0.05 12.9 T SCC iter. ... 0 min, 0.225 sec gradient ... 0 min, 0.036 sec * total energy : -155.5076344 Eh change -0.5575526E-03 Eh gradient norm : 0.0080549 Eh/α predicted -0.4816503E-03 ( -13.61%) displ. norm : 0.5982424 α lambda -0.6272375E-03 maximum displ.: 0.2708431 α in ANC's #4, #5, #9, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -157.5281969 -0.157528E+03 0.950E-02 0.05 0.0 T 2 -157.5084859 0.197110E-01 0.364E-01 0.14 1.0 T 3 -157.5267609 -0.182750E-01 0.168E-01 0.06 1.0 T 4 -157.5284679 -0.170692E-02 0.515E-02 0.05 1.0 T 5 -157.5279299 0.537943E-03 0.770E-02 0.06 1.0 T 6 -157.5281675 -0.237605E-03 0.502E-02 0.05 1.0 T 7 -157.5285184 -0.350865E-03 0.395E-02 0.05 1.0 T 8 -157.5286222 -0.103788E-03 0.154E-02 0.05 1.0 T 9 -157.5286365 -0.143412E-04 0.411E-03 0.05 2.4 T 10 -157.5286391 -0.259794E-05 0.147E-03 0.05 6.8 T 11 -157.5286392 -0.494086E-07 0.182E-03 0.05 5.5 T 12 -157.5286393 -0.830346E-07 0.810E-04 0.05 12.4 T 13 -157.5286393 -0.802943E-07 0.207E-04 0.05 48.4 T SCC iter. ... 0 min, 0.268 sec gradient ... 0 min, 0.038 sec * total energy : -155.5081388 Eh change -0.5044266E-03 Eh gradient norm : 0.0091725 Eh/α predicted -0.4258804E-03 ( -15.57%) displ. norm : 0.7147131 α lambda -0.6521552E-03 maximum displ.: 0.3186093 α in ANC's #4, #5, #9, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -157.5226750 -0.157523E+03 0.110E-01 0.06 0.0 T 2 -157.5140148 0.866029E-02 0.292E-01 0.08 1.0 T 3 -157.5152132 -0.119847E-02 0.223E-01 0.07 1.0 T 4 -157.5210877 -0.587452E-02 0.124E-01 0.07 1.0 T 5 -157.5193420 0.174577E-02 0.137E-01 0.04 1.0 T 6 -157.5227871 -0.344514E-02 0.520E-02 0.06 1.0 T 7 -157.5228426 -0.555219E-04 0.267E-02 0.06 1.0 T 8 -157.5228732 -0.305838E-04 0.153E-02 0.06 1.0 T 9 -157.5228791 -0.592046E-05 0.471E-03 0.06 2.1 T 10 -157.5228818 -0.264495E-05 0.310E-03 0.06 3.2 T 11 -157.5228819 -0.109649E-06 0.227E-03 0.06 4.4 T 12 -157.5228822 -0.282602E-06 0.123E-03 0.06 8.2 T 13 -157.5228823 -0.977470E-07 0.409E-04 0.06 24.6 T 14 -157.5228823 -0.101512E-07 0.305E-04 0.06 33.0 T SCC iter. ... 0 min, 0.261 sec gradient ... 0 min, 0.037 sec * total energy : -155.5085847 Eh change -0.4458731E-03 Eh gradient norm : 0.0107395 Eh/α predicted -0.4926439E-03 ( 10.49%) displ. norm : 0.5318124 α lambda -0.7182118E-03 maximum displ.: 0.2367462 α in ANC's #5, #4, #9, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -157.5332239 -0.157533E+03 0.126E-01 0.07 0.0 T 2 -157.4529436 0.802804E-01 0.103E+00 0.17 1.0 T 3 -157.5301340 -0.771905E-01 0.249E-01 0.06 1.0 T 4 -157.5309948 -0.860812E-03 0.151E-01 0.08 1.0 T 5 -157.5325401 -0.154524E-02 0.142E-01 0.06 1.0 T 6 -157.5336766 -0.113654E-02 0.607E-02 0.06 1.0 T 7 -157.5339849 -0.308283E-03 0.344E-02 0.06 1.0 T 8 -157.5340938 -0.108912E-03 0.275E-02 0.06 1.0 T 9 -157.5341742 -0.803909E-04 0.923E-03 0.06 1.1 T 10 -157.5341848 -0.105935E-04 0.207E-03 0.06 4.9 T 11 -157.5341844 0.372670E-06 0.357E-03 0.06 2.8 T 12 -157.5341846 -0.188802E-06 0.277E-03 0.06 3.6 T 13 -157.5341850 -0.346141E-06 0.141E-03 0.06 7.1 T 14 -157.5341850 -0.141237E-07 0.981E-04 0.06 10.2 T 15 -157.5341850 -0.319186E-07 0.120E-04 0.06 83.7 T SCC iter. ... 0 min, 0.285 sec gradient ... 0 min, 0.037 sec * total energy : -155.5090372 Eh change -0.4525348E-03 Eh gradient norm : 0.0085109 Eh/α predicted -0.4606787E-03 ( 1.80%) displ. norm : 0.6293836 α lambda -0.4551684E-03 maximum displ.: 0.3016882 α in ANC's #5, #4, #9, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -157.5283361 -0.157528E+03 0.111E-01 0.06 0.0 T 2 -157.5100484 0.182877E-01 0.378E-01 0.11 1.0 T 3 -157.5270757 -0.170272E-01 0.140E-01 0.06 1.0 T 4 -157.5281201 -0.104442E-02 0.116E-01 0.06 1.0 T 5 -157.5286579 -0.537836E-03 0.720E-02 0.06 1.0 T 6 -157.5287460 -0.880438E-04 0.394E-02 0.06 1.0 T 7 -157.5288957 -0.149737E-03 0.323E-02 0.06 1.0 T 8 -157.5290480 -0.152236E-03 0.950E-03 0.06 1.1 T 9 -157.5290485 -0.568383E-06 0.556E-03 0.06 1.8 T 10 -157.5290521 -0.359478E-05 0.193E-03 0.06 5.2 T 11 -157.5290523 -0.202841E-06 0.170E-03 0.06 5.9 T 12 -157.5290525 -0.127795E-06 0.621E-04 0.06 16.2 T 13 -157.5290525 -0.370976E-07 0.321E-04 0.06 31.3 T SCC iter. ... 0 min, 0.233 sec gradient ... 0 min, 0.037 sec * total energy : -155.5093940 Eh change -0.3567570E-03 Eh gradient norm : 0.0079201 Eh/α predicted -0.3177377E-03 ( -10.94%) displ. norm : 0.5693824 α lambda -0.5344259E-03 maximum displ.: 0.2798758 α in ANC's #5, #9, #4, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -157.5292814 -0.157529E+03 0.909E-02 0.06 0.0 T 2 -157.5290842 0.197176E-03 0.147E-01 0.06 1.0 T 3 -157.5292254 -0.141161E-03 0.865E-02 0.06 1.0 T 4 -157.5291005 0.124847E-03 0.101E-01 0.06 1.0 T 5 -157.5282950 0.805522E-03 0.878E-02 0.06 1.0 T 6 -157.5283770 -0.819489E-04 0.786E-02 0.07 1.0 T 7 -157.5291686 -0.791633E-03 0.438E-02 0.06 1.0 T 8 -157.5293400 -0.171371E-03 0.121E-02 0.06 1.0 T 9 -157.5293638 -0.238811E-04 0.330E-03 0.06 3.0 T 10 -157.5293632 0.689396E-06 0.421E-03 0.06 2.4 T 11 -157.5293640 -0.834830E-06 0.208E-03 0.06 4.8 T 12 -157.5293642 -0.218857E-06 0.738E-04 0.06 13.6 T 13 -157.5293642 -0.292846E-07 0.331E-04 0.06 30.4 T SCC iter. ... 0 min, 0.173 sec gradient ... 0 min, 0.035 sec * total energy : -155.5098042 Eh change -0.4101839E-03 Eh gradient norm : 0.0062774 Eh/α predicted -0.3538445E-03 ( -13.74%) displ. norm : 0.6019386 α lambda -0.4870572E-03 maximum displ.: 0.3034141 α in ANC's #5, #9, #10, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -157.5281679 -0.157528E+03 0.126E-01 0.06 0.0 T 2 -157.5062966 0.218713E-01 0.419E-01 0.16 1.0 T 3 -157.5253397 -0.190431E-01 0.190E-01 0.07 1.0 T 4 -157.5286473 -0.330763E-02 0.908E-02 0.06 1.0 T 5 -157.5284465 0.200800E-03 0.876E-02 0.06 1.0 T 6 -157.5286102 -0.163636E-03 0.563E-02 0.06 1.0 T 7 -157.5288563 -0.246082E-03 0.331E-02 0.06 1.0 T 8 -157.5289361 -0.798155E-04 0.785E-03 0.06 1.3 T 9 -157.5289466 -0.105284E-04 0.374E-03 0.06 2.7 T 10 -157.5289475 -0.857617E-06 0.383E-03 0.06 2.6 T 11 -157.5289481 -0.652216E-06 0.240E-03 0.06 4.2 T 12 -157.5289485 -0.355017E-06 0.637E-04 0.06 15.8 T 13 -157.5289484 0.217246E-07 0.892E-04 0.06 11.3 T SCC iter. ... 0 min, 0.231 sec gradient ... 0 min, 0.036 sec * total energy : -155.5101753 Eh change -0.3711267E-03 Eh gradient norm : 0.0084733 Eh/α predicted -0.3317716E-03 ( -10.60%) displ. norm : 0.5637204 α lambda -0.5125839E-03 maximum displ.: 0.2677408 α in ANC's #5, #9, #15, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -157.5326353 -0.157533E+03 0.118E-01 0.06 0.0 T 2 -157.5198411 0.127942E-01 0.351E-01 0.11 1.0 T 3 -157.5220204 -0.217928E-02 0.277E-01 0.08 1.0 T 4 -157.5331142 -0.110938E-01 0.476E-02 0.06 1.0 T 5 -157.5325373 0.576865E-03 0.114E-01 0.05 1.0 T 6 -157.5330180 -0.480649E-03 0.439E-02 0.06 1.0 T 7 -157.5330156 0.244343E-05 0.321E-02 0.06 1.0 T 8 -157.5330559 -0.402995E-04 0.254E-02 0.06 1.0 T 9 -157.5331284 -0.725711E-04 0.454E-03 0.06 2.2 T 10 -157.5331305 -0.204043E-05 0.483E-03 0.06 2.1 T 11 -157.5331315 -0.102717E-05 0.161E-03 0.06 6.2 T 12 -157.5331317 -0.197516E-06 0.677E-04 0.06 14.8 T 13 -157.5331317 0.312404E-07 0.877E-04 0.06 11.5 T SCC iter. ... 0 min, 0.242 sec gradient ... 0 min, 0.037 sec * total energy : -155.5105166 Eh change -0.3413553E-03 Eh gradient norm : 0.0102852 Eh/α predicted -0.3377374E-03 ( -1.06%) displ. norm : 0.6231103 α lambda -0.5062695E-03 maximum displ.: 0.3236790 α in ANC's #5, #9, #10, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -157.5271392 -0.157527E+03 0.175E-01 0.05 0.0 T 2 -157.4970757 0.300635E-01 0.498E-01 0.20 1.0 T 3 -157.5260532 -0.289775E-01 0.229E-01 0.05 1.0 T 4 -157.5283961 -0.234288E-02 0.101E-01 0.06 1.0 T 5 -157.5267379 0.165816E-02 0.165E-01 0.05 1.0 T 6 -157.5297038 -0.296584E-02 0.450E-02 0.05 1.0 T 7 -157.5296976 0.622163E-05 0.278E-02 0.05 1.0 T 8 -157.5296541 0.434382E-04 0.249E-02 0.05 1.0 T 9 -157.5297543 -0.100184E-03 0.607E-03 0.05 1.7 T 10 -157.5297597 -0.542278E-05 0.262E-03 0.05 3.8 T 11 -157.5297591 0.609331E-06 0.380E-03 0.05 2.6 T 12 -157.5297599 -0.799454E-06 0.559E-04 0.05 18.0 T 13 -157.5297598 0.116796E-06 0.121E-03 0.05 8.3 T 14 -157.5297599 -0.118914E-06 0.274E-04 0.05 36.6 T SCC iter. ... 0 min, 0.260 sec gradient ... 0 min, 0.036 sec * total energy : -155.5109184 Eh change -0.4017577E-03 Eh gradient norm : 0.0086983 Eh/α predicted -0.3514217E-03 ( -12.53%) displ. norm : 0.5755435 α lambda -0.6087861E-03 maximum displ.: 0.2786064 α in ANC's #5, #9, #3, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -157.5310952 -0.157531E+03 0.144E-01 0.04 0.0 T 2 -157.4936636 0.374316E-01 0.522E-01 0.24 1.0 T 3 -157.5299688 -0.363052E-01 0.296E-01 0.05 1.0 T 4 -157.5328785 -0.290965E-02 0.647E-02 0.04 1.0 T 5 -157.5304989 0.237957E-02 0.127E-01 0.04 1.0 T 6 -157.5320257 -0.152674E-02 0.128E-01 0.03 1.0 T 7 -157.5329684 -0.942731E-03 0.342E-02 0.04 1.0 T 8 -157.5330641 -0.956487E-04 0.241E-02 0.04 1.0 T 9 -157.5330764 -0.123723E-04 0.899E-03 0.04 1.1 T 10 -157.5330865 -0.100515E-04 0.729E-03 0.04 1.4 T 11 -157.5330890 -0.255203E-05 0.311E-03 0.04 3.2 T 12 -157.5330890 0.147482E-07 0.310E-03 0.04 3.2 T 13 -157.5330892 -0.198093E-06 0.114E-03 0.04 8.8 T 14 -157.5330894 -0.186695E-06 0.223E-04 0.04 45.0 T 15 -157.5330894 0.619303E-08 0.324E-04 0.04 31.1 T SCC iter. ... 0 min, 0.290 sec gradient ... 0 min, 0.036 sec * total energy : -155.5113811 Eh change -0.4626689E-03 Eh gradient norm : 0.0089772 Eh/α predicted -0.4052239E-03 ( -12.42%) displ. norm : 0.6992102 α lambda -0.6415366E-03 maximum displ.: 0.3577946 α in ANC's #5, #9, #3, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -157.5234015 -0.157523E+03 0.233E-01 0.05 0.0 T 2 -157.4747048 0.486967E-01 0.634E-01 0.27 1.0 T 3 -157.5066238 -0.319190E-01 0.572E-01 0.04 1.0 T 4 -157.5259936 -0.193697E-01 0.200E-01 0.04 1.0 T 5 -157.5244197 0.157383E-02 0.167E-01 0.02 1.0 T 6 -157.5241493 0.270450E-03 0.306E-01 0.03 1.0 T 7 -157.5263876 -0.223836E-02 0.148E-01 0.04 1.0 T 8 -157.5291545 -0.276686E-02 0.907E-02 0.02 1.0 T 9 -157.5290561 0.983865E-04 0.552E-02 0.02 1.0 T 10 -157.5294099 -0.353815E-03 0.142E-02 0.02 1.0 T 11 -157.5294295 -0.195908E-04 0.110E-02 0.02 1.0 T 12 -157.5294344 -0.483620E-05 0.952E-03 0.02 1.1 T 13 -157.5294356 -0.124688E-05 0.332E-03 0.02 3.0 T 14 -157.5294367 -0.105821E-05 0.208E-03 0.02 4.8 T 15 -157.5294367 -0.770897E-07 0.756E-04 0.02 13.3 T 16 -157.5294368 -0.325441E-07 0.533E-04 0.02 18.8 T SCC iter. ... 0 min, 0.311 sec gradient ... 0 min, 0.038 sec * total energy : -155.5119097 Eh change -0.5286560E-03 Eh gradient norm : 0.0117138 Eh/α predicted -0.4775915E-03 ( -9.66%) displ. norm : 0.6024094 α lambda -0.9392842E-03 maximum displ.: 0.3114093 α in ANC's #3, #9, #5, ... * RMSD in coord.: 1.0708436 α energy gain -0.1380269E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.8824284186761098E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010224 0.010279 0.010311 0.010532 0.010628 0.010908 0.011003 0.011130 0.011465 0.011535 0.011770 Highest eigenvalues 2.236590 2.260178 2.264227 2.281527 2.284338 2.292022 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -157.5364139 -0.157536E+03 0.137E-01 0.02 0.0 T 2 -157.4895033 0.469106E-01 0.713E-01 0.14 1.0 T 3 -157.5357119 -0.462086E-01 0.196E-01 0.02 1.0 T 4 -157.5285584 0.715350E-02 0.250E-01 0.07 1.0 T 5 -157.5337815 -0.522308E-02 0.165E-01 0.01 1.0 T 6 -157.5365309 -0.274943E-02 0.885E-02 0.02 1.0 T 7 -157.5371852 -0.654266E-03 0.631E-02 0.01 1.0 T 8 -157.5372675 -0.822863E-04 0.292E-02 0.01 1.0 T 9 -157.5373291 -0.616614E-04 0.170E-02 0.01 1.0 T 10 -157.5373726 -0.434177E-04 0.522E-03 0.01 1.9 T 11 -157.5373756 -0.303654E-05 0.304E-03 0.01 3.3 T 12 -157.5373755 0.536902E-07 0.256E-03 0.01 3.9 T 13 -157.5373758 -0.240584E-06 0.745E-04 0.01 13.5 T 14 -157.5373757 0.559722E-07 0.118E-03 0.01 8.5 T 15 -157.5373758 -0.519775E-07 0.438E-04 0.01 22.9 T SCC iter. ... 0 min, 0.237 sec gradient ... 