----------------------------------------------------------- | ===================== | | 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 09:44:13.089 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 0 --ohess -- orca.xyz hostname : node070 coordinate file : orca.xyz omp threads : 8 molecular fragmentation (1/2 indicates fragments): 111111111111211111111111111111111111111111111111111111111111111111111111 111111111111111111111111111111111111111111111111111111111 # atoms in fragment 1/2: 128 1 fragment masses (1/2) : 860.01 1.01 CMA distance (Bohr) : 9.710 constraining FC (au) : 0.0500 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 300 : : # atomic orbitals 299 : : # shells 185 : : # electrons 316 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? true : : 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 -176.0022200 -0.176002E+03 0.451E-05 2.18 0.0 T 2 -176.0022200 0.390514E-10 0.660E-05 2.18 133.4 T 3 -176.0022200 -0.547118E-10 0.213E-05 2.18 413.9 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7761417 -21.1199 ... ... ... ... 152 2.0000 -0.4310982 -11.7308 153 2.0000 -0.4295317 -11.6882 154 2.0000 -0.4235330 -11.5249 155 2.0000 -0.4114631 -11.1965 156 2.0000 -0.4008699 -10.9082 157 2.0000 -0.3889155 -10.5829 158 2.0000 -0.3795885 -10.3291 (HOMO) 159 -0.2993133 -8.1447 (LUMO) 160 -0.2877971 -7.8314 161 -0.2508235 -6.8253 162 -0.2469902 -6.7209 163 -0.2423490 -6.5947 ... ... ... 299 1.8175853 49.4590 ------------------------------------------------------------- HL-Gap 0.0802752 Eh 2.1844 eV Fermi-level -0.3394509 Eh -9.2369 eV SCC (total) 0 d, 0 h, 0 min, 0.135 sec SCC setup ... 0 min, 0.003 sec ( 2.325%) Dispersion ... 0 min, 0.003 sec ( 1.983%) classical contributions ... 0 min, 0.000 sec ( 0.232%) integral evaluation ... 0 min, 0.013 sec ( 9.420%) iterations ... 0 min, 0.039 sec ( 28.746%) molecular gradient ... 0 min, 0.076 sec ( 56.227%) printout ... 0 min, 0.001 sec ( 1.045%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -174.069939753043 Eh :: :: total w/o Gsasa/hb -174.024162151177 Eh :: :: gradient norm 0.100146020775 Eh/a0 :: :: HOMO-LUMO gap 2.184398573376 eV :: ::.................................................:: :: SCC energy -176.002219988747 Eh :: :: -> isotropic ES 0.294410498617 Eh :: :: -> anisotropic ES 0.015422324710 Eh :: :: -> anisotropic XC 0.077518328387 Eh :: :: -> dispersion -0.161352266616 Eh :: :: -> Gsolv -0.093320948314 Eh :: :: -> Gelec -0.047543346448 Eh :: :: -> Gsasa -0.050301481738 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.923102953467 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000017436 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 387 : : ANC micro-cycles 20 : : degrees of freedom 381 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0005559748567089E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010039 0.010048 0.010056 0.010110 0.010216 0.010257 0.010295 0.010361 0.010493 0.010572 0.010787 Highest eigenvalues 2.051059 2.079659 2.095886 2.415367 2.423967 2.438777 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -176.0022200 -0.176002E+03 0.237E-05 2.18 0.0 T 2 -176.0022200 0.804334E-11 0.511E-05 2.18 172.2 T 3 -176.0022200 -0.110845E-10 0.307E-06 2.18 2871.9 T SCC iter. ... 0 min, 0.038 sec gradient ... 0 min, 0.075 sec * total energy : -174.0699398 Eh change -0.3637979E-11 Eh gradient norm : 0.1001456 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3647048 α lambda -0.1978735E-01 maximum displ.: 0.0917709 α in ANC's #150, #149, #80, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -176.0958782 -0.176096E+03 0.186E-01 2.26 0.0 T 2 -176.0938290 0.204922E-02 0.363E-01 2.21 1.0 T 3 -176.0967026 -0.287366E-02 0.709E-02 2.23 1.0 T 4 -176.0962837 0.418922E-03 0.741E-02 2.25 1.0 T 5 -176.0967164 -0.432697E-03 0.168E-02 2.23 1.0 T 6 -176.0967277 -0.112623E-04 0.942E-03 2.23 1.0 T 7 -176.0967280 -0.345614E-06 0.545E-03 2.23 1.6 T 8 -176.0967283 -0.267245E-06 0.178E-03 2.23 4.9 T 9 -176.0967283 -0.443327E-07 0.118E-03 2.23 7.5 T 10 -176.0967283 -0.845068E-08 0.608E-04 2.23 14.5 T 11 -176.0967283 -0.483993E-08 0.273E-04 2.23 32.2 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.075 sec * total energy : -174.0829619 Eh change -0.1302216E-01 Eh gradient norm : 0.0348173 Eh/α predicted -0.1120968E-01 ( -13.92%) displ. norm : 0.3569517 α lambda -0.5581752E-02 maximum displ.: 0.0847975 α in ANC's #50, #71, #38, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -176.1463736 -0.176146E+03 0.159E-01 2.34 0.0 T 2 -176.1454791 0.894510E-03 0.327E-01 2.32 1.0 T 3 -176.1467315 -0.125234E-02 0.440E-02 2.32 1.0 T 4 -176.1466430 0.884117E-04 0.468E-02 2.33 1.0 T 5 -176.1467385 -0.954574E-04 0.138E-02 2.33 1.0 T 6 -176.1467399 -0.140688E-05 0.658E-03 2.32 1.3 T 7 -176.1467413 -0.139879E-05 0.384E-03 2.32 2.3 T 8 -176.1467415 -0.212409E-06 0.155E-03 2.32 5.7 T 9 -176.1467416 -0.536850E-07 0.908E-04 2.32 9.7 T 10 -176.1467416 -0.690747E-08 0.479E-04 2.32 18.4 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.075 sec * total energy : -174.0860512 Eh change -0.3089288E-02 Eh gradient norm : 0.0141888 Eh/α predicted -0.3146476E-02 ( 1.85%) displ. norm : 0.2889545 α lambda -0.1542587E-02 maximum displ.: 0.0811495 α in ANC's #38, #15, #27, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -176.1514502 -0.176151E+03 0.816E-02 2.30 0.0 T 2 -176.1511755 0.274737E-03 0.152E-01 2.29 1.0 T 3 -176.1515744 -0.398905E-03 0.312E-02 2.30 1.0 T 4 -176.1515531 0.212700E-04 0.309E-02 2.30 1.0 T 5 -176.1515770 -0.238992E-04 0.104E-02 2.29 1.0 T 6 -176.1515791 -0.209268E-05 0.360E-03 2.30 2.4 T 7 -176.1515791 -0.160477E-07 0.424E-03 2.30 2.1 T 8 -176.1515793 -0.174184E-06 0.111E-03 2.30 7.9 T 9 -176.1515793 -0.109369E-07 0.686E-04 2.30 12.8 T 10 -176.1515793 -0.131857E-07 0.305E-04 2.30 28.9 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.074 sec * total energy : -174.0869086 Eh change -0.8574165E-03 Eh gradient norm : 0.0102115 Eh/α predicted -0.8356933E-03 ( -2.53%) displ. norm : 0.2792391 α lambda -0.8407480E-03 maximum displ.: 0.0868080 α in ANC's #15, #27, #25, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -176.1477593 -0.176148E+03 0.519E-02 2.32 0.0 T 2 -176.1476880 0.713406E-04 0.946E-02 2.32 1.0 T 3 -176.1477998 -0.111872E-03 0.196E-02 2.32 1.0 T 4 -176.1477965 0.332320E-05 0.175E-02 2.32 1.0 T 5 -176.1478000 -0.352086E-05 0.107E-02 2.32 1.0 T 6 -176.1478013 -0.132123E-05 0.257E-03 2.32 3.4 T 7 -176.1478014 -0.289813E-07 0.189E-03 2.32 4.7 T 8 -176.1478015 -0.918726E-07 0.560E-04 2.32 15.7 T 9 -176.1478015 -0.292894E-08 0.431E-04 2.32 20.4 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.074 sec * total energy : -174.0874972 Eh change -0.5886007E-03 Eh gradient norm : 0.0071632 Eh/α predicted -0.4531536E-03 ( -23.01%) displ. norm : 0.3246635 α lambda -0.5796407E-03 maximum displ.: 0.1150993 α in ANC's #15, #25, #11, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -176.1446697 -0.176145E+03 0.436E-02 2.32 0.0 T 2 -176.1445652 0.104435E-03 0.848E-02 2.32 1.0 T 3 -176.1447126 -0.147376E-03 0.182E-02 2.33 1.0 T 4 -176.1447068 0.576932E-05 0.160E-02 2.33 1.0 T 5 -176.1447135 -0.665336E-05 0.103E-02 2.32 1.0 T 6 -176.1447154 -0.194776E-05 0.166E-03 2.32 5.3 T 7 -176.1447154 0.159894E-07 0.195E-03 2.32 4.5 T 8 -176.1447155 -0.133164E-06 0.491E-04 2.32 17.9 T 9 -176.1447155 -0.242522E-08 0.356E-04 2.32 24.7 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.074 sec * total energy : -174.0879118 Eh change -0.4145836E-03 Eh gradient norm : 0.0063402 Eh/α predicted -0.3203723E-03 ( -22.72%) displ. norm : 0.3530204 α lambda -0.4296905E-03 maximum displ.: 0.1215600 α in ANC's #11, #15, #25, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -176.1439350 -0.176144E+03 0.403E-02 2.32 0.0 T 2 -176.1438186 0.116414E-03 0.706E-02 2.32 1.0 T 3 -176.1439830 -0.164483E-03 0.193E-02 2.32 1.0 T 4 -176.1439663 0.167198E-04 0.178E-02 2.33 1.0 T 5 -176.1439839 -0.175589E-04 0.977E-03 2.32 1.0 T 6 -176.1439859 -0.198640E-05 0.173E-03 2.32 5.1 T 7 -176.1439859 -0.143329E-07 0.170E-03 2.32 5.2 T 8 -176.1439859 -0.409152E-07 0.418E-04 2.32 21.1 T 9 -176.1439859 -0.810587E-09 0.256E-04 2.32 34.5 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.074 sec * total energy : -174.0882422 Eh change -0.3304139E-03 Eh gradient norm : 0.0062071 Eh/α predicted -0.2416206E-03 ( -26.87%) displ. norm : 0.4244310 α lambda -0.4479685E-03 maximum displ.: 0.1559936 α in ANC's #11, #15, #25, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -176.1449096 -0.176145E+03 0.421E-02 2.32 0.0 T 2 -176.1448205 0.891236E-04 0.592E-02 2.31 1.0 T 3 -176.1449489 -0.128384E-03 0.254E-02 2.32 1.0 T 4 -176.1449153 0.336161E-04 0.221E-02 2.32 1.0 T 5 -176.1449497 -0.344781E-04 0.922E-03 2.31 1.0 T 6 -176.1449509 -0.112537E-05 0.143E-03 2.32 6.2 T 7 -176.1449509 0.456043E-08 0.182E-03 2.32 4.8 T 8 -176.1449509 -0.235466E-07 0.469E-04 2.32 18.8 T 9 -176.1449509 -0.234820E-08 0.184E-04 2.32 47.9 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.075 sec * total energy : -174.0885946 Eh change -0.3524138E-03 Eh gradient norm : 0.0062089 Eh/α predicted -0.2643378E-03 ( -24.99%) displ. norm : 0.4695081 α lambda -0.4429187E-03 maximum displ.: 0.1815275 α in ANC's #11, #7, #15, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -176.1462869 -0.176146E+03 0.447E-02 2.30 0.0 T 2 -176.1462524 0.344793E-04 0.455E-02 2.30 1.0 T 3 -176.1462940 -0.416452E-04 0.351E-02 2.30 1.0 T 4 -176.1462897 0.435423E-05 0.229E-02 2.30 1.0 T 5 -176.1463072 -0.175483E-04 0.804E-03 2.30 1.1 T 6 -176.1463081 -0.893873E-06 0.137E-03 2.30 6.4 T 7 -176.1463081 0.760102E-08 0.135E-03 2.30 6.5 T 8 -176.1463081 -0.361958E-07 0.651E-04 2.30 13.5 T 9 -176.1463081 -0.383355E-08 0.218E-04 2.30 40.4 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.075 sec * total energy : -174.0889428 Eh change -0.3481306E-03 Eh gradient norm : 0.0060095 Eh/α predicted -0.2702876E-03 ( -22.36%) displ. norm : 0.4789953 α lambda -0.3962545E-03 maximum displ.: 0.1904488 α in ANC's #11, #7, #13, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -176.1473033 -0.176147E+03 0.449E-02 2.29 0.0 T 2 -176.1472950 0.831103E-05 0.409E-02 2.28 1.0 T 3 -176.1473028 -0.785951E-05 0.341E-02 2.29 1.0 T 4 -176.1473090 -0.614879E-05 0.179E-02 2.29 1.0 T 5 -176.1473121 -0.316403E-05 0.546E-03 2.28 1.6 T 6 -176.1473124 -0.279500E-06 0.151E-03 2.28 5.8 T 7 -176.1473124 0.185659E-07 0.119E-03 2.28 7.4 T 8 -176.1473124 -0.426264E-07 0.549E-04 2.28 16.0 T 9 -176.1473124 -0.846319E-08 0.239E-04 2.28 36.8 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.075 sec * total energy : -174.0892536 Eh change -0.3108305E-03 Eh gradient norm : 0.0051021 Eh/α predicted -0.2435859E-03 ( -21.63%) displ. norm : 0.4832712 α lambda -0.3461672E-03 maximum displ.: 0.1928950 α in ANC's #11, #7, #1, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -176.1472212 -0.176147E+03 0.464E-02 2.27 0.0 T 2 -176.1472163 0.490196E-05 0.452E-02 2.26 1.0 T 3 -176.1472237 -0.741277E-05 0.312E-02 2.26 1.0 T 4 -176.1472273 -0.358053E-05 0.143E-02 2.26 1.0 T 5 -176.1472283 -0.982704E-06 0.425E-03 2.26 2.1 T 6 -176.1472284 -0.134837E-06 0.181E-03 2.26 4.9 T 7 -176.1472284 -0.140541E-07 0.125E-03 2.26 7.1 T 8 -176.1472284 -0.125455E-07 0.353E-04 2.26 25.0 T 9 -176.1472284 -0.840089E-09 0.251E-04 2.26 35.0 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.075 sec * total energy : -174.0895265 Eh change -0.2729156E-03 Eh gradient norm : 0.0043693 Eh/α predicted -0.2135115E-03 ( -21.77%) displ. norm : 0.4897796 α lambda -0.3167134E-03 maximum displ.: 0.1915543 α in ANC's #11, #7, #1, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -176.1471286 -0.176147E+03 0.486E-02 2.25 0.0 T 2 -176.1471213 0.726022E-05 0.557E-02 2.24 1.0 T 3 -176.1471343 -0.129736E-04 0.278E-02 2.24 1.0 T 4 -176.1471354 -0.110490E-05 0.156E-02 2.25 1.0 T 5 -176.1471367 -0.125811E-05 0.396E-03 2.24 2.2 T 6 -176.1471368 -0.148569E-06 0.168E-03 2.24 5.2 T 7 -176.1471369 -0.198719E-07 0.141E-03 2.24 6.2 T 8 -176.1471369 -0.111422E-07 0.342E-04 2.24 25.7 T 9 -176.1471369 -0.756245E-09 0.250E-04 2.24 35.2 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.075 sec * total energy : -174.0897708 Eh change -0.2442505E-03 Eh gradient norm : 0.0046806 Eh/α predicted -0.1963446E-03 ( -19.61%) displ. norm : 0.5063270 α lambda -0.2787493E-03 maximum displ.: 0.1887541 α in ANC's #11, #7, #1, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -176.1447251 -0.176145E+03 0.544E-02 2.23 0.0 T 2 -176.1447007 0.243977E-04 0.778E-02 2.23 1.0 T 3 -176.1447408 -0.400783E-04 0.270E-02 2.23 1.0 T 4 -176.1447381 0.264719E-05 0.198E-02 2.23 1.0 T 5 -176.1447422 -0.405012E-05 0.529E-03 2.23 1.7 T 6 -176.1447425 -0.319064E-06 0.219E-03 2.23 4.0 T 7 -176.1447425 -0.402137E-07 0.146E-03 2.23 6.0 T 8 -176.1447425 -0.167263E-07 0.418E-04 2.23 21.1 T 9 -176.1447425 0.630763E-09 0.292E-04 2.23 30.2 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.077 sec * total energy : -174.0899701 Eh change -0.1993512E-03 Eh gradient norm : 0.0065923 Eh/α predicted -0.1751111E-03 ( -12.16%) displ. norm : 0.4469402 α lambda -0.2925924E-03 maximum displ.: 0.1467058 α in ANC's #11, #1, #4, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -176.1485812 -0.176149E+03 0.466E-02 2.22 0.0 T 2 -176.1485781 0.305576E-05 0.618E-02 2.22 1.0 T 3 -176.1485935 -0.153545E-04 0.229E-02 2.22 1.0 T 4 -176.1485928 0.660410E-06 0.131E-02 2.22 1.0 T 5 -176.1485947 -0.190784E-05 0.660E-03 2.22 1.3 T 6 -176.1485950 -0.274063E-06 0.151E-03 2.22 5.8 T 7 -176.1485950 -0.168252E-07 0.159E-03 2.22 5.5 T 8 -176.1485950 -0.128932E-07 0.564E-04 2.22 15.6 T 9 -176.1485950 -0.333142E-08 0.168E-04 2.22 52.5 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.075 sec * total energy : -174.0901224 Eh change -0.1522721E-03 Eh gradient norm : 0.0076198 Eh/α predicted -0.1755230E-03 ( 15.27%) displ. norm : 0.3800019 α lambda -0.1948718E-03 maximum displ.: 0.1297690 α in ANC's #11, #1, #7, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -176.1445212 -0.176145E+03 0.423E-02 2.22 0.0 T 2 -176.1444657 0.554863E-04 0.749E-02 2.21 1.0 T 3 -176.1445436 -0.778924E-04 0.182E-02 2.22 1.0 T 4 -176.1445279 0.157405E-04 0.185E-02 2.22 1.0 T 5 -176.1445440 -0.160617E-04 0.514E-03 2.22 1.7 T 6 -176.1445445 -0.505288E-06 0.201E-03 2.22 4.4 T 7 -176.1445445 -0.297016E-07 0.104E-03 2.22 8.5 T 8 -176.1445445 -0.216772E-07 0.449E-04 2.22 19.6 T 9 -176.1445445 -0.751101E-09 0.350E-04 2.22 25.2 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.075 sec * total energy : -174.0902621 Eh change -0.1397269E-03 Eh gradient norm : 0.0044819 Eh/α predicted -0.1115074E-03 ( -20.20%) displ. norm : 0.3112296 α lambda -0.2094092E-03 maximum displ.: 0.1096485 α in ANC's #1, #4, #10, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -176.1474230 -0.176147E+03 0.317E-02 2.22 0.0 T 2 -176.1473929 0.301081E-04 0.533E-02 2.22 1.0 T 3 -176.1474394 -0.465268E-04 0.146E-02 2.22 1.0 T 4 -176.1474295 0.991874E-05 0.130E-02 2.23 1.0 T 5 -176.1474394 -0.988880E-05 0.334E-03 2.22 2.6 T 6 -176.1474399 -0.483971E-06 0.152E-03 2.22 5.8 T 7 -176.1474399 -0.149407E-07 0.103E-03 2.22 8.5 T 8 -176.1474399 -0.120181E-07 0.497E-04 2.22 17.7 T 9 -176.1474399 -0.243514E-08 0.246E-04 2.22 35.8 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.075 sec * total energy : -174.0903947 Eh change -0.1325752E-03 Eh gradient norm : 0.0070354 Eh/α predicted -0.1148491E-03 ( -13.37%) displ. norm : 0.3938073 α lambda -0.1818257E-03 maximum displ.: 0.1410129 α in ANC's #1, #4, #11, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -176.1456448 -0.176146E+03 0.347E-02 2.23 0.0 T 2 -176.1456155 0.293005E-04 0.496E-02 2.22 1.0 T 3 -176.1456559 -0.404612E-04 0.187E-02 2.22 1.0 T 4 -176.1456443 0.115987E-04 0.168E-02 2.23 1.0 T 5 -176.1456566 -0.122777E-04 0.350E-03 2.22 2.5 T 6 -176.1456567 -0.111441E-06 0.149E-03 2.22 5.9 T 7 -176.1456568 -0.313821E-07 0.824E-04 2.22 10.7 T 8 -176.1456568 -0.867729E-08 0.370E-04 2.22 23.8 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.075 sec * total energy : -174.0905266 Eh change -0.1319210E-03 Eh gradient norm : 0.0048554 Eh/α predicted -0.1050157E-03 ( -20.40%) displ. norm : 0.3469107 α lambda -0.1693826E-03 maximum displ.: 0.1329582 