0 min, 0.035 sec * total energy : -155.5125109 Eh change -0.6012252E-03 Eh gradient norm : 0.0171193 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.1636685 α lambda -0.7417285E-03 maximum displ.: 0.0652191 α in ANC's #3, #19, #2, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -157.5367489 -0.157537E+03 0.566E-02 0.03 0.0 T 2 -157.5247381 0.120109E-01 0.311E-01 0.06 1.0 T 3 -157.5365753 -0.118372E-01 0.565E-02 0.03 1.0 T 4 -157.5364786 0.967013E-04 0.568E-02 0.02 1.0 T 5 -157.5367111 -0.232546E-03 0.455E-02 0.03 1.0 T 6 -157.5368543 -0.143137E-03 0.312E-02 0.02 1.0 T 7 -157.5368715 -0.171948E-04 0.190E-02 0.02 1.0 T 8 -157.5369123 -0.408369E-04 0.294E-03 0.02 3.4 T 9 -157.5369119 0.424082E-06 0.299E-03 0.02 3.4 T 10 -157.5369126 -0.706273E-06 0.578E-04 0.02 17.4 T 11 -157.5369126 -0.416921E-08 0.520E-04 0.02 19.3 T SCC iter. ... 0 min, 0.149 sec gradient ... 0 min, 0.035 sec * total energy : -155.5131081 Eh change -0.5971634E-03 Eh gradient norm : 0.0087849 Eh/α predicted -0.3808124E-03 ( -36.23%) displ. norm : 0.4230145 α lambda -0.1100061E-02 maximum displ.: 0.1962840 α in ANC's #3, #2, #19, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -157.5339169 -0.157534E+03 0.122E-01 0.06 0.0 T 2 -157.4859582 0.479587E-01 0.758E-01 0.12 1.0 T 3 -157.5285013 -0.425431E-01 0.242E-01 0.06 1.0 T 4 -157.5322153 -0.371394E-02 0.156E-01 0.07 1.0 T 5 -157.5343848 -0.216950E-02 0.932E-02 0.05 1.0 T 6 -157.5336829 0.701899E-03 0.101E-01 0.05 1.0 T 7 -157.5348492 -0.116635E-02 0.296E-02 0.05 1.0 T 8 -157.5349430 -0.937968E-04 0.116E-02 0.05 1.0 T 9 -157.5349379 0.515397E-05 0.783E-03 0.05 1.3 T 10 -157.5349435 -0.563053E-05 0.434E-03 0.05 2.3 T 11 -157.5349443 -0.836224E-06 0.174E-03 0.05 5.8 T 12 -157.5349443 0.795316E-07 0.204E-03 0.05 4.9 T 13 -157.5349446 -0.289567E-06 0.552E-04 0.05 18.2 T 14 -157.5349446 -0.121869E-07 0.336E-04 0.05 29.9 T SCC iter. ... 0 min, 0.266 sec gradient ... 0 min, 0.038 sec * total energy : -155.5139343 Eh change -0.8261573E-03 Eh gradient norm : 0.0100833 Eh/α predicted -0.6485077E-03 ( -21.50%) displ. norm : 0.5599679 α lambda -0.1004919E-02 maximum displ.: 0.2834479 α in ANC's #3, #2, #19, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -157.5307621 -0.157531E+03 0.146E-01 0.12 0.0 T 2 -157.4911026 0.396595E-01 0.582E-01 0.15 1.0 T 3 -157.5282969 -0.371943E-01 0.277E-01 0.08 1.0 T 4 -157.5314638 -0.316689E-02 0.100E-01 0.11 1.0 T 5 -157.5320080 -0.544226E-03 0.987E-02 0.11 1.0 T 6 -157.5321066 -0.985807E-04 0.546E-02 0.10 1.0 T 7 -157.5323909 -0.284304E-03 0.252E-02 0.11 1.0 T 8 -157.5324344 -0.435021E-04 0.696E-03 0.10 1.4 T 9 -157.5324359 -0.146633E-05 0.406E-03 0.10 2.5 T 10 -157.5324367 -0.838671E-06 0.359E-03 0.10 2.8 T 11 -157.5324365 0.260388E-06 0.248E-03 0.10 4.0 T 12 -157.5324370 -0.545467E-06 0.143E-03 0.10 7.0 T 13 -157.5324372 -0.202860E-06 0.239E-04 0.10 42.1 T 14 -157.5324372 0.885626E-08 0.387E-04 0.10 26.0 T SCC iter. ... 0 min, 0.277 sec gradient ... 0 min, 0.036 sec * total energy : -155.5148449 Eh change -0.9106227E-03 Eh gradient norm : 0.0190705 Eh/α predicted -0.6601635E-03 ( -27.50%) displ. norm : 0.7691319 α lambda -0.1549131E-02 maximum displ.: 0.4023283 α in ANC's #3, #2, #5, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -157.5270048 -0.157527E+03 0.183E-01 0.19 0.0 T 2 -157.5004210 0.265838E-01 0.471E-01 0.18 1.0 T 3 -157.5275806 -0.271596E-01 0.163E-01 0.13 1.0 T 4 -157.5271188 0.461801E-03 0.257E-01 0.16 1.0 T 5 -157.5290015 -0.188270E-02 0.795E-02 0.18 1.0 T 6 -157.5291241 -0.122537E-03 0.447E-02 0.17 1.0 T 7 -157.5291729 -0.488714E-04 0.323E-02 0.15 1.0 T 8 -157.5292160 -0.430378E-04 0.128E-02 0.16 1.0 T 9 -157.5292221 -0.615564E-05 0.470E-03 0.16 2.1 T 10 -157.5292223 -0.147094E-06 0.536E-03 0.16 1.9 T 11 -157.5292232 -0.901704E-06 0.269E-03 0.16 3.7 T 12 -157.5292234 -0.257454E-06 0.135E-03 0.16 7.4 T 13 -157.5292235 -0.795528E-07 0.346E-04 0.16 29.1 T 14 -157.5292235 0.150575E-08 0.283E-04 0.16 35.5 T SCC iter. ... 0 min, 0.279 sec gradient ... 0 min, 0.037 sec * total energy : -155.5162614 Eh change -0.1416495E-02 Eh gradient norm : 0.0259526 Eh/α predicted -0.1232772E-02 ( -12.97%) displ. norm : 0.6692940 α lambda -0.1963377E-02 maximum displ.: 0.3644377 α in ANC's #3, #2, #5, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -157.5311254 -0.157531E+03 0.179E-01 0.21 0.0 T 2 -157.5153220 0.158034E-01 0.582E-01 0.18 1.0 T 3 -157.5324112 -0.170892E-01 0.945E-02 0.18 1.0 T 4 -157.5313757 0.103546E-02 0.202E-01 0.20 1.0 T 5 -157.5315039 -0.128223E-03 0.103E-01 0.19 1.0 T 6 -157.5327344 -0.123043E-02 0.280E-02 0.19 1.0 T 7 -157.5327269 0.749036E-05 0.313E-02 0.19 1.0 T 8 -157.5327585 -0.316150E-04 0.801E-03 0.19 1.3 T 9 -157.5327601 -0.156683E-05 0.391E-03 0.19 2.6 T 10 -157.5327599 0.199916E-06 0.359E-03 0.19 2.8 T 11 -157.5327601 -0.291234E-06 0.197E-03 0.19 5.1 T 12 -157.5327602 -0.433963E-07 0.113E-03 0.19 8.9 T 13 -157.5327602 0.654290E-08 0.140E-03 0.19 7.2 T 14 -157.5327602 -0.392870E-07 0.931E-04 0.19 10.8 T 15 -157.5327603 -0.312472E-07 0.993E-05 0.19 101.2 T SCC iter. ... 0 min, 0.277 sec gradient ... 0 min, 0.038 sec * total energy : -155.5179876 Eh change -0.1726182E-02 Eh gradient norm : 0.0249801 Eh/α predicted -0.1421446E-02 ( -17.65%) displ. norm : 0.5695213 α lambda -0.2580210E-02 maximum displ.: 0.3240188 α in ANC's #3, #2, #5, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -157.5481764 -0.157548E+03 0.146E-01 0.21 0.0 T 2 -157.5395207 0.865560E-02 0.511E-01 0.20 1.0 T 3 -157.5488973 -0.937653E-02 0.733E-02 0.22 1.0 T 4 -157.5484423 0.454939E-03 0.924E-02 0.22 1.0 T 5 -157.5489994 -0.557073E-03 0.472E-02 0.21 1.0 T 6 -157.5489067 0.927277E-04 0.671E-02 0.21 1.0 T 7 -157.5491383 -0.231601E-03 0.247E-02 0.21 1.0 T 8 -157.5491447 -0.639537E-05 0.141E-02 0.21 1.0 T 9 -157.5491503 -0.563121E-05 0.589E-03 0.21 1.7 T 10 -157.5491505 -0.180113E-06 0.411E-03 0.21 2.4 T 11 -157.5491506 -0.574289E-07 0.402E-03 0.21 2.5 T 12 -157.5491510 -0.425884E-06 0.875E-04 0.21 11.5 T 13 -157.5491510 0.841609E-08 0.797E-04 0.21 12.6 T SCC iter. ... 0 min, 0.244 sec gradient ... 0 min, 0.038 sec * total energy : -155.5198792 Eh change -0.1891654E-02 Eh gradient norm : 0.0210546 Eh/α predicted -0.1708558E-02 ( -9.68%) displ. norm : 0.7068471 α lambda -0.1976723E-02 maximum displ.: 0.3850367 α in ANC's #3, #2, #14, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -157.5446056 -0.157545E+03 0.263E-01 0.25 0.0 T 2 -157.5253992 0.192064E-01 0.914E-01 0.19 1.0 T 3 -157.5432857 -0.178865E-01 0.327E-01 0.23 1.0 T 4 -157.5456679 -0.238224E-02 0.221E-01 0.25 1.0 T 5 -157.5456991 -0.311547E-04 0.175E-01 0.25 1.0 T 6 -157.5472627 -0.156365E-02 0.341E-02 0.24 1.0 T 7 -157.5472265 0.361839E-04 0.507E-02 0.24 1.0 T 8 -157.5473081 -0.815800E-04 0.285E-02 0.24 1.0 T 9 -157.5473208 -0.126610E-04 0.217E-02 0.24 1.0 T 10 -157.5473268 -0.599930E-05 0.152E-02 0.24 1.0 T 11 -157.5473326 -0.578673E-05 0.685E-03 0.24 1.5 T 12 -157.5473336 -0.996400E-06 0.263E-03 0.24 3.8 T 13 -157.5473337 -0.143059E-06 0.627E-04 0.24 16.0 T 14 -157.5473337 0.469464E-08 0.827E-04 0.24 12.2 T SCC iter. ... 0 min, 0.279 sec gradient ... 0 min, 0.041 sec * total energy : -155.5215071 Eh change -0.1627849E-02 Eh gradient norm : 0.0197697 Eh/α predicted -0.1482227E-02 ( -8.95%) displ. norm : 0.5792194 α lambda -0.1802390E-02 maximum displ.: 0.3210557 α in ANC's #3, #2, #5, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -157.5497223 -0.157550E+03 0.176E-01 0.24 0.0 T 2 -157.5362652 0.134571E-01 0.741E-01 0.22 1.0 T 3 -157.5488104 -0.125452E-01 0.217E-01 0.25 1.0 T 4 -157.5449625 0.384795E-02 0.433E-01 0.26 1.0 T 5 -157.5481522 -0.318971E-02 0.266E-01 0.25 1.0 T 6 -157.5504677 -0.231555E-02 0.108E-01 0.24 1.0 T 7 -157.5506871 -0.219418E-03 0.522E-02 0.25 1.0 T 8 -157.5507910 -0.103875E-03 0.266E-02 0.25 1.0 T 9 -157.5507907 0.303925E-06 0.255E-02 0.25 1.0 T 10 -157.5508086 -0.178583E-04 0.359E-03 0.25 2.8 T 11 -157.5508092 -0.600086E-06 0.120E-03 0.25 8.3 T 12 -157.5508093 -0.125510E-06 0.471E-04 0.25 21.3 T 13 -157.5508093 -0.904885E-08 0.622E-04 0.25 16.2 T SCC iter. ... 0 min, 0.172 sec gradient ... 0 min, 0.035 sec * total energy : -155.5228447 Eh change -0.1337627E-02 Eh gradient norm : 0.0149881 Eh/α predicted -0.1203553E-02 ( -10.02%) displ. norm : 0.4768211 α lambda -0.1078652E-02 maximum displ.: 0.2847272 α in ANC's #2, #3, #5, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -157.5484879 -0.157548E+03 0.880E-02 0.25 0.0 T 2 -157.5436297 0.485822E-02 0.421E-01 0.25 1.0 T 3 -157.5485700 -0.494037E-02 0.870E-02 0.26 1.0 T 4 -157.5485959 -0.258866E-04 0.623E-02 0.26 1.0 T 5 -157.5485664 0.295442E-04 0.434E-02 0.25 1.0 T 6 -157.5484276 0.138756E-03 0.787E-02 0.25 1.0 T 7 -157.5486570 -0.229415E-03 0.533E-03 0.26 1.9 T 8 -157.5486477 0.933818E-05 0.169E-02 0.26 1.0 T 9 -157.5486571 -0.943544E-05 0.351E-03 0.26 2.9 T 10 -157.5486572 -0.974259E-07 0.276E-03 0.26 3.6 T 11 -157.5486574 -0.203649E-06 0.211E-03 0.26 4.8 T 12 -157.5486576 -0.145623E-06 0.171E-04 0.26 58.8 T 13 -157.5486575 0.196263E-07 0.759E-04 0.26 13.2 T SCC iter. ... 0 min, 0.168 sec gradient ... 0 min, 0.035 sec * total energy : -155.5236405 Eh change -0.7958450E-03 Eh gradient norm : 0.0104392 Eh/α predicted -0.6619491E-03 ( -16.82%) displ. norm : 0.3788259 α lambda -0.6935528E-03 maximum displ.: 0.2272533 α in ANC's #2, #3, #16, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -157.5500690 -0.157550E+03 0.777E-02 0.25 0.0 T 2 -157.5494032 0.665847E-03 0.166E-01 0.26 1.0 T 3 -157.5500586 -0.655461E-03 0.762E-02 0.25 1.0 T 4 -157.5489424 0.111627E-02 0.211E-01 0.25 1.0 T 5 -157.5498598 -0.917394E-03 0.912E-02 0.25 1.0 T 6 -157.5501499 -0.290126E-03 0.448E-02 0.25 1.0 T 7 -157.5502085 -0.586201E-04 0.227E-02 0.25 1.0 T 8 -157.5502208 -0.122617E-04 0.163E-02 0.25 1.0 T 9 -157.5502304 -0.958352E-05 0.278E-03 0.25 3.6 T 10 -157.5502306 -0.200482E-06 0.832E-04 0.25 12.1 T 11 -157.5502305 0.403562E-07 0.118E-03 0.25 8.5 T 12 -157.5502306 -0.448596E-07 0.559E-04 0.25 18.0 T SCC iter. ... 0 min, 0.231 sec gradient ... 0 min, 0.037 sec * total energy : -155.5241381 Eh change -0.4975582E-03 Eh gradient norm : 0.0092428 Eh/α predicted -0.3965422E-03 ( -20.30%) displ. norm : 0.3688043 α lambda -0.4842401E-03 maximum displ.: 0.2249998 α in ANC's #2, #3, #10, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -157.5494933 -0.157549E+03 0.720E-02 0.26 0.0 T 2 -157.5430510 0.644228E-02 0.501E-01 0.27 1.0 T 3 -157.5490074 -0.595641E-02 0.143E-01 0.26 1.0 T 4 -157.5496397 -0.632301E-03 0.293E-02 0.26 1.0 T 5 -157.5495877 0.519983E-04 0.363E-02 0.26 1.0 T 6 -157.5496356 -0.478416E-04 0.153E-02 0.26 1.0 T 7 -157.5496465 -0.109549E-04 0.376E-03 0.26 2.7 T 8 -157.5496398 0.674793E-05 0.150E-02 0.26 1.0 T 9 -157.5496478 -0.800167E-05 0.300E-03 0.26 3.3 T 10 -157.5496480 -0.198947E-06 0.158E-03 0.26 6.4 T 11 -157.5496478 0.238967E-06 0.299E-03 0.26 3.4 T 12 -157.5496481 -0.333978E-06 0.362E-04 0.26 27.7 T 13 -157.5496481 0.212989E-08 0.409E-04 0.26 24.6 T SCC iter. ... 0 min, 0.202 sec gradient ... 0 min, 0.039 sec * total energy : -155.5245010 Eh change -0.3629518E-03 Eh gradient norm : 0.0076517 Eh/α predicted -0.2750531E-03 ( -24.22%) displ. norm : 0.4030118 α lambda -0.4635869E-03 maximum displ.: 0.2097952 α in ANC's #2, #10, #3, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -157.5517310 -0.157552E+03 0.120E-01 0.26 0.0 T 2 -157.5169042 0.348268E-01 0.116E+00 0.25 1.0 T 3 -157.5507526 -0.338484E-01 0.202E-01 0.26 1.0 T 4 -157.5520427 -0.129012E-02 0.405E-02 0.27 1.0 T 5 -157.5517131 0.329628E-03 0.920E-02 0.27 1.0 T 6 -157.5520451 -0.331963E-03 0.159E-02 0.27 1.0 T 7 -157.5520363 0.871660E-05 0.228E-02 0.27 1.0 T 8 -157.5520485 -0.121595E-04 0.191E-02 0.27 1.0 T 9 -157.5520603 -0.117989E-04 0.640E-03 0.27 1.6 T 10 -157.5520617 -0.135182E-05 0.147E-03 0.27 6.8 T 11 -157.5520616 0.694625E-07 0.205E-03 0.27 4.9 T 12 -157.5520617 -0.137301E-06 0.590E-04 0.27 17.0 T 13 -157.5520617 -0.323348E-08 0.510E-04 0.27 19.7 T SCC iter. ... 0 min, 0.238 sec gradient ... 0 min, 0.036 sec * total energy : -155.5248515 Eh change -0.3504990E-03 Eh gradient norm : 0.0086650 Eh/α predicted -0.2694440E-03 ( -23.13%) displ. norm : 0.4237610 α lambda -0.4181921E-03 maximum displ.: 0.2116305 α in ANC's #2, #10, #3, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -157.5516326 -0.157552E+03 0.953E-02 0.27 0.0 T 2 -157.5406557 0.109769E-01 0.686E-01 0.28 1.0 T 3 -157.5506795 -0.100238E-01 0.185E-01 0.28 1.0 T 4 -157.5517438 -0.106431E-02 0.583E-02 0.28 1.0 T 5 -157.5515608 0.183047E-03 0.811E-02 0.28 1.0 T 6 -157.5517503 -0.189544E-03 0.411E-02 0.28 1.0 T 7 -157.5517965 -0.461686E-04 0.145E-02 0.28 1.0 T 8 -157.5517898 0.664234E-05 0.241E-02 0.28 1.0 T 9 -157.5518086 -0.187253E-04 0.555E-03 0.28 1.8 T 10 -157.5518094 -0.849492E-06 0.264E-03 0.28 3.8 T 11 -157.5518092 0.222408E-06 0.371E-03 0.28 2.7 T 12 -157.5518096 -0.438561E-06 0.112E-03 0.28 8.9 T 13 -157.5518097 -0.332224E-07 0.526E-04 0.28 19.1 T 14 -157.5518097 -0.932673E-08 0.204E-04 0.28 49.4 T SCC iter. ... 0 min, 0.251 sec gradient ... 0 min, 0.037 sec * total energy : -155.5251648 Eh change -0.3132286E-03 Eh gradient norm : 0.0080558 Eh/α predicted -0.2466471E-03 ( -21.26%) displ. norm : 0.3792859 α lambda -0.3287536E-03 maximum displ.: 0.1686909 α in ANC's #10, #7, #2, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -157.5518478 -0.157552E+03 0.106E-01 0.28 0.0 T 2 -157.5265753 0.252725E-01 0.102E+00 0.27 1.0 T 3 -157.5514408 -0.248655E-01 0.140E-01 0.28 1.0 T 4 -157.5519130 -0.472163E-03 0.751E-02 0.28 1.0 T 5 -157.5517867 0.126335E-03 0.793E-02 0.28 1.0 T 6 -157.5519552 -0.168586E-03 0.477E-02 0.28 1.0 T 7 -157.5520202 -0.649253E-04 0.124E-02 0.28 1.0 T 8 -157.5520082 0.120039E-04 0.242E-02 0.28 1.0 T 9 -157.5520283 -0.201470E-04 0.298E-03 0.28 3.4 T 10 -157.5520285 -0.199562E-06 0.151E-03 0.28 6.7 T 11 -157.5520284 0.129777E-06 0.285E-03 0.28 3.5 T 12 -157.5520286 -0.239347E-06 0.916E-04 0.28 11.0 T 13 -157.5520287 -0.266548E-07 0.353E-04 0.28 28.5 T SCC iter. ... 0 min, 0.238 sec gradient ... 0 min, 0.037 sec * total energy : -155.5254057 Eh change -0.2408923E-03 Eh gradient norm : 0.0064046 Eh/α predicted -0.1880342E-03 ( -21.94%) displ. norm : 0.3248242 α lambda -0.2350252E-03 maximum displ.: 0.1308932 α in ANC's #7, #10, #20, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -157.5509195 -0.157551E+03 0.755E-02 0.28 0.0 T 2 -157.5484233 0.249620E-02 0.367E-01 0.30 1.0 T 3 -157.5502433 -0.182007E-02 0.149E-01 0.29 1.0 T 4 -157.5501324 0.110939E-03 0.169E-01 0.29 1.0 T 5 -157.5509938 -0.861367E-03 0.292E-02 0.29 1.0 T 6 -157.5507423 0.251436E-03 0.955E-02 0.29 1.0 T 7 -157.5510275 -0.285140E-03 0.104E-02 0.29 1.0 T 8 -157.5510151 0.123255E-04 0.229E-02 0.29 1.0 T 9 -157.5510324 -0.172867E-04 0.286E-03 0.29 3.5 T 10 -157.5510325 -0.110860E-06 0.233E-03 0.29 4.3 T 11 -157.5510326 -0.587732E-07 0.231E-03 0.29 4.4 T 12 -157.5510327 -0.145676E-06 0.801E-04 0.29 12.5 T 13 -157.5510327 0.236827E-08 0.841E-04 0.29 11.9 T SCC iter. ... 0 min, 0.238 sec gradient ... 0 min, 0.037 sec * total energy : -155.5255775 Eh change -0.1718442E-03 Eh gradient norm : 0.0052388 Eh/α predicted -0.1299144E-03 ( -24.40%) displ. norm : 0.2443853 α lambda -0.1628341E-03 maximum displ.: 0.1037116 α in ANC's #4, #7, #8, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -157.5508845 -0.157551E+03 0.593E-02 0.28 0.0 T 2 -157.5483451 0.253940E-02 0.346E-01 0.30 1.0 T 3 -157.5505247 -0.217958E-02 0.106E-01 0.29 1.0 T 4 -157.5506331 -0.108440E-03 0.105E-01 0.29 1.0 T 5 -157.5508984 -0.265231E-03 0.351E-02 0.29 1.0 T 6 -157.5507216 0.176743E-03 0.875E-02 0.29 1.0 T 7 -157.5509575 -0.235825E-03 0.143E-02 0.29 1.0 T 8 -157.5509599 -0.246176E-05 0.142E-02 0.29 1.0 T 9 -157.5509665 -0.655425E-05 0.384E-03 0.29 2.6 T 10 -157.5509669 -0.428467E-06 0.141E-03 0.29 7.1 T 11 -157.5509669 0.114035E-07 0.147E-03 0.29 6.9 T 12 -157.5509670 -0.626771E-07 0.504E-04 0.29 20.0 T 13 -157.5509670 -0.123876E-08 0.442E-04 0.29 22.7 T SCC iter. ... 0 min, 0.266 sec gradient ... 0 min, 0.040 sec * total energy : -155.5256705 Eh change -0.9299208E-04 Eh gradient norm : 0.0046382 Eh/α predicted -0.8628293E-04 ( -7.21%) displ. norm : 0.1150624 α lambda -0.1013979E-03 maximum displ.: 0.0659208 α in ANC's #4, #8, #5, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -157.5518099 -0.157552E+03 0.281E-02 0.29 0.0 T 2 -157.5511535 0.656394E-03 0.154E-01 0.29 1.0 T 3 -157.5517340 -0.580528E-03 0.563E-02 0.29 1.0 T 4 -157.5518195 -0.855363E-04 0.169E-02 0.29 1.0 T 5 -157.5518274 -0.783185E-05 0.127E-02 0.29 1.0 T 6 -157.5518264 0.100802E-05 0.140E-02 0.29 1.0 T 7 -157.5518332 -0.687230E-05 0.140E-03 0.29 7.2 T 8 -157.5518330 0.252578E-06 0.320E-03 0.29 3.1 T 9 -157.5518333 -0.280487E-06 0.143E-03 0.29 7.0 T 10 -157.5518333 -0.134763E-07 0.130E-03 0.29 7.7 T 11 -157.5518333 -0.281549E-07 0.862E-04 0.29 11.7 T 12 -157.5518333 -0.257535E-07 0.679E-05 0.29 147.9 T SCC iter. ... 0 min, 0.202 sec gradient ... 0 min, 0.034 sec * total energy : -155.5257499 Eh change -0.7939486E-04 Eh gradient norm : 0.0038526 Eh/α predicted -0.5137059E-04 ( -35.30%) displ. norm : 0.1897917 α lambda -0.1347770E-03 maximum displ.: 0.1144373 α in ANC's #4, #8, #5, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -157.5513617 -0.157551E+03 0.424E-02 0.29 0.0 T 2 -157.5506405 0.721200E-03 0.166E-01 0.30 1.0 T 3 -157.5511347 -0.494237E-03 0.108E-01 0.30 1.0 T 4 -157.5513778 -0.243031E-03 0.297E-02 0.30 1.0 T 5 -157.5513824 -0.463871E-05 0.167E-02 0.29 1.0 T 6 -157.5513499 0.325132E-04 0.362E-02 0.29 1.0 T 7 -157.5513896 -0.397616E-04 0.506E-03 0.30 2.0 T 8 -157.5513878 0.188499E-05 0.984E-03 0.30 1.0 T 9 -157.5513910 -0.320138E-05 0.213E-03 0.30 4.7 T 10 -157.5513907 0.254070E-06 0.341E-03 0.30 3.0 T 11 -157.5513910 -0.346201E-06 0.145E-03 0.30 6.9 T 12 -157.5513911 -0.623920E-07 0.491E-04 0.30 20.5 T 13 -157.5513911 -0.346807E-08 0.325E-04 0.30 30.9 T SCC iter. ... 0 min, 0.217 sec gradient ... 0 min, 0.038 sec * total energy : -155.5258516 Eh change -0.1017430E-03 Eh gradient norm : 0.0041639 Eh/α predicted -0.6981594E-04 ( -31.38%) displ. norm : 0.2242246 α lambda -0.1163798E-03 maximum displ.: 0.1430876 α in ANC's #4, #8, #5, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -157.5519376 -0.157552E+03 0.471E-02 0.29 0.0 T 2 -157.5518832 0.543861E-04 0.847E-02 0.30 1.0 T 3 -157.5519591 -0.758723E-04 0.241E-02 0.30 1.0 T 4 -157.5519253 0.337707E-04 0.313E-02 0.30 1.0 T 5 -157.5518896 0.357085E-04 0.516E-02 0.30 1.0 T 6 -157.5519313 -0.416873E-04 0.283E-02 0.30 1.0 T 7 -157.5519611 -0.298847E-04 0.279E-03 0.30 3.6 T 8 -157.5519598 0.135690E-05 0.737E-03 0.30 1.4 T 9 -157.5519616 -0.182568E-05 0.819E-04 0.30 12.3 T 10 -157.5519614 0.171841E-06 0.231E-03 0.30 4.3 T 11 -157.5519615 -0.104011E-06 0.170E-03 0.30 5.9 T 12 -157.5519616 -0.920749E-07 0.329E-04 0.30 30.5 T 13 -157.5519616 -0.177548E-08 0.197E-04 0.30 51.0 T SCC iter. ... 0 min, 0.167 sec gradient ... 0 min, 0.035 sec * total energy : -155.5259430 Eh change -0.9140035E-04 Eh gradient norm : 0.0047728 Eh/α predicted -0.6111590E-04 ( -33.13%) displ. norm : 0.2748582 α lambda -0.1185338E-03 maximum displ.: 0.1681351 α in ANC's #4, #8, #1, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -157.5512817 -0.157551E+03 0.611E-02 0.30 0.0 T 2 -157.5509631 0.318523E-03 0.166E-01 0.31 1.0 T 3 -157.5506651 0.298040E-03 0.161E-01 0.30 1.0 T 4 -157.5512264 -0.561322E-03 0.637E-02 0.31 1.0 T 5 -157.5512929 -0.664959E-04 0.260E-02 0.30 1.0 T 6 -157.5512874 0.548580E-05 0.260E-02 0.30 1.0 T 7 -157.5513144 -0.269672E-04 0.708E-03 0.31 1.4 T 8 -157.5513133 0.111001E-05 0.895E-03 0.30 1.1 T 9 -157.5513157 -0.244994E-05 0.292E-03 0.30 3.4 T 10 -157.5513159 -0.187022E-06 0.168E-03 0.30 6.0 T 11 -157.5513159 0.356767E-07 0.222E-03 0.30 4.5 T 12 -157.5513160 -0.150703E-06 0.323E-04 0.30 31.1 T 13 -157.5513160 -0.211799E-08 0.177E-04 0.30 56.9 T SCC iter. ... 0 min, 0.171 sec gradient ... 0 min, 0.035 sec * total energy : -155.5260374 Eh change -0.9435133E-04 Eh gradient norm : 0.0047799 Eh/α predicted -0.6374359E-04 ( -32.44%) displ. norm : 0.3055731 α lambda -0.1291755E-03 maximum displ.: 0.1972290 α in ANC's #4, #8, #1, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -157.5522288 -0.157552E+03 0.678E-02 0.30 0.0 T 2 -157.5520780 0.150716E-03 0.144E-01 0.31 1.0 T 3 -157.5520698 0.826078E-05 0.942E-02 0.31 1.0 T 4 -157.5517895 0.280316E-03 0.139E-01 0.31 1.0 T 5 -157.5522026 -0.413138E-03 0.437E-02 0.31 1.0 T 6 -157.5522530 -0.503906E-04 0.154E-02 0.31 1.0 T 7 -157.5522702 -0.172186E-04 0.788E-03 0.31 1.3 T 8 -157.5522718 -0.154960E-05 0.341E-03 0.31 2.9 T 9 -157.5522720 -0.284712E-06 0.165E-03 0.31 6.1 T 10 -157.5522721 -0.953400E-07 0.395E-04 0.31 25.5 T 11 -157.5522721 0.813861E-07 0.172E-03 0.31 5.8 T 12 -157.5522721 -0.808227E-07 0.571E-04 0.31 17.6 T SCC iter. ... 0 min, 0.154 sec gradient ... 0 min, 0.035 sec * total energy : -155.5261370 Eh change -0.9956838E-04 Eh gradient norm : 0.0034011 Eh/α predicted -0.7062170E-04 ( -29.07%) displ. norm : 0.3191671 α lambda -0.1117763E-03 maximum displ.: 0.2053375 α in ANC's #4, #8, #1, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -157.5519223 -0.157552E+03 0.773E-02 0.31 0.0 T 2 -157.5511167 0.805665E-03 0.235E-01 0.31 1.0 T 3 -157.5507058 0.410882E-03 0.231E-01 0.31 1.0 T 4 -157.5518856 -0.117979E-02 0.638E-02 0.31 1.0 T 5 -157.5517682 0.117347E-03 0.801E-02 0.31 1.0 T 6 -157.5519679 -0.199718E-03 0.123E-02 0.31 1.0 T 7 -157.5519640 0.397619E-05 0.179E-02 0.31 1.0 T 8 -157.5519736 -0.958790E-05 0.294E-03 0.31 3.4 T 9 -157.5519740 -0.451878E-06 0.202E-03 0.31 5.0 T 10 -157.5519733 0.683953E-06 0.517E-03 0.31 1.9 T 11 -157.5519742 -0.838150E-06 0.510E-04 0.31 19.7 T 12 -157.5519741 0.352475E-07 0.119E-03 0.31 8.4 T 13 -157.5519742 -0.490067E-07 0.120E-04 0.31 84.0 T SCC iter. ... 0 min, 0.192 sec gradient ... 0 min, 0.036 sec * total energy : -155.5262239 Eh change -0.8698577E-04 Eh gradient norm : 0.0030212 Eh/α predicted -0.6158015E-04 ( -29.21%) displ. norm : 0.2916240 α lambda -0.9939199E-04 maximum displ.: 0.1969983 α in ANC's #4, #8, #1, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -157.5526679 -0.157553E+03 0.712E-02 0.31 0.0 T 2 -157.5524506 0.217267E-03 0.166E-01 0.32 1.0 T 3 -157.5521531 0.297540E-03 0.145E-01 0.32 1.0 T 4 -157.5526584 -0.505317E-03 0.544E-02 0.32 1.0 T 5 -157.5524360 0.222446E-03 0.907E-02 0.31 1.0 T 6 -157.5526916 -0.255595E-03 0.200E-02 0.31 1.0 T 7 -157.5526978 -0.621961E-05 0.153E-02 0.32 1.0 T 8 -157.5527054 -0.760733E-05 0.203E-03 0.32 5.0 T 9 -157.5527056 -0.252470E-06 0.163E-03 0.32 6.1 T 10 -157.5527051 0.564540E-06 0.449E-03 0.32 2.2 T 11 -157.5527057 -0.666598E-06 0.527E-04 0.32 19.1 T 12 -157.5527057 0.211760E-07 0.104E-03 0.32 9.7 T 13 -157.5527058 -0.350663E-07 0.120E-04 0.32 83.9 T SCC iter. ... 0 min, 0.237 sec gradient ... 0 min, 0.038 sec * total energy : -155.5263042 Eh change -0.8024153E-04 Eh gradient norm : 0.0034154 Eh/α predicted -0.5392236E-04 ( -32.80%) displ. norm : 0.3509498 α lambda -0.1155263E-03 maximum displ.: 0.2374134 α in ANC's #4, #8, #1, ... * RMSD in coord.: 0.6696572 α energy gain -0.1439447E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.8729611896012526E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010189 0.010292 0.010516 0.010623 0.010915 0.011064 0.011224 0.011336 0.011484 0.011743 0.011909 Highest eigenvalues 2.259275 2.260796 2.264835 2.274908 2.280308 2.292457 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -157.5525667 -0.157553E+03 0.974E-02 0.31 0.0 T 2 -157.5514303 0.113647E-02 0.294E-01 0.32 1.0 T 3 -157.5493016 0.212863E-02 0.358E-01 0.32 1.0 T 4 -157.5526216 -0.331997E-02 0.376E-02 0.32 1.0 T 5 -157.5523066 0.315021E-03 0.102E-01 0.31 1.0 T 6 -157.5525925 -0.285900E-03 0.328E-02 0.32 1.0 T 7 -157.5526140 -0.215125E-04 0.182E-02 0.32 1.0 T 8 -157.5526252 -0.111767E-04 0.281E-03 0.32 3.6 T 9 -157.5526257 -0.482041E-06 0.261E-03 0.32 3.8 T 10 -157.5526251 0.552178E-06 0.492E-03 0.32 2.0 T 11 -157.5526259 -0.806599E-06 0.797E-04 0.32 12.6 T 12 -157.5526259 -0.190014E-07 0.566E-04 0.32 17.8 T SCC iter. ... 0 min, 0.227 sec gradient ... 