α in ANC's #1, #4, #10, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -176.1473854 -0.176147E+03 0.283E-02 2.23 0.0 T 2 -176.1473817 0.375165E-05 0.307E-02 2.23 1.0 T 3 -176.1473877 -0.603076E-05 0.173E-02 2.23 1.0 T 4 -176.1473884 -0.715895E-06 0.113E-02 2.23 1.0 T 5 -176.1473891 -0.747540E-06 0.218E-03 2.23 4.0 T 6 -176.1473892 -0.364561E-07 0.819E-04 2.23 10.7 T 7 -176.1473892 -0.352108E-08 0.547E-04 2.23 16.1 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.075 sec * total energy : -174.0906516 Eh change -0.1250233E-03 Eh gradient norm : 0.0043813 Eh/α predicted -0.9489043E-04 ( -24.10%) displ. norm : 0.4080498 α lambda -0.1467591E-03 maximum displ.: 0.1626766 α in ANC's #1, #4, #6, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -176.1465530 -0.176147E+03 0.303E-02 2.23 0.0 T 2 -176.1465518 0.121935E-05 0.247E-02 2.23 1.0 T 3 -176.1465513 0.458447E-06 0.235E-02 2.23 1.0 T 4 -176.1465547 -0.332492E-05 0.994E-03 2.23 1.0 T 5 -176.1465551 -0.456408E-06 0.237E-03 2.23 3.7 T 6 -176.1465552 -0.524402E-07 0.109E-03 2.23 8.1 T 7 -176.1465552 -0.814001E-08 0.598E-04 2.23 14.7 T 8 -176.1465552 -0.184150E-08 0.292E-04 2.23 30.1 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.075 sec * total energy : -174.0907634 Eh change -0.1117394E-03 Eh gradient norm : 0.0044152 Eh/α predicted -0.8559948E-04 ( -23.39%) displ. norm : 0.3648746 α lambda -0.1425512E-03 maximum displ.: 0.1510268 α in ANC's #1, #4, #6, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -176.1484515 -0.176148E+03 0.268E-02 2.23 0.0 T 2 -176.1484516 -0.291855E-07 0.237E-02 2.23 1.0 T 3 -176.1484523 -0.718244E-06 0.179E-02 2.23 1.0 T 4 -176.1484528 -0.510042E-06 0.712E-03 2.23 1.2 T 5 -176.1484532 -0.413217E-06 0.219E-03 2.23 4.0 T 6 -176.1484532 -0.371069E-07 0.602E-04 2.23 14.6 T 7 -176.1484532 -0.280812E-08 0.389E-04 2.23 22.7 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.074 sec * total energy : -174.0908691 Eh change -0.1056956E-03 Eh gradient norm : 0.0050339 Eh/α predicted -0.8076840E-04 ( -23.58%) displ. norm : 0.4537534 α lambda -0.1423836E-03 maximum displ.: 0.1864332 α in ANC's #1, #4, #6, ... * RMSD in coord.: 0.5511646 α energy gain -0.2092931E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9796077995850576E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010016 0.010032 0.010054 0.010086 0.010182 0.010211 0.010292 0.010337 0.010426 0.010672 0.010710 Highest eigenvalues 2.145609 2.151515 2.188530 2.523798 2.531321 2.535353 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -176.1458667 -0.176146E+03 0.324E-02 2.22 0.0 T 2 -176.1458675 -0.791960E-06 0.240E-02 2.22 1.0 T 3 -176.1458664 0.107277E-05 0.231E-02 2.23 1.0 T 4 -176.1458693 -0.285182E-05 0.981E-03 2.22 1.0 T 5 -176.1458698 -0.576074E-06 0.319E-03 2.22 2.8 T 6 -176.1458699 -0.681915E-07 0.134E-03 2.22 6.6 T 7 -176.1458699 -0.216424E-07 0.607E-04 2.22 14.5 T 8 -176.1458699 -0.844182E-09 0.386E-04 2.22 22.8 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.075 sec * total energy : -174.0909765 Eh change -0.1074195E-03 Eh gradient norm : 0.0045440 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0518611 α lambda -0.7220830E-04 maximum displ.: 0.0152025 α in ANC's #1, #5, #36, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -176.1477497 -0.176148E+03 0.944E-03 2.22 0.0 T 2 -176.1477492 0.489275E-06 0.147E-02 2.22 1.0 T 3 -176.1477503 -0.109461E-05 0.381E-03 2.22 2.3 T 4 -176.1477503 -0.177167E-08 0.178E-03 2.22 5.0 T 5 -176.1477503 -0.267785E-07 0.127E-03 2.22 6.9 T 6 -176.1477503 -0.101008E-07 0.300E-04 2.22 29.3 T 7 -176.1477503 -0.759400E-09 0.166E-04 2.22 53.0 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.074 sec * total energy : -174.0910324 Eh change -0.5592645E-04 Eh gradient norm : 0.0020143 Eh/α predicted -0.3640571E-04 ( -34.90%) displ. norm : 0.1270514 α lambda -0.9509348E-04 maximum displ.: 0.0433326 α in ANC's #1, #5, #4, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -176.1495779 -0.176150E+03 0.159E-02 2.22 0.0 T 2 -176.1495776 0.326859E-06 0.177E-02 2.22 1.0 T 3 -176.1495792 -0.158396E-05 0.948E-03 2.22 1.0 T 4 -176.1495795 -0.289467E-06 0.401E-03 2.22 2.2 T 5 -176.1495796 -0.122865E-06 0.220E-03 2.22 4.0 T 6 -176.1495796 -0.249362E-07 0.671E-04 2.22 13.1 T 7 -176.1495796 -0.455114E-08 0.513E-04 2.22 17.2 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.075 sec * total energy : -174.0910875 Eh change -0.5510997E-04 Eh gradient norm : 0.0025670 Eh/α predicted -0.4831454E-04 ( -12.33%) displ. norm : 0.1209905 α lambda -0.5794622E-04 maximum displ.: 0.0457642 α in ANC's #1, #5, #19, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -176.1495694 -0.176150E+03 0.165E-02 2.22 0.0 T 2 -176.1495677 0.167028E-05 0.224E-02 2.22 1.0 T 3 -176.1495708 -0.311214E-05 0.793E-03 2.22 1.1 T 4 -176.1495708 0.336892E-07 0.429E-03 2.22 2.1 T 5 -176.1495710 -0.178483E-06 0.239E-03 2.22 3.7 T 6 -176.1495710 -0.608588E-07 0.407E-04 2.22 21.6 T 7 -176.1495710 0.971141E-09 0.393E-04 2.22 22.4 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.074 sec * total energy : -174.0911229 Eh change -0.3536976E-04 Eh gradient norm : 0.0035218 Eh/α predicted -0.2940001E-04 ( -16.88%) displ. norm : 0.1508119 α lambda -0.5974967E-04 maximum displ.: 0.0615548 α in ANC's #1, #5, #19, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -176.1488434 -0.176149E+03 0.139E-02 2.21 0.0 T 2 -176.1488426 0.717026E-06 0.150E-02 2.21 1.0 T 3 -176.1488437 -0.101316E-05 0.882E-03 2.21 1.0 T 4 -176.1488439 -0.205016E-06 0.391E-03 2.21 2.3 T 5 -176.1488440 -0.108569E-06 0.155E-03 2.21 5.7 T 6 -176.1488440 -0.205596E-07 0.314E-04 2.21 28.1 T 7 -176.1488440 -0.332477E-09 0.233E-04 2.21 37.8 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.075 sec * total energy : -174.0911742 Eh change -0.5133415E-04 Eh gradient norm : 0.0031415 Eh/α predicted -0.3055972E-04 ( -40.47%) displ. norm : 0.3381760 α lambda -0.1306819E-03 maximum displ.: 0.1419213 α in ANC's #1, #5, #19, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -176.1470179 -0.176147E+03 0.317E-02 2.21 0.0 T 2 -176.1470124 0.552322E-05 0.393E-02 2.21 1.0 T 3 -176.1470208 -0.844101E-05 0.178E-02 2.21 1.0 T 4 -176.1470210 -0.199933E-06 0.934E-03 2.21 1.0 T 5 -176.1470217 -0.689889E-06 0.378E-03 2.21 2.3 T 6 -176.1470219 -0.173635E-06 0.656E-04 2.21 13.4 T 7 -176.1470219 0.300315E-08 0.658E-04 2.21 13.4 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.075 sec * total energy : -174.0912669 Eh change -0.9264594E-04 Eh gradient norm : 0.0024267 Eh/α predicted -0.7282918E-04 ( -21.39%) displ. norm : 0.2722522 α lambda -0.6866672E-04 maximum displ.: 0.1203131 α in ANC's #1, #5, #19, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -176.1465645 -0.176147E+03 0.242E-02 2.21 0.0 T 2 -176.1465612 0.330004E-05 0.300E-02 2.21 1.0 T 3 -176.1465662 -0.495989E-05 0.136E-02 2.21 1.0 T 4 -176.1465662 -0.707117E-07 0.753E-03 2.21 1.2 T 5 -176.1465667 -0.415538E-06 0.292E-03 2.21 3.0 T 6 -176.1465668 -0.118076E-06 0.499E-04 2.21 17.7 T 7 -176.1465668 0.187359E-08 0.518E-04 2.21 17.0 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.075 sec * total energy : -174.0913205 Eh change -0.5359585E-04 Eh gradient norm : 0.0028532 Eh/α predicted -0.3688053E-04 ( -31.19%) displ. norm : 0.2855252 α lambda -0.7662604E-04 maximum displ.: 0.1322121 α in ANC's #1, #5, #4, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -176.1473013 -0.176147E+03 0.236E-02 2.21 0.0 T 2 -176.1472991 0.226795E-05 0.268E-02 2.21 1.0 T 3 -176.1473024 -0.337656E-05 0.142E-02 2.21 1.0 T 4 -176.1473027 -0.258768E-06 0.776E-03 2.21 1.1 T 5 -176.1473031 -0.356472E-06 0.261E-03 2.21 3.4 T 6 -176.1473031 -0.889303E-07 0.515E-04 2.21 17.1 T 7 -176.1473031 0.796717E-09 0.530E-04 2.21 16.6 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.075 sec * total energy : -174.0913837 Eh change -0.6320480E-04 Eh gradient norm : 0.0027366 Eh/α predicted -0.4144224E-04 ( -34.43%) displ. norm : 0.3606087 α lambda -0.1010117E-03 maximum displ.: 0.1729795 α in ANC's #1, #5, #4, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -176.1485201 -0.176149E+03 0.276E-02 2.21 0.0 T 2 -176.1485197 0.425884E-06 0.242E-02 2.21 1.0 T 3 -176.1485203 -0.603131E-06 0.194E-02 2.21 1.0 T 4 -176.1485212 -0.886824E-06 0.868E-03 2.21 1.0 T 5 -176.1485216 -0.427086E-06 0.243E-03 2.21 3.6 T 6 -176.1485217 -0.559150E-07 0.708E-04 2.21 12.4 T 7 -176.1485217 -0.214666E-08 0.633E-04 2.21 13.9 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.075 sec * total energy : -174.0914666 Eh change -0.8292324E-04 Eh gradient norm : 0.0024871 Eh/α predicted -0.5707491E-04 ( -31.17%) displ. norm : 0.4329213 α lambda -0.1127970E-03 maximum displ.: 0.2126884 α in ANC's #1, #5, #12, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -176.1490785 -0.176149E+03 0.324E-02 2.21 0.0 T 2 -176.1490778 0.728286E-06 0.259E-02 2.21 1.0 T 3 -176.1490778 0.188558E-07 0.228E-02 2.21 1.0 T 4 -176.1490801 -0.235810E-05 0.789E-03 2.21 1.1 T 5 -176.1490805 -0.367963E-06 0.214E-03 2.21 4.1 T 6 -176.1490805 -0.342333E-07 0.688E-04 2.21 12.8 T 7 -176.1490805 -0.220217E-08 0.619E-04 2.21 14.2 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.075 sec * total energy : -174.0915606 Eh change -0.9396279E-04 Eh gradient norm : 0.0027265 Eh/α predicted -0.6697195E-04 ( -28.73%) displ. norm : 0.4714377 α lambda -0.1229614E-03 maximum displ.: 0.2378127 α in ANC's #1, #5, #12, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -176.1493289 -0.176149E+03 0.362E-02 2.21 0.0 T 2 -176.1493233 0.558508E-05 0.345E-02 2.20 1.0 T 3 -176.1493295 -0.624515E-05 0.243E-02 2.21 1.0 T 4 -176.1493316 -0.205468E-05 0.159E-02 2.21 1.0 T 5 -176.1493331 -0.149830E-05 0.189E-03 2.21 4.7 T 6 -176.1493332 -0.641809E-07 0.113E-03 2.21 7.8 T 7 -176.1493332 -0.367740E-08 0.823E-04 2.21 10.7 T 8 -176.1493332 -0.442134E-08 0.328E-04 2.21 26.9 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.076 sec * total energy : -174.0916615 Eh change -0.1009368E-03 Eh gradient norm : 0.0029693 Eh/α predicted -0.7514516E-04 ( -25.55%) displ. norm : 0.4549888 α lambda -0.1174995E-03 maximum displ.: 0.2362632 α in ANC's #1, #5, #12, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -176.1493906 -0.176149E+03 0.364E-02 2.21 0.0 T 2 -176.1493808 0.973315E-05 0.403E-02 2.20 1.0 T 3 -176.1493943 -0.134635E-04 0.222E-02 2.21 1.0 T 4 -176.1493942 0.160950E-06 0.168E-02 2.21 1.0 T 5 -176.1493965 -0.239457E-05 0.243E-03 2.21 3.6 T 6 -176.1493967 -0.127098E-06 0.119E-03 2.21 7.4 T 7 -176.1493967 -0.407414E-08 0.889E-04 2.21 9.9 T 8 -176.1493967 -0.503130E-08 0.333E-04 2.21 26.4 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.075 sec * total energy : -174.0917563 Eh change -0.9479879E-04 Eh gradient norm : 0.0027805 Eh/α predicted -0.7091186E-04 ( -25.20%) displ. norm : 0.4336333 α lambda -0.1035689E-03 maximum displ.: 0.2315599 α in ANC's #1, #5, #4, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -176.1488346 -0.176149E+03 0.342E-02 2.21 0.0 T 2 -176.1488275 0.712660E-05 0.373E-02 2.20 1.0 T 3 -176.1488374 -0.990735E-05 0.210E-02 2.20 1.0 T 4 -176.1488375 -0.171685E-06 0.150E-02 2.20 1.0 T 5 -176.1488393 -0.176440E-05 0.235E-03 2.20 3.7 T 6 -176.1488394 -0.112750E-06 0.104E-03 2.20 8.5 T 7 -176.1488394 -0.234590E-08 0.869E-04 2.20 10.1 T 8 -176.1488394 -0.467026E-08 0.303E-04 2.20 29.1 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.076 sec * total energy : -174.0918395 Eh change -0.8315947E-04 Eh gradient norm : 0.0024789 Eh/α predicted -0.6152226E-04 ( -26.02%) displ. norm : 0.3667720 α lambda -0.9169202E-04 maximum displ.: 0.2044671 α in ANC's #1, #5, #4, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -176.1499749 -0.176150E+03 0.283E-02 2.20 0.0 T 2 -176.1499720 0.281461E-05 0.291E-02 2.20 1.0 T 3 -176.1499762 -0.417805E-05 0.180E-02 2.20 1.0 T 4 -176.1499768 -0.581338E-06 0.111E-02 2.20 1.0 T 5 -176.1499776 -0.809832E-06 0.198E-03 2.20 4.5 T 6 -176.1499777 -0.691211E-07 0.800E-04 2.20 11.0 T 7 -176.1499777 -0.944112E-09 0.807E-04 2.20 10.9 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.076 sec * total energy : -174.0919079 Eh change -0.6845104E-04 Eh gradient norm : 0.0022998 Eh/α predicted -0.5201536E-04 ( -24.01%) displ. norm : 0.4535616 α lambda -0.9173448E-04 maximum displ.: 0.2476328 α in ANC's #1, #5, #4, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -176.1461804 -0.176146E+03 0.334E-02 2.20 0.0 T 2 -176.1461804 0.419603E-07 0.261E-02 2.19 1.0 T 3 -176.1461798 0.610611E-06 0.247E-02 2.20 1.0 T 4 -176.1461819 -0.215916E-05 0.713E-03 2.20 1.2 T 5 -176.1461823 -0.368186E-06 0.204E-03 2.19 4.3 T 6 -176.1461823 -0.340071E-07 0.735E-04 2.19 12.0 T 7 -176.1461823 -0.106760E-08 0.929E-04 2.19 9.5 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.075 sec * total energy : -174.0919599 Eh change -0.5202388E-04 Eh gradient norm : 0.0043779 Eh/α predicted -0.5530316E-04 ( 6.30%) displ. norm : 0.2159978 α lambda -0.8294083E-04 maximum displ.: 0.1278453 α in ANC's #1, #4, #5, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -176.1484351 -0.176148E+03 0.153E-02 2.19 0.0 T 2 -176.1484344 0.644972E-06 0.131E-02 2.19 1.0 T 3 -176.1484348 -0.358344E-06 0.116E-02 2.19 1.0 T 4 -176.1484358 -0.103831E-05 0.531E-03 2.19 1.7 T 5 -176.1484360 -0.180698E-06 0.136E-03 2.19 6.5 T 6 -176.1484360 -0.218041E-07 0.496E-04 2.19 17.8 T 7 -176.1484360 -0.695564E-09 0.352E-04 2.19 25.0 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.076 sec * total energy : -174.0920246 Eh change -0.6470633E-04 Eh gradient norm : 0.0031050 Eh/α predicted -0.4340561E-04 ( -32.92%) displ. norm : 0.3580921 α lambda -0.9928107E-04 maximum displ.: 0.2129460 α in ANC's #1, #4, #5, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -176.1496717 -0.176150E+03 0.243E-02 2.19 0.0 T 2 -176.1496700 0.171890E-05 0.215E-02 2.19 1.0 T 3 -176.1496713 -0.132149E-05 0.181E-02 2.19 1.0 T 4 -176.1496732 -0.187773E-05 0.834E-03 2.19 1.1 T 5 -176.1496737 -0.500804E-06 0.263E-03 2.19 3.4 T 6 -176.1496738 -0.926683E-07 0.627E-04 2.19 14.0 T 7 -176.1496738 0.116174E-08 0.570E-04 2.19 15.5 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.076 sec * total energy : -174.0921090 Eh change -0.8436040E-04 Eh gradient norm : 0.0025739 Eh/α predicted -0.5600709E-04 ( -33.61%) displ. norm : 0.5118367 α lambda -0.1337896E-03 maximum displ.: 0.3021949 α in ANC's #1, #4, #5, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -176.1495995 -0.176150E+03 0.343E-02 2.19 0.0 T 2 -176.1495993 0.227008E-06 0.270E-02 2.19 1.0 T 3 -176.1495983 0.975167E-06 0.272E-02 2.19 1.0 T 4 -176.1496020 -0.366880E-05 0.101E-02 2.19 1.0 T 5 -176.1496028 -0.787018E-06 0.392E-03 2.19 2.2 T 6 -176.1496029 -0.135700E-06 0.822E-04 2.19 10.7 T 7 -176.1496029 -0.748543E-09 0.755E-04 2.19 11.7 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.075 sec * total energy : -174.0922264 Eh change -0.1174281E-03 Eh gradient norm : 0.0025628 Eh/α predicted -0.8442027E-04 ( -28.11%) displ. norm : 0.6288312 α lambda -0.1573892E-03 maximum displ.: 0.3709572 α in ANC's #1, #4, #5, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -176.1484013 -0.176148E+03 0.411E-02 2.19 0.0 T 2 -176.1484027 -0.141824E-05 0.273E-02 2.19 1.0 T 3 -176.1483967 0.599957E-05 0.319E-02 2.19 1.0 T 4 -176.1484046 -0.792428E-05 0.102E-02 2.19 1.0 T 5 -176.1484056 -0.965880E-06 0.368E-03 2.19 2.4 T 6 -176.1484057 -0.107888E-06 0.104E-03 2.19 8.5 T 7 -176.1484057 -0.665560E-08 0.617E-04 2.19 14.3 T 8 -176.1484057 0.298598E-09 0.592E-04 2.19 14.9 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.076 sec * total energy : -174.0923609 Eh change -0.1345079E-03 Eh gradient norm : 0.0034561 Eh/α predicted -0.1098178E-03 ( -18.36%) displ. norm : 0.6376779 α lambda -0.1534042E-03 maximum displ.: 0.3777945 α in ANC's #1, #4, #5, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -176.1477814 -0.176148E+03 0.412E-02 2.19 0.0 T 2 -176.1477730 0.841314E-05 0.322E-02 2.19 1.0 T 3 -176.1477662 0.686272E-05 0.375E-02 2.19 1.0 T 4 -176.1477835 -0.173312E-04 0.158E-02 2.19 1.0 T 5 -176.1477891 -0.560364E-05 0.420E-03 2.19 2.1 T 6 -176.1477894 -0.332523E-06 0.120E-03 2.19 7.4 T 7 -176.1477894 0.338818E-08 0.111E-03 2.19 8.0 T 8 -176.1477894 -0.126076E-07 0.350E-04 2.19 25.1 T 9 -176.1477895 -0.933767E-09 0.273E-04 