0 min, 0.036 sec * total energy : -155.5263996 Eh change -0.9544904E-04 Eh gradient norm : 0.0043142 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0462607 α lambda -0.3228002E-04 maximum displ.: 0.0216516 α in ANC's #3, #5, #24, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -157.5532041 -0.157553E+03 0.178E-02 0.32 0.0 T 2 -157.5525417 0.662436E-03 0.158E-01 0.32 1.0 T 3 -157.5532067 -0.665009E-03 0.182E-02 0.32 1.0 T 4 -157.5532102 -0.344319E-05 0.823E-03 0.32 1.2 T 5 -157.5532055 0.469925E-05 0.130E-02 0.32 1.0 T 6 -157.5532079 -0.242891E-05 0.105E-02 0.32 1.0 T 7 -157.5532105 -0.258707E-05 0.341E-03 0.32 3.0 T 8 -157.5532105 -0.160003E-07 0.417E-03 0.32 2.4 T 9 -157.5532110 -0.531700E-06 0.337E-04 0.32 29.8 T 10 -157.5532110 0.561730E-07 0.147E-03 0.32 6.9 T 11 -157.5532110 -0.611227E-07 0.374E-04 0.32 26.9 T SCC iter. ... 0 min, 0.139 sec gradient ... 0 min, 0.035 sec * total energy : -155.5264404 Eh change -0.4080553E-04 Eh gradient norm : 0.0023975 Eh/α predicted -0.2435350E-04 ( -40.32%) displ. norm : 0.1557232 α lambda -0.1045728E-03 maximum displ.: 0.0724246 α in ANC's #3, #5, #24, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -157.5537538 -0.157554E+03 0.601E-02 0.32 0.0 T 2 -157.5500888 0.366502E-02 0.383E-01 0.31 1.0 T 3 -157.5536722 -0.358342E-02 0.107E-01 0.32 1.0 T 4 -157.5538003 -0.128083E-03 0.218E-02 0.32 1.0 T 5 -157.5537090 0.912680E-04 0.542E-02 0.32 1.0 T 6 -157.5537915 -0.824551E-04 0.214E-02 0.32 1.0 T 7 -157.5537975 -0.606671E-05 0.118E-02 0.32 1.0 T 8 -157.5537997 -0.217284E-05 0.111E-02 0.32 1.0 T 9 -157.5538034 -0.366122E-05 0.189E-03 0.32 5.3 T 10 -157.5538031 0.295654E-06 0.378E-03 0.32 2.7 T 11 -157.5538034 -0.367751E-06 0.131E-03 0.32 7.7 T 12 -157.5538035 -0.414815E-07 0.514E-04 0.32 19.6 T 13 -157.5538035 -0.828095E-08 0.950E-05 0.32 105.8 T SCC iter. ... 0 min, 0.253 sec gradient ... 0 min, 0.040 sec * total energy : -155.5265069 Eh change -0.6644935E-04 Eh gradient norm : 0.0024030 Eh/α predicted -0.5355506E-04 ( -19.40%) displ. norm : 0.1131422 α lambda -0.3901252E-04 maximum displ.: 0.0548495 α in ANC's #3, #5, #2, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -157.5535927 -0.157554E+03 0.426E-02 0.32 0.0 T 2 -157.5509435 0.264926E-02 0.327E-01 0.31 1.0 T 3 -157.5536013 -0.265783E-02 0.531E-02 0.32 1.0 T 4 -157.5536193 -0.180051E-04 0.165E-02 0.32 1.0 T 5 -157.5535955 0.237823E-04 0.304E-02 0.32 1.0 T 6 -157.5536211 -0.256357E-04 0.453E-03 0.32 2.2 T 7 -157.5536203 0.867259E-06 0.573E-03 0.32 1.8 T 8 -157.5536210 -0.697378E-06 0.457E-03 0.32 2.2 T 9 -157.5536216 -0.671120E-06 0.779E-04 0.32 12.9 T 10 -157.5536215 0.170853E-06 0.250E-03 0.32 4.0 T 11 -157.5536216 -0.166404E-06 0.109E-03 0.32 9.2 T 12 -157.5536217 -0.340532E-07 0.136E-04 0.32 73.8 T SCC iter. ... 0 min, 0.201 sec gradient ... 0 min, 0.034 sec * total energy : -155.5265374 Eh change -0.3051512E-04 Eh gradient norm : 0.0032343 Eh/α predicted -0.1975661E-04 ( -35.26%) displ. norm : 0.1813905 α lambda -0.5668129E-04 maximum displ.: 0.0862052 α in ANC's #3, #5, #2, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -157.5530840 -0.157553E+03 0.752E-02 0.32 0.0 T 2 -157.5480624 0.502161E-02 0.466E-01 0.31 1.0 T 3 -157.5528529 -0.479050E-02 0.144E-01 0.32 1.0 T 4 -157.5531254 -0.272580E-03 0.367E-02 0.32 1.0 T 5 -157.5530374 0.880604E-04 0.646E-02 0.32 1.0 T 6 -157.5531447 -0.107314E-03 0.155E-02 0.32 1.0 T 7 -157.5531362 0.850089E-05 0.214E-02 0.32 1.0 T 8 -157.5531504 -0.141791E-04 0.575E-03 0.32 1.7 T 9 -157.5531514 -0.984508E-06 0.240E-03 0.32 4.2 T 10 -157.5531515 -0.163793E-06 0.505E-04 0.32 19.9 T 11 -157.5531515 0.175611E-07 0.974E-04 0.32 10.3 T SCC iter. ... 0 min, 0.195 sec gradient ... 0 min, 0.036 sec * total energy : -155.5265808 Eh change -0.4341819E-04 Eh gradient norm : 0.0031532 Eh/α predicted -0.2927509E-04 ( -32.57%) displ. norm : 0.2048518 α lambda -0.5535872E-04 maximum displ.: 0.0993276 α in ANC's #3, #4, #2, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -157.5526051 -0.157553E+03 0.750E-02 0.32 0.0 T 2 -157.5492307 0.337437E-02 0.402E-01 0.31 1.0 T 3 -157.5516988 -0.246809E-02 0.211E-01 0.32 1.0 T 4 -157.5526271 -0.928287E-03 0.371E-02 0.32 1.0 T 5 -157.5526402 -0.130935E-04 0.322E-02 0.32 1.0 T 6 -157.5526334 0.675473E-05 0.252E-02 0.32 1.0 T 7 -157.5526480 -0.146096E-04 0.958E-03 0.32 1.0 T 8 -157.5526501 -0.208789E-05 0.398E-03 0.32 2.5 T 9 -157.5526505 -0.398750E-06 0.102E-03 0.32 9.8 T 10 -157.5526504 0.643199E-07 0.178E-03 0.32 5.6 T 11 -157.5526505 -0.916325E-07 0.236E-04 0.32 42.5 T 12 -157.5526505 0.339924E-08 0.554E-04 0.32 18.1 T SCC iter. ... 0 min, 0.231 sec gradient ... 0 min, 0.036 sec * total energy : -155.5266205 Eh change -0.3968955E-04 Eh gradient norm : 0.0023340 Eh/α predicted -0.2884772E-04 ( -27.32%) displ. norm : 0.1623937 α lambda -0.3882980E-04 maximum displ.: 0.0793456 α in ANC's #3, #4, #2, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -157.5525833 -0.157553E+03 0.692E-02 0.32 0.0 T 2 -157.5491538 0.342951E-02 0.399E-01 0.31 1.0 T 3 -157.5519223 -0.276850E-02 0.189E-01 0.32 1.0 T 4 -157.5526076 -0.685372E-03 0.319E-02 0.32 1.0 T 5 -157.5526002 0.737805E-05 0.375E-02 0.32 1.0 T 6 -157.5526120 -0.117189E-04 0.246E-02 0.32 1.0 T 7 -157.5526230 -0.110248E-04 0.130E-02 0.32 1.0 T 8 -157.5526282 -0.520650E-05 0.189E-03 0.32 5.3 T 9 -157.5526281 0.929851E-07 0.299E-03 0.32 3.4 T 10 -157.5526283 -0.149754E-06 0.181E-03 0.32 5.6 T 11 -157.5526284 -0.118279E-06 0.679E-04 0.32 14.8 T 12 -157.5526284 -0.350479E-08 0.516E-04 0.32 19.5 T SCC iter. ... 0 min, 0.222 sec gradient ... 0 min, 0.037 sec * total energy : -155.5266505 Eh change -0.2999605E-04 Eh gradient norm : 0.0017787 Eh/α predicted -0.1992713E-04 ( -33.57%) displ. norm : 0.2780685 α lambda -0.4521666E-04 maximum displ.: 0.1365024 α in ANC's #3, #4, #2, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -157.5527167 -0.157553E+03 0.110E-01 0.32 0.0 T 2 -157.5480097 0.470699E-02 0.514E-01 0.31 1.0 T 3 -157.5491900 -0.118032E-02 0.392E-01 0.32 1.0 T 4 -157.5527579 -0.356785E-02 0.495E-02 0.32 1.0 T 5 -157.5527914 -0.334955E-04 0.360E-02 0.32 1.0 T 6 -157.5527511 0.402446E-04 0.448E-02 0.32 1.0 T 7 -157.5528017 -0.506175E-04 0.434E-03 0.32 2.3 T 8 -157.5528006 0.114673E-05 0.963E-03 0.32 1.0 T 9 -157.5528034 -0.281586E-05 0.144E-03 0.32 7.0 T 10 -157.5528029 0.520582E-06 0.453E-03 0.32 2.2 T 11 -157.5528035 -0.591714E-06 0.116E-03 0.32 8.7 T 12 -157.5528035 -0.217979E-07 0.749E-04 0.32 13.4 T 13 -157.5528035 -0.495049E-08 0.652E-04 0.32 15.4 T SCC iter. ... 0 min, 0.246 sec gradient ... 0 min, 0.036 sec * total energy : -155.5266945 Eh change -0.4403639E-04 Eh gradient norm : 0.0030425 Eh/α predicted -0.2338981E-04 ( -46.89%) displ. norm : 0.1274056 α lambda -0.3284330E-04 maximum displ.: 0.0610138 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -157.5528386 -0.157553E+03 0.634E-02 0.32 0.0 T 2 -157.5485066 0.433201E-02 0.435E-01 0.31 1.0 T 3 -157.5526373 -0.413067E-02 0.133E-01 0.32 1.0 T 4 -157.5528824 -0.245095E-03 0.236E-02 0.32 1.0 T 5 -157.5528628 0.196011E-04 0.355E-02 0.32 1.0 T 6 -157.5528911 -0.283255E-04 0.125E-02 0.32 1.0 T 7 -157.5528922 -0.113164E-05 0.896E-03 0.32 1.1 T 8 -157.5528945 -0.231169E-05 0.464E-03 0.32 2.2 T 9 -157.5528952 -0.635456E-06 0.273E-03 0.32 3.7 T 10 -157.5528953 -0.117399E-06 0.193E-03 0.32 5.2 T 11 -157.5528953 -0.735955E-08 0.209E-03 0.32 4.8 T 12 -157.5528954 -0.124681E-06 0.254E-04 0.32 39.6 T 13 -157.5528954 0.145971E-08 0.306E-04 0.32 32.9 T SCC iter. ... 0 min, 0.233 sec gradient ... 0 min, 0.038 sec * total energy : -155.5267226 Eh change -0.2805933E-04 Eh gradient norm : 0.0029280 Eh/α predicted -0.1668840E-04 ( -40.52%) displ. norm : 0.3003039 α lambda -0.7482613E-04 maximum displ.: 0.1435106 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -157.5525227 -0.157553E+03 0.137E-01 0.32 0.0 T 2 -157.5433737 0.914907E-02 0.691E-01 0.31 1.0 T 3 -157.5492928 -0.591916E-02 0.401E-01 0.32 1.0 T 4 -157.5526129 -0.332004E-02 0.665E-02 0.32 1.0 T 5 -157.5526191 -0.624962E-05 0.652E-02 0.32 1.0 T 6 -157.5526615 -0.423696E-04 0.451E-02 0.32 1.0 T 7 -157.5527079 -0.463761E-04 0.128E-02 0.32 1.0 T 8 -157.5527162 -0.835702E-05 0.381E-03 0.32 2.6 T 9 -157.5527165 -0.271665E-06 0.494E-03 0.32 2.0 T 10 -157.5527166 -0.114517E-06 0.421E-03 0.32 2.4 T 11 -157.5527170 -0.336696E-06 0.335E-03 0.32 3.0 T 12 -157.5527171 -0.174972E-06 0.213E-03 0.32 4.7 T 13 -157.5527173 -0.145412E-06 0.122E-04 0.32 82.2 T 14 -157.5527173 0.370713E-08 0.367E-04 0.32 27.4 T SCC iter. ... 0 min, 0.250 sec gradient ... 0 min, 0.039 sec * total energy : -155.5267753 Eh change -0.5270629E-04 Eh gradient norm : 0.0023631 Eh/α predicted -0.4078788E-04 ( -22.61%) displ. norm : 0.2326557 α lambda -0.3699327E-04 maximum displ.: 0.1144349 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -157.5521286 -0.157552E+03 0.113E-01 0.32 0.0 T 2 -157.5444050 0.772366E-02 0.616E-01 0.31 1.0 T 3 -157.5500837 -0.567875E-02 0.328E-01 0.32 1.0 T 4 -157.5522290 -0.214532E-02 0.435E-02 0.32 1.0 T 5 -157.5522087 0.203203E-04 0.512E-02 0.32 1.0 T 6 -157.5522628 -0.541088E-04 0.177E-02 0.32 1.0 T 7 -157.5522675 -0.465160E-05 0.799E-03 0.32 1.3 T 8 -157.5522702 -0.277109E-05 0.716E-03 0.32 1.4 T 9 -157.5522717 -0.148453E-05 0.406E-03 0.32 2.5 T 10 -157.5522715 0.257927E-06 0.492E-03 0.32 2.0 T 11 -157.5522717 -0.249825E-06 0.452E-03 0.32 2.2 T 12 -157.5522722 -0.532374E-06 0.133E-03 0.32 7.6 T 13 -157.5522723 -0.504974E-07 0.257E-04 0.32 39.2 T 14 -157.5522723 -0.126727E-08 0.198E-04 0.32 50.7 T SCC iter. ... 0 min, 0.193 sec gradient ... 0 min, 0.033 sec * total energy : -155.5268019 Eh change -0.2659752E-04 Eh gradient norm : 0.0018548 Eh/α predicted -0.1949822E-04 ( -26.69%) displ. norm : 0.2344083 α lambda -0.2503963E-04 maximum displ.: 0.1161283 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -157.5525655 -0.157553E+03 0.112E-01 0.32 0.0 T 2 -157.5478026 0.476285E-02 0.513E-01 0.32 1.0 T 3 -157.5479006 -0.980151E-04 0.457E-01 0.33 1.0 T 4 -157.5526684 -0.476778E-02 0.241E-02 0.33 1.0 T 5 -157.5526560 0.124416E-04 0.323E-02 0.33 1.0 T 6 -157.5526669 -0.109037E-04 0.148E-02 0.33 1.0 T 7 -157.5526715 -0.468635E-05 0.684E-03 0.33 1.5 T 8 -157.5526703 0.124822E-05 0.121E-02 0.33 1.0 T 9 -157.5526748 -0.448718E-05 0.278E-03 0.33 3.6 T 10 -157.5526741 0.720336E-06 0.535E-03 0.33 1.9 T 11 -157.5526746 -0.489826E-06 0.412E-03 0.33 2.4 T 12 -157.5526750 -0.414359E-06 0.173E-03 0.33 5.8 T 13 -157.5526751 -0.923881E-07 0.180E-04 0.33 56.0 T 14 -157.5526751 -0.422318E-09 0.116E-04 0.33 86.9 T SCC iter. ... 0 min, 0.243 sec gradient ... 0 min, 0.036 sec * total energy : -155.5268257 Eh change -0.2378667E-04 Eh gradient norm : 0.0014614 Eh/α predicted -0.1282605E-04 ( -46.08%) displ. norm : 0.0965120 α lambda -0.1270148E-04 maximum displ.: 0.0464689 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -157.5529761 -0.157553E+03 0.355E-02 0.33 0.0 T 2 -157.5528857 0.904651E-04 0.110E-01 0.33 1.0 T 3 -157.5527534 0.132286E-03 0.990E-02 0.33 1.0 T 4 -157.5529580 -0.204661E-03 0.330E-02 0.33 1.0 T 5 -157.5529722 -0.141531E-04 0.236E-02 0.33 1.0 T 6 -157.5529689 0.329474E-05 0.239E-02 0.33 1.0 T 7 -157.5529844 -0.155561E-04 0.471E-03 0.33 2.1 T 8 -157.5529846 -0.121621E-06 0.359E-03 0.33 2.8 T 9 -157.5529850 -0.481907E-06 0.531E-04 0.33 18.9 T 10 -157.5529850 0.806716E-07 0.158E-03 0.33 6.3 T 11 -157.5529850 -0.165649E-07 0.151E-03 0.33 6.6 T 12 -157.5529851 -0.709035E-07 0.235E-04 0.33 42.8 T SCC iter. ... 0 min, 0.230 sec gradient ... 0 min, 0.037 sec * total energy : -155.5268403 Eh change -0.1459445E-04 Eh gradient norm : 0.0013049 Eh/α predicted -0.6380553E-05 ( -56.28%) displ. norm : 0.1383163 α lambda -0.1492431E-04 maximum displ.: 0.0690917 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -157.5530599 -0.157553E+03 0.468E-02 0.33 0.0 T 2 -157.5516898 0.137013E-02 0.260E-01 0.33 1.0 T 3 -157.5525696 -0.879832E-03 0.160E-01 0.33 1.0 T 4 -157.5530574 -0.487754E-03 0.287E-02 0.33 1.0 T 5 -157.5530310 0.263309E-04 0.411E-02 0.33 1.0 T 6 -157.5530718 -0.407301E-04 0.155E-02 0.33 1.0 T 7 -157.5530741 -0.234609E-05 0.116E-02 0.33 1.0 T 8 -157.5530779 -0.375077E-05 0.242E-03 0.33 4.2 T 9 -157.5530781 -0.248357E-06 0.146E-03 0.33 6.9 T 10 -157.5530781 0.129880E-07 0.158E-03 0.33 6.3 T 11 -157.5530782 -0.776700E-07 0.393E-04 0.33 25.6 T 12 -157.5530782 -0.609427E-08 0.862E-05 0.33 116.6 T SCC iter. ... 0 min, 0.226 sec gradient ... 0 min, 0.039 sec * total energy : -155.5268559 Eh change -0.1557463E-04 Eh gradient norm : 0.0013065 Eh/α predicted -0.7528001E-05 ( -51.66%) displ. norm : 0.1366984 α lambda -0.1096207E-04 maximum displ.: 0.0731452 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -157.5529301 -0.157553E+03 0.367E-02 0.33 0.0 T 2 -157.5507680 0.216210E-02 0.303E-01 0.33 1.0 T 3 -157.5529106 -0.214262E-02 0.706E-02 0.33 1.0 T 4 -157.5529190 -0.835845E-05 0.346E-02 0.33 1.0 T 5 -157.5528917 0.273066E-04 0.450E-02 0.33 1.0 T 6 -157.5529484 -0.567791E-04 0.101E-02 0.33 1.0 T 7 -157.5529480 0.462695E-06 0.949E-03 0.33 1.1 T 8 -157.5529505 -0.249705E-05 0.157E-03 0.33 6.4 T 9 -157.5529505 -0.827083E-08 0.170E-03 0.33 5.9 T 10 -157.5529506 -0.797856E-07 0.737E-04 0.33 13.6 T 11 -157.5529506 -0.639002E-08 0.557E-04 0.33 18.0 T SCC iter. ... 0 min, 0.208 sec gradient ... 0 min, 0.036 sec * total energy : -155.5268667 Eh change -0.1086398E-04 Eh gradient norm : 0.0012002 Eh/α predicted -0.5528955E-05 ( -49.11%) displ. norm : 0.1350776 α lambda 0.1861648E-05 maximum displ.: 0.0722461 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -157.5526445 -0.157553E+03 0.362E-02 0.33 0.0 T 2 -157.5504864 0.215810E-02 0.302E-01 0.33 1.0 T 3 -157.5526298 -0.214340E-02 0.686E-02 0.33 1.0 T 4 -157.5526330 -0.324064E-05 0.347E-02 0.33 1.0 T 5 -157.5526057 0.272723E-04 0.450E-02 0.33 1.0 T 6 -157.5526626 -0.568515E-04 0.102E-02 0.33 1.0 T 7 -157.5526622 0.406726E-06 0.951E-03 0.33 1.1 T 8 -157.5526647 -0.251089E-05 0.162E-03 0.33 6.2 T 9 -157.5526647 -0.513825E-08 0.178E-03 0.33 5.6 T 10 -157.5526648 -0.884248E-07 0.722E-04 0.33 13.9 T 11 -157.5526648 -0.600056E-08 0.544E-04 0.33 18.5 T SCC iter. ... 0 min, 0.148 sec gradient ... 0 min, 0.036 sec * total energy : -155.5268664 Eh change 0.3552292E-06 Eh gradient norm : 0.0018726 Eh/α predicted 0.9378943E-06 ( 164.03%) displ. norm : 0.0224665 α lambda -0.9474118E-05 maximum displ.: 0.0099074 α in ANC's #33, #1, #30, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -157.5529269 -0.157553E+03 0.114E-02 0.33 0.0 T 2 -157.5529232 0.368239E-05 0.272E-02 0.33 1.0 T 3 -157.5529131 0.101002E-04 0.268E-02 0.33 1.0 T 4 -157.5529164 -0.332903E-05 0.248E-02 0.33 1.0 T 5 -157.5529309 -0.144697E-04 0.582E-03 0.33 1.7 T 6 -157.5529277 0.316688E-05 0.118E-02 0.33 1.0 T 7 -157.5529313 -0.360746E-05 0.302E-03 0.33 3.3 T 8 -157.5529308 0.519719E-06 0.524E-03 0.33 1.9 T 9 -157.5529317 -0.872679E-06 0.184E-04 0.33 54.5 T 10 -157.5529317 0.792738E-09 0.190E-04 0.33 52.8 T SCC iter. ... 0 min, 0.148 sec gradient ... 0 min, 0.034 sec * total energy : -155.5268753 Eh change -0.8875070E-05 Eh gradient norm : 0.0008853 Eh/α predicted -0.4742948E-05 ( -46.56%) displ. norm : 0.0300351 α lambda -0.4415457E-05 maximum displ.: 0.0151239 α in ANC's #1, #13, #27, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -157.5530231 -0.157553E+03 0.789E-03 0.33 0.0 T 2 -157.5528357 0.187349E-03 0.859E-02 0.33 1.0 T 3 -157.5530232 -0.187465E-03 0.645E-03 0.33 1.6 T 4 -157.5530227 0.519932E-06 0.766E-03 0.33 1.3 T 5 -157.5530239 -0.120049E-05 0.346E-03 0.33 2.9 T 6 -157.5530237 0.206798E-06 0.459E-03 0.33 2.2 T 7 -157.5530244 -0.710013E-06 0.101E-03 0.33 10.0 T 8 -157.5530243 0.435009E-07 0.154E-03 0.33 6.5 T 9 -157.5530244 -0.763224E-07 0.154E-04 0.33 65.3 T 10 -157.5530244 0.159912E-07 0.720E-04 0.33 14.0 T SCC iter. ... 0 min, 0.176 sec gradient ... 0 min, 0.037 sec * total energy : -155.5268798 Eh change -0.4501254E-05 Eh gradient norm : 0.0004482 Eh/α predicted -0.2211209E-05 ( -50.88%) displ. norm : 0.0418909 α lambda -0.3233139E-05 maximum displ.: 0.0266017 α in ANC's #1, #27, #3, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 84 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0699399 Eh -43.8879 kcal/mol total RMSD : 2.1542941 a0 1.1400 Å total power (kW/mol): -2.1860367 (step) -6.8315 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 26.879 sec optimizer setup ... 0 min, 0.001 sec ( 0.003%) model hessian ... 0 min, 0.552 sec ( 2.053%) ANC generation ... 0 min, 0.050 sec ( 0.185%) coordinate transformation ... 0 min, 0.008 sec ( 0.029%) single point calculation ... 0 min, 26.110 sec ( 97.138%) optimization log ... 0 min, 0.028 sec ( 0.105%) hessian update ... 0 min, 0.014 sec ( 0.050%) rational function ... 0 min, 0.027 sec ( 0.102%) ================ final structure: ================ 99 xtb: 6.5.1 (b24c23e) N -2.95927909945389 2.69253365884365 3.95395880602722 Mo -4.17972074852490 1.42348163173777 4.85933099540533 N -5.54500115809451 1.61655867122491 6.20617350835992 C -5.51482661818055 2.63161809488817 7.22818661258179 C -4.16481427383517 3.36845590777906 7.13231194059364 N -3.17002852532911 2.46122127843079 6.54930119565316 C -1.97984337169565 3.19368614377041 6.08864849076981 C -2.25084828992302 3.72897819981367 4.68918975757449 C -2.76267480880810 1.43002224873556 7.51996331750446 C -2.16038213438114 0.25324208094640 6.74921083906358 N -2.88341455775077 0.11173439613193 5.49958519407781 H -1.30536227609170 3.97636771524748 4.18878306280706 H -2.84629778866218 4.65232127153123 4.74595256066146 H -1.14351753988933 2.49347144683399 6.03607587004198 H -1.72087244920381 4.00413495913292 6.77848266126850 H -2.23699707334804 -0.66191522117490 7.35353868967423 H -1.09178338352859 0.41541881751435 6.54270034159886 H -3.65165191100003 1.09059940808246 8.05462886308902 H -2.04769412515186 1.83431958581280 8.24490757543030 H -6.34404227478039 3.34445154811151 7.10285918925801 H -5.63731703203770 2.16958678597343 8.21878418950211 H -4.26878412691331 4.22785469945568 6.46649547798014 H -3.85059640999084 3.72370423669378 8.12113571831282 C -3.38253475780872 3.14661157938838 2.66086455745165 C -4.58000249227583 4.11843015930585 2.76932047944843 C -5.69587290345121 3.44767654048687 3.54844110870730 O -6.53039345262659 2.75689903410987 2.62415287737137 C -7.55147820246550 2.04919690302539 3.21579048247799 N -7.86252515684555 2.32443251480076 4.47551042195460 C -9.07291343183008 1.95181178838734 4.86274638513638 N -10.03035569900539 1.48000582588020 4.10629770783307 C -9.68560939721563 1.10738858738313 2.86067734035577 C -10.65231675843214 0.66844689127831 1.93460566906917 C -10.22935300912050 0.35277076118314 0.65614332504472 C -8.87229945012693 0.35578320210215 0.36912179716589 N -7.92862705359962 0.79887331561991 1.21207256746451 C -8.36074950320535 1.22598190804732 2.40865548590745 C -2.34679050632293 -0.89005838782422 4.61316610078805 C -2.12477987434992 -0.15647719636205 3.29525380772472 C -1.91351259981628 -1.07069090765395 2.10170235596377 O -1.79042192416207 -0.34920712129147 0.87651201574787 C -2.90324798520385 0.14428468378235 0.34907247813545 N -4.02612203666389 0.12889460069405 1.03595041325724 C -5.16730715636800 0.46015901029289 0.39031284186958 N -5.25859825219580 0.85335283274925 -0.84038022036271 C -4.10421544634169 0.99683723430994 -1.55018434183321 C -4.10852991838454 1.46871057547224 -2.87928581205056 C -2.91078793133553 1.56745978778754 -3.53987357875311 C -1.72530610417883 1.20974234591333 -2.86954464527723 N -1.69046046795989 0.77150364277840 -1.63736570607904 C -2.85404087134245 0.65576151341049 -0.98331084132395 C -6.45211952743779 0.51561735596968 6.40105797897836 C -5.78046148345936 -0.75641378176538 6.95123793161718 C -6.38875193932069 -2.00136120844074 6.30507689240139 O -6.27247543662509 -1.93855002215387 4.87965711707482 C -7.38750254502779 -1.52269146570380 4.17546332169678 N -8.45779029914465 -1.14681584746042 4.85518055091142 C -9.60243354484830 -1.14304228651504 4.19906400252224 N -9.80658015800807 -1.54076633810361 2.96802989786983 C -8.70533741307582 -1.78744503112528 2.22853214729855 C -8.82329637281149 -2.23286895499853 0.90459209257619 C -7.65135820384343 -2.54448521576651 0.21229897769053 C -6.43554821318272 -2.32099984289086 0.81851438900119 N -6.27894966262264 -1.89883641942915 2.08000953099165 C -7.41097203230033 -1.68687875932579 2.77822928554940 H -2.55823453527724 3.64601563671813 2.13036339206191 H -3.70433139347362 2.29007555300368 2.05502058838601 H -4.27754401831275 5.04425930069116 3.25684124544803 H -4.94093061162118 4.36658610754318 1.76888665397380 H -6.30810573461971 4.16445980032332 4.11216796898402 H -5.29832093811874 2.66059189625478 4.24154722127231 H -9.31939892779194 2.14365127561539 5.89863320254713 H -11.68975651059838 0.61633878922887 2.22156475116977 H -10.93349634785282 0.05426077109896 -0.10340196205802 H -8.49402565016294 0.08374600175222 -0.60754332662290 H -1.42192783792714 -1.32777553521632 5.00208678393720 H -3.07254600789440 -1.70928051011350 4.46448458919233 H -1.26083964848474 0.50910381413359 3.38936714028247 H -3.05220131103146 0.43738559210679 3.21567794144566 H -2.74695680689099 -1.78308091135280 2.01550200582547 H -0.97140051101848 -1.61925819031131 2.18177614003774 H -6.09935588113163 0.36313718636385 0.92488591607248 H -5.05015951225052 1.73771488661619 -3.33228135462524 H -2.86704701567858 1.91884134442332 -4.55838501719631 H -0.76502967530753 1.28878909337985 -3.35974383470890 H -6.84607614303139 0.28369032778098 5.41369238784547 H -7.29533244904629 0.81042600995757 7.04227125133179 H -4.72275863894657 -0.71708029148939 6.67216770784908 H -5.87345832434738 -0.84836204472689 8.03329026594872 H -7.44575129108884 -2.10125395109009 6.56752914364777 H -5.84329219898683 -2.90045039402379 6.60353407855860 H -10.47166177355117 -0.86704292568717 4.77513439947397 H -9.79635237529133 -2.40319546154134 0.47442635681943 H -7.69101074379269 -2.92673631897839 -0.79449061630378 H -5.50596595484248 -2.50420835786369 0.28926230997039 N -5.42287115722120 0.27864443865928 3.34122809517836 H -6.25312008540750 0.74879168017002 2.99856457405351 H -5.74114137324134 -0.64505922651227 3.59427039922499 H -4.92424946485706 0.05852424021442 2.47478455434652 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9798 N1-C8=1.4549 N1-C24=1.4344 Mo2-N1=1.9798 Mo2-N3=1.9275 Mo2-N6=2.2254 Mo2-N11=1.9522 Mo2-C26=2.8486 Mo2-H71=1.7786 Mo2-H79=2.2238 Mo2-N96=2.2717 N3-Mo2=1.9275 N3-C4=1.4408 N3-C52=1.4398 C4-N3=1.4408 C4-C5=1.5410 C4-H20=1.1007 C4-H21=1.0999 C5-C4=1.5410 C5-N6=1.4672 C5-H22=1.0921 C5-H23=1.0967 N6-Mo2=2.2254 N6-C5=1.4672 N6-C7=1.4715 N6-C9=1.4736 C7-N6=1.4715 C7-C8=1.5227 C7-H14=1.0920 C7-H15=1.0953 C8-N1=1.4549 C8-C7=1.5227 C8-H12=1.0980 C8-H13=1.1002 C9-N6=1.4736 C9-C10=1.5302 C9-H18=1.0915 C9-H19=1.0955 C10-C9=1.5302 C10-N11=1.4506 C10-H16=1.0994 C10-H17=1.1004 N11-Mo2=1.9522 N11-C10=1.4506 N11-C38=1.4413 H12-C8=1.0980 H13-C8=1.1002 H14-C7=1.0920 H15-C7=1.0953 H16-C10=1.0994 H17-C10=1.1004 H18-C9=1.0915 H19-C9=1.0955 H20-C4=1.1007 H21-C4=1.0999 H22-C5=1.0921 H23-C5=1.0967 C24-N1=1.4344 C24-C25=1.5460 C24-H66=1.1001 C24-H67=1.0974 C25-C24=1.5460 C25-C26=1.5173 C25-H68=1.0892 C25-H69=1.0921 C26-Mo2=2.8486 C26-C25=1.5173 C26-O27=1.4240 C26-H70=1.0984 C26-H71=1.1216 O27-C26=1.4240 O27-C28=1.3760 C28-O27=1.3760 C28-N29=1.3264 C28-C37=1.4086 N29-C28=1.3264 N29-C30=1.3243 C30-N29=1.3243 C30-N31=1.3082 C30-H72=1.0820 N31-C30=1.3082 N31-C32=1.3451 C32-N31=1.3451 C32-C33=1.4088 C32-C37=1.4049 C33-C32=1.4088 C33-C34=1.3831 C33-H73=1.0777 C34-C33=1.3831 C34-C35=1.3871 C34-H74=1.0779 C35-C34=1.3871 C35-N36=1.3407 C35-H75=1.0821 N36-C35=1.3407 N36-C37=1.3420 C37-C28=1.4086 C37-C32=1.4049 C37-N36=1.3420 C38-N11=1.4413 C38-C39=1.5246 C38-H76=1.0946 C38-H77=1.1045 C39-C38=1.5246 C39-C40=1.5182 C39-H78=1.0946 C39-H79=1.1041 C40-C39=1.5182 C40-O41=1.4272 C40-H80=1.0998 C40-H81=1.0931 O41-C40=1.4272 O41-C42=1.3267 C42-O41=1.3267 C42-N43=1.3164 C42-C51=1.4280 N43-C42=1.3164 