2.19 32.3 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.075 sec * total energy : -174.0924829 Eh change -0.1219443E-03 Eh gradient norm : 0.0043075 Eh/α predicted -0.1078930E-03 ( -11.52%) displ. norm : 0.5700078 α lambda -0.1205528E-03 maximum displ.: 0.3399182 α in ANC's #1, #4, #5, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -176.1475411 -0.176148E+03 0.369E-02 2.19 0.0 T 2 -176.1475165 0.245512E-04 0.415E-02 2.18 1.0 T 3 -176.1475486 -0.320548E-04 0.250E-02 2.19 1.0 T 4 -176.1475389 0.970084E-05 0.173E-02 2.19 1.0 T 5 -176.1475524 -0.135455E-04 0.387E-03 2.19 2.3 T 6 -176.1475526 -0.192134E-06 0.140E-03 2.19 6.3 T 7 -176.1475526 -0.147513E-07 0.870E-04 2.19 10.1 T 8 -176.1475526 -0.130202E-07 0.310E-04 2.19 28.4 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.074 sec * total energy : -174.0925776 Eh change -0.9473415E-04 Eh gradient norm : 0.0042673 Eh/α predicted -0.7986207E-04 ( -15.70%) displ. norm : 0.5102028 α lambda -0.1210707E-03 maximum displ.: 0.3044605 α in ANC's #1, #4, #5, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -176.1491902 -0.176149E+03 0.349E-02 2.19 0.0 T 2 -176.1491496 0.406333E-04 0.510E-02 2.18 1.0 T 3 -176.1492064 -0.568471E-04 0.185E-02 2.19 1.0 T 4 -176.1491926 0.138149E-04 0.173E-02 2.19 1.0 T 5 -176.1492069 -0.142884E-04 0.453E-03 2.19 1.9 T 6 -176.1492071 -0.185687E-06 0.164E-03 2.19 5.4 T 7 -176.1492072 -0.575846E-07 0.813E-04 2.19 10.8 T 8 -176.1492072 -0.136012E-07 0.339E-04 2.19 26.0 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.076 sec * total energy : -174.0926568 Eh change -0.7918510E-04 Eh gradient norm : 0.0031470 Eh/α predicted -0.7629425E-04 ( -3.65%) displ. norm : 0.5455564 α lambda -0.1027111E-03 maximum displ.: 0.3244876 α in ANC's #1, #4, #5, ... * RMSD in coord.: 0.6764506 α energy gain -0.1787729E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9700091667420283E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010007 0.010021 0.010031 0.010072 0.010119 0.010170 0.010275 0.010329 0.010350 0.010634 0.010760 Highest eigenvalues 2.149933 2.151338 2.191868 2.518101 2.532173 2.534654 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -176.1463566 -0.176146E+03 0.352E-02 2.19 0.0 T 2 -176.1463346 0.219807E-04 0.436E-02 2.18 1.0 T 3 -176.1463646 -0.300246E-04 0.213E-02 2.18 1.0 T 4 -176.1463552 0.939429E-05 0.163E-02 2.19 1.0 T 5 -176.1463662 -0.110113E-04 0.365E-03 2.18 2.4 T 6 -176.1463664 -0.122535E-06 0.140E-03 2.18 6.3 T 7 -176.1463664 -0.208822E-07 0.698E-04 2.18 12.6 T 8 -176.1463664 -0.825753E-08 0.343E-04 2.18 25.7 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.075 sec * total energy : -174.0927205 Eh change -0.6374157E-04 Eh gradient norm : 0.0038370 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0323328 α lambda -0.4856119E-04 maximum displ.: 0.0107100 α in ANC's #21, #26, #13, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -176.1494339 -0.176149E+03 0.738E-03 2.18 0.0 T 2 -176.1494326 0.126041E-05 0.101E-02 2.19 1.0 T 3 -176.1494347 -0.203496E-05 0.409E-03 2.18 2.2 T 4 -176.1494343 0.354557E-06 0.305E-03 2.18 2.9 T 5 -176.1494347 -0.389812E-06 0.961E-04 2.19 9.2 T 6 -176.1494347 -0.248747E-07 0.516E-04 2.18 17.0 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.074 sec * total energy : -174.0927546 Eh change -0.3403670E-04 Eh gradient norm : 0.0014792 Eh/α predicted -0.2451576E-04 ( -27.97%) displ. norm : 0.0790868 α lambda -0.2769589E-04 maximum displ.: 0.0283787 α in ANC's #21, #4, #13, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -176.1521779 -0.176152E+03 0.114E-02 2.18 0.0 T 2 -176.1521718 0.608413E-05 0.193E-02 2.19 1.0 T 3 -176.1521808 -0.898045E-05 0.521E-03 2.18 1.7 T 4 -176.1521800 0.739104E-06 0.451E-03 2.18 2.0 T 5 -176.1521808 -0.733316E-06 0.183E-03 2.18 4.8 T 6 -176.1521808 -0.885161E-07 0.837E-04 2.18 10.5 T 7 -176.1521809 -0.118206E-07 0.346E-04 2.18 25.4 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.074 sec * total energy : -174.0927776 Eh change -0.2299117E-04 Eh gradient norm : 0.0019579 Eh/α predicted -0.1388682E-04 ( -39.60%) displ. norm : 0.0748390 α lambda -0.1707046E-04 maximum displ.: 0.0278976 α in ANC's #4, #13, #21, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -176.1516316 -0.176152E+03 0.111E-02 2.19 0.0 T 2 -176.1516272 0.440073E-05 0.198E-02 2.19 1.0 T 3 -176.1516336 -0.633586E-05 0.442E-03 2.19 2.0 T 4 -176.1516332 0.387193E-06 0.407E-03 2.19 2.2 T 5 -176.1516336 -0.412833E-06 0.148E-03 2.19 6.0 T 6 -176.1516336 -0.561184E-07 0.545E-04 2.19 16.1 T 7 -176.1516336 -0.364463E-08 0.316E-04 2.19 27.9 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.075 sec * total energy : -174.0927950 Eh change -0.1745326E-04 Eh gradient norm : 0.0020207 Eh/α predicted -0.8626320E-05 ( -50.57%) displ. norm : 0.1393200 α lambda -0.4234128E-04 maximum displ.: 0.0535329 α in ANC's #4, #13, #21, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -176.1498170 -0.176150E+03 0.139E-02 2.18 0.0 T 2 -176.1498120 0.502787E-05 0.196E-02 2.18 1.0 T 3 -176.1498199 -0.789780E-05 0.766E-03 2.18 1.1 T 4 -176.1498189 0.100734E-05 0.559E-03 2.18 1.6 T 5 -176.1498200 -0.108044E-05 0.222E-03 2.18 4.0 T 6 -176.1498201 -0.159610E-06 0.872E-04 2.18 10.1 T 7 -176.1498201 0.244955E-08 0.568E-04 2.18 15.5 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.074 sec * total energy : -174.0928208 Eh change -0.2574273E-04 Eh gradient norm : 0.0014713 Eh/α predicted -0.2158655E-04 ( -16.15%) displ. norm : 0.1365687 α lambda -0.1709254E-04 maximum displ.: 0.0588022 α in ANC's #4, #13, #3, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -176.1490958 -0.176149E+03 0.104E-02 2.18 0.0 T 2 -176.1490953 0.536551E-06 0.102E-02 2.18 1.0 T 3 -176.1490961 -0.833315E-06 0.795E-03 2.18 1.1 T 4 -176.1490962 -0.912509E-07 0.359E-03 2.18 2.5 T 5 -176.1490966 -0.323099E-06 0.128E-03 2.18 6.9 T 6 -176.1490966 -0.442308E-07 0.476E-04 2.18 18.5 T 7 -176.1490966 -0.179000E-09 0.431E-04 2.18 20.4 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.074 sec * total energy : -174.0928402 Eh change -0.1949052E-04 Eh gradient norm : 0.0014705 Eh/α predicted -0.8617894E-05 ( -55.78%) displ. norm : 0.1758739 α lambda -0.2420370E-04 maximum displ.: 0.0804210 α in ANC's #4, #3, #5, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -176.1494824 -0.176149E+03 0.132E-02 2.18 0.0 T 2 -176.1494811 0.122253E-05 0.125E-02 2.18 1.0 T 3 -176.1494825 -0.138679E-05 0.948E-03 2.18 1.0 T 4 -176.1494831 -0.522720E-06 0.570E-03 2.18 1.5 T 5 -176.1494834 -0.391997E-06 0.165E-03 2.18 5.3 T 6 -176.1494835 -0.278545E-07 0.464E-04 2.18 19.0 T 7 -176.1494835 0.899689E-09 0.426E-04 2.18 20.7 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.075 sec * total energy : -174.0928666 Eh change -0.2637833E-04 Eh gradient norm : 0.0012955 Eh/α predicted -0.1227320E-04 ( -53.47%) displ. norm : 0.1961267 α lambda -0.1942565E-04 maximum displ.: 0.0933135 α in ANC's #4, #3, #5, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -176.1499985 -0.176150E+03 0.141E-02 2.18 0.0 T 2 -176.1499952 0.329809E-05 0.157E-02 2.18 1.0 T 3 -176.1499994 -0.427216E-05 0.947E-03 2.18 1.0 T 4 -176.1499984 0.106892E-05 0.663E-03 2.18 1.3 T 5 -176.1500001 -0.169259E-05 0.166E-03 2.18 5.3 T 6 -176.1500001 -0.302382E-07 0.515E-04 2.18 17.1 T 7 -176.1500001 -0.869136E-09 0.448E-04 2.18 19.6 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.075 sec * total energy : -174.0928881 Eh change -0.2147317E-04 Eh gradient norm : 0.0011973 Eh/α predicted -0.9879779E-05 ( -53.99%) displ. norm : 0.1951224 α lambda -0.1672602E-04 maximum displ.: 0.0965080 α in ANC's #4, #3, #5, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -176.1504906 -0.176150E+03 0.139E-02 2.18 0.0 T 2 -176.1504874 0.316165E-05 0.143E-02 2.18 1.0 T 3 -176.1504912 -0.371523E-05 0.104E-02 2.18 1.0 T 4 -176.1504907 0.476950E-06 0.617E-03 2.18 1.4 T 5 -176.1504922 -0.156052E-05 0.190E-03 2.18 4.6 T 6 -176.1504923 -0.646182E-07 0.425E-04 2.18 20.7 T 7 -176.1504923 0.291456E-08 0.446E-04 2.18 19.7 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.077 sec * total energy : -174.0929073 Eh change -0.1922724E-04 Eh gradient norm : 0.0011222 Eh/α predicted -0.8507226E-05 ( -55.75%) displ. norm : 0.2104959 α lambda -0.1853693E-04 maximum displ.: 0.1070120 α in ANC's #4, #3, #1, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -176.1509360 -0.176151E+03 0.149E-02 2.18 0.0 T 2 -176.1509336 0.233089E-05 0.135E-02 2.18 1.0 T 3 -176.1509353 -0.167644E-05 0.125E-02 2.18 1.0 T 4 -176.1509363 -0.999492E-06 0.616E-03 2.18 1.4 T 5 -176.1509374 -0.112227E-05 0.212E-03 2.18 4.2 T 6 -176.1509375 -0.922271E-07 0.352E-04 2.18 25.0 T 7 -176.1509375 0.152139E-08 0.398E-04 2.18 22.1 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.075 sec * total energy : -174.0929289 Eh change -0.2155040E-04 Eh gradient norm : 0.0011439 Eh/α predicted -0.9458099E-05 ( -56.11%) displ. norm : 0.2386188 α lambda -0.2004839E-04 maximum displ.: 0.1235288 α in ANC's #4, #3, #1, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -176.1507225 -0.176151E+03 0.159E-02 2.18 0.0 T 2 -176.1507223 0.211487E-06 0.104E-02 2.18 1.0 T 3 -176.1507182 0.409832E-05 0.142E-02 2.18 1.0 T 4 -176.1507230 -0.487630E-05 0.528E-03 2.18 1.7 T 5 -176.1507233 -0.259908E-06 0.201E-03 2.18 4.4 T 6 -176.1507233 -0.541271E-07 0.321E-04 2.18 27.4 T 7 -176.1507233 0.945079E-09 0.331E-04 2.18 26.6 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.074 sec * total energy : -174.0929528 Eh change -0.2393469E-04 Eh gradient norm : 0.0011260 Eh/α predicted -0.1028046E-04 ( -57.05%) displ. norm : 0.2478086 α lambda -0.2030686E-04 maximum displ.: 0.1307464 α in ANC's #4, #1, #3, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -176.1504129 -0.176150E+03 0.161E-02 2.18 0.0 T 2 -176.1504131 -0.238755E-06 0.104E-02 2.18 1.0 T 3 -176.1504119 0.118888E-05 0.148E-02 2.18 1.0 T 4 -176.1504132 -0.130037E-05 0.193E-03 2.18 4.6 T 5 -176.1504134 -0.153451E-06 0.162E-03 2.18 5.4 T 6 -176.1504134 -0.218756E-07 0.309E-04 2.18 28.5 T 7 -176.1504134 -0.270404E-09 0.257E-04 2.18 34.2 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.075 sec * total energy : -174.0929773 Eh change -0.2449904E-04 Eh gradient norm : 0.0010271 Eh/α predicted -0.1043298E-04 ( -57.41%) displ. norm : 0.2774909 α lambda -0.2139721E-04 maximum displ.: 0.1482441 α in ANC's #4, #1, #3, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -176.1499668 -0.176150E+03 0.172E-02 2.18 0.0 T 2 -176.1499667 0.687777E-07 0.119E-02 2.18 1.0 T 3 -176.1499641 0.262625E-05 0.181E-02 2.18 1.0 T 4 -176.1499671 -0.302850E-05 0.219E-03 2.18 4.0 T 5 -176.1499673 -0.155059E-06 0.169E-03 2.18 5.2 T 6 -176.1499673 -0.178639E-07 0.365E-04 2.18 24.1 T 7 -176.1499673 -0.998085E-09 0.332E-04 2.18 26.5 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.075 sec * total energy : -174.0930036 Eh change -0.2628606E-04 Eh gradient norm : 0.0010008 Eh/α predicted -0.1106814E-04 ( -57.89%) displ. norm : 0.3487868 α lambda -0.2615632E-04 maximum displ.: 0.1871439 α in ANC's #4, #1, #3, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -176.1494686 -0.176149E+03 0.207E-02 2.18 0.0 T 2 -176.1494685 0.766087E-07 0.142E-02 2.18 1.0 T 3 -176.1494652 0.331165E-05 0.214E-02 2.18 1.0 T 4 -176.1494690 -0.387530E-05 0.239E-03 2.18 3.7 T 5 -176.1494691 -0.946395E-07 0.148E-03 2.18 5.9 T 6 -176.1494692 -0.112561E-07 0.456E-04 2.18 19.3 T 7 -176.1494692 -0.140861E-08 0.401E-04 2.18 22.0 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.074 sec * total energy : -174.0930371 Eh change -0.3355045E-04 Eh gradient norm : 0.0013110 Eh/α predicted -0.1378713E-04 ( -58.91%) displ. norm : 0.5171813 α lambda -0.3997603E-04 maximum displ.: 0.2773816 α in ANC's #4, #1, #3, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -176.1487082 -0.176149E+03 0.301E-02 2.18 0.0 T 2 -176.1487083 -0.106122E-06 0.200E-02 2.18 1.0 T 3 -176.1487034 0.487110E-05 0.294E-02 2.18 1.0 T 4 -176.1487091 -0.566719E-05 0.214E-03 2.18 4.1 T 5 -176.1487092 -0.881525E-07 0.141E-03 2.18 6.3 T 6 -176.1487092 -0.307316E-07 0.532E-04 2.18 16.5 T 7 -176.1487092 -0.194655E-08 0.421E-04 2.18 20.9 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.075 sec * total energy : -174.0930873 Eh change -0.5013751E-04 Eh gradient norm : 0.0021403 Eh/α predicted -0.2236502E-04 ( -55.39%) displ. norm : 0.4241888 α lambda -0.5094355E-04 maximum displ.: 0.2279662 α in ANC's #4, #1, #3, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -176.1484018 -0.176148E+03 0.237E-02 2.18 0.0 T 2 -176.1484012 0.525344E-06 0.158E-02 2.18 1.0 T 3 -176.1483925 0.877011E-05 0.248E-02 2.18 1.0 T 4 -176.1484020 -0.953107E-05 0.453E-03 2.18 1.9 T 5 -176.1484026 -0.575122E-06 0.871E-04 2.18 10.1 T 6 -176.1484026 0.107784E-08 0.606E-04 2.18 14.5 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.075 sec * total energy : -174.0931328 Eh change -0.4549319E-04 Eh gradient norm : 0.0024360 Eh/α predicted -0.3005750E-04 ( -33.93%) displ. norm : 0.5669312 α lambda -0.7480342E-04 maximum displ.: 0.3054592 α in ANC's #4, #1, #3, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -176.1483793 -0.176148E+03 0.308E-02 2.18 0.0 T 2 -176.1483766 0.267682E-05 0.211E-02 2.18 1.0 T 3 -176.1483522 0.244559E-04 0.341E-02 2.18 1.0 T 4 -176.1483779 -0.257439E-04 0.769E-03 2.18 1.1 T 5 -176.1483814 -0.347111E-05 0.131E-03 2.18 6.7 T 6 -176.1483814 -0.105478E-07 0.868E-04 2.18 10.1 T 7 -176.1483814 -0.584438E-08 0.575E-04 2.18 15.3 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.076 sec * total energy : -174.0931962 Eh change -0.6341713E-04 Eh gradient norm : 0.0024676 Eh/α predicted -0.4942852E-04 ( -22.06%) displ. norm : 0.5481157 α lambda -0.7063705E-04 maximum displ.: 0.2964086 α in ANC's #4, #1, #3, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -176.1488483 -0.176149E+03 0.291E-02 2.19 0.0 T 2 -176.1488433 0.500969E-05 0.214E-02 2.18 1.0 T 3 -176.1488249 0.183875E-04 0.320E-02 2.19 1.0 T 4 -176.1488439 -0.189267E-04 0.921E-03 2.19 1.0 T 5 -176.1488513 -0.745883E-05 0.180E-03 2.18 4.9 T 6 -176.1488513 -0.343862E-07 0.898E-04 2.18 9.8 T 7 -176.1488514 -0.470092E-08 0.602E-04 2.18 14.6 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.074 sec * total energy : -174.0932539 Eh change -0.5767797E-04 Eh gradient norm : 0.0019525 Eh/α predicted -0.4593013E-04 ( -20.37%) displ. norm : 0.7962831 α lambda -0.5871501E-04 maximum displ.: 0.4337691 α in ANC's #4, #3, #1, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -176.1490536 -0.176149E+03 0.411E-02 2.19 0.0 T 2 -176.1490419 0.117004E-04 0.305E-02 2.19 1.0 T 3 -176.1490050 0.368742E-04 0.442E-02 2.19 1.0 T 4 -176.1490456 -0.405652E-04 0.139E-02 2.19 1.0 T 5 -176.1490606 -0.150133E-04 0.271E-03 2.19 3.3 T 6 -176.1490607 -0.120656E-06 0.124E-03 2.19 7.1 T 7 -176.1490607 -0.279420E-08 0.881E-04 2.19 10.0 T 8 -176.1490607 -0.686845E-08 0.397E-04 2.19 22.2 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.075 sec * total energy : -174.0933121 Eh change -0.5826285E-04 Eh gradient norm : 0.0015444 Eh/α predicted -0.3763131E-04 ( -35.41%) displ. norm : 0.3070062 α lambda -0.2570704E-04 maximum displ.: 0.1693111 α in ANC's #4, #3, #1, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -176.1510557 -0.176151E+03 0.147E-02 2.19 0.0 T 2 -176.1510557 0.307178E-07 0.123E-02 2.19 1.0 T 3 -176.1510559 -0.231665E-06 0.105E-02 2.19 1.0 T 4 -176.1510564 -0.533059E-06 0.370E-03 2.19 2.4 T 5 -176.1510566 -0.163614E-06 0.190E-03 2.19 4.6 T 6 -176.1510566 -0.356062E-07 0.311E-04 2.19 28.3 T 7 -176.1510566 0.146608E-08 0.292E-04 2.19 30.1 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.075 sec * total energy : -174.0933407 Eh change -0.2852494E-04 Eh gradient norm : 0.0015918 Eh/α predicted -0.1339656E-04 ( -53.04%) displ. norm : 0.6654925 α lambda -0.4751957E-04 maximum displ.: 0.3638410 α in ANC's #4, #1, #3, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -176.1492334 -0.176149E+03 0.342E-02 2.19 0.0 T 2 -176.1492344 -0.954702E-06 0.250E-02 2.19 1.0 T 3 -176.1492325 0.184602E-05 0.277E-02 2.19 1.0 T 4 -176.1492359 -0.338443E-05 0.398E-03 2.19 2.2 T 5 -176.1492363 -0.385860E-06 0.359E-03 2.19 2.5 T 6 -176.1492365 -0.249156E-06 0.740E-04 2.19 11.9 T 7 -176.1492365 -0.300085E-08 0.528E-04 2.19 16.7 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.073 