N43-C44=1.3524 C44-N43=1.3524 C44-N45=1.2952 C44-H82=1.0788 N45-C44=1.2952 N45-C46=1.3627 C46-N45=1.3627 C46-C47=1.4104 C46-C51=1.4144 C47-C46=1.4104 C47-C48=1.3714 C47-H83=1.0790 C48-C47=1.3714 C48-C49=1.4081 C48-H84=1.0783 C49-C48=1.4081 C49-N50=1.3083 C49-H85=1.0811 N50-C49=1.3083 N50-C51=1.3398 C51-C42=1.4280 C51-C46=1.4144 C51-N50=1.3398 C52-N3=1.4398 C52-C53=1.5401 C52-H86=1.0881 C52-H87=1.0996 C53-C52=1.5401 C53-C54=1.5289 C53-H88=1.0946 C53-H89=1.0899 C54-C53=1.5289 C54-O55=1.4315 C54-H90=1.0937 C54-H91=1.0931 O55-C54=1.4315 O55-C56=1.3828 C56-O55=1.3828 C56-N57=1.3224 C56-C65=1.4070 N57-C56=1.3224 N57-C58=1.3194 C58-N57=1.3194 C58-N59=1.3097 C58-H92=1.0787 N59-C58=1.3097 N59-C60=1.3492 C60-N59=1.3492 C60-C61=1.4018 C60-C65=1.4098 C61-C60=1.4018 C61-C62=1.3964 C61-H93=1.0774 C62-C61=1.3964 C62-C63=1.3768 C62-H94=1.0776 C63-C62=1.3768 C63-N64=1.3394 C63-H95=1.0853 N64-C63=1.3394 N64-C65=1.3468 C65-C56=1.4070 C65-C60=1.4098 C65-N64=1.3468 H66-C24=1.1001 H67-C24=1.0974 H68-C25=1.0892 H69-C25=1.0921 H70-C26=1.0984 H71-Mo2=1.7786 H71-C26=1.1216 H72-C30=1.0820 H73-C33=1.0777 H74-C34=1.0779 H75-C35=1.0821 H76-C38=1.0946 H77-C38=1.1045 H78-C39=1.0946 H79-Mo2=2.2238 H79-C39=1.1041 H80-C40=1.0998 H81-C40=1.0931 H82-C44=1.0788 H83-C47=1.0790 H84-C48=1.0783 H85-C49=1.0811 H86-C52=1.0881 H87-C52=1.0996 H88-C53=1.0946 H89-C53=1.0899 H90-C54=1.0937 H91-C54=1.0931 H92-C58=1.0787 H93-C61=1.0774 H94-C62=1.0776 H95-C63=1.0853 N96-Mo2=2.2717 N96-H97=1.0138 N96-H98=1.0092 N96-H99=1.0236 H97-N96=1.0138 H98-N96=1.0092 H99-N96=1.0236 C H Rav=1.0920 sigma=0.0095 Rmin=1.0774 Rmax=1.1216 42 C C Rav=1.4494 sigma=0.0637 Rmin=1.3714 Rmax=1.5460 24 N H Rav=1.0155 sigma=0.0060 Rmin=1.0092 Rmax=1.0236 3 N C Rav=1.3712 sigma=0.0600 Rmin=1.2952 Rmax=1.4736 27 O C Rav=1.3947 sigma=0.0374 Rmin=1.3267 Rmax=1.4315 6 Mo H Rav=2.0012 sigma=0.2226 Rmin=1.7786 Rmax=2.2238 2 Mo C Rav=2.8486 sigma=0.0000 Rmin=2.8486 Rmax=2.8486 1 Mo N Rav=2.0713 sigma=0.1464 Rmin=1.9275 Rmax=2.2717 5 selected bond angles (degree) -------------------- C8-N1-Mo2=121.72 C24-N1-Mo2=115.68 C24-N1-C8=111.95 N3-Mo2-N1=133.79 N6-Mo2-N1= 76.63 N6-Mo2-N3= 75.17 N11-Mo2-N1= 99.87 N11-Mo2-N3=107.97 N11-Mo2-N6= 76.29 C26-Mo2-N1= 70.26 C26-Mo2-N3= 82.73 C26-Mo2-N6=105.05 C26-Mo2-N11=169.06 H71-Mo2-N1= 77.47 H71-Mo2-N3= 74.19 H71-Mo2-N6=102.99 H71-Mo2-N11=177.33 H71-Mo2-C26= 8.57 H79-Mo2-N1= 68.51 H79-Mo2-N3=156.93 H79-Mo2-N6=122.55 H79-Mo2-N11= 66.91 H79-Mo2-C26=104.17 H79-Mo2-H71=111.75 N96-Mo2-N1=110.78 N96-Mo2-N3= 97.46 N96-Mo2-N6=172.21 N96-Mo2-N11=104.12 N96-Mo2-C26= 76.07 N96-Mo2-H71= 76.95 N96-Mo2-H79= 63.90 C4-N3-Mo2=123.46 C52-N3-Mo2=117.66 C52-N3-C4=117.12 C5-C4-N3=108.13 H20-C4-N3=111.08 H20-C4-C5=110.08 H21-C4-N3=109.91 H21-C4-C5=110.76 H21-C4-H20=106.90 N6-C5-C4=108.85 H22-C5-C4=109.32 H22-C5-N6=107.99 H23-C5-C4=110.48 H23-C5-N6=111.37 H23-C5-H22=108.79 C5-N6-Mo2=106.41 C7-N6-Mo2=111.18 C7-N6-C5=111.41 C9-N6-Mo2=107.42 C9-N6-C5=111.00 C9-N6-C7=109.33 C8-C7-N6=108.59 H14-C7-N6=108.38 H14-C7-C8=108.51 H15-C7-N6=111.25 H15-C7-C8=111.15 H15-C7-H14=108.89 C7-C8-N1=107.50 H12-C8-N1=110.46 H12-C8-C7=110.17 H13-C8-N1=111.13 H13-C8-C7=110.12 H13-C8-H12=107.49 C10-C9-N6=108.37 H18-C9-N6=108.37 H18-C9-C10=109.16 H19-C9-N6=110.98 H19-C9-C10=111.11 H19-C9-H18=108.79 N11-C10-C9=108.22 H16-C10-C9=109.62 H16-C10-N11=110.95 H17-C10-C9=111.31 H17-C10-N11=109.68 H17-C10-H16=107.07 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8= 43.79 N3-Mo2-N1-C24=262.10 N6-Mo2-N1-C8=350.11 N6-Mo2-N1-C24=208.43 N11-Mo2-N1-C8=276.89 N11-Mo2-N1-C24=135.20 C26-Mo2-N1-C8=101.75 C26-Mo2-N1-C24=320.07 H71-Mo2-N1-C8= 96.94 H71-Mo2-N1-C24=315.26 H79-Mo2-N1-C8=216.64 H79-Mo2-N1-C24= 74.96 N96-Mo2-N1-C8=167.57 N96-Mo2-N1-C24= 25.89 C4-N3-Mo2-N1=330.02 C4-N3-Mo2-N6= 24.20 C4-N3-Mo2-N11= 94.10 C4-N3-Mo2-C26=276.47 C4-N3-Mo2-H71=275.74 C4-N3-Mo2-H79=167.19 C4-N3-Mo2-N96=201.62 C52-N3-Mo2-N1=165.55 C52-N3-Mo2-N6=219.73 C52-N3-Mo2-N11=289.63 C52-N3-Mo2-C26=112.00 C52-N3-Mo2-H71=111.27 C52-N3-Mo2-H79= 2.72 C52-N3-Mo2-N96= 37.15 C5-C4-N3-Mo2=353.44 C5-C4-N3-C52=157.99 H20-C4-N3-Mo2=114.32 H20-C4-N3-C52=278.87 H21-C4-N3-Mo2=232.42 H21-C4-N3-C52= 36.97 N6-C5-C4-N3=333.34 N6-C5-C4-H20=211.84 N6-C5-C4-H21= 93.83 H22-C5-C4-N3= 91.09 H22-C5-C4-H20=329.58 H22-C5-C4-H21=211.58 H23-C5-C4-N3=210.77 H23-C5-C4-H20= 89.26 H23-C5-C4-H21=331.26 C5-N6-Mo2-N1=106.73 C5-N6-Mo2-N3=323.72 C5-N6-Mo2-N11=210.58 C5-N6-Mo2-C26= 41.79 C5-N6-Mo2-H71= 33.22 C5-N6-Mo2-H79=159.97 C5-N6-Mo2-N96=304.54 C7-N6-Mo2-N1=345.25 C7-N6-Mo2-N3=202.24 C7-N6-Mo2-N11= 89.10 C7-N6-Mo2-C26=280.31 C7-N6-Mo2-H71=271.73 C7-N6-Mo2-H79= 38.49 C7-N6-Mo2-N96=183.06 C9-N6-Mo2-N1=225.67 C9-N6-Mo2-N3= 82.67 C9-N6-Mo2-N11=329.52 C9-N6-Mo2-C26=160.73 C9-N6-Mo2-H71=152.16 C9-N6-Mo2-H79=278.92 C9-N6-Mo2-N96= 63.48 Mo2-N6-C5-C4= 42.95 Mo2-N6-C5-H22=284.37 Mo2-N6-C5-H23=164.99 C7-N6-C5-C4=164.29 C7-N6-C5-H22= 45.71 C7-N6-C5-H23=286.33 C9-N6-C5-C4=286.38 C9-N6-C5-H22=167.80 C9-N6-C5-H23= 48.42 C8-C7-N6-Mo2= 34.31 C8-C7-N6-C5=275.80 C8-C7-N6-C9=152.75 H14-C7-N6-Mo2=276.62 H14-C7-N6-C5=158.11 H14-C7-N6-C9= 35.05 H15-C7-N6-Mo2=156.94 H15-C7-N6-C5= 38.43 H15-C7-N6-C9=275.37 C7-C8-N1-Mo2= 31.19 C7-C8-N1-C24=174.15 H12-C8-N1-Mo2=151.42 H12-C8-N1-C24=294.38 H13-C8-N1-Mo2=270.63 H13-C8-N1-C24= 53.59 N1-C8-C7-N6=319.38 N1-C8-C7-H14= 76.99 N1-C8-C7-H15=196.69 H12-C8-C7-N6=198.96 H12-C8-C7-H14=316.57 H12-C8-C7-H15= 76.28 H13-C8-C7-N6= 80.57 H13-C8-C7-H14=198.18 H13-C8-C7-H15=317.89 C10-C9-N6-Mo2= 43.50 C10-C9-N6-C5=159.45 C10-C9-N6-C7=282.74 H18-C9-N6-Mo2=285.16 H18-C9-N6-C5= 41.11 H18-C9-N6-C7=164.41 H19-C9-N6-Mo2=165.77 H19-C9-N6-C5=281.71 H19-C9-N6-C7= 45.01 N11-C10-C9-N6=324.68 N11-C10-C9-H18= 82.51 N11-C10-C9-H19=202.49 H16-C10-C9-N6=203.54 H16-C10-C9-H18=321.37 H16-C10-C9-H19= 81.36 H17-C10-C9-N6= 85.27 H17-C10-C9-H18=203.11 H17-C10-C9-H19=323.09 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 267 : : # atomic orbitals 266 : : # shells 154 : : # electrons 283 : : 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 -157.5530244 -0.157553E+03 0.114E-04 0.33 0.0 T 2 -157.5530244 0.593793E-07 0.154E-03 0.33 6.5 T 3 -157.5530244 -0.593309E-07 0.117E-04 0.33 85.7 T 4 -157.5530244 -0.461569E-09 0.172E-05 0.33 585.9 T *** convergence criteria satisfied after 4 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8632661 -23.4907 ... ... ... ... 136 2.0000 -0.4831064 -13.1460 137 2.0000 -0.4822181 -13.1218 138 2.0000 -0.4782372 -13.0135 139 2.0000 -0.4704713 -12.8022 140 2.0000 -0.4626160 -12.5884 141 1.8147 -0.4160838 -11.3222 142 1.1835 -0.4132683 -11.2456 (HOMO) 143 0.0017 -0.4011275 -10.9152 (LUMO) 144 0.0000 -0.3968040 -10.7976 145 0.0000 -0.3932301 -10.7003 146 -0.3668915 -9.9836 147 -0.3648416 -9.9278 ... ... ... 266 2.2680036 61.7155 ------------------------------------------------------------- HL-Gap 0.0121409 Eh 0.3304 eV Fermi-level -0.4109275 Eh -11.1819 eV SCC (total) 0 d, 0 h, 0 min, 0.125 sec SCC setup ... 0 min, 0.002 sec ( 1.411%) Dispersion ... 0 min, 0.003 sec ( 2.460%) classical contributions ... 0 min, 0.000 sec ( 0.117%) integral evaluation ... 0 min, 0.012 sec ( 9.685%) iterations ... 0 min, 0.070 sec ( 56.110%) molecular gradient ... 0 min, 0.036 sec ( 28.511%) printout ... 0 min, 0.002 sec ( 1.617%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -155.526879770199 Eh :: :: total w/o Gsasa/hb -155.488933754249 Eh :: :: gradient norm 0.000446156211 Eh/a0 :: :: HOMO-LUMO gap 0.330370306739 eV :: ::.................................................:: :: SCC energy -157.553024414496 Eh :: :: -> isotropic ES 0.425104983435 Eh :: :: -> anisotropic ES -0.024282714533 Eh :: :: -> anisotropic XC 0.096635002932 Eh :: :: -> dispersion -0.173719596558 Eh :: :: -> Gsolv -0.325901566103 Eh :: :: -> Gelec -0.287955550153 Eh :: :: -> Gsasa -0.042469895822 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.014431130655 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00045 estimated CPU time 54.26 min estimated wall time 4.53 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 13.46 31.20 39.35 49.36 57.15 61.57 eigval : 66.62 69.15 72.44 77.85 89.87 96.44 eigval : 97.81 113.17 115.17 127.57 129.74 134.50 eigval : 136.90 143.47 151.27 164.49 168.79 175.57 eigval : 177.57 182.05 186.33 193.23 203.60 211.28 eigval : 212.64 220.96 229.36 240.18 247.88 250.56 eigval : 255.70 261.47 265.96 270.00 272.05 280.95 eigval : 287.26 292.71 299.82 315.35 326.27 333.05 eigval : 349.91 360.43 370.73 379.94 384.16 385.38 eigval : 390.97 396.32 401.00 406.18 414.10 429.11 eigval : 439.39 442.66 454.08 459.17 461.98 469.50 eigval : 470.58 478.59 484.42 487.94 499.56 504.02 eigval : 509.16 515.58 517.88 519.33 533.20 542.73 eigval : 545.01 554.18 560.11 580.72 583.10 588.40 eigval : 593.47 603.08 612.31 615.96 620.16 626.65 eigval : 643.10 663.59 699.18 709.29 717.18 737.59 eigval : 758.57 763.46 765.62 770.01 773.79 780.67 eigval : 789.08 793.26 818.48 825.53 829.48 831.76 eigval : 836.65 846.87 856.20 857.06 857.30 859.01 eigval : 862.39 881.34 884.05 885.47 890.15 895.32 eigval : 902.05 908.00 909.01 910.56 918.49 930.18 eigval : 933.58 943.42 953.33 966.24 971.11 986.78 eigval : 992.04 1013.54 1023.45 1025.88 1035.99 1049.11 eigval : 1049.67 1060.12 1062.78 1065.56 1067.33 1070.82 eigval : 1071.85 1075.43 1078.40 1083.63 1083.96 1087.56 eigval : 1099.25 1104.78 1107.73 1118.81 1122.79 1124.59 eigval : 1125.57 1127.97 1133.85 1134.79 1141.14 1143.17 eigval : 1158.47 1176.32 1179.10 1180.42 1183.72 1190.45 eigval : 1193.72 1203.01 1203.68 1207.05 1209.20 1210.23 eigval : 1217.05 1218.27 1220.44 1222.14 1222.64 1229.21 eigval : 1237.85 1239.22 1243.80 1245.69 1257.25 1259.97 eigval : 1262.50 1285.34 1287.76 1292.93 1294.36 1301.36 eigval : 1304.96 1306.92 1308.39 1316.53 1317.51 1319.28 eigval : 1321.31 1322.70 1327.82 1333.39 1336.54 1340.17 eigval : 1342.33 1347.69 1348.64 1350.48 1358.66 1361.54 eigval : 1362.72 1368.48 1375.79 1388.13 1397.23 1404.61 eigval : 1411.16 1412.06 1419.25 1422.38 1425.33 1429.69 eigval : 1431.52 1433.11 1439.24 1442.60 1443.33 1449.55 eigval : 1450.97 1452.32 1453.33 1459.74 1463.29 1467.94 eigval : 1476.76 1482.75 1483.32 1487.40 1488.33 1522.36 eigval : 1524.40 1539.31 1558.54 1562.96 1572.90 1586.00 eigval : 2711.59 2802.69 2828.41 2848.59 2849.58 2853.11 eigval : 2877.34 2877.96 2883.72 2885.37 2889.10 2889.77 eigval : 2905.06 2920.05 2925.27 2936.78 2940.37 2940.84 eigval : 2950.40 2953.57 2959.53 2965.15 2970.04 2974.13 eigval : 2981.49 2986.60 2987.42 3000.22 3009.45 3011.79 eigval : 3030.77 3048.59 3052.97 3074.79 3077.40 3079.78 eigval : 3098.61 3105.07 3106.35 3110.94 3115.03 3116.72 eigval : 3254.61 3436.69 3549.94 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8632659 -23.4907 ... ... ... ... 130 2.0000 -0.5184349 -14.1073 131 2.0000 -0.5151920 -14.0191 132 2.0000 -0.5115374 -13.9196 133 2.0000 -0.5080358 -13.8244 134 2.0000 -0.5008288 -13.6282 135 2.0000 -0.4971857 -13.5291 136 2.0000 -0.4831062 -13.1460 137 2.0000 -0.4822179 -13.1218 138 2.0000 -0.4782372 -13.0135 139 2.0000 -0.4704712 -12.8022 140 2.0000 -0.4626160 -12.5884 141 1.8148 -0.4160838 -11.3222 142 1.1835 -0.4132682 -11.2456 (HOMO) 143 0.0017 -0.4011274 -10.9152 (LUMO) 144 0.0000 -0.3968038 -10.7976 145 0.0000 -0.3932300 -10.7003 146 -0.3668914 -9.9836 147 -0.3648415 -9.9278 148 -0.3535116 -9.6195 149 -0.3332718 -9.0688 150 -0.3328583 -9.0575 151 -0.3314122 -9.0182 152 -0.3303520 -8.9893 153 -0.2901195 -7.8946 ... ... ... 266 2.2680034 61.7155 ------------------------------------------------------------- HL-Gap 0.0121408 Eh 0.3304 eV Fermi-level -0.4109275 Eh -11.1819 eV # Z covCN q C6AA α(0) 1 7 N 2.676 -0.331 28.516 7.931 2 42 Mo 6.379 0.408 369.945 39.560 3 7 N 2.676 -0.290 27.464 7.783 4 6 C 3.830 -0.006 20.670 6.469 5 6 C 3.838 -0.044 21.324 6.569 6 7 N 3.532 -0.088 22.939 7.113 7 6 C 3.804 -0.045 21.382 6.583 8 6 C 3.821 -0.007 20.689 6.473 9 6 C 3.831 -0.046 21.376 6.578 10 6 C 3.818 -0.014 20.818 6.494 11 7 N 2.687 -0.292 27.533 7.793 12 1 H 0.923 0.081 1.964 2.192 13 1 H 0.923 0.046 2.376 2.410 14 1 H 0.924 0.104 1.746 2.066 15 1 H 0.924 0.115 1.652 2.010 16 1 H 0.923 0.076 2.019 2.222 17 1 H 0.923 0.078 2.001 2.212 18 1 H 0.924 0.086 1.917 2.165 19 1 H 0.924 0.120 1.616 1.988 20 1 H 0.923 0.048 2.349 2.397 21 1 H 0.923 0.071 2.073 2.252 22 1 H 0.924 0.077 2.010 2.217 23 1 H 0.924 0.117 1.639 2.002 24 6 C 3.895 -0.005 20.619 6.455 25 6 C 3.801 -0.102 22.439 6.744 26 6 C 3.905 0.007 20.407 6.421 27 8 O 1.703 -0.363 20.136 6.059 28 6 C 2.906 0.298 21.957 7.683 29 7 N 1.833 -0.447 32.721 8.477 30 6 C 2.926 0.184 24.074 8.046 31 7 N 1.838 -0.419 31.890 8.369 32 6 C 3.005 0.199 23.769 7.997 33 6 C 2.927 -0.085 30.124 9.001 34 6 C 2.910 -0.073 29.829 8.956 35 6 C 2.905 0.062 26.600 8.457 36 7 N 1.836 -0.514 34.816 8.744 37 6 C 2.971 0.198 23.802 8.003 38 6 C 3.843 -0.005 20.636 6.462 39 6 C 3.873 -0.161 23.558 6.901 40 6 C 3.704 0.057 19.765 6.356 41 8 O 1.705 -0.255 18.229 5.764 42 6 C 2.859 0.276 22.347 7.748 43 7 N 1.838 -0.436 32.401 8.436 44 6 C 2.879 0.139 24.974 8.193 45 7 N 1.834 -0.412 31.681 8.341 46 6 C 2.979 0.101 25.748 8.323 47 6 C 2.922 -0.045 29.107 8.847 48 6 C 2.912 -0.034 28.845 8.807 49 6 C 2.910 0.061 26.639 8.463 50 7 N 1.836 -0.241 27.136 7.720 51 6 C 2.973 0.049 26.907 8.509 52 6 C 3.897 -0.046 21.339 6.567 53 6 C 3.799 -0.112 22.634 6.774 54 6 C 3.690 0.048 19.950 6.392 55 8 O 1.701 -0.368 20.220 6.071 56 6 C 2.884 0.287 22.153 7.716 57 7 N 1.833 -0.477 33.656 8.597 58 6 C 2.923 0.225 23.292 7.914 59 7 N 1.838 -0.442 32.595 8.461 60 6 C 3.000 0.176 24.220 8.073 61 6 C 2.927 -0.097 30.448 9.049 62 6 C 2.909 -0.089 30.229 9.015 63 6 C 2.902 0.050 26.870 8.499 64 7 N 1.835 -0.480 33.755 8.610 65 6 C 2.967 0.200 23.753 7.994 66 1 H 0.923 0.054 2.270 2.356 67 1 H 0.924 0.036 2.504 2.475 68 1 H 0.925 0.088 1.898 2.154 69 1 H 0.924 0.054 2.275 2.359 70 1 H 0.923 0.031 2.576 2.510 71 1 H 1.834 0.269 0.804 1.400 72 1 H 0.925 0.021 2.717 2.578 73 1 H 0.926 0.059 2.216 2.328 74 1 H 0.926 0.074 2.041 2.234 75 1 H 0.925 0.009 2.904 2.665 76 1 H 0.924 0.075 2.031 2.229 77 1 H 0.923 0.014 2.826 2.629 78 1 H 0.924 0.079 1.994 2.208 79 1 H 1.148 0.232 0.945 1.518 80 1 H 0.923 0.020 2.728 2.583 81 1 H 0.924 0.111 1.688 2.032 82 1 H 0.926 0.267 0.816 1.413 83 1 H 0.926 0.079 1.990 2.206 84 1 H 0.926 0.124 1.583 1.967 85 1 H 0.926 0.110 1.697 2.037 86 1 H 0.925 0.205 1.075 1.621 87 1 H 0.923 0.006 2.964 2.692 88 1 H 0.924 0.089 1.888 2.149 89 1 H 0.925 0.088 1.898 2.155 90 1 H 0.924 0.052 2.296 2.370 91 1 H 0.924 0.084 1.937 2.177 92 1 H 0.926 0.035 2.521 2.483 93 1 H 0.926 0.046 2.374 2.410 94 1 H 0.926 0.055 2.253 2.347 95 1 H 0.925 -0.012 3.284 2.834 96 7 N 3.359 -0.792 43.966 9.848 97 1 H 0.861 0.374 0.530 1.141 98 1 H 0.860 0.386 0.506 1.114 99 1 H 0.865 0.410 0.462 1.064 Mol. C6AA /au·bohr⁶ : 120798.856620 Mol. C8AA /au·bohr⁸ : 3197627.766716 Mol. α(0) /au : 543.778654 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 3.192 -- 24 C 1.022 8 C 0.992 2 Mo 0.985 2 42 Mo 5.726 -- 3 N 1.084 11 N 1.064 1 N 0.985 96 N 0.560 6 N 0.474 71 H 0.122 26 C 0.107 3 7 N 3.312 -- 2 Mo 1.084 4 C 1.010 52 C 1.003 4 6 C 3.983 -- 3 N 1.010 5 C 0.981 21 H 0.953 20 H 0.952 5 6 C 3.962 -- 4 C 0.981 6 N 0.976 23 H 0.955 22 H 0.955 6 7 N 3.517 -- 5 C 0.976 7 C 0.964 9 C 0.960 2 Mo 0.474 7 6 C 3.954 -- 8 C 0.994 6 N 0.964 15 H 0.956 14 H 0.947 8 6 C 3.979 -- 7 C 0.994 1 N 0.992 12 H 0.955 13 H 0.946 9 6 C 3.955 -- 10 C 0.991 6 N 0.960 19 H 0.956 18 H 0.950 10 6 C 3.976 -- 11 N 0.995 9 C 0.991 16 H 0.951 17 H 0.944 11 7 N 3.307 -- 2 Mo 1.064 38 C 1.009 10 C 0.995 12 1 H 0.993 -- 8 C 0.955 13 1 H 0.996 -- 8 C 0.946 14 1 H 0.988 -- 7 C 0.947 15 1 H 0.985 -- 7 C 0.956 16 1 H 0.992 -- 10 C 0.951 17 1 H 0.992 -- 10 C 0.944 18 1 H 0.992 -- 9 C 0.950 19 1 H 0.984 -- 9 C 0.956 20 1 H 0.995 -- 4 C 0.952 21 1 H 0.993 -- 4 C 0.953 22 1 H 0.994 -- 5 C 0.955 23 1 H 0.985 -- 5 C 0.955 24 6 C 3.990 -- 1 N 1.022 25 C 0.969 66 H 0.957 67 H 0.930 25 6 C 3.987 -- 26 C 1.007 69 H 0.969 24 C 0.969 68 H 0.963 26 6 C 3.898 -- 25 C 1.007 70 H 0.962 27 O 0.939 71 H 0.767 2 Mo 0.107 27 8 O 2.153 -- 28 C 1.009 26 C 0.939 28 6 C 3.833 -- 29 N 1.325 37 C 1.207 27 O 1.009 29 7 N 2.989 -- 30 C 1.362 28 C 1.325 30 6 C 3.924 -- 31 N 1.451 29 N 1.362 72 H 0.956 31 7 N 2.971 -- 30 C 1.451 32 C 1.253 32 6 C 3.964 -- 31 N 1.253 33 C 1.252 37 C 1.237 33 6 C 3.898 -- 34 C 1.450 32 C 1.252 73 H 0.966 34 6 C 3.970 -- 33 C 1.450 35 C 1.399 74 H 0.964 35 6 C 3.929 -- 34 C 1.399 36 N 1.346 75 H 0.965 36 7 N 2.882 -- 35 C 1.346 37 C 1.263 37 6 C 3.966 -- 36 N 1.263 32 C 1.237 28 C 1.207 38 6 C 3.983 -- 11 N 1.009 39 C 0.986 76 H 0.962 77 H 0.949 39 6 C 3.965 -- 40 C 0.998 38 C 0.986 78 H 0.958 79 H 0.831 40 6 C 3.915 -- 39 C 0.998 80 H 0.968 81 H 0.959 41 O 0.937 41 8 O 2.311 -- 42 C 1.148 40 C 0.937 42 6 C 3.928 -- 43 N 1.411 51 C 1.164 41 O 1.148 43 7 N 3.034 -- 42 C 1.411 44 C 1.256 44 6 C 3.848 -- 45 N 1.555 43 N 1.256 82 H 0.856 45 7 N 3.012 -- 44 C 1.555 46 C 1.229 46 6 C 3.974 -- 47 C 1.277 51 C 1.259 45 N 1.229 47 6 C 3.982 -- 48 C 1.551 46 C 1.277 83 H 0.963 50 N 0.105 48 6 C 3.972 -- 47 C 1.551 49 C 1.309 84 H 0.956 49 6 C 3.960 -- 50 N 1.533 48 C 1.309 85 H 0.953 50 7 N 3.060 -- 49 C 1.533 51 C 1.308 47 C 0.105 51 6 C 3.983 -- 50 N 1.308 46 C 1.259 42 C 1.164 52 6 C 3.957 -- 3 N 1.003 53 C 0.974 87 H 0.964 86 H 0.883 53 6 C 3.980 -- 54 C 0.997 52 C 0.974 89 H 0.969 88 H 0.928 54 6 C 3.916 -- 53 C 0.997 90 H 0.966 91 H 0.964 55 O 0.937 55 8 O 2.155 -- 56 C 1.009 54 C 0.937 56 6 C 3.825 -- 57 N 1.336 65 C 1.220 55 O 1.009 57 7 N 2.973 -- 58 C 1.362 56 C 1.336 58 6 C 3.924 -- 59 N 1.426 57 N 1.362 92 H 0.954 59 7 N 2.964 -- 58 C 1.426 60 C 1.241 60 6 C 3.966 -- 61 C 1.295 59 N 1.241 65 C 1.228 61 6 C 3.887 -- 62 C 1.373 60 C 1.295 93 H 0.968 62 6 C 3.937 -- 63 C 1.456 61 C 1.373 94 H 0.968 63 6 C 3.930 -- 62 C 1.456 64 N 1.354 95 H 0.965 64 7 N 2.857 -- 63 C 1.354 65 C 1.262 65 6 C 3.966 -- 64 N 1.262 60 C 1.228 56 C 1.220 66 1 H 0.995 -- 24 C 0.957 67 1 H 0.998 -- 24 C 0.930 68 1 H 0.991 -- 25 C 0.963 69 1 H 0.996 -- 25 C 0.969 70 1 H 0.996 -- 26 C 0.962 71 1 H 0.926 -- 26 C 0.767 2 Mo 0.122 72 1 H 0.998 -- 30 C 0.956 73 1 H 0.996 -- 33 C 0.966 74 1 H 0.994 -- 34 C 0.964 75 1 H 0.999 -- 35 C 0.965 76 1 H 0.993 -- 38 C 0.962 77 1 H 0.998 -- 38 C 0.949 78 1 H 0.993 -- 39 C 0.958 79 1 H 0.946 -- 39 C 0.831 80 1 H 0.999 -- 40 C 0.968 81 1 H 0.986 -- 40 C 0.959 82 1 H 0.928 -- 44 C 0.856 83 1 H 0.993 -- 47 C 0.963 84 1 H 0.984 -- 48 C 0.956 85 1 H 0.987 -- 49 C 0.953 86 1 H 0.956 -- 52 C 0.883 87 1 H 0.999 -- 52 C 0.964 88 1 H 0.991 -- 53 C 0.928 89 1 H 0.991 -- 53 C 0.969 90 1 H 0.997 -- 54 C 0.966 91 1 H 0.991 -- 54 C 0.964 92 1 H 0.998 -- 58 C 0.954 93 1 H 0.997 -- 61 C 0.968 94 1 H 0.996 -- 62 C 0.968 95 1 H 0.999 -- 63 C 0.965 96 7 N 3.120 -- 97 H 0.799 98 H 0.798 99 H 0.751 2 Mo 0.560 97 1 H 0.859 -- 96 N 0.799 98 1 H 0.850 -- 96 N 0.798 99 1 H 0.831 -- 96 N 0.751 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 8.782 3.738 4.759 full: 7.531 3.405 3.593 22.908 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -250.446 -28.908 49.871 30.824 48.817 200.575 q+dip: -221.269 -27.228 45.069 35.558 45.601 176.200 full: -227.348 -26.756 53.377 35.873 44.500 173.971 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 817.7956744 center of mass at/Å : -5.4016417 0.7033131 3.1431342 moments of inertia/u·Å² : 0.7622033E+04 0.8051578E+04 0.1184265E+05 rotational constants/cm⁻¹ : 0.2211698E-02 0.2093705E-02 0.1423467E-02 * 106 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9798157 (max) 2 42 Mo 3 7 N 1.9274996 3 7 N 4 6 C 1.4407523 4 6 C 5 6 C 1.5409918 5 6 C 6 7 N 1.4671657 6 7 N 7 6 C 1.4714778 1 7 N 8 6 C 1.4548733 7 6 C 8 6 C 1.5226511 6 7 N 9 6 C 1.4735989 9 6 C 10 6 C 1.5302378 2 42 Mo 11 7 N 1.9521825 10 6 C 11 7 N 1.4506429 8 6 C 12 1 H 1.0979765 8 6 C 13 1 H 1.1001567 7 6 C 14 1 H 1.0920191 7 6 C 15 1 H 1.0953377 10 6 C 16 1 H 1.0993612 10 6 C 17 1 H 1.1003869 9 6 C 18 1 H 1.0914924 9 6 C 19 1 H 1.0955355 4 6 C 20 1 H 1.1006531 4 6 C 21 1 H 1.0998912 5 6 C 22 1 H 1.0921025 5 6 C 23 1 H 1.0966800 1 7 N 24 6 C 1.4343728 24 6 C 25 6 C 1.5460024 25 6 C 26 6 C 1.5172694 26 6 C 27 8 O 1.4240461 27 8 O 28 6 C 1.3760421 28 6 C 29 7 N 1.3264236 29 7 N 30 6 C 1.3243255 30 6 C 31 7 N 1.3082475 31 7 N 32 6 C 1.3450889 32 6 C 33 6 C 1.4088300 33 6 C 34 6 C 1.3831182 34 6 C 35 6 C 1.3870779 35 6 C 36 7 N 1.3406762 28 6 C 37 6 C 1.4085703 32 6 C 37 6 C 1.4048638 36 7 N 37 6 C 1.3419995 11 7 N 38 6 C 1.4412818 38 6 C 39 6 C 1.5245732 39 6 C 40 6 C 1.5182181 40 6 C 41 8 O 1.4271587 41 8 O 42 6 C 1.3266909 42 6 C 43 7 N 1.3163908 43 7 N 44 6 C 1.3523638 44 6 C 45 7 N 1.2951993 45 7 N 46 6 C 1.3627214 46 6 C 47 6 C 1.4103879 47 6 C 48 6 C 1.3713912 48 6 C 49 6 C 1.4080732 49 6 C 50 7 N 1.3082556 42 6 C 51 6 C 1.4280321 46 6 C 51 6 C 1.4144310 50 7 N 51 6 C 1.3398148 3 7 N 52 6 C 1.4397624 52 6 C 53 6 C 1.5400929 53 6 C 54 6 C 1.5288675 54 6 C 55 8 O 1.4315332 55 8 O 56 6 C 1.3827918 56 6 C 57 7 N 1.3224274 57 7 N 58 6 C 1.3193603 58 6 C 59 7 N 1.3096967 59 7 N 60 6 C 1.3492380 60 6 C 61 6 C 1.4018325 61 6 C 62 6 C 1.3963574 62 6 C 63 6 C 1.3768214 63 6 C 64 7 N 1.3394459 56 6 C 65 6 C 1.4070436 60 6 C 65 6 C 1.4098449 64 7 N 65 6 C 1.3468155 24 6 C 66 1 H 1.1001395 24 6 C 67 1 H 1.0973852 25 6 C 68 1 H 1.0891820 25 6 C 69 1 H 1.0921165 26 6 C 70 1 H 1.0983604 2 42 Mo 71 1 H 1.7785853 26 6 C 71 1 H 1.1215820 30 6 C 72 1 H 1.0819516 33 6 C 73 1 H 1.0776559 34 6 C 74 1 H 1.0778846 35 6 C 75 1 H 1.0821138 38 6 C 76 1 H 1.0946355 38 6 C 77 1 H 1.1045145 39 6 C 78 1 H 1.0946453 39 6 C 79 1 H 1.1041359 40 6 C 80 1 H 1.0997997 40 6 C 81 1 H 1.0931209 44 6 C 82 1 H 1.0788404 47 6 C 83 1 H 1.0789971 48 6 C 84 1 H 1.0783079 49 6 C 85 1 H 1.0810526 52 6 C 86 1 H 1.0880639 52 6 C 87 1 H 1.0995794 53 6 C 88 1 H 1.0946063 53 6 C 89 1 H 1.0899268 54 6 C 90 1 H 1.0936670 54 6 C 91 1 H 1.0931444 58 6 C 92 1 H 1.0786986 61 6 C 93 1 H 1.0774469 62 6 C 94 1 H 1.0776427 63 6 C 95 1 H 1.0852633 96 7 N 97 1 H 1.0137900 96 7 N 98 1 H 1.0092349 (min) 96 7 N 99 1 H 1.0236216 * 7 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 42 1.0920489 1.1215820 1.0774469 6 C 6 C 24 1.4493992 1.5460024 1.3713912 1 H 7 N 3 1.0155488 1.0236216 1.0092349 6 C 7 N 27 1.3712007 1.4735989 1.2951993 6 C 8 O 6 1.3947105 1.4315332 1.3266909 1 H 42 Mo 1 1.7785853 1.7785853 1.7785853 7 N 42 Mo 3 1.9531660 1.9798157 1.9274996 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 13.46 31.20 39.35 49.36 57.15 61.57 eigval : 66.62 69.15 72.44 77.85 89.87 96.44 eigval : 97.81 113.17 115.17 127.57 129.74 134.50 eigval : 136.90 143.47 151.27 164.49 168.79 175.57 eigval : 177.57 182.05 186.33 193.23 203.60 211.28 eigval : 212.64 220.96 229.36 240.18 247.88 250.56 eigval : 255.70 261.47 265.96 270.00 272.05 280.95 eigval : 287.26 292.71 299.82 315.35 326.27 333.05 eigval : 349.91 360.43 370.73 379.94 384.16 385.38 eigval : 390.97 396.32 401.00 406.18 414.10 429.11 eigval : 439.39 442.66 454.08 459.17 461.98 469.50 eigval : 470.58 478.59 484.42 487.94 499.56 504.02 eigval : 509.16 515.58 517.88 519.33 533.20 542.73 eigval : 545.01 554.18 560.11 580.72 583.10 588.40 eigval : 593.47 603.08 612.31 615.96 620.16 626.65 eigval : 643.10 663.59 699.18 709.29 717.18 737.59 eigval : 758.57 763.46 765.62 770.01 773.79 780.67 eigval : 789.08 793.26 818.48 825.53 829.48 831.76 eigval : 836.65 846.87 856.20 857.06 857.30 859.01 eigval : 862.39 881.34 884.05 885.47 890.15 895.32 eigval : 902.05 908.00 909.01 910.56 918.49 930.18 eigval : 933.58 943.42 953.33 966.24 971.11 986.78 eigval : 992.04 1013.54 1023.45 1025.88 1035.99 1049.11 eigval : 1049.67 1060.12 1062.78 1065.56 1067.33 1070.82 eigval : 1071.85 1075.43 1078.40 1083.63 1083.96 1087.56 eigval : 1099.25 1104.78 1107.73 1118.81 1122.79 1124.59 eigval : 1125.57 1127.97 1133.85 1134.79 1141.14 1143.17 eigval : 1158.47 1176.32 1179.10 1180.42 1183.72 1190.45 eigval : 1193.72 1203.01 1203.68 1207.05 1209.20 1210.23 eigval : 1217.05 1218.27 1220.44 1222.14 