sec * total energy : -174.0933909 Eh change -0.5026424E-04 Eh gradient norm : 0.0023889 Eh/α predicted -0.2843948E-04 ( -43.42%) displ. norm : 0.3317844 α lambda -0.4684697E-04 maximum displ.: 0.1775442 α in ANC's #4, #1, #3, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -176.1497238 -0.176150E+03 0.175E-02 2.19 0.0 T 2 -176.1497216 0.221751E-05 0.209E-02 2.19 1.0 T 3 -176.1497256 -0.399268E-05 0.107E-02 2.19 1.0 T 4 -176.1497252 0.377078E-06 0.561E-03 2.19 1.6 T 5 -176.1497260 -0.747295E-06 0.279E-03 2.19 3.2 T 6 -176.1497261 -0.121979E-06 0.665E-04 2.19 13.2 T 7 -176.1497261 -0.321694E-08 0.536E-04 2.19 16.4 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.076 sec * total energy : -174.0934286 Eh change -0.3769384E-04 Eh gradient norm : 0.0018633 Eh/α predicted -0.2600451E-04 ( -31.01%) displ. norm : 0.7339137 α lambda -0.5401101E-04 maximum displ.: 0.3929963 α in ANC's #4, #1, #3, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -176.1501114 -0.176150E+03 0.378E-02 2.19 0.0 T 2 -176.1500974 0.140520E-04 0.443E-02 2.19 1.0 T 3 -176.1501193 -0.219509E-04 0.243E-02 2.19 1.0 T 4 -176.1501148 0.449286E-05 0.133E-02 2.19 1.0 T 5 -176.1501215 -0.665968E-05 0.565E-03 2.19 1.6 T 6 -176.1501222 -0.712033E-06 0.156E-03 2.19 5.7 T 7 -176.1501222 -0.315889E-07 0.110E-03 2.19 8.0 T 8 -176.1501223 -0.163196E-07 0.320E-04 2.19 27.6 T 9 -176.1501223 -0.483823E-09 0.309E-04 2.19 28.5 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.076 sec * total energy : -174.0934797 Eh change -0.5104450E-04 Eh gradient norm : 0.0017165 Eh/α predicted -0.3347097E-04 ( -34.43%) displ. norm : 0.4977855 α lambda -0.2623167E-04 maximum displ.: 0.2712710 α in ANC's #4, #1, #3, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -176.1490518 -0.176149E+03 0.227E-02 2.19 0.0 T 2 -176.1490507 0.117554E-05 0.195E-02 2.19 1.0 T 3 -176.1490503 0.417139E-06 0.210E-02 2.19 1.0 T 4 -176.1490525 -0.224091E-05 0.634E-03 2.19 1.4 T 5 -176.1490539 -0.139004E-05 0.245E-03 2.19 3.6 T 6 -176.1490540 -0.123887E-06 0.741E-04 2.19 11.9 T 7 -176.1490540 -0.605525E-08 0.525E-04 2.19 16.8 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.074 sec * total energy : -174.0935087 Eh change -0.2901645E-04 Eh gradient norm : 0.0017855 Eh/α predicted -0.1456234E-04 ( -49.81%) displ. norm : 0.3918781 α lambda -0.4046156E-04 maximum displ.: 0.1999611 α in ANC's #4, #1, #3, ... * RMSD in coord.: 0.6764165 α energy gain -0.8518880E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9711418781830968E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010011 0.010017 0.010032 0.010083 0.010139 0.010178 0.010278 0.010314 0.010338 0.010632 0.010757 Highest eigenvalues 2.151385 2.155447 2.193931 2.516189 2.526881 2.536986 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -176.1514964 -0.176151E+03 0.213E-02 2.19 0.0 T 2 -176.1514944 0.197059E-05 0.214E-02 2.19 1.0 T 3 -176.1514975 -0.303678E-05 0.160E-02 2.19 1.0 T 4 -176.1514983 -0.861359E-06 0.643E-03 2.19 1.4 T 5 -176.1514992 -0.893706E-06 0.254E-03 2.19 3.5 T 6 -176.1514993 -0.950496E-07 0.104E-03 2.19 8.4 T 7 -176.1514993 -0.119539E-07 0.412E-04 2.19 21.4 T 8 -176.1514993 -0.636987E-09 0.329E-04 2.19 26.7 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.074 sec * total energy : -174.0935449 Eh change -0.3621144E-04 Eh gradient norm : 0.0018656 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0362475 α lambda -0.1402043E-04 maximum displ.: 0.0128911 α in ANC's #7, #8, #17, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -176.1506678 -0.176151E+03 0.581E-03 2.19 0.0 T 2 -176.1506671 0.692606E-06 0.637E-03 2.19 1.4 T 3 -176.1506681 -0.994300E-06 0.435E-03 2.19 2.0 T 4 -176.1506680 0.122930E-06 0.253E-03 2.19 3.5 T 5 -176.1506683 -0.283106E-06 0.947E-04 2.19 9.3 T 6 -176.1506683 -0.233428E-07 0.259E-04 2.19 34.0 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.074 sec * total energy : -174.0935594 Eh change -0.1450854E-04 Eh gradient norm : 0.0008340 Eh/α predicted -0.7019402E-05 ( -51.62%) displ. norm : 0.0813293 α lambda -0.1673777E-04 maximum displ.: 0.0315992 α in ANC's #7, #8, #17, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -176.1500610 -0.176150E+03 0.106E-02 2.19 0.0 T 2 -176.1500591 0.196756E-05 0.103E-02 2.19 1.0 T 3 -176.1500613 -0.219640E-05 0.868E-03 2.19 1.0 T 4 -176.1500616 -0.335564E-06 0.416E-03 2.19 2.1 T 5 -176.1500623 -0.679080E-06 0.159E-03 2.19 5.5 T 6 -176.1500624 -0.121683E-06 0.473E-04 2.19 18.6 T 7 -176.1500624 -0.139636E-08 0.319E-04 2.19 27.6 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.074 sec * total energy : -174.0935733 Eh change -0.1389535E-04 Eh gradient norm : 0.0015760 Eh/α predicted -0.8395689E-05 ( -39.58%) displ. norm : 0.1130156 α lambda -0.1831930E-04 maximum displ.: 0.0443561 α in ANC's #7, #8, #17, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -176.1501352 -0.176150E+03 0.150E-02 2.19 0.0 T 2 -176.1501318 0.344660E-05 0.195E-02 2.18 1.0 T 3 -176.1501369 -0.514931E-05 0.763E-03 2.19 1.2 T 4 -176.1501368 0.111241E-06 0.769E-03 2.19 1.1 T 5 -176.1501372 -0.352994E-06 0.154E-03 2.19 5.7 T 6 -176.1501372 -0.348109E-07 0.601E-04 2.19 14.6 T 7 -176.1501372 -0.119758E-08 0.414E-04 2.19 21.3 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.075 sec * total energy : -174.0935820 Eh change -0.8744096E-05 Eh gradient norm : 0.0021345 Eh/α predicted -0.9211762E-05 ( 5.35%) displ. norm : 0.0352291 α lambda -0.1336028E-04 maximum displ.: 0.0146195 α in ANC's #7, #17, #8, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -176.1504822 -0.176150E+03 0.435E-03 2.19 0.0 T 2 -176.1504822 -0.530047E-07 0.284E-03 2.19 3.1 T 3 -176.1504822 0.210204E-07 0.320E-03 2.19 2.8 T 4 -176.1504822 -0.331653E-07 0.130E-03 2.19 6.8 T 5 -176.1504822 -0.216888E-07 0.438E-04 2.19 20.1 T 6 -176.1504822 -0.966651E-09 0.143E-04 2.19 61.6 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.076 sec * total energy : -174.0935927 Eh change -0.1062710E-04 Eh gradient norm : 0.0014866 Eh/α predicted -0.6690450E-05 ( -37.04%) displ. norm : 0.1361584 α lambda -0.2152637E-04 maximum displ.: 0.0568459 α in ANC's #7, #17, #8, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -176.1511708 -0.176151E+03 0.133E-02 2.19 0.0 T 2 -176.1511708 0.284115E-07 0.106E-02 2.19 1.0 T 3 -176.1511707 0.587519E-07 0.105E-02 2.19 1.0 T 4 -176.1511715 -0.770661E-06 0.410E-03 2.19 2.1 T 5 -176.1511716 -0.168988E-06 0.162E-03 2.19 5.4 T 6 -176.1511717 -0.334344E-07 0.411E-04 2.19 21.4 T 7 -176.1511717 0.311047E-09 0.312E-04 2.19 28.2 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.076 sec * total energy : -174.0936089 Eh change -0.1624499E-04 Eh gradient norm : 0.0013145 Eh/α predicted -0.1095180E-04 ( -32.58%) displ. norm : 0.0734208 α lambda -0.7433022E-05 maximum displ.: 0.0310011 α in ANC's #7, #17, #8, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -176.1510788 -0.176151E+03 0.680E-03 2.19 0.0 T 2 -176.1510786 0.176381E-06 0.807E-03 2.19 1.1 T 3 -176.1510789 -0.309627E-06 0.356E-03 2.19 2.5 T 4 -176.1510789 0.127770E-08 0.228E-03 2.19 3.9 T 5 -176.1510789 -0.312500E-07 0.817E-04 2.19 10.8 T 6 -176.1510790 -0.837073E-08 0.201E-04 2.19 43.8 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.077 sec * total energy : -174.0936185 Eh change -0.9598677E-05 Eh gradient norm : 0.0009168 Eh/α predicted -0.3725898E-05 ( -61.18%) displ. norm : 0.2261000 α lambda -0.1891500E-04 maximum displ.: 0.0942109 α in ANC's #7, #17, #8, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -176.1506603 -0.176151E+03 0.194E-02 2.19 0.0 T 2 -176.1506587 0.160306E-05 0.226E-02 2.19 1.0 T 3 -176.1506614 -0.265246E-05 0.106E-02 2.19 1.0 T 4 -176.1506614 -0.375629E-07 0.722E-03 2.19 1.2 T 5 -176.1506617 -0.250749E-06 0.248E-03 2.19 3.6 T 6 -176.1506618 -0.789558E-07 0.562E-04 2.19 15.7 T 7 -176.1506618 -0.770456E-09 0.497E-04 2.19 17.7 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.074 sec * total energy : -174.0936374 Eh change -0.1885239E-04 Eh gradient norm : 0.0009208 Eh/α predicted -0.9672866E-05 ( -48.69%) displ. norm : 0.1804633 α lambda -0.1000815E-04 maximum displ.: 0.0740872 α in ANC's #7, #17, #13, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -176.1505285 -0.176151E+03 0.142E-02 2.19 0.0 T 2 -176.1505278 0.747507E-06 0.149E-02 2.19 1.0 T 3 -176.1505288 -0.106932E-05 0.884E-03 2.19 1.0 T 4 -176.1505290 -0.132778E-06 0.503E-03 2.19 1.8 T 5 -176.1505291 -0.144722E-06 0.164E-03 2.19 5.4 T 6 -176.1505292 -0.333343E-07 0.370E-04 2.19 23.8 T 7 -176.1505292 -0.435875E-09 0.342E-04 2.19 25.8 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.075 sec * total energy : -174.0936486 Eh change -0.1121381E-04 Eh gradient norm : 0.0012268 Eh/α predicted -0.5081314E-05 ( -54.69%) displ. norm : 0.2459850 α lambda -0.1375198E-04 maximum displ.: 0.0980190 α in ANC's #7, #13, #17, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -176.1504948 -0.176150E+03 0.184E-02 2.19 0.0 T 2 -176.1504938 0.979790E-06 0.184E-02 2.19 1.0 T 3 -176.1504951 -0.124564E-05 0.122E-02 2.19 1.0 T 4 -176.1504954 -0.305976E-06 0.590E-03 2.19 1.5 T 5 -176.1504956 -0.222597E-06 0.194E-03 2.19 4.5 T 6 -176.1504957 -0.458591E-07 0.433E-04 2.19 20.3 T 7 -176.1504957 -0.188265E-09 0.440E-04 2.19 20.0 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.077 sec * total energy : -174.0936638 Eh change -0.1522870E-04 Eh gradient norm : 0.0012580 Eh/α predicted -0.7062371E-05 ( -53.62%) displ. norm : 0.2374883 α lambda -0.1495859E-04 maximum displ.: 0.0875945 α in ANC's #7, #1, #13, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -176.1508314 -0.176151E+03 0.175E-02 2.19 0.0 T 2 -176.1508311 0.281421E-06 0.156E-02 2.19 1.0 T 3 -176.1508314 -0.234760E-06 0.130E-02 2.19 1.0 T 4 -176.1508319 -0.517058E-06 0.308E-03 2.19 2.9 T 5 -176.1508320 -0.814597E-07 0.142E-03 2.19 6.2 T 6 -176.1508320 -0.173315E-07 0.425E-04 2.19 20.7 T 7 -176.1508320 -0.109233E-08 0.364E-04 2.19 24.2 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.075 sec * total energy : -174.0936796 Eh change -0.1574859E-04 Eh gradient norm : 0.0008522 Eh/α predicted -0.7667627E-05 ( -51.31%) displ. norm : 0.1666683 α lambda -0.9947750E-05 maximum displ.: 0.0618703 α in ANC's #5, #7, #1, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -176.1510574 -0.176151E+03 0.123E-02 2.20 0.0 T 2 -176.1510573 0.107384E-06 0.919E-03 2.20 1.0 T 3 -176.1510569 0.433686E-06 0.103E-02 2.20 1.0 T 4 -176.1510577 -0.782971E-06 0.169E-03 2.20 5.2 T 5 -176.1510577 -0.520234E-07 0.684E-04 2.20 12.9 T 6 -176.1510577 -0.490641E-08 0.224E-04 2.20 39.3 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.075 sec * total energy : -174.0936909 Eh change -0.1129670E-04 Eh gradient norm : 0.0006004 Eh/α predicted -0.5040036E-05 ( -55.38%) displ. norm : 0.2156883 α lambda -0.1119536E-04 maximum displ.: 0.0844132 α in ANC's #5, #1, #7, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -176.1509139 -0.176151E+03 0.154E-02 2.20 0.0 T 2 -176.1509138 0.118342E-06 0.103E-02 2.20 1.0 T 3 -176.1509111 0.270387E-05 0.142E-02 2.20 1.0 T 4 -176.1509143 -0.318427E-05 0.236E-03 2.20 3.7 T 5 -176.1509143 -0.955638E-07 0.106E-03 2.20 8.3 T 6 -176.1509144 -0.935708E-08 0.299E-04 2.20 29.5 T 7 -176.1509144 -0.110722E-08 0.216E-04 2.20 40.8 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.076 sec * total energy : -174.0937033 Eh change -0.1248486E-04 Eh gradient norm : 0.0009244 Eh/α predicted -0.5716605E-05 ( -54.21%) displ. norm : 0.1989353 α lambda -0.1273903E-04 maximum displ.: 0.0878401 α in ANC's #5, #10, #16, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -176.1514975 -0.176151E+03 0.141E-02 2.20 0.0 T 2 -176.1514975 0.331188E-07 0.103E-02 2.20 1.0 T 3 -176.1514968 0.663094E-06 0.120E-02 2.20 1.0 T 4 -176.1514979 -0.106425E-05 0.224E-03 2.20 3.9 T 5 -176.1514980 -0.863929E-07 0.145E-03 2.20 6.1 T 6 -176.1514980 -0.142000E-07 0.269E-04 2.20 32.8 T 7 -176.1514980 -0.833666E-09 0.145E-04 2.20 60.7 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.076 sec * total energy : -174.0937179 Eh change -0.1457026E-04 Eh gradient norm : 0.0011576 Eh/α predicted -0.6485171E-05 ( -55.49%) displ. norm : 0.3591678 α lambda -0.2055191E-04 maximum displ.: 0.1489612 α in ANC's #5, #16, #10, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -176.1501500 -0.176150E+03 0.254E-02 2.20 0.0 T 2 -176.1501505 -0.512749E-06 0.159E-02 2.20 1.0 T 3 -176.1501461 0.444647E-05 0.238E-02 2.20 1.0 T 4 -176.1501508 -0.470316E-05 0.295E-03 2.20 3.0 T 5 -176.1501511 -0.281368E-06 0.180E-03 2.20 4.9 T 6 -176.1501511 -0.303927E-07 0.631E-04 2.20 14.0 T 7 -176.1501511 -0.457004E-08 0.362E-04 2.20 24.3 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.076 sec * total energy : -174.0937386 Eh change -0.2064993E-04 Eh gradient norm : 0.0021877 Eh/α predicted -0.1087038E-04 ( -47.36%) displ. norm : 0.2244657 α lambda -0.3177845E-04 maximum displ.: 0.1026244 α in ANC's #5, #12, #10, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -176.1506763 -0.176151E+03 0.160E-02 2.20 0.0 T 2 -176.1506765 -0.162167E-06 0.126E-02 2.19 1.0 T 3 -176.1506764 0.592645E-07 0.126E-02 2.19 1.0 T 4 -176.1506769 -0.496325E-06 0.434E-03 2.20 2.0 T 5 -176.1506771 -0.170385E-06 0.211E-03 2.19 4.2 T 6 -176.1506772 -0.513335E-07 0.396E-04 2.19 22.3 T 7 -176.1506772 -0.151579E-08 0.265E-04 2.19 33.3 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.074 sec * total energy : -174.0937636 Eh change -0.2506631E-04 Eh gradient norm : 0.0016839 Eh/α predicted -0.1669101E-04 ( -33.41%) displ. norm : 0.4811712 α lambda -0.3830026E-04 maximum displ.: 0.2179284 α in ANC's #5, #12, #10, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -176.1502222 -0.176150E+03 0.338E-02 2.19 0.0 T 2 -176.1502218 0.423214E-06 0.252E-02 2.19 1.0 T 3 -176.1502172 0.465476E-05 0.303E-02 2.19 1.0 T 4 -176.1502247 -0.755256E-05 0.112E-02 2.19 1.0 T 5 -176.1502259 -0.121206E-05 0.439E-03 2.19 2.0 T 6 -176.1502262 -0.247743E-06 0.850E-04 2.19 10.4 T 7 -176.1502262 -0.840316E-08 0.725E-04 2.19 12.1 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.074 sec * total energy : -174.0938005 Eh change -0.3691076E-04 Eh gradient norm : 0.0017132 Eh/α predicted -0.2112355E-04 ( -42.77%) displ. norm : 0.2135702 α lambda -0.2323683E-04 maximum displ.: 0.0938141 α in ANC's #5, #3, #12, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -176.1510224 -0.176151E+03 0.157E-02 2.19 0.0 T 2 -176.1510216 0.793889E-06 0.137E-02 2.19 1.0 T 3 -176.1510219 -0.313936E-06 0.129E-02 2.19 1.0 T 4 -176.1510229 -0.908447E-06 0.507E-03 2.19 1.7 T 5 -176.1510234 -0.544017E-06 0.167E-03 2.19 5.3 T 6 -176.1510234 -0.379640E-07 0.479E-04 2.19 18.4 T 7 -176.1510234 -0.114505E-08 0.453E-04 2.19 19.4 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.075 sec * total energy : -174.0938272 Eh change -0.2667753E-04 Eh gradient norm : 0.0011476 Eh/α predicted -0.1185589E-04 ( -55.56%) displ. norm : 0.5809790 α lambda -0.4313564E-04 maximum displ.: 0.2445194 α in ANC's #5, #3, #10, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -176.1486065 -0.176149E+03 0.405E-02 2.19 0.0 T 2 -176.1486044 0.213351E-05 0.341E-02 2.19 1.0 T 3 -176.1486034 0.936886E-06 0.342E-02 2.19 1.0 T 4 -176.1486090 -0.559600E-05 0.947E-03 2.19 1.0 T 5 -176.1486103 -0.125715E-05 0.383E-03 2.19 2.3 T 6 -176.1486104 -0.149364E-06 0.101E-03 2.19 8.7 T 7 -176.1486104 -0.701976E-08 0.914E-04 2.19 9.6 T 8 -176.1486104 -0.865279E-08 0.270E-04 2.19 32.6 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.074 sec * total energy : -174.0938553 Eh change -0.2812924E-04 Eh gradient norm : 0.0042483 Eh/α predicted -0.2480429E-04 ( -11.82%) displ. norm : 0.1238504 α lambda -0.6268462E-04 maximum displ.: 0.0452955 α in ANC's #13, #3, #38, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -176.1507446 -0.176151E+03 0.126E-02 2.19 0.0 T 2 -176.1507447 -0.527721E-07 0.123E-02 2.19 1.0 T 3 -176.1507451 -0.407139E-06 0.842E-03 2.19 1.0 T 4 -176.1507452 -0.132848E-06 0.167E-03 2.19 5.3 T 5 -176.1507453 -0.590336E-07 0.217E-03 2.19 4.0 T 6 -176.1507453 -0.613958E-07 0.321E-04 2.19 27.4 T 7 -176.1507453 -0.388127E-09 0.302E-04 2.19 29.2 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.074 sec * total energy : -174.0938955 Eh change -0.4018544E-04 Eh gradient norm : 0.0024329 Eh/α predicted -0.3182627E-04 ( -20.80%) displ. norm : 0.2011346 α lambda -0.3908505E-04 maximum displ.: 0.0827520 α in ANC's #3, #5, #13, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -176.1511741 -0.176151E+03 0.145E-02 2.19 0.0 T 2 -176.1511733 0.821328E-06 0.120E-02 2.19 1.0 T 3 -176.1511737 -0.372185E-06 0.104E-02 2.19 1.0 T 4 -176.1511748 -0.110987E-05 0.399E-03 2.19 2.2 T 5 -176.1511750 -0.185618E-06 0.101E-03 2.19 8.7 T 6 -176.1511750 -0.118422E-07 0.322E-04 2.19 27.3 T 7 -176.1511750 -0.849241E-10 0.302E-04 2.19 29.1 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.074 sec * total energy : -174.0939288 Eh change -0.3325164E-04 Eh gradient norm : 0.0019899 Eh/α predicted -0.2033394E-04 ( -38.85%) displ. norm : 0.6963027 α lambda -0.8175893E-04 maximum displ.: 0.2931525 α in ANC's #5, #3, #12, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -176.1501306 -0.176150E+03 0.478E-02 2.20 0.0 T 2 -176.1501166 0.140038E-04 0.372E-02 2.19 1.0 T 3 -176.1501085 0.806241E-05 0.365E-02 2.20 1.0 T 4 -176.1501386 -0.301044E-04 0.183E-02 2.20 1.0 T 5 -176.1501413 -0.261991E-05 0.264E-03 2.20 3.3 T 6 -176.1501414 -0.111881E-06 0.125E-03 2.20 7.0 T 7 -176.1501414 -0.300650E-07 0.111E-03 2.20 8.0 T 8 -176.1501414 -0.286533E-07 0.367E-04 2.20 24.0 T 9 -176.1501414 -0.444004E-09 0.360E-04 2.20 24.4 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.074 sec * total energy : -174.0940183 Eh change -0.8952080E-04 Eh gradient norm : 0.0020562 Eh/α predicted -0.4969311E-04 ( -44.49%) displ. norm : 0.3598172 α lambda -0.4588442E-04 maximum displ.: 0.1609354 α in ANC's #5, #3, #12, ... ........................................................................ .............................. CYCLE 89 .............................. ........................................................................ 1 -176.1496914 -0.176150E+03 0.231E-02 2.20 0.0 T 2 -176.1496898 0.166901E-05 0.168E-02 2.19 1.0 T 3 -176.1496847 0.504683E-05 0.195E-02 2.20 1.0 T 4 -176.1496926 -0.787452E-05 0.688E-03 2.20 1.3 T 5 -176.1496931 -0.506142E-06 0.921E-04 2.20 9.6 T 6 -176.1496931 -0.116869E-07 0.527E-04 2.20 16.7 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.076 sec * total energy : -174.0940535 Eh change -0.3520131E-04 Eh gradient norm : 0.0023078 Eh/α predicted -0.2591569E-04 ( -26.38%) displ. norm : 0.2764654 α lambda -0.4908244E-04 maximum displ.: 0.1353366 α in ANC's #3, #5, #12, ... ........................................................................ .............................. CYCLE 90 .............................. ........................................................................ 1 -176.1513638 -0.176151E+03 0.176E-02 2.19 0.0 T 2 -176.1513625 0.126613E-05 0.126E-02 2.19 1.0 T 3 -176.1513559 0.657626E-05 0.184E-02 2.20 1.0 T 4 -176.1513635 -0.760843E-05 0.506E-03 2.19 1.7 T 5 -176.1513649 -0.137812E-05 0.794E-04 2.19 11.1 T 6 -176.1513649 -0.122898E-07 0.550E-04 2.19 16.0 T 7 -176.1513649 -0.326074E-08 0.349E-04 2.19 25.3 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.074 sec * total energy : -174.0940841 Eh change -0.3055395E-04 Eh gradient norm : 0.0020187 Eh/α predicted -0.2642178E-04 ( -13.52%) displ. norm : 0.3734190 α lambda -0.4306176E-04 maximum displ.: 0.1773162 α in ANC's #5, #3, #12, ... ........................................................................ .............................. CYCLE 91 .............................. ........................................................................ 1 -176.1502319 -0.176150E+03 0.233E-02 2.19 0.0 T 2 -176.1502323 -0.397727E-06 0.156E-02 2.19 1.0 T 3 -176.1502306 0.176068E-05 0.212E-02 2.19 1.0 T 4 -176.1502327 -0.213787E-05 0.222E-03 2.19 4.0 T 5 -176.1502328 -0.119163E-06 0.166E-03 2.19 5.3 T 6 -176.1502328 -0.108086E-07 0.434E-04 2.19 20.3 T 7 -176.1502328 -0.130365E-08 0.230E-04 2.19 38.3 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.075 sec * total energy : -174.0941135 Eh change -0.2947521E-04 Eh gradient norm : 0.0026997 Eh/α predicted -0.2453574E-04 ( -16.76%) displ. norm : 0.2553678 α lambda -0.4399558E-04 maximum displ.: 0.1283831 α in ANC's #3, #5, #12, ... ........................................................................ .............................. CYCLE 92 .............................. ........................................................................ 1 -176.1504107 -0.176150E+03 0.155E-02 2.19 0.0 T 2 -176.1504094 0.131479E-05 0.121E-02 2.19 1.0 T 3 -176.1504090 0.378162E-06 0.118E-02 2.19 1.0 T 4 -176.1504117 -0.266489E-05 0.642E-03 2.19 1.4 T 5 -176.1504119 -0.189215E-06 0.170E-03 2.19 5.2 T 6 -176.1504120 -0.916370E-07 0.404E-04 2.19 21.8 T 7 -176.1504120 0.365435E-08 0.455E-04 2.19 19.3 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.076 sec * total energy : -174.0941498 Eh change -0.3622920E-04 Eh gradient norm : 0.0026070 Eh/α predicted -0.2343706E-04 ( -35.31%) displ. norm : 0.3308681 α lambda -0.6487159E-04 maximum displ.: 0.1755940 α in ANC's #3, #5, #4, ... * RMSD in coord.: 0.4823746 α energy gain -0.6410768E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9732709078861718E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010014 0.010022 0.010035 0.010088 0.010138 0.010173 0.010263 0.010311 0.010340 0.010625 0.010771 Highest eigenvalues 2.153054 2.154345 2.192503 2.512709 2.520642 2.534408 ........................................................................ .............................. CYCLE 93 .............................. ........................................................................ 1 -176.1513863 -0.176151E+03 0.210E-02 2.19 0.0 T 2 -176.1513807 0.558402E-05 0.191E-02 2.19 1.0 T 3 -176.1513860 -0.529265E-05 0.149E-02 2.19 1.0 T 4 -176.1513890 -0.298082E-05 0.987E-03 2.19 1.0 T 5 -176.1513898 -0.818395E-06 0.255E-03 2.19 3.5 T 6 -176.1513900 -0.182038E-06 0.752E-04 2.19 11.7 T 7 -176.1513900 -0.241982E-09 0.586E-04 2.19 15.0 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.075 sec * total energy : -174.0941918 Eh change -0.4207382E-04 Eh gradient norm : 0.0021335 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0309648 α lambda -0.1856101E-04 maximum displ.: 0.0168980 α in ANC's #17, #22, #15, ... ........................................................................ .............................. CYCLE 94 .............................. ........................................................................ 1 -176.1513081 -0.176151E+03 0.526E-03 2.19 0.0 T 2 -176.1513080 0.120551E-06 0.546E-03 2.19 1.6 T 3 -176.1513082 -0.217834E-06 0.288E-03 2.19 3.1 T 4 -176.1513082 -0.266768E-07 0.163E-03 2.19 5.4 T 5 -176.1513082 -0.168266E-07 0.615E-04 2.19 14.3 T 6 -176.1513082 -0.409014E-08 0.149E-04 2.19 59.2 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.075 sec * total energy : -174.0942076 Eh change -0.1576273E-04 Eh gradient norm : 0.0011983 Eh/α predicted -0.9567254E-05 ( -39.30%) displ. norm : 0.1780299 α lambda -0.4913681E-04 maximum displ.: 0.0987903 α in ANC's #17, #15, #22, ... ........................................................................ .............................. CYCLE 95 .............................. ........................................................................ 1 -176.1507387 -0.176151E+03 0.207E-02 2.19 0.0 T 2 -176.1507366 0.212524E-05 0.160E-02 2.19 1.0 T 3 -176.1507359 0.663141E-06 0.148E-02 2.19 1.0 T 4 -176.1507402 -0.430525E-05 0.675E-03 2.19 1.3 T 5 -176.1507405 -0.270554E-06 0.136E-03 2.19 6.5 T 6 -176.1507406 -0.464699E-07 0.573E-04 2.19 15.4 T 7 -176.1507405 0.880755E-08 0.576E-04 2.19 15.3 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.075 sec * total energy : -174.0942380 Eh change -0.3044159E-04 Eh gradient norm : 0.0036413 Eh/α predicted -0.2491843E-04 ( -18.14%) displ. norm : 0.0663776 α lambda -0.3188651E-04 maximum displ.: 0.0386532 α in ANC's #17, #15, #22, ... ........................................................................ .............................. CYCLE 96 .............................. ........................................................................ 1 -176.1507791 -0.176151E+03 0.108E-02 2.20 0.0 T 2 -176.1507790 0.431601E-07 0.125E-02 2.20 1.0 T 3 -176.1507796 -0.594947E-06 0.521E-03 2.20 1.7 T 4 -176.1507796 -0.694257E-08 0.286E-03 2.20 3.1 T 5 -176.1507797 -0.696587E-07 0.150E-03 2.20 5.9 T 6 -176.1507797 -0.211779E-07 0.359E-04 2.20 24.5 T 7 -176.1507797 -0.840373E-09 0.313E-04 2.20 28.1 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.076 sec * total energy : -174.0942591 Eh change -0.2103247E-04 Eh gradient norm : 0.0031883 Eh/α predicted -0.1601674E-04 ( -23.85%) displ. norm : 0.0910830 α lambda -0.3881504E-04 maximum displ.: 0.0530198 α in ANC's #17, #15, #3, ... ........................................................................ .............................. CYCLE 97 .............................. ........................................................................ 1 -176.1512005 -0.176151E+03 0.897E-03 2.20 0.0 T 2 -176.1512005 0.223125E-07 0.659E-03 2.20 1.3 T 3 -176.1512002 0.265333E-06 0.753E-03 2.20 1.2 T 4 -176.1512007 -0.470191E-06 0.104E-03 2.20 8.4 T 5 -176.1512007 -0.240553E-07 0.782E-04 2.20 11.3 T 6 -176.1512007 -0.949308E-08 0.183E-04 2.20 48.2 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.074 sec * total energy : -174.0942903 Eh change -0.3126318E-04 Eh gradient norm : 0.0018642 Eh/α predicted -0.1956920E-04 ( -37.40%) displ. norm : 0.2944331 α lambda -0.5546482E-04 maximum displ.: 0.1692184 α in ANC's #17, #15, #3, ... ........................................................................ .............................. CYCLE 98 .............................. ........................................................................ 1 -176.1509473 -0.176151E+03 0.276E-02 2.20 0.0 T 2 -176.1509465 0.786827E-06 0.203E-02 2.20 1.0 T 3 -176.1509435 0.307457E-05 0.235E-02 2.20 1.0 T 4 -176.1509485 -0.500186E-05 0.466E-03 2.20 1.9 T 5 -176.1509487 -0.248309E-06 0.135E-03 2.20 6.5 T 6 -176.1509487 -0.172725E-07 0.534E-04 2.20 16.5 T 7 -176.1509487 0.139153E-08 0.572E-04 2.20 15.4 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.075 sec * total energy : -174.0943388 Eh change -0.4848536E-04 Eh gradient norm : 0.0036066 Eh/α predicted -0.2881827E-04 ( -40.56%) displ. norm : 0.1076092 α lambda -0.2776406E-04 maximum displ.: 0.0616262 α in ANC's #17, #3, #15, ... ........................................................................ .............................. CYCLE 99 .............................. ........................................................................ 1 -176.1510786 -0.176151E+03 0.959E-03 2.20 0.0 T 2 -176.1510786 0.458047E-07 0.689E-03 2.20 1.3 T 3 -176.1510782 0.392562E-06 0.850E-03 2.20 1.0 T 4 -176.1510788 -0.551930E-06 0.153E-03 2.20 5.7 T 5 -176.1510788 -0.197691E-07 0.557E-04 2.20 15.8 T 6 -176.1510788 -0.256543E-08 0.223E-04 2.20 39.5 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.074 sec * total energy : -174.0943635 Eh change -0.2468239E-04 Eh gradient norm : 0.0031590 Eh/α predicted -0.1404373E-04 ( -43.10%) displ. norm : 0.3064472 α lambda -0.7576413E-04 maximum displ.: 0.1749049 α in ANC's #17, #3, #15, ... ........................................................................ .............................. CYCLE 100 .............................. ........................................................................ 1 -176.1507403 -0.176151E+03 0.273E-02 2.20 0.0 T 2 -176.1507402 0.993340E-07 0.188E-02 2.20 1.0 T 3 -176.1507364 0.379463E-05 0.253E-02 2.20 1.0 T 4 -176.1507410 -0.467612E-05 0.307E-03 2.20 2.9 T 5 -176.1507411 -0.890055E-07 0.147E-03 2.20 6.0 T 6 -176.1507412 -0.176430E-07 0.550E-04 2.20 16.0 T 7 -176.1507412 -0.176732E-08 0.369E-04 2.20 23.9 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.075 sec * total energy : -174.0944159 Eh change -0.5243532E-04 Eh gradient norm : 0.0021690 Eh/α predicted -0.4144995E-04 ( -20.95%) displ. norm : 0.2128727 α lambda -0.4194252E-04 maximum displ.: 0.1189871 α in ANC's #17, #3, #15, ... ........................................................................ .............................. CYCLE 101 .............................. ........................................................................ 1 -176.1511434 -0.176151E+03 0.186E-02 2.20 0.0 T 2 -176.1511433 0.833584E-07 0.136E-02 2.20 1.0 T 3 -176.1511423 0.971063E-06 0.158E-02 2.20 1.0 T 4 -176.1511438 -0.147690E-05 0.254E-03 2.20 3.5 T 5 -176.1511438 -0.520795E-07 0.117E-03 2.20 7.6 T 6 -176.1511438 -0.989380E-08 0.411E-04 2.20 21.4 T 7 -176.1511438 -0.881073E-09 0.265E-04 2.20 33.3 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.075 sec * total energy : -174.0944465 Eh change -0.3054758E-04 Eh gradient norm : 0.0017490 Eh/α predicted -0.2192183E-04 ( -28.24%) displ. norm : 0.5559164 α lambda -0.4286084E-04 maximum displ.: 0.3132545 α in ANC's #17, #3, #15, ... ........................................................................ .............................. CYCLE 102 .............................. ........................................................................ 1 -176.1470346 -0.176147E+03 0.490E-02 2.21 0.0 T 2 -176.1470358 -0.113215E-05 0.322E-02 2.21 1.0 T 3 -176.1470226 0.131939E-04 0.473E-02 2.20 1.0 T 4 -176.1470375 -0.149438E-04 0.294E-03 2.21 3.0 T 5 -176.1470375 0.126124E-07 0.335E-03 2.21 2.6 T 6 -176.1470376 -0.129128E-06 0.845E-04 2.21 10.4 T 7 -176.1470376 0.111973E-08 0.880E-04 2.21 10.0 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.073 sec * total energy : -174.0944177 Eh change 0.2875475E-04 Eh gradient norm : 0.0068072 Eh/α predicted -0.2437462E-04 (-184.77%) displ. norm : 0.0896751 α lambda -0.1357664E-03 maximum displ.: 0.0470993 α in ANC's #17, #15, #48, ... ........................................................................ .............................. CYCLE 103 .............................. ........................................................................ 1 -176.1507266 -0.176151E+03 0.127E-02 2.21 0.0 T 2 -176.1507277 -0.106417E-05 0.798E-03 2.21 1.1 T 3 -176.1507272 0.513013E-06 0.106E-02 2.21 1.0 T 4 -176.1507278 -0.657596E-06 0.145E-03 2.21 6.1 T 5 -176.1507278 -0.694274E-08 0.111E-03 2.21 7.9 T 6 -176.1507278 -0.793725E-08 0.347E-04 2.21 25.4 T 7 -176.1507278 -0.398757E-10 0.186E-04 2.21 47.3 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.075 sec * total energy : -174.0944940 Eh change -0.7627614E-04 Eh gradient norm : 0.0019353 Eh/α predicted -0.6843447E-04 ( -10.28%) displ. norm : 0.1162391 α lambda -0.1874370E-04 maximum displ.: 0.0470658 α in ANC's #17, #3, #12, ... ........................................................................ .............................. CYCLE 104 .............................. ........................................................................ 1 -176.1519420 -0.176152E+03 0.102E-02 2.21 0.0 T 2 -176.1519422 -0.152880E-06 0.697E-03 2.21 1.3 T 3 -176.1519417 0.462281E-06 0.943E-03 2.21 1.0 T 4 -176.1519423 -0.577535E-06 0.102E-03 2.21 8.7 T 5 -176.1519423 -0.125179E-07 0.829E-04 2.21 10.6 T 6 -176.1519423 -0.601833E-08 0.255E-04 2.21 34.6 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.076 sec * total energy : -174.0945148 Eh change -0.2084629E-04 Eh gradient norm : 0.0012411 Eh/α predicted -0.9428353E-05 ( -54.77%) displ. norm : 0.3791574 α lambda -0.3368397E-04 maximum displ.: 0.1753063 α in ANC's #17, #3, #1, ... ........................................................................ .............................. CYCLE 105 .............................. ........................................................................ 1 -176.1511626 -0.176151E+03 0.322E-02 2.21 0.0 T 2 -176.1511630 -0.469722E-06 0.220E-02 2.21 1.0 T 3 -176.1511575 0.551092E-05 0.315E-02 2.21 1.0 T 4 -176.1511641 -0.652658E-05 0.240E-03 2.21 3.7 T 5 -176.1511642 -0.102595E-06 0.188E-03 2.21 4.7 T 6 -176.1511642 -0.571592E-07 0.696E-04 2.21 12.6 T 7 -176.1511642 -0.463243E-08 0.379E-04 2.21 23.3 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.075 sec * total energy : -174.0945542 Eh change -0.3938132E-04 Eh gradient norm : 0.0019405 Eh/α predicted -0.1792110E-04 ( -54.49%) displ. norm : 0.3754690 α lambda -0.2916268E-04 maximum displ.: 0.1554506 α in ANC's #17, #3, #12, ... ........................................................................ .............................. CYCLE 106 .............................. ........................................................................ 1 -176.1493667 -0.176149E+03 0.311E-02 2.21 0.0 T 2 -176.1493672 -0.425635E-06 0.224E-02 2.22 1.0 T 3 -176.1493641 0.309871E-05 0.293E-02 2.21 1.0 T 4 -176.1493683 -0.422081E-05 0.297E-03 2.21 3.0 T 5 -176.1493685 -0.174412E-06 0.200E-03 2.22 4.4 T 6 -176.1493685 -0.344126E-07 0.777E-04 2.22 11.3 T 7 -176.1493685 -0.464939E-08 0.317E-04 2.22 27.8 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.074 sec * total energy : -174.0945681 Eh change -0.1385042E-04 Eh gradient norm : 0.0043139 Eh/α predicted -0.1549537E-04 ( 11.88%) displ. norm : 0.0803668 α lambda -0.3993368E-04 maximum displ.: 0.0406819 α in ANC's #17, #12, #8, ... ........................................................................ .............................. CYCLE 107 .............................. ........................................................................ 1 -176.1509242 -0.176151E+03 0.919E-03 2.22 0.0 T 2 -176.1509244 -0.179511E-06 0.741E-03 2.22 1.2 T 3 -176.1509243 0.117699E-07 0.706E-03 2.22 1.2 T 4 -176.1509245 -0.152505E-06 0.146E-03 2.22 6.0 T 5 -176.1509245 -0.181739E-07 0.101E-03 2.22 8.7 T 6 -176.1509245 -0.832534E-08 0.345E-04 2.22 25.5 T 7 -176.1509245 -0.986574E-09 0.198E-04 2.22 44.4 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.075 sec * total energy : -174.0945934 Eh change -0.2534943E-04 Eh gradient norm : 0.0025852 Eh/α predicted -0.2012952E-04 ( -20.59%) displ. norm : 0.1106553 α lambda -0.2595498E-04 maximum displ.: 0.0555452 α in ANC's #12, #3, #1, ... ........................................................................ .............................. CYCLE 108 .............................. ........................................................................ 1 -176.1515677 -0.176152E+03 0.106E-02 2.22 0.0 T 2 -176.1515679 -0.205527E-06 0.826E-03 2.22 1.1 T 3 -176.1515678 0.905909E-07 0.922E-03 2.22 1.0 T 4 -176.1515681 -0.239183E-06 0.134E-03 2.22 6.6 T 5 -176.1515681 -0.475975E-07 0.596E-04 2.22 14.8 T 6 -176.1515681 -0.428156E-08 0.435E-04 2.22 20.2 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.075 sec * total energy : -174.0946101 Eh change -0.1663977E-04 Eh gradient norm : 0.0014958 Eh/α predicted -0.1313698E-04 ( -21.05%) displ. norm : 0.2131013 α lambda -0.2150101E-04 maximum displ.: 0.1025615 α in ANC's #12, #3, #1, ... ........................................................................ .............................. CYCLE 109 .............................. ........................................................................ 1 -176.1519976 -0.176152E+03 0.184E-02 2.22 0.0 T 2 -176.1519976 -0.625636E-08 0.151E-02 2.22 1.0 T 3 -176.1519975 0.604515E-07 0.147E-02 2.22 1.0 T 4 -176.1519983 -0.751208E-06 0.319E-03 2.22 2.8 T 5 -176.1519984 -0.158741E-06 0.187E-03 2.22 4.7 T 6 -176.1519985 -0.257774E-07 0.428E-04 2.22 20.6 T 7 -176.1519985 0.370989E-09 0.334E-04 2.22 26.4 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.077 sec * total energy : -174.0946312 Eh change -0.2117768E-04 Eh gradient norm : 0.0013940 Eh/α predicted -0.1097031E-04 ( -48.20%) displ. norm : 0.2309660 α lambda -0.1682586E-04 maximum displ.: 0.0956685 α in ANC's #12, #3, #1, ... ........................................................................ .............................. CYCLE 110 .............................. ........................................................................ 1 -176.1507292 -0.176151E+03 0.194E-02 2.22 0.0 T 2 -176.1507289 0.311982E-06 0.152E-02 2.22 1.0 T 3 -176.1507283 0.577135E-06 0.160E-02 2.22 1.0 T 4 -176.1507297 -0.133657E-05 0.414E-03 2.22 2.1 T 5 -176.1507298 -0.143977E-06 0.667E-04 2.22 13.2 T 6 -176.1507298 -0.640284E-09 0.369E-04 2.22 23.9 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.078 sec * total energy : -174.0946457 Eh change -0.1444128E-04 Eh gradient norm : 0.0019945 Eh/α predicted -0.8614317E-05 ( -40.35%) displ. norm : 0.1223038 α lambda -0.1637676E-04 maximum displ.: 0.0519683 α in ANC's #12, #16, #8, ... ........................................................................ .............................. CYCLE 111 .............................. ........................................................................ 1 -176.1512684 -0.176151E+03 0.106E-02 2.22 0.0 T 2 -176.1512676 0.793737E-06 0.931E-03 2.22 1.0 T 3 -176.1512681 -0.493843E-06 0.780E-03 2.22 1.1 T 4 -176.1512688 -0.634791E-06 0.486E-03 2.22 1.8 T 5 -176.1512690 -0.186584E-06 0.813E-04 2.22 10.8 T 6 -176.1512690 -0.116565E-07 0.365E-04 2.22 24.1 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.077 sec * total energy : -174.0946630 Eh change -0.1731253E-04 Eh gradient norm : 0.0021949 Eh/α predicted -0.8246317E-05 ( -52.37%) displ. norm : 0.1413543 α lambda -0.2145039E-04 maximum displ.: 0.0642190 α in ANC's #12, #16, #8, ... ........................................................................ .............................. CYCLE 112 .............................. ........................................................................ 1 -176.1512518 -0.176151E+03 0.116E-02 2.22 0.0 T 2 -176.1512513 0.470176E-06 0.930E-03 2.21 1.0 T 3 -176.1512512 0.148189E-06 0.903E-03 2.22 1.0 T 4 -176.1512521 -0.860858E-06 0.415E-03 2.22 2.1 T 5 -176.1512522 -0.141538E-06 0.588E-04 2.21 15.0 T 6 -176.1512522 -0.307239E-08 0.337E-04 2.21 26.1 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.076 sec * total energy : -174.0946798 Eh change -0.1683786E-04 Eh gradient norm : 0.0015775 Eh/α predicted -0.1094111E-04 ( -35.02%) displ. norm : 0.2903159 α lambda -0.2423709E-04 maximum displ.: 0.1256378 α in ANC's #12, #16, #8, ... ........................................................................ .............................. CYCLE 113 .............................. ........................................................................ 1 -176.1510277 -0.176151E+03 0.230E-02 2.21 0.0 T 2 -176.1510270 0.617879E-06 0.168E-02 2.21 1.0 T 3 -176.1510244 0.258871E-05 0.195E-02 2.21 1.0 T 4 -176.1510285 -0.409915E-05 0.524E-03 2.21 1.7 T 5 -176.1510288 -0.253973E-06 0.140E-03 2.21 6.3 T 6 -176.1510288 -0.171822E-07 0.556E-04 2.21 15.8 T 7 -176.1510288 0.118263E-08 0.431E-04 2.21 20.4 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.078 sec * total energy : -174.0946978 Eh change -0.1792803E-04 Eh gradient norm : 0.0011629 Eh/α predicted -0.1257449E-04 ( -29.86%) displ. norm : 0.0332105 α lambda -0.6554978E-05 maximum displ.: 0.0098885 α in ANC's #35, #3, #4, ... ........................................................................ .............................. CYCLE 114 .............................. ........................................................................ 1 -176.1516300 -0.176152E+03 0.486E-03 2.21 0.0 T 2 -176.1516296 0.341448E-06 0.522E-03 2.21 1.7 T 3 -176.1516300 -0.420868E-06 0.326E-03 2.21 2.7 T 4 -176.1516301 -0.238115E-07 0.245E-03 2.21 3.6 T 5 -176.1516301 -0.753412E-07 0.386E-04 2.21 22.8 T 6 -176.1516301 -0.266633E-08 0.201E-04 2.21 43.9 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.076 sec * total energy : -174.0947059 Eh change -0.8133429E-05 Eh gradient norm : 0.0008623 Eh/α predicted -0.3282212E-05 ( -59.65%) displ. norm : 0.2125001 α lambda -0.2200347E-04 maximum displ.: 0.0810871 α in ANC's #12, #17, #1, ... ........................................................................ .............................. CYCLE 115 .............................. ........................................................................ 1 -176.1506429 -0.176151E+03 0.196E-02 2.21 0.0 T 2 -176.1506398 0.318793E-05 0.160E-02 2.21 1.0 T 3 -176.1506383 0.147464E-05 0.183E-02 2.21 1.0 T 4 -176.1506429 -0.457051E-05 0.754E-03 2.21 1.2 T 5 -176.1506448 -0.190495E-05 0.165E-03 2.21 5.4 T 6 -176.1506449 -0.127488E-06 0.570E-04 2.21 15.4 T 7 -176.1506449 -0.334029E-08 0.502E-04 2.21 17.5 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.077 sec * total energy : -174.0947214 Eh change -0.1547470E-04 Eh gradient norm : 0.0018986 Eh/α predicted -0.1122505E-04 ( -27.46%) displ. norm : 0.0856094 α lambda -0.1038415E-04 maximum displ.: 0.0314743 α in ANC's #3, #4, #35, ... ........................................................................ .............................. CYCLE 116 .............................. ........................................................................ 1 -176.1516913 -0.176152E+03 0.976E-03 2.21 0.0 T 2 -176.1516911 0.216125E-06 0.852E-03 2.21 1.0 T 3 -176.1516913 -0.177913E-06 0.751E-03 2.21 1.2 T 4 -176.1516917 -0.376870E-06 0.365E-03 2.21 2.4 T 5 -176.1516918 -0.106594E-06 0.909E-04 2.21 9.7 T 6 -176.1516918 -0.764760E-08 0.407E-04 2.21 21.6 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.076 sec * total energy : -174.0947272 Eh change -0.5796377E-05 Eh gradient norm : 0.0016936 Eh/α predicted -0.5213177E-05 ( -10.06%) displ. norm : 0.0813558 α lambda -0.7289263E-05 maximum displ.: 0.0352559 α in ANC's #12, #7, #1, ... ........................................................................ .............................. CYCLE 117 .............................. ........................................................................ 1 -176.1514600 -0.176151E+03 0.677E-03 2.21 0.0 T 2 -176.1514600 -0.164621E-08 0.515E-03 2.21 1.7 T 3 -176.1514599 0.759086E-07 0.551E-03 2.21 1.6 T 4 -176.1514601 -0.169265E-06 0.920E-04 2.21 9.6 T 5 -176.1514601 -0.143827E-07 0.639E-04 2.21 13.8 T SCC iter. ... 0 min, 0.061 sec gradient ... 0 min, 0.077 sec * total energy : -174.0947339 Eh change -0.6772865E-05 Eh gradient norm : 0.0010737 Eh/α predicted -0.3657238E-05 ( -46.00%) displ. norm : 0.1289977 α lambda -0.9062700E-05 maximum displ.: 0.0521989 α in ANC's #12, #7, #1, ... ........................................................................ .............................. CYCLE 118 .............................. ........................................................................ 1 -176.1514279 -0.176151E+03 0.102E-02 2.21 0.0 T 2 -176.1514279 0.551740E-07 0.815E-03 2.21 1.1 T 3 -176.1514278 0.546211E-07 0.786E-03 2.21 1.1 T 4 -176.1514281 -0.302866E-06 0.146E-03 2.21 6.0 T 5 -176.1514281 -0.309165E-07 0.872E-04 2.21 10.1 T 6 -176.1514281 -0.700322E-08 0.176E-04 2.21 49.9 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.077 sec * total energy : -174.0947410 Eh change -0.7057414E-05 Eh gradient norm : 0.0011993 Eh/α predicted -0.4565524E-05 ( -35.31%) displ. norm : 0.0921461 α lambda -0.4843220E-05 maximum displ.: 0.0334507 α in ANC's #7, #12, #17, ... ........................................................................ .............................. CYCLE 119 .............................. ........................................................................ 1 -176.1511796 -0.176151E+03 0.732E-03 2.21 0.0 T 2 -176.1511796 0.857241E-08 0.522E-03 2.21 1.7 T 3 -176.1511793 0.264705E-06 0.723E-03 2.21 1.2 T 4 -176.1511797 -0.334220E-06 0.119E-03 2.21 7.4 T 5 -176.1511797 -0.183113E-07 0.498E-04 2.21 17.7 T 6 -176.1511797 -0.218699E-08 0.187E-04 2.21 47.0 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.076 sec * total energy : -174.0947461 Eh change -0.5054044E-05 Eh gradient norm : 0.0010027 Eh/α predicted -0.2434780E-05 ( -51.83%) displ. norm : 0.1118155 α lambda -0.6416165E-05 maximum displ.: 0.0424917 α in ANC's #7, #9, #2, ... ........................................................................ .............................. CYCLE 120 .............................. ........................................................................ 1 -176.1515787 -0.176152E+03 0.902E-03 2.20 0.0 T 2 -176.1515787 0.838045E-07 0.675E-03 2.20 1.3 T 3 -176.1515782 0.454366E-06 0.899E-03 2.20 1.0 T 4 -176.1515788 -0.633399E-06 0.161E-03 2.20 5.5 T 5 -176.1515789 -0.559877E-07 0.624E-04 2.20 14.1 T 6 -176.1515789 -0.344875E-08 0.264E-04 2.20 33.4 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.075 sec * total energy : -174.0947526 Eh change -0.6558259E-05 Eh gradient norm : 0.0007839 Eh/α predicted -0.3228672E-05 ( -50.77%) displ. norm : 0.1367211 α lambda -0.5857724E-05 maximum displ.: 0.0564672 α in ANC's #7, #9, #17, ... * RMSD in coord.: 0.3076316 α energy gain -0.6028576E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9735132098824463E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010017 0.010025 0.010034 0.010079 0.010142 0.010176 0.010256 0.010322 0.010343 0.010624 0.010770 Highest eigenvalues 2.154432 2.154718 2.190628 2.513029 2.521615 2.535346 ........................................................................ .............................. CYCLE 121 .............................. ........................................................................ 1 -176.1516368 -0.176152E+03 0.104E-02 2.20 0.0 T 2 -176.1516368 0.484131E-07 0.773E-03 2.20 1.1 T 3 -176.1516364 0.350105E-06 0.982E-03 2.20 1.0 T 4 -176.1516369 -0.504280E-06 0.158E-03 2.20 5.6 T 5 -176.1516370 -0.256182E-07 0.696E-04 2.20 12.6 T 6 -176.1516370 -0.482109E-08 0.239E-04 2.20 36.8 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.077 sec * total energy : -174.0947591 Eh change -0.6514087E-05 Eh gradient norm : 0.0009356 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0184455 α lambda -0.9469915E-06 maximum displ.: 0.0062837 α in ANC's #9, #7, #20, ... ........................................................................ .............................. CYCLE 122 .............................. ........................................................................ 1 -176.1517348 -0.176152E+03 0.242E-03 2.20 0.0 T 2 -176.1517349 -0.181172E-07 0.212E-03 2.20 4.1 T 3 -176.1517349 -0.556227E-08 0.165E-03 2.20 5.3 T 4 -176.1517349 -0.807157E-08 0.362E-04 2.20 24.3 T 5 -176.1517349 -0.406430E-09 0.368E-04 2.20 23.9 T SCC iter. ... 0 min, 0.062 sec gradient ... 0 min, 0.076 sec * total energy : -174.0947628 Eh change -0.3645321E-05 Eh gradient norm : 0.0003110 Eh/α predicted -0.1746521E-05 ( -52.09%) displ. norm : 0.0382657 α lambda -0.3593611E-05 maximum displ.: 0.0135354 α in ANC's #9, #7, #20, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 122 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0248230 Eh -15.5767 kcal/mol total RMSD : 2.1694672 a0 1.1480 Å total power (kW/mol): -0.5342036 (step) -2.7663 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 23.560 sec optimizer setup ... 0 min, 0.001 sec ( 0.005%) model hessian ... 0 min, 1.158 sec ( 4.916%) ANC generation ... 0 min, 0.075 sec ( 0.319%) coordinate transformation ... 0 min, 0.015 sec ( 0.062%) single point calculation ... 0 min, 22.037 sec ( 93.535%) optimization log ... 0 min, 0.061 sec ( 0.258%) hessian update ... 0 min, 0.012 sec ( 0.049%) rational function ... 