1222.64 1229.21 eigval : 1237.85 1239.22 1243.80 1245.69 1257.25 1259.97 eigval : 1262.50 1285.34 1287.76 1292.93 1294.36 1301.36 eigval : 1304.96 1306.92 1308.39 1316.53 1317.51 1319.28 eigval : 1321.31 1322.70 1327.82 1333.39 1336.54 1340.17 eigval : 1342.33 1347.69 1348.64 1350.48 1358.66 1361.54 eigval : 1362.72 1368.48 1375.79 1388.13 1397.23 1404.61 eigval : 1411.16 1412.06 1419.25 1422.38 1425.33 1429.69 eigval : 1431.52 1433.11 1439.24 1442.60 1443.33 1449.55 eigval : 1450.97 1452.32 1453.33 1459.74 1463.29 1467.94 eigval : 1476.76 1482.75 1483.32 1487.40 1488.33 1522.36 eigval : 1524.40 1539.31 1558.54 1562.96 1572.90 1586.00 eigval : 2711.59 2802.69 2828.41 2848.59 2849.58 2853.11 eigval : 2877.34 2877.96 2883.72 2885.37 2889.10 2889.77 eigval : 2905.06 2920.05 2925.27 2936.78 2940.37 2940.84 eigval : 2950.40 2953.57 2959.53 2965.15 2970.04 2974.13 eigval : 2981.49 2986.60 2987.42 3000.22 3009.45 3011.79 eigval : 3030.77 3048.59 3052.97 3074.79 3077.40 3079.78 eigval : 3098.61 3105.07 3106.35 3110.94 3115.03 3116.72 eigval : 3254.61 3436.69 3549.94 reduced masses (amu) 1: 17.73 2: 18.43 3: 20.36 4: 14.80 5: 16.44 6: 21.65 7: 13.33 8: 15.77 9: 11.82 10: 18.68 11: 13.86 12: 14.31 13: 13.34 14: 12.22 15: 13.76 16: 14.56 17: 12.83 18: 13.57 19: 18.46 20: 15.38 21: 12.49 22: 11.75 23: 19.01 24: 11.82 25: 15.97 26: 15.10 27: 12.08 28: 13.42 29: 10.73 30: 18.53 31: 17.00 32: 13.62 33: 12.47 34: 12.34 35: 17.66 36: 11.84 37: 16.13 38: 13.95 39: 11.20 40: 11.73 41: 12.55 42: 26.88 43: 13.37 44: 16.43 45: 15.74 46: 11.78 47: 10.55 48: 13.22 49: 15.50 50: 17.28 51: 14.88 52: 18.11 53: 15.18 54: 8.25 55: 11.50 56: 9.87 57: 11.23 58: 13.17 59: 11.63 60: 10.33 61: 10.90 62: 11.00 63: 11.12 64: 13.83 65: 13.51 66: 13.79 67: 10.79 68: 12.47 69: 11.35 70: 13.81 71: 11.20 72: 12.85 73: 11.56 74: 11.78 75: 12.05 76: 12.61 77: 12.62 78: 13.27 79: 12.21 80: 11.87 81: 12.40 82: 12.32 83: 10.87 84: 12.37 85: 12.66 86: 11.85 87: 11.87 88: 9.53 89: 10.77 90: 10.42 91: 7.54 92: 11.77 93: 11.25 94: 11.41 95: 10.81 96: 12.39 97: 10.27 98: 11.29 99: 3.81 100: 12.02 101: 12.01 102: 11.51 103: 11.54 104: 11.79 105: 6.74 106: 4.76 107: 7.50 108: 4.80 109: 5.92 110: 4.25 111: 6.48 112: 5.68 113: 10.52 114: 11.49 115: 9.08 116: 3.40 117: 5.01 118: 3.97 119: 4.30 120: 4.72 121: 3.63 122: 3.48 123: 7.66 124: 7.31 125: 8.10 126: 3.44 127: 11.95 128: 10.01 129: 10.96 130: 4.74 131: 3.72 132: 3.46 133: 8.43 134: 8.93 135: 7.93 136: 7.97 137: 8.66 138: 8.27 139: 11.91 140: 8.59 141: 7.70 142: 7.96 143: 8.00 144: 9.71 145: 8.99 146: 7.07 147: 9.99 148: 8.71 149: 6.85 150: 8.20 151: 10.35 152: 8.34 153: 8.08 154: 6.68 155: 7.95 156: 6.17 157: 8.37 158: 8.31 159: 7.60 160: 4.41 161: 6.51 162: 6.62 163: 5.19 164: 8.81 165: 6.61 166: 6.43 167: 8.29 168: 7.04 169: 7.81 170: 3.41 171: 6.19 172: 9.43 173: 7.79 174: 6.24 175: 4.38 176: 5.14 177: 4.69 178: 5.32 179: 5.23 180: 6.77 181: 4.61 182: 8.22 183: 4.43 184: 6.04 185: 7.19 186: 5.31 187: 4.81 188: 4.33 189: 4.14 190: 5.49 191: 3.86 192: 4.32 193: 4.33 194: 4.05 195: 4.20 196: 10.47 197: 9.95 198: 5.52 199: 8.34 200: 4.67 201: 9.11 202: 4.01 203: 3.77 204: 4.52 205: 3.98 206: 3.86 207: 3.95 208: 5.52 209: 4.35 210: 4.77 211: 5.15 212: 7.97 213: 4.04 214: 7.61 215: 10.64 216: 5.90 217: 8.03 218: 11.60 219: 10.96 220: 11.46 221: 4.82 222: 8.16 223: 5.80 224: 8.07 225: 3.42 226: 9.86 227: 2.94 228: 4.89 229: 5.27 230: 1.98 231: 4.40 232: 5.16 233: 7.44 234: 1.98 235: 10.86 236: 6.20 237: 2.46 238: 3.25 239: 7.13 240: 10.94 241: 11.82 242: 1.96 243: 1.89 244: 1.87 245: 1.88 246: 11.61 247: 11.57 248: 11.29 249: 11.89 250: 12.15 251: 11.76 252: 12.28 253: 1.59 254: 1.73 255: 1.72 256: 1.94 257: 1.94 258: 1.84 259: 1.76 260: 1.71 261: 1.52 262: 1.49 263: 1.71 264: 1.66 265: 1.58 266: 1.64 267: 1.75 268: 1.76 269: 1.75 270: 1.69 271: 1.73 272: 1.77 273: 1.55 274: 1.88 275: 1.76 276: 1.74 277: 1.75 278: 1.81 279: 1.74 280: 1.79 281: 1.77 282: 1.69 283: 1.76 284: 1.77 285: 1.78 286: 1.79 287: 1.91 288: 1.83 289: 1.81 290: 1.80 291: 1.80 292: 1.91 293: 1.89 294: 1.88 295: 1.91 296: 1.89 297: 1.58 IR intensities (km·mol⁻¹) 1: 10.15 2: 17.19 3: 1.19 4: 21.07 5: 32.82 6: 14.26 7: 36.70 8: 11.75 9: 8.81 10: 19.26 11: 19.74 12: 12.24 13: 5.55 14: 26.14 15: 6.07 16: 11.19 17: 29.67 18: 27.66 19: 24.15 20: 18.29 21: 8.57 22:138.75 23: 34.39 24: 19.13 25: 4.48 26: 5.39 27: 4.54 28: 89.54 29: 2.76 30: 67.71 31: 78.96 32: 7.86 33: 24.92 34: 26.78 35: 0.92 36: 5.99 37: 12.80 38: 76.06 39: 6.96 40:109.21 41: 21.43 42: 6.67 43: 4.28 44: 2.15 45: 3.30 46: 18.74 47: 23.34 48: 34.24 49: 42.56 50: 1.22 51: 8.74 52: 83.65 53: 2.35 54: 10.24 55: 76.42 56: 19.64 57: 11.34 58: 50.58 59: 79.75 60: 13.61 61: 94.71 62: 44.75 63: 73.49 64: 93.25 65: 31.99 66: 4.53 67: 1.79 68: 26.84 69: 67.78 70: 34.17 71: 22.37 72: 11.49 73: 38.98 74:149.53 75: 38.89 76: 71.46 77: 16.54 78:156.36 79: 2.46 80: 39.97 81: 0.46 82: 7.90 83: 29.44 84: 44.13 85: 40.89 86: 12.66 87: 4.15 88: 24.98 89: 24.63 90: 7.71 91: 16.45 92: 35.74 93: 23.51 94: 5.60 95: 4.68 96: 59.57 97: 0.87 98: 48.95 99: 49.81 100: 21.07 101: 3.68 102:167.31 103: 20.74 104: 42.69 105: 11.21 106:131.99 107:146.38 108: 6.96 109:128.59 110: 35.35 111: 30.34 112: 89.14 113: 18.05 114:142.65 115: 12.50 116: 4.63 117: 57.53 118: 9.19 119: 26.51 120: 52.89 121: 43.27 122: 65.52 123:191.34 124:635.27 125: 39.97 126: 38.06 127: 81.12 128: 63.84 129: 52.95 130: 37.50 131: 6.05 132:147.70 133: 59.12 134: 17.28 135: 17.90 136: 24.70 137: 14.58 138: 12.08 139: 40.11 140:203.59 141: 35.83 142:199.77 143: 53.69 144:202.59 145:219.06 146: 0.59 147: 49.95 148: 39.12 149: 28.91 150: 10.36 151:201.92 152: 42.57 153: 58.25 154: 12.59 155: 21.84 156:103.58 157: 37.22 158:101.79 159:123.35 160: 55.11 161:142.92 162: 33.97 163: 86.78 164: 72.03 165: 80.26 166: 23.31 167: 43.35 168: 94.21 169: 96.16 170: 43.98 171: 9.06 172: 4.97 173:105.29 174: 8.57 175:200.70 176: 12.92 177: 11.06 178:193.46 179: 30.43 180: 61.33 181: 8.08 182:407.26 183: 57.80 184:157.10 185: 82.58 186: 45.96 187:128.63 188: 67.64 189: 53.38 190:135.02 191:455.32 192: 39.73 193: 17.16 194:160.74 195: 55.48 196:102.13 197: 38.35 198: 17.22 199:143.37 200: 6.76 201:159.02 202:157.38 203: 17.12 204: 5.47 205: 25.46 206: 8.50 207: 64.99 208:121.91 209:591.34 210: 45.07 211: 57.61 212:131.99 213: 8.48 214: 89.81 215:199.40 216: 38.69 217:244.07 218: 77.18 219:240.07 220:385.73 221:104.41 222:342.76 223:175.09 224: 24.05 225: 17.08 226:360.70 227: 16.86 228:156.08 229:113.47 230: 32.99 231: 57.21 232: 15.62 233: 54.24 234: 23.53 235:103.30 236:332.32 237:458.68 238: 79.42 239:113.38 240:174.00 241:170.68 242:122.75 243: 12.73 244: 33.82 245:296.47 246: 53.66 247:171.08 248:181.44 249:203.45 250: 48.28 251:847.45 252:190.80 253: 72.23 254:187.67 255: 39.25 256:148.26 257: 20.77 258: 41.60 259: 48.19 260:192.83 261: 65.37 262: 99.59 263:516.88 264:256.01 265: 89.29 266:****** 267: 5.38 268: 2.54 269:694.34 270: 91.50 271: 42.88 272: 17.25 273: 71.69 274: 49.84 275: 28.52 276:158.18 277: 32.38 278:116.73 279: 4.37 280:103.33 281:272.01 282: 18.89 283: 8.01 284:144.40 285:363.28 286:120.91 287:557.12 288: 37.32 289: 15.66 290: 49.91 291: 26.61 292: 39.87 293: 27.95 294: 65.50 295:****** 296: 42.83 297:502.22 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 280: 0.00 281: 0.00 282: 0.00 283: 0.00 284: 0.00 285: 0.00 286: 0.00 287: 0.00 288: 0.00 289: 0.00 290: 0.00 291: 0.00 292: 0.00 293: 0.00 294: 0.00 295: 0.00 296: 0.00 297: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo ................................................... : SETUP : :.................................................: : # frequencies 291 : : # imaginary freq. 0 : : linear? false : : only rotor calc. false : : symmetry c1 : : rotational number 1 : : scaling factor 1.0000000 : : rotor cutoff 50.0000000 cm⁻¹ : : imag. cutoff -20.0000000 cm⁻¹ : :.................................................: mode ω/cm⁻¹ T·S(HO)/kcal·mol⁻¹ T·S(FR)/kcal·mol⁻¹ T·S(vib) ------------------------------------------------------------------------ 1 13.46 -2.21229 ( 0.52%) -1.44517 ( 99.48%) -1.44918 2 31.20 -1.71490 ( 13.16%) -1.19627 ( 86.84%) -1.26453 3 39.35 -1.57773 ( 27.72%) -1.12752 ( 72.28%) -1.25231 4 49.36 -1.44388 ( 48.72%) -1.06035 ( 51.28%) -1.24719 5 57.15 -1.35755 ( 63.06%) -1.01695 ( 36.94%) -1.23172 6 61.57 -1.31368 ( 69.70%) -0.99486 ( 30.30%) -1.21706 7 66.62 -1.26735 ( 75.92%) -0.97151 ( 24.08%) -1.19610 8 69.15 -1.24551 ( 78.53%) -0.96050 ( 21.47%) -1.18432 9 72.44 -1.21818 ( 81.51%) -0.94670 ( 18.49%) -1.16797 10 77.85 -1.17598 ( 85.46%) -0.92537 ( 14.54%) -1.13955 11 89.87 -1.09206 ( 91.26%) -0.88283 ( 8.74%) -1.07377 12 96.44 -1.05099 ( 93.26%) -0.86195 ( 6.74%) -1.03825 13 97.81 -1.04280 ( 93.61%) -0.85778 ( 6.39%) -1.03097 14 113.17 -0.95819 ( 96.33%) -0.81455 ( 3.67%) -0.95292 15 115.17 -0.94808 ( 96.57%) -0.80937 ( 3.43%) -0.94332 16 127.57 -0.88918 ( 97.69%) -0.77907 ( 2.31%) -0.88664 17 129.74 -0.87951 ( 97.84%) -0.77408 ( 2.16%) -0.87723 18 134.50 -0.85889 ( 98.13%) -0.76341 ( 1.87%) -0.85710 19 136.90 -0.84875 ( 98.25%) -0.75816 ( 1.75%) -0.84717 20 143.47 -0.82203 ( 98.55%) -0.74428 ( 1.45%) -0.82090 21 151.27 -0.79193 ( 98.82%) -0.72859 ( 1.18%) -0.79119 22 164.49 -0.74464 ( 99.15%) -0.70378 ( 0.85%) -0.74429 23 168.79 -0.73015 ( 99.24%) -0.69613 ( 0.76%) -0.72989 24 175.57 -0.70810 ( 99.35%) -0.68446 ( 0.65%) -0.70794 25 177.57 -0.70178 ( 99.38%) -0.68110 ( 0.62%) -0.70165 26 182.05 -0.68793 ( 99.43%) -0.67373 ( 0.57%) -0.68785 27 186.33 -0.67503 ( 99.48%) -0.66685 ( 0.52%) -0.67499 28 193.23 -0.65492 ( 99.55%) -0.65607 ( 0.45%) -0.65493 29 203.60 -0.62621 ( 99.64%) -0.64058 ( 0.36%) -0.62626 30 211.28 -0.60602 ( 99.69%) -0.62962 ( 0.31%) -0.60610 31 212.64 -0.60252 ( 99.70%) -0.62771 ( 0.30%) -0.60260 32 220.96 -0.58175 ( 99.74%) -0.61634 ( 0.26%) -0.58184 33 229.36 -0.56169 ( 99.77%) -0.60529 ( 0.23%) -0.56179 34 240.18 -0.53712 ( 99.81%) -0.59163 ( 0.19%) -0.53722 35 247.88 -0.52045 ( 99.83%) -0.58229 ( 0.17%) -0.52055 36 250.56 -0.51479 ( 99.84%) -0.57910 ( 0.16%) -0.51489 37 255.70 -0.50416 ( 99.85%) -0.57309 ( 0.15%) -0.50426 38 261.47 -0.49252 ( 99.87%) -0.56647 ( 0.13%) -0.49262 39 265.96 -0.48369 ( 99.88%) -0.56143 ( 0.12%) -0.48379 40 270.00 -0.47590 ( 99.88%) -0.55696 ( 0.12%) -0.47600 41 272.05 -0.47201 ( 99.89%) -0.55472 ( 0.11%) -0.47211 42 280.95 -0.45553 ( 99.90%) -0.54519 ( 0.10%) -0.45562 43 287.26 -0.44426 ( 99.91%) -0.53861 ( 0.09%) -0.44435 44 292.71 -0.43478 ( 99.91%) -0.53305 ( 0.09%) -0.43486 45 299.82 -0.42275 ( 99.92%) -0.52594 ( 0.08%) -0.42283 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.704E+18 27710.522 182.559 167.102 ROT 0.651E+08 888.752 2.981 38.735 INT 0.459E+26 28599.274 185.540 205.837 TR 0.226E+29 1481.254 4.968 45.961 TOT 30080.5283 190.5079 251.7986 1053.5252 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.479364E-01 0.833441E+00 0.119638E+00 0.713803E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -154.813076806683 Eh :: ::.................................................:: :: total energy -155.526879769394 Eh :: :: zero point energy 0.785504218688 Eh :: :: G(RRHO) w/o ZPVE -0.071701255978 Eh :: :: G(RRHO) contrib. 0.713802962710 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -155.526879769394 Eh | | TOTAL ENTHALPY -154.693439177521 Eh | | TOTAL FREE ENERGY -154.813076806683 Eh | | GRADIENT NORM 0.000446081450 Eh/α | | HOMO-LUMO GAP 0.330368639837 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:35:22.247 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 49.851 sec * cpu-time: 0 d, 0 h, 9 min, 37.891 sec * ratio c/w: 11.592 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.694 sec * cpu-time: 0 d, 0 h, 0 min, 5.399 sec * ratio c/w: 7.779 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 27.016 sec * cpu-time: 0 d, 0 h, 5 min, 21.801 sec * ratio c/w: 11.912 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 21.907 sec * cpu-time: 0 d, 0 h, 4 min, 8.681 sec * ratio c/w: 11.352 speedup