0 min, 0.046 sec ( 0.196%) ================ final structure: ================ 129 xtb: 6.5.1 (b24c23e) N -2.84821474678307 -3.40025154424697 2.32885488498013 C -2.23846617038823 -4.29335626003525 1.35036010481103 C -2.31406115289847 -5.71737716289156 1.87131316432899 N -3.60407970183555 -5.91652342042282 2.53271056173372 C -4.71642930844848 -5.91242295321687 1.58084499081639 C -5.99877436949024 -5.78190184867760 2.39176527424032 N -5.77706871967062 -4.82018200912445 3.46450038051021 Mo -3.97353242457092 -4.14980353334331 3.75489849232886 N -3.12920852513441 -5.43482086939765 4.99860430954933 C -3.62099750975411 -6.79518771946105 4.80307036991467 C -3.56564984041160 -7.16583980161998 3.31261275545009 H -4.65709782925615 -6.86649570141418 5.16646982612029 H -3.03230063674523 -7.52067648445559 5.36882185802103 H -4.39827722323717 -7.82183004700574 3.05143965238554 H -2.64383205285214 -7.71162668260196 3.09245009867933 H -6.80654991667809 -5.46913447434361 1.72160584085075 H -6.27289011099356 -6.75942932838958 2.81414974906795 H -4.62276265634110 -5.04309488714061 0.92007335403088 H -4.72826922257901 -6.82092564970907 0.96330928935150 H -1.18080376499975 -4.05210072819371 1.19463200124437 H -2.74341752075852 -4.21415407564426 0.37522420733021 H -1.52747423188117 -5.85537867710304 2.62266229997369 H -2.16454607798687 -6.43818385916993 1.05589885177319 C -2.96300078118826 3.06402750249783 -2.00565157831341 C -3.72376732809781 1.93117503541461 -2.68551479792096 C -5.06254860210524 1.64866498449034 -2.00747611620381 O -4.89129504994924 1.17629541663588 -0.66474452966771 C -4.69371031829762 -0.14126191972092 -0.50466527067816 O -4.68552713758237 -0.96582104397184 -1.39047153449320 N -4.52071579289948 -0.43253214893424 0.80954095608366 C -4.25816541892600 -1.76689612014872 1.26916291270481 C -2.84590249660702 -1.98955036508175 1.88701293521275 C -1.77689075252880 -1.62219028717731 0.83565738333627 C -0.40719306596645 -1.44634248949430 1.48859582994428 C -0.38842479746028 -0.17391995192293 2.34555596260771 C -1.80619862208628 0.20113682568658 2.78412726503109 C -2.63562124888342 -1.04542151251932 3.09611430158106 C -7.93280294118071 -0.52164624291263 11.29608487949964 C -8.36997570755459 -1.41428858889365 10.14076966697934 C -7.22672862137063 -2.31034597848188 9.68309119208054 O -7.69268509023953 -3.15048886729855 8.61518005786188 C -6.81016019375055 -3.55001155270641 7.70096260389322 O -5.62498156627113 -3.24898370333522 7.69452407654430 N -7.39275220830719 -4.32924250216810 6.76853250873223 C -6.64449477354451 -4.95712407245357 5.71008363077705 C -6.97857177461847 -4.48432298058198 4.25982326944743 C -8.29841217092597 -5.17463113512106 3.83908092537278 C -9.04116001729125 -4.41028156167772 2.74321612555110 C -9.58873621693837 -3.09094443430649 3.29564717487598 C -8.67579105014968 -2.54252838469199 4.39873103179994 C -7.21806891280712 -2.95652289710139 4.19153753872897 C -2.72407941973399 2.43754409100495 8.81668959392757 C -3.00038666867664 1.12335367969965 8.09648668579037 C -2.64690422680205 -0.07207997494278 8.97887039110804 O -2.99919249334038 -1.31376010025113 8.35564748908194 C -2.05799434743402 -1.89912922293667 7.57609731355241 O -0.95570728909741 -1.43844317362470 7.36566341885696 N -2.52020695639315 -3.05264085214466 7.06326284812131 C -1.69192127896367 -3.85803698437239 6.19345810052179 C -2.12524722910257 -5.32841049542418 6.06142918761327 C -2.66103305759093 -5.84914282974403 7.41335221517074 C -1.64005332017871 -5.69613342077415 8.54602968789345 C -0.22066542272126 -6.09055545041391 8.10559818046280 C -0.25427406619528 -6.93003060382759 6.83362481275870 C -0.85214715395853 -6.14025311821157 5.66643889315847 H -3.52368533332184 3.99307763527200 -2.07680996228563 H -1.99576887125516 3.20693589500746 -2.48052371465326 H -2.80360952709612 2.83987952122226 -0.95359063476057 H -3.12761443922087 1.01603346714498 -2.67449143056733 H -3.92400524161049 2.18894911096788 -3.72624453433613 H -5.62310504435422 0.89868133194099 -2.57426609659293 H -5.65130244564132 2.56223443494111 -1.90806212126957 H -4.55979533698794 0.32607639674966 1.47172118546514 H -4.36813560612759 -2.40473422023292 0.38552174004633 H -4.99865039360156 -2.06165333727719 2.03378287951002 H -1.73907244425418 -2.34167562184385 0.02217315369850 H -2.07246549924900 -0.67644888428461 0.38146871052354 H 0.36422414936291 -1.39248215632897 0.72047993651438 H -0.19099523839823 -2.31128758988655 2.11794757247867 H 0.23804497795346 -0.33282236917172 3.22435651029645 H 0.04089537945573 0.65589986980134 1.78344051512980 H -2.29618145628405 0.78989314848093 2.00872372402213 H -1.75794770673242 0.82569324924283 3.67776165738662 H -2.11245554155043 -1.60879486852415 3.87577069195083 H -3.60627233175754 -0.73415386793232 3.48377846524921 H -7.10856446323200 0.12034359507261 10.99466206992778 H -7.61020647478245 -1.12186682618077 12.14315044187008 H -8.76004677231581 0.10611554499030 11.61433925053550 H -8.70110685505672 -0.80262691209605 9.29988836196162 H -9.20459033131212 -2.04462345195067 10.44977721297277 H -6.88659796301228 -2.95600800732360 10.49997874003008 H -6.37419266761970 -1.72296710132936 9.32713396730041 H -8.36991265954889 -4.54818351203008 6.89538655987281 H -6.80084226541529 -6.04109331471234 5.76182687514103 H -5.58829233410879 -4.73038772705997 5.90879010436494 H -8.13311450611011 -6.20884766439745 3.54669822628625 H -8.94724247546688 -5.20027577857062 4.71563800731576 H -9.85957817019200 -5.02296864612541 2.36477470881556 H -8.37569881805791 -4.19861209179927 1.90668393603925 H -9.67212598754108 -2.36766273077505 2.48415812490069 H -10.58973425241205 -3.23999751176630 3.70158613781390 H -9.01602159070662 -2.88485986562496 5.37566445345779 H -8.72536052551579 -1.45295385193124 4.41060646278325 H -6.60549088504859 -2.45344759118394 4.93548106643719 H -6.89777957926794 -2.61258982439290 3.20349196794891 H -2.97684223466871 3.27518800452872 8.17248687018816 H -1.67259525709889 2.50980813278590 9.08241985438782 H -3.31652243262830 2.50673194268294 9.72526552414846 H -4.05625829490421 1.06109659356715 7.82215364292879 H -2.40430637222521 1.07069015680670 7.18243909827505 H -3.21511295059000 -0.05071505125423 9.91080257144250 H -1.57474418352056 -0.07630686098860 9.19800519319188 H -3.46526272098073 -3.32568580526975 7.28835101619731 H -0.67834396690528 -3.79169314705267 6.59649170095593 H -1.67917362791069 -3.42469181810050 5.17588312038061 H -3.58552333945851 -5.32777932814277 7.67193734189795 H -2.90999179142603 -6.90439138107307 7.31648431841281 H -1.63985301601724 -4.66910311832157 8.91318085935464 H -1.96255845772392 -6.33130780720730 9.37252946719910 H 0.27078753295232 -6.65115202014479 8.90107216023716 H 0.38023494767898 -5.19710601306340 7.92645884691721 H -0.83111340981483 -7.83700378105372 7.01870386852265 H 0.75880652281955 -7.23628339867939 6.56968487492906 H -1.08517989650566 -6.83504560994797 4.85999557514622 H -0.10385728793493 -5.44618794825667 5.27996264826068 N -4.24306308136105 -2.76542387579591 4.75297953036478 N -4.52016498895860 -1.71489968878473 5.52427344128184 H -4.93851095640618 -2.00396769404981 6.41525176810450 H -3.70989074742723 -1.12457254965308 5.69549470702278 Bond Distances (Angstroems) --------------------------- N1-C2=1.4584 N1-Mo8=1.9651 N1-C32=1.4783 C2-N1=1.4584 C2-C3=1.5182 C2-H20=1.0959 C2-H21=1.1010 C3-C2=1.5182 C3-N4=1.4633 C3-H22=1.0965 C3-H23=1.0986 N4-C3=1.4633 N4-C5=1.4640 N4-Mo8=2.1798 N4-C11=1.4733 C5-N4=1.4640 C5-C6=1.5228 C5-H18=1.0960 C5-H19=1.0986 C6-C5=1.5228 C6-N7=1.4577 C6-H16=1.0952 C6-H17=1.0996 N7-C6=1.4577 N7-Mo8=1.9459 N7-C46=1.4795 Mo8-N1=1.9651 Mo8-N4=2.1798 Mo8-N7=1.9459 Mo8-N9=1.9776 Mo8-C10=2.8672 Mo8-N126=1.7278 N9-Mo8=1.9776 N9-C10=1.4597 N9-C60=1.4659 C10-Mo8=2.8672 C10-N9=1.4597 C10-C11=1.5369 C10-H12=1.1003 C10-H13=1.0922 C11-N4=1.4733 C11-C10=1.5369 C11-H14=1.0917 C11-H15=1.0937 H12-C10=1.1003 H13-C10=1.0922 H14-C11=1.0917 H15-C11=1.0937 H16-C6=1.0952 H17-C6=1.0996 H18-C5=1.0960 H19-C5=1.0986 H20-C2=1.0959 H21-C2=1.1010 H22-C3=1.0965 H23-C3=1.0986 C24-C25=1.5246 C24-H66=1.0875 C24-H67=1.0870 C24-H68=1.0874 C25-C24=1.5246 C25-C26=1.5271 C25-H69=1.0922 C25-H70=1.0907 C26-C25=1.5271 C26-O27=1.4337 C26-H71=1.0945 C26-H72=1.0914 O27-C26=1.4337 O27-C28=1.3419 C28-O27=1.3419 C28-O29=1.2102 C28-N30=1.3572 O29-C28=1.2102 N30-C28=1.3572 N30-C31=1.4355 N30-H73=1.0077 C31-N30=1.4355 C31-C32=1.5575 C31-H74=1.0953 C31-H75=1.1045 C32-N1=1.4783 C32-C31=1.5575 C32-C33=1.5437 C32-C37=1.5484 C33-C32=1.5437 C33-C34=1.5275 C33-H76=1.0867 C33-H77=1.0900 C34-C33=1.5275 C34-C35=1.5342 C34-H78=1.0899 C34-H79=1.0913 C35-C34=1.5342 C35-C36=1.5307 C35-H80=1.0909 C35-H81=1.0904 C36-C35=1.5307 C36-C37=1.5294 C36-H82=1.0899 C36-H83=1.0913 C37-C32=1.5484 C37-C36=1.5294 C37-H84=1.0950 C37-H85=1.0906 C38-C39=1.5240 C38-H86=1.0874 C38-H87=1.0871 C38-H88=1.0861 C39-C38=1.5240 C39-C40=1.5230 C39-H89=1.0913 C39-H90=1.0906 C40-C39=1.5230 C40-O41=1.4365 C40-H91=1.0954 C40-H92=1.0948 O41-C40=1.4365 O41-C42=1.3320 C42-O41=1.3320 C42-O43=1.2228 C42-N44=1.3476 O43-C42=1.2228 N44-C42=1.3476 N44-C45=1.4403 N44-H93=1.0094 C45-N44=1.4403 C45-C46=1.5615 C45-H94=1.0964 C45-H95=1.0984 C46-N7=1.4795 C46-C45=1.5615 C46-C47=1.5477 C46-C51=1.5480 C47-C46=1.5477 C47-C48=1.5287 C47-H96=1.0874 C47-H97=1.0909 C48-C47=1.5287 C48-C49=1.5316 C48-H98=1.0901 C48-H99=1.0897 C49-C48=1.5316 C49-C50=1.5333 C49-H100=1.0902 C49-H101=1.0904 C50-C49=1.5333 C50-C51=1.5295 C50-H102=1.0897 C50-H103=1.0908 C51-C46=1.5480 C51-C50=1.5295 C51-H104=1.0871 C51-H105=1.0941 C52-C53=1.5239 C52-H106=1.0865 C52-H107=1.0869 C52-H108=1.0869 C53-C52=1.5239 C53-C54=1.5273 C53-H109=1.0927 C53-H110=1.0925 C54-C53=1.5273 C54-O55=1.4333 C54-H111=1.0917 C54-H112=1.0943 O55-C54=1.4333 O55-C56=1.3551 C56-O55=1.3551 C56-O57=1.2131 C56-N58=1.3443 O57-C56=1.2131 N58-C56=1.3443 N58-C59=1.4461 N58-H113=1.0091 C59-N58=1.4461 C59-C60=1.5386 C59-H114=1.0928 C59-H115=1.1061 C60-N9=1.4659 C60-C59=1.5386 C60-C61=1.5446 C60-C65=1.5607 C61-C60=1.5446 C61-C62=1.5326 C61-H116=1.0924 C61-H117=1.0885 C62-C61=1.5326 C62-C63=1.5376 C62-H118=1.0907 C62-H119=1.0911 C63-C62=1.5376 C63-C64=1.5244 C63-H120=1.0902 C63-H121=1.0915 C64-C63=1.5244 C64-C65=1.5309 C64-H122=1.0907 C64-H123=1.0908 C65-C60=1.5607 C65-C64=1.5309 C65-H124=1.0897 C65-H125=1.0913 H66-C24=1.0875 H67-C24=1.0870 H68-C24=1.0874 H69-C25=1.0922 H70-C25=1.0907 H71-C26=1.0945 H72-C26=1.0914 H73-N30=1.0077 H74-C31=1.0953 H75-C31=1.1045 H76-C33=1.0867 H77-C33=1.0900 H78-C34=1.0899 H79-C34=1.0913 H80-C35=1.0909 H81-C35=1.0904 H82-C36=1.0899 H83-C36=1.0913 H84-C37=1.0950 H85-C37=1.0906 H86-C38=1.0874 H87-C38=1.0871 H88-C38=1.0861 H89-C39=1.0913 H90-C39=1.0906 H91-C40=1.0954 H92-C40=1.0948 H93-N44=1.0094 H94-C45=1.0964 H95-C45=1.0984 H96-C47=1.0874 H97-C47=1.0909 H98-C48=1.0901 H99-C48=1.0897 H100-C49=1.0902 H101-C49=1.0904 H102-C50=1.0897 H103-C50=1.0908 H104-C51=1.0871 H105-C51=1.0941 H106-C52=1.0865 H107-C52=1.0869 H108-C52=1.0869 H109-C53=1.0927 H110-C53=1.0925 H111-C54=1.0917 H112-C54=1.0943 H113-N58=1.0091 H114-C59=1.0928 H115-C59=1.1061 H116-C61=1.0924 H117-C61=1.0885 H118-C62=1.0907 H119-C62=1.0911 H120-C63=1.0902 H121-C63=1.0915 H122-C64=1.0907 H123-C64=1.0908 H124-C65=1.0897 H125-C65=1.0913 N126-Mo8=1.7278 N126-N127=1.3324 N127-N126=1.3324 N127-H128=1.0259 N127-H129=1.0170 H128-N127=1.0259 H129-N127=1.0170 C H Rav=1.0922 sigma=0.0042 Rmin=1.0861 Rmax=1.1061 69 C C Rav=1.5350 sigma=0.0115 Rmin=1.5182 Rmax=1.5615 30 N H Rav=1.0138 sigma=0.0068 Rmin=1.0077 Rmax=1.0259 5 N C Rav=1.4381 sigma=0.0458 Rmin=1.3443 Rmax=1.4795 15 N N Rav=1.3324 sigma=0.0000 Rmin=1.3324 Rmax=1.3324 1 O C Rav=1.3309 sigma=0.0901 Rmin=1.2102 Rmax=1.4365 9 Mo C Rav=2.8672 sigma=0.0000 Rmin=2.8672 Rmax=2.8672 1 Mo N Rav=1.9593 sigma=0.1434 Rmin=1.7278 Rmax=2.1798 5 selected bond angles (degree) -------------------- Mo8-N1-C2=119.52 C32-N1-C2=112.53 C32-N1-Mo8=125.58 C3-C2-N1=108.87 H20-C2-N1=111.35 H20-C2-C3=107.66 H21-C2-N1=111.00 H21-C2-C3=110.40 H21-C2-H20=107.51 N4-C3-C2=109.07 H22-C3-C2=108.51 H22-C3-N4=107.79 H23-C3-C2=110.73 H23-C3-N4=111.48 H23-C3-H22=109.17 C5-N4-C3=112.06 Mo8-N4-C3=107.01 Mo8-N4-C5=103.50 C11-N4-C3=109.37 C11-N4-C5=111.49 C11-N4-Mo8=113.26 C6-C5-N4=107.09 H18-C5-N4=109.23 H18-C5-C6=108.97 H19-C5-N4=111.80 H19-C5-C6=111.17 H19-C5-H18=108.54 N7-C6-C5=108.68 H16-C6-C5=108.65 H16-C6-N7=111.97 H17-C6-C5=109.77 H17-C6-N7=109.98 H17-C6-H16=107.76 Mo8-N7-C6=118.56 C46-N7-C6=114.95 C46-N7-Mo8=126.46 N4-Mo8-N1= 78.77 N7-Mo8-N1=123.63 N7-Mo8-N4= 78.12 N9-Mo8-N1=117.37 N9-Mo8-N4= 75.74 N9-Mo8-N7=105.41 C10-Mo8-N1=123.15 C10-Mo8-N4= 55.69 C10-Mo8-N7= 81.41 C10-Mo8-N9= 28.13 N126-Mo8-N1=101.71 N126-Mo8-N4=178.65 N126-Mo8-N7=102.57 N126-Mo8-N9=102.94 N126-Mo8-C10=123.18 C10-N9-Mo8=112.18 C60-N9-Mo8=134.52 C60-N9-C10=113.30 N9-C10-Mo8= 39.70 C11-C10-Mo8= 82.67 C11-C10-N9=110.03 H12-C10-Mo8= 93.71 H12-C10-N9=109.48 H12-C10-C11=109.79 H13-C10-Mo8=150.28 H13-C10-N9=111.60 H13-C10-C11=108.83 H13-C10-H12=107.06 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=344.79 C3-C2-N1-C32=181.31 H20-C2-N1-Mo8=226.26 H20-C2-N1-C32= 62.78 H21-C2-N1-Mo8=106.51 H21-C2-N1-C32=303.03 N4-C3-C2-N1= 39.09 N4-C3-C2-H20=159.92 N4-C3-C2-H21=277.01 H22-C3-C2-N1=281.92 H22-C3-C2-H20= 42.75 H22-C3-C2-H21=159.84 H23-C3-C2-N1=162.12 H23-C3-C2-H20=282.95 H23-C3-C2-H21= 40.03 C5-N4-C3-C2= 69.23 C5-N4-C3-H22=186.86 C5-N4-C3-H23=306.66 Mo8-N4-C3-C2=316.44 Mo8-N4-C3-H22= 74.06 Mo8-N4-C3-H23=193.86 C11-N4-C3-C2=193.39 C11-N4-C3-H22=311.02 C11-N4-C3-H23= 70.82 C6-C5-N4-C3=193.60 C6-C5-N4-Mo8=308.56 C6-C5-N4-C11= 70.64 H18-C5-N4-C3=311.47 H18-C5-N4-Mo8= 66.42 H18-C5-N4-C11=188.50 H19-C5-N4-C3= 71.61 H19-C5-N4-Mo8=186.57 H19-C5-N4-C11=308.64 N7-C6-C5-N4= 40.72 N7-C6-C5-H18=282.69 N7-C6-C5-H19=163.10 H16-C6-C5-N4=162.78 H16-C6-C5-H18= 44.75 H16-C6-C5-H19=285.17 H17-C6-C5-N4=280.39 H17-C6-C5-H18=162.36 H17-C6-C5-H19= 42.78 Mo8-N7-C6-C5=352.36 Mo8-N7-C6-H16=232.34 Mo8-N7-C6-H17=112.55 C46-N7-C6-C5=174.15 C46-N7-C6-H16= 54.13 C46-N7-C6-H17=294.35 N4-Mo8-N1-C2=353.15 N4-Mo8-N1-C32=154.31 N7-Mo8-N1-C2=285.74 N7-Mo8-N1-C32= 86.90 N9-Mo8-N1-C2= 60.46 N9-Mo8-N1-C32=221.63 C10-Mo8-N1-C2= 28.46 C10-Mo8-N1-C32=189.62 N126-Mo8-N1-C2=171.86 N126-Mo8-N1-C32=333.02 N1-Mo8-N4-C3= 28.05 N1-Mo8-N4-C5=269.54 N1-Mo8-N4-C11=148.65 N7-Mo8-N4-C3=156.28 N7-Mo8-N4-C5= 37.77 N7-Mo8-N4-C11=276.88 N9-Mo8-N4-C3=265.77 N9-Mo8-N4-C5=147.25 N9-Mo8-N4-C11= 26.37 C10-Mo8-N4-C3=243.92 C10-Mo8-N4-C5=125.40 C10-Mo8-N4-C11= 4.52 N126-Mo8-N4-C3=277.35 N126-Mo8-N4-C5=158.84 N126-Mo8-N4-C11= 37.95 N1-Mo8-N7-C6= 51.01 N1-Mo8-N7-C46=228.99 N4-Mo8-N7-C6=343.28 N4-Mo8-N7-C46=161.26 N9-Mo8-N7-C6=271.89 N9-Mo8-N7-C46= 89.87 C10-Mo8-N7-C6=286.70 C10-Mo8-N7-C46=104.68 N126-Mo8-N7-C6=164.47 N126-Mo8-N7-C46=342.45 C10-N9-Mo8-N1=250.27 C10-N9-Mo8-N4=319.29 C10-N9-Mo8-N7= 32.42 C10-N9-Mo8-N126=139.57 C60-N9-Mo8-N1= 70.04 C60-N9-Mo8-N4=139.07 C60-N9-Mo8-N7=212.19 C60-N9-Mo8-C10=179.78 C60-N9-Mo8-N126=319.35 Mo8-C10-N9-C60=180.17 C11-C10-N9-Mo8= 49.32 C11-C10-N9-C60=229.49 H12-C10-N9-Mo8=288.57 H12-C10-N9-C60=108.75 H13-C10-N9-Mo8=170.23 H13-C10-N9-C60=350.41 CMA Distance (Angstroems) --------------------------- R(CMA): 4.8446 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 300 : : # atomic orbitals 299 : : # shells 185 : : # electrons 316 : : 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 -176.1517349 -0.176152E+03 0.670E-05 2.20 0.0 T 2 -176.1517349 0.157172E-10 0.975E-05 2.20 90.3 T 3 -176.1517349 -0.440821E-10 0.287E-05 2.20 307.1 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7842334 -21.3401 ... ... ... ... 152 2.0000 -0.4334791 -11.7956 153 2.0000 -0.4319414 -11.7537 154 2.0000 -0.4290123 -11.6740 155 2.0000 -0.4177876 -11.3686 156 2.0000 -0.4091751 -11.1342 157 2.0000 -0.3938102 -10.7161 158 2.0000 -0.3844328 -10.4609 (HOMO) 159 -0.3034709 -8.2579 (LUMO) 160 -0.2880999 -7.8396 161 -0.2489332 -6.7738 162 -0.2403659 -6.5407 163 -0.2297720 -6.2524 ... ... ... 299 1.9197953 52.2403 ------------------------------------------------------------- HL-Gap 0.0809619 Eh 2.2031 eV Fermi-level -0.3439519 Eh -9.3594 eV SCC (total) 0 d, 0 h, 0 min, 0.135 sec SCC setup ... 0 min, 0.003 sec ( 2.063%) Dispersion ... 0 min, 0.002 sec ( 1.799%) classical contributions ... 0 min, 0.000 sec ( 0.218%) integral evaluation ... 0 min, 0.012 sec ( 8.889%) iterations ... 0 min, 0.038 sec ( 27.971%) molecular gradient ... 0 min, 0.078 sec ( 57.856%) printout ... 0 min, 0.002 sec ( 1.182%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -174.094762775266 Eh :: :: total w/o Gsasa/hb -174.048313081518 Eh :: :: gradient norm 0.000311373118 Eh/a0 :: :: HOMO-LUMO gap 2.203085789062 eV :: ::.................................................:: :: SCC energy -176.151734865295 Eh :: :: -> isotropic ES 0.305486595396 Eh :: :: -> anisotropic ES 0.008798876808 Eh :: :: -> anisotropic XC 0.074356609201 Eh :: :: -> dispersion -0.163088655623 Eh :: :: -> Gsolv -0.099072491974 Eh :: :: -> Gelec -0.052622798226 Eh :: :: -> Gsasa -0.050973573620 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.047145476458 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00031 estimated CPU time 59.36 min estimated wall time 7.42 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : -18.71 11.73 12.95 15.46 19.73 22.07 eigval : 24.18 28.82 29.95 33.04 39.01 40.94 eigval : 45.76 47.78 54.14 56.88 61.16 68.02 eigval : 68.47 72.33 78.11 80.75 86.02 88.53 eigval : 92.00 97.54 102.91 106.79 112.71 127.55 eigval : 137.02 145.02 147.00 153.15 161.01 167.65 eigval : 168.57 175.83 182.25 183.06 190.34 198.49 eigval : 205.76 210.87 213.74 227.34 228.24 231.51 eigval : 235.40 237.31 241.00 247.74 251.03 254.16 eigval : 261.83 263.41 271.87 283.91 286.95 291.81 eigval : 304.72 310.41 321.66 326.51 329.07 347.37 eigval : 350.46 357.11 364.38 369.98 379.90 385.87 eigval : 390.28 392.35 398.90 405.89 415.60 418.17 eigval : 431.50 437.50 445.61 450.19 456.93 461.12 eigval : 469.08 475.06 478.28 485.45 489.07 495.98 eigval : 522.64 547.45 549.48 554.72 559.07 567.29 eigval : 570.90 572.27 581.66 602.27 629.45 631.79 eigval : 638.97 646.78 655.78 671.45 681.71 682.10 eigval : 687.00 688.51 706.08 763.24 764.24 770.60 eigval : 785.59 793.54 794.88 800.43 804.79 807.32 eigval : 825.03 841.88 854.19 855.28 868.64 880.82 eigval : 888.01 891.61 893.84 894.82 901.86 904.33 eigval : 904.97 909.17 913.24 917.09 919.00 923.87 eigval : 938.12 941.29 949.51 960.00 963.97 965.60 eigval : 969.80 972.23 974.34 976.95 979.21 981.82 eigval : 985.70 986.53 999.34 1002.59 1009.67 1011.13 eigval : 1015.19 1026.35 1038.57 1041.55 1046.18 1049.97 eigval : 1058.46 1067.89 1069.50 1083.51 1084.90 1089.34 eigval : 1089.75 1091.06 1094.03 1098.28 1101.15 1103.15 eigval : 1108.24 1112.94 1115.86 1118.76 1119.36 1126.48 eigval : 1128.19 1128.57 1131.31 1139.10 1142.69 1145.84 eigval : 1147.06 1148.85 1149.86 1150.30 1151.12 1153.42 eigval : 1154.38 1155.57 1156.29 1159.46 1160.03 1161.59 eigval : 1164.65 1164.87 1165.28 1181.61 1183.69 1189.51 eigval : 1194.09 1197.75 1200.92 1213.29 1214.70 1220.71 eigval : 1222.47 1228.05 1228.64 1230.50 1235.19 1236.34 eigval : 1236.86 1240.72 1241.22 1243.11 1247.03 1255.02 eigval : 1255.92 1256.66 1259.30 1263.90 1264.69 1267.44 eigval : 1269.01 1270.53 1291.45 1293.09 1301.73 1308.70 eigval : 1313.62 1314.52 1314.88 1321.56 1322.62 1322.97 eigval : 1326.35 1328.39 1330.52 1332.91 1334.25 1338.51 eigval : 1338.94 1339.68 1342.88 1344.23 1345.71 1346.39 eigval : 1346.72 1347.53 1348.50 1349.11 1351.98 1354.69 eigval : 1356.52 1363.44 1396.93 1407.39 1408.83 1412.77 eigval : 1413.21 1422.90 1424.04 1428.19 1436.30 1438.68 eigval : 1444.93 1449.57 1453.50 1455.41 1459.68 1461.58 eigval : 1462.69 1468.49 1474.19 1474.39 1477.88 1481.67 eigval : 1483.38 1483.88 1485.06 1486.88 1487.72 1489.17 eigval : 1491.06 1492.23 1492.50 1493.03 1493.59 1494.30 eigval : 1497.62 1498.60 1501.33 1503.02 1504.04 1508.64 eigval : 1510.96 1512.97 1516.46 1537.55 1700.99 1745.51 eigval : 1746.80 2785.33 2808.28 2849.45 2856.84 2870.13 eigval : 2901.65 2903.91 2906.98 2913.44 2924.58 2926.82 eigval : 2933.05 2933.28 2934.77 2941.99 2944.72 2945.93 eigval : 2946.44 2946.74 2947.76 2957.89 2962.41 2965.51 eigval : 2967.78 2968.26 2968.97 2971.35 2973.88 2975.81 eigval : 2976.42 2977.71 2979.00 2981.43 2982.39 2982.76 eigval : 2983.30 2986.88 2988.06 2988.97 2989.04 2989.30 eigval : 2990.44 2994.88 2995.56 2996.65 2997.28 2997.79 eigval : 2998.45 3000.82 3001.84 3004.22 3005.34 3006.29 eigval : 3007.27 3008.75 3009.98 3017.32 3031.13 3037.21 eigval : 3038.52 3040.82 3043.35 3043.59 3043.95 3046.02 eigval : 3046.11 3047.67 3049.83 3055.34 3189.95 3308.13 eigval : 3432.72 3436.72 3460.99 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7842337 -21.3401 ... ... ... ... 146 2.0000 -0.4498243 -12.2403 147 2.0000 -0.4462196 -12.1423 148 2.0000 -0.4456137 -12.1258 149 2.0000 -0.4449471 -12.1076 150 2.0000 -0.4383477 -11.9280 151 2.0000 -0.4357826 -11.8582 152 2.0000 -0.4334791 -11.7956 153 2.0000 -0.4319414 -11.7537 154 2.0000 -0.4290123 -11.6740 155 2.0000 -0.4177876 -11.3686 156 2.0000 -0.4091750 -11.1342 157 2.0000 -0.3938102 -10.7161 158 2.0000 -0.3844328 -10.4609 (HOMO) 159 -0.3034709 -8.2579 (LUMO) 160 -0.2880998 -7.8396 161 -0.2489333 -6.7738 162 -0.2403659 -6.5407 163 -0.2297719 -6.2524 164 -0.2245453 -6.1102 165 -0.2132342 -5.8024 166 -0.1163135 -3.1651 167 -0.0880204 -2.3952 168 -0.0744979 -2.0272 169 -0.0662284 -1.8022 ... ... ... 299 1.9197953 52.2403 ------------------------------------------------------------- HL-Gap 0.0809620 Eh 2.2031 eV Fermi-level -0.3439518 Eh -9.3594 eV # Z covCN q C6AA α(0) 1 7 N 2.678 -0.280 27.224 7.749 2 6 C 3.839 0.006 20.456 6.434 3 6 C 3.865 -0.013 20.770 6.481 4 7 N 3.553 -0.124 23.687 7.228 5 6 C 3.910 -0.014 20.774 6.478 6 6 C 3.860 0.003 20.494 6.438 7 7 N 2.678 -0.262 26.797 7.688 8 42 Mo 5.068 0.530 362.161 39.141 9 7 N 2.674 -0.285 27.345 7.766 10 6 C 3.922 -0.005 20.598 6.450 11 6 C 3.802 -0.023 20.989 6.523 12 1 H 0.923 0.056 2.241 2.341 13 1 H 0.924 0.076 2.016 2.220 14 1 H 0.924 0.086 1.920 2.167 15 1 H 0.924 0.081 1.973 2.197 16 1 H 0.924 0.081 1.973 2.197 17 1 H 0.923 0.066 2.126 2.280 18 1 H 0.924 0.083 1.951 2.184 19 1 H 0.923 0.082 1.954 2.186 20 1 H 0.924 0.075 2.034 2.230 21 1 H 0.923 0.050 2.321 2.383 22 1 H 0.924 0.086 1.918 2.166 23 1 H 0.923 0.078 2.003 2.213 24 6 C 3.752 -0.109 22.645 6.786 25 6 C 3.799 -0.062 21.694 6.632 26 6 C 3.699 0.073 19.509 6.317 27 8 O 1.707 -0.299 18.976 5.881 28 6 C 2.654 0.402 20.211 7.355 29 8 O 0.858 -0.489 23.549 6.506 30 7 N 2.686 -0.197 25.271 7.466 31 6 C 3.746 -0.002 20.676 6.486 32 6 C 3.881 0.066 19.425 6.266 33 6 C 3.809 -0.073 21.893 6.660 34 6 C 3.803 -0.062 21.687 6.630 35 6 C 3.804 -0.066 21.764 6.642 36 6 C 3.802 -0.062 21.698 6.632 37 6 C 3.807 -0.073 21.895 6.661 38 6 C 3.753 -0.117 22.805 6.810 39 6 C 3.800 -0.066 21.766 6.643 40 6 C 3.696 0.076 19.473 6.312 41 8 O 1.707 -0.289 18.797 5.854 42 6 C 2.652 0.400 20.244 7.361 43 8 O 0.858 -0.525 24.342 6.615 44 7 N 2.686 -0.183 24.962 7.420 45 6 C 3.746 -0.010 20.824 6.509 46 6 C 3.877 0.063 19.488 6.277 47 6 C 3.808 -0.079 21.994 6.676 48 6 C 3.803 -0.063 21.708 6.633 49 6 C 3.803 -0.067 21.779 6.644 50 6 C 3.802 -0.064 21.725 6.636 51 6 C 3.807 -0.077 21.957 6.671 52 6 C 3.753 -0.118 22.823 6.812 53 6 C 3.799 -0.063 21.716 6.635 54 6 C 3.696 0.071 19.555 6.326 55 8 O 1.706 -0.327 19.468 5.957 56 6 C 2.653 0.399 20.261 7.364 57 8 O 0.858 -0.505 23.891 6.553 58 7 N 2.685 -0.222 25.850 7.551 59 6 C 3.752 0.008 20.506 6.458 60 6 C 3.853 0.072 19.348 6.256 61 6 C 3.805 -0.073 21.886 6.660 62 6 C 3.801 -0.064 21.726 6.636 63 6 C 3.803 -0.065 21.746 6.639 64 6 C 3.802 -0.065 21.746 6.639 65 6 C 3.806 -0.079 22.006 6.678 66 1 H 0.925 0.045 2.377 2.411 67 1 H 0.925 0.047 2.363 2.404 68 1 H 0.925 0.043 2.412 2.429 69 1 H 0.924 0.047 2.352 2.398 70 1 H 0.924 0.052 2.291 2.367 71 1 H 0.924 0.054 2.267 2.355 72 1 H 0.924 0.069 2.098 2.265 73 1 H 0.860 0.190 1.160 1.687 74 1 H 0.924 0.081 1.968 2.194 75 1 H 0.923 0.064 2.155 2.296 76 1 H 0.925 0.053 2.287 2.365 77 1 H 0.925 0.053 2.278 2.360 78 1 H 0.925 0.050 2.323 2.384 79 1 H 0.924 0.043 2.411 2.428 80 1 H 0.924 0.040 2.445 2.445 81 1 H 0.924 0.046 2.368 2.406 82 1 H 0.925 0.043 2.415 2.430 83 1 H 0.924 0.039 2.460 2.453 84 1 H 0.924 0.058 2.224 2.332 85 1 H 0.924 0.046 2.368 2.406 86 1 H 0.925 0.046 2.375 2.410 87 1 H 0.925 0.049 2.338 2.391 88 1 H 0.925 0.059 2.212 2.326 89 1 H 0.924 0.055 2.253 2.347 90 1 H 0.924 0.062 2.172 2.305 91 1 H 0.924 0.057 2.232 2.336 92 1 H 0.924 0.052 2.290 2.367 93 1 H 0.860 0.201 1.101 1.644 94 1 H 0.924 0.068 2.109 2.271 95 1 H 0.924 0.093 1.854 2.129 96 1 H 0.925 0.058 2.225 2.332 97 1 H 0.924 0.058 2.217 2.329 98 1 H 0.925 0.053 2.288 2.366 99 1 H 0.925 0.045 2.388 2.417 100 1 H 0.924 0.044 2.393 2.419 101 1 H 0.924 0.046 2.377 2.411 102 1 H 0.925 0.037 2.484 2.465 103 1 H 0.924 0.046 2.374 2.409 104 1 H 0.925 0.056 2.251 2.346 105 1 H 0.924 0.064 2.154 2.295 106 1 H 0.925 0.058 2.218 2.329 107 1 H 0.925 0.050 2.314 2.379 108 1 H 0.925 0.052 2.294 2.368 109 1 H 0.924 0.043 2.403 2.424 110 1 H 0.924 0.039 2.465 2.455 111 1 H 0.924 0.067 2.121 2.278 112 1 H 0.924 0.058 2.221 2.330 113 1 H 0.860 0.240 0.923 1.505 114 1 H 0.924 0.081 1.973 2.197 115 1 H 0.922 0.073 2.059 2.244 116 1 H 0.924 0.031 2.568 2.506 117 1 H 0.925 0.062 2.173 2.305 118 1 H 0.924 0.024 2.674 2.557 119 1 H 0.924 0.047 2.357 2.401 120 1 H 0.924 0.047 2.358 2.401 121 1 H 0.924 0.033 2.547 2.496 122 1 H 0.924 0.051 2.311 2.377 123 1 H 0.924 0.052 2.301 2.372 124 1 H 0.925 0.060 2.196 2.317 125 1 H 0.924 0.047 2.360 2.402 126 7 N 1.837 -0.267 27.774 7.810 127 7 N 2.725 -0.215 25.693 7.528 128 1 H 0.859 0.224 0.992 1.561 129 1 H 0.860 0.184 1.193 1.711 Mol. C6AA /au·bohr⁶ : 143949.654843 Mol. C8AA /au·bohr⁸ : 3528415.204163 Mol. α(0) /au : 572.673526 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 3.327 -- 8 Mo 1.075 2 C 0.995 32 C 0.971 2 6 C 3.982 -- 1 N 0.995 3 C 0.989 20 H 0.949 21 H 0.946 3 6 C 3.966 -- 2 C 0.989 4 N 0.969 23 H 0.961 22 H 0.944 4 7 N 3.449 -- 3 C 0.969 5 C 0.969 11 C 0.963 8 Mo 0.391 5 6 C 3.967 -- 6 C 0.989 4 N 0.969 19 H 0.959 18 H 0.935 6 6 C 3.978 -- 7 N 0.994 5 C 0.989 16 H 0.944 17 H 0.941 7 7 N 3.378 -- 8 Mo 1.137 6 C 0.994 46 C 0.971 8 42 Mo 7.206 -- 126 N 2.022 7 N 1.137 1 N 1.075 9 N 1.046 4 N 0.391 127 N 0.241 9 7 N 3.307 -- 8 Mo 1.046 10 C 0.994 60 C 0.979 10 6 C 3.982 -- 9 N 0.994 11 C 0.976 13 H 0.955 12 H 0.938 11 6 C 3.962 -- 10 C 0.976 15 H 0.964 4 N 0.963 14 H 0.959 12 1 H 0.996 -- 10 C 0.938 13 1 H 0.993 -- 10 C 0.955 14 1 H 0.991 -- 11 C 0.959 15 1 H 0.993 -- 11 C 0.964 16 1 H 0.992 -- 6 C 0.944 17 1 H 0.994 -- 6 C 0.941 18 1 H 0.992 -- 5 C 0.935 19 1 H 0.992 -- 5 C 0.959 20 1 H 0.993 -- 2 C 0.949 21 1 H 0.996 -- 2 C 0.946 22 1 H 0.992 -- 3 C 0.944 23 1 H 0.993 -- 3 C 0.961 24 6 C 3.995 -- 25 C 1.020 68 H 0.987 66 H 0.987 67 H 0.986 25 6 C 3.993 -- 24 C 1.020 26 C 1.001 69 H 0.976 70 H 0.973 26 6 C 3.914 -- 25 C 1.001 71 H 0.970 72 H 0.969 27 O 0.929 27 8 O 2.251 -- 28 C 1.087 26 C 0.929 29 O 0.134 28 6 C 3.941 -- 29 O 1.614 30 N 1.193 27 O 1.087 29 8 O 1.952 -- 28 C 1.614 30 N 0.160 27 O 0.134 30 7 N 3.404 -- 28 C 1.193 31 C 1.007 73 H 0.932 29 O 0.160 31 6 C 3.956 -- 30 N 1.007 74 H 0.955 32 C 0.941 75 H 0.914 32 6 C 3.974 -- 33 C 0.979 1 N 0.971 37 C 0.967 31 C 0.941 33 6 C 3.989 -- 34 C 1.007 32 C 0.979 76 H 0.968 77 H 0.966 34 6 C 3.996 -- 33 C 1.007 35 C 1.004 78 H 0.978 79 H 0.973 35 6 C 3.995 -- 36 C 1.006 34 C 1.004 80 H 0.981 81 H 0.980 36 6 C 3.995 -- 35 C 1.006 37 C 1.006 83 H 0.976 82 H 0.974 37 6 C 3.993 -- 36 C 1.006 32 C 0.967 85 H 0.959 84 H 0.941 38 6 C 3.992 -- 39 C 1.017 86 H 0.987 87 H 0.987 88 H 0.985 39 6 C 3.989 -- 38 C 1.017 40 C 1.003 89 H 0.976 90 H 0.975 40 6 C 3.906 -- 39 C 1.003 92 H 0.970 91 H 0.968 41 O 0.920 41 8 O 2.269 -- 42 C 1.113 40 C 0.920 43 O 0.126 42 6 C 3.941 -- 43 O 1.534 44 N 1.232 41 O 1.113 43 8 O 1.922 -- 42 C 1.534 44 N 0.153 41 O 0.126 44 7 N 3.429 -- 42 C 1.232 45 C 0.999 93 H 0.926 43 O 0.153 45 6 C 3.953 -- 44 N 0.999 94 H 0.959 46 C 0.942 95 H 0.914 46 6 C 3.971 -- 47 C 0.977 7 N 0.971 51 C 0.962 45 C 0.942 47 6 C 3.989 -- 48 C 1.008 46 C 0.977 97 H 0.968 96 H 0.967 48 6 C 3.995 -- 47 C 1.008 49 C 1.005 98 H 0.976 99 H 0.970 49 6 C 3.995 -- 48 C 1.005 50 C 1.004 100 H 0.980 101 H 0.980 50 6 C 3.994 -- 51 C 1.006 49 C 1.004 103 H 0.976 102 H 0.975 51 6 C 3.990 -- 50 C 1.006 46 C 0.962 104 H 0.952 105 H 0.947 52 6 C 3.991 -- 53 C 1.017 107 H 0.987 108 H 0.986 106 H 0.985 53 6 C 3.994 -- 52 C 1.017 54 C 1.000 110 H 0.978 109 H 0.977 54 6 C 3.912 -- 53 C 1.000 111 H 0.970 112 H 0.969 55 O 0.931 55 8 O 2.219 -- 56 C 1.055 54 C 0.931 57 O 0.128 56 6 C 3.941 -- 57 O 1.600 58 N 1.237 55 O 1.055 57 8 O 1.936 -- 56 C 1.600 58 N 0.169 55 O 0.128 58 7 N 3.410 -- 56 C 1.237 59 C 0.985 113 H 0.890 57 O 0.169 59 6 C 3.957 -- 58 N 0.985 60 C 0.970 114 H 0.957 115 H 0.903 60 6 C 3.974 -- 9 N 0.979 59 C 0.970 61 C 0.968 65 C 0.957 61 6 C 3.992 -- 62 C 1.005 60 C 0.968 117 H 0.967 116 H 0.965 62 6 C 3.994 -- 61 C 1.005 63 C 1.002 118 H 0.980 119 H 0.979 63 6 C 3.996 -- 64 C 1.011 62 C 1.002 120 H 0.978 121 H 0.976 64 6 C 3.993 -- 63 C 1.011 65 C 1.007 122 H 0.976 123 H 0.974 65 6 C 3.989 -- 64 C 1.007 125 H 0.972 124 H 0.963 60 C 0.957 66 1 H 0.998 -- 24 C 0.987 67 1 H 0.998 -- 24 C 0.986 68 1 H 0.998 -- 24 C 0.987 69 1 H 0.998 -- 25 C 0.976 70 1 H 0.997 -- 25 C 0.973 71 1 H 0.997 -- 26 C 0.970 72 1 H 0.995 -- 26 C 0.969 73 1 H 0.964 -- 30 N 0.932 74 1 H 0.993 -- 31 C 0.955 75 1 H 0.994 -- 31 C 0.914 76 1 H 0.997 -- 33 C 0.968 77 1 H 0.996 -- 33 C 0.966 78 1 H 0.997 -- 34 C 0.978 79 1 H 0.998 -- 34 C 0.973 80 1 H 0.998 -- 35 C 0.981 81 1 H 0.998 -- 35 C 0.980 82 1 H 0.997 -- 36 C 0.974 83 1 H 0.998 -- 36 C 0.976 84 1 H 0.996 -- 37 C 0.941 85 1 H 0.997 -- 37 C 0.959 86 1 H 0.998 -- 38 C 0.987 87 1 H 0.998 -- 38 C 0.987 88 1 H 0.996 -- 38 C 0.985 89 1 H 0.997 -- 39 C 0.976 90 1 H 0.996 -- 39 C 0.975 91 1 H 0.996 -- 40 C 0.968 92 1 H 0.997 -- 40 C 0.970 93 1 H 0.958 -- 44 N 0.926 94 1 H 0.995 -- 45 C 0.959 95 1 H 0.990 -- 45 C 0.914 96 1 H 0.997 -- 47 C 0.967 97 1 H 0.996 -- 47 C 0.968 98 1 H 0.997 -- 48 C 0.976 99 1 H 0.998 -- 48 C 0.970 100 1 H 0.998 -- 49 C 0.980 101 1 H 0.998 -- 49 C 0.980 102 1 H 0.998 -- 50 C 0.975 103 1 H 0.997 -- 50 C 0.976 104 1 H 0.996 -- 51 C 0.952 105 1 H 0.995 -- 51 C 0.947 106 1 H 0.996 -- 52 C 0.985 107 1 H 0.997 -- 52 C 0.987 108 1 H 0.997 -- 52 C 0.986 109 1 H 0.998 -- 53 C 0.977 110 1 H 0.998 -- 53 C 0.978 111 1 H 0.995 -- 54 C 0.970 112 1 H 0.997 -- 54 C 0.969 113 1 H 0.942 -- 58 N 0.890 114 1 H 0.993 -- 59 C 0.957 115 1 H 0.994 -- 59 C 0.903 116 1 H 0.999 -- 61 C 0.965 117 1 H 0.996 -- 61 C 0.967 118 1 H 0.999 -- 62 C 0.980 119 1 H 0.997 -- 62 C 0.979 120 1 H 0.997 -- 63 C 0.978 121 1 H 0.999 -- 63 C 0.976 122 1 H 0.997 -- 64 C 0.976 123 1 H 0.996 -- 64 C 0.974 124 1 H 0.996 -- 65 C 0.963 125 1 H 0.997 -- 65 C 0.972 126 7 N 3.400 -- 8 Mo 2.022 127 N 1.161 127 7 N 3.251 -- 126 N 1.161 129 H 0.909 128 H 0.866 8 Mo 0.241 128 1 H 0.949 -- 127 N 0.866 129 1 H 0.965 -- 127 N 0.909 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -9.568 -9.059 7.297 full: -9.772 -9.490 7.367 39.362 molecular quadrupole (traceless): xx xy yy xz yz zz q only: 12.099 112.747 30.802 -135.682 -93.925 -42.901 q+dip: 10.395 121.601 33.217 -139.660 -103.384 -43.612 full: 9.572 121.099 33.938 -139.439 -102.018 -43.510 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 861.0228625 center of mass at/Å : -4.1535011 -2.9189849 4.3775492 moments of inertia/u·Å² : 0.9733554E+04 0.1443980E+05 0.1470343E+05 rotational constants/cm⁻¹ : 0.1731909E-02 0.1167443E-02 0.1146510E-02 * 125 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4583833 2 6 C 3 6 C 1.5182038 3 6 C 4 7 N 1.4633024 4 7 N 5 6 C 1.4640311 5 6 C 6 6 C 1.5228384 6 6 C 7 7 N 1.4576760 1 7 N 8 42 Mo 1.9651385 7 7 N 8 42 Mo 1.9458885 8 42 Mo 9 7 N 1.9776140 (max) 9 7 N 10 6 C 1.4596877 4 7 N 11 6 C 1.4732672 10 6 C 11 6 C 1.5368509 10 6 C 12 1 H 1.1002945 10 6 C 13 1 H 1.0922330 11 6 C 14 1 H 1.0916974 11 6 C 15 1 H 1.0936650 6 6 C 16 1 H 1.0951889 6 6 C 17 1 H 1.0995946 5 6 C 18 1 H 1.0959581 5 6 C 19 1 H 1.0985754 2 6 C 20 1 H 1.0959496 2 6 C 21 1 H 1.1009719 3 6 C 22 1 H 1.0964895 3 6 C 23 1 H 1.0985526 24 6 C 25 6 C 1.5245770 25 6 C 26 6 C 1.5270508 26 6 C 27 8 O 1.4336629 27 8 O 28 6 C 1.3418729 28 6 C 29 8 O 1.2102139 28 6 C 30 7 N 1.3571676 30 7 N 31 6 C 1.4355182 1 7 N 32 6 C 1.4782787 33 6 C 34 6 C 1.5275219 34 6 C 35 6 C 1.5342074 35 6 C 36 6 C 1.5307173 36 6 C 37 6 C 1.5294397 38 6 C 39 6 C 1.5240355 39 6 C 40 6 C 1.5229586 40 6 C 41 8 O 1.4364505 41 8 O 42 6 C 1.3320144 42 6 C 43 8 O 1.2228278 42 6 C 44 7 N 1.3476055 44 7 N 45 6 C 1.4402912 7 7 N 46 6 C 1.4795100 47 6 C 48 6 C 1.5286676 48 6 C 49 6 C 1.5315582 49 6 C 50 6 C 1.5333048 50 6 C 51 6 C 1.5294688 52 6 C 53 6 C 1.5238552 53 6 C 54 6 C 1.5272894 54 6 C 55 8 O 1.4332773 55 8 O 56 6 C 1.3550682 56 6 C 57 8 O 1.2130751 56 6 C 58 7 N 1.3443322 58 7 N 59 6 C 1.4461261 9 7 N 60 6 C 1.4658986 59 6 C 60 6 C 1.5385713 61 6 C 62 6 C 1.5325698 62 6 C 63 6 C 1.5375991 63 6 C 64 6 C 1.5243900 64 6 C 65 6 C 1.5308573 24 6 C 66 1 H 1.0874581 24 6 C 67 1 H 1.0869518 24 6 C 68 1 H 1.0874191 25 6 C 69 1 H 1.0922473 25 6 C 70 1 H 1.0907160 26 6 C 71 1 H 1.0945091 26 6 C 72 1 H 1.0913861 30 7 N 73 1 H 1.0077187 (min) 31 6 C 74 1 H 1.0953323 31 6 C 75 1 H 1.1044654 33 6 C 76 1 H 1.0866675 33 6 C 77 1 H 1.0899903 34 6 C 78 1 H 1.0899485 34 6 C 79 1 H 1.0913090 35 6 C 80 1 H 1.0908735 35 6 C 81 1 H 1.0903627 36 6 C 82 1 H 1.0899395 36 6 C 83 1 H 1.0913210 37 6 C 84 1 H 1.0949686 37 6 C 85 1 H 1.0905663 38 6 C 86 1 H 1.0873711 38 6 C 87 1 H 1.0871309 38 6 C 88 1 H 1.0861415 39 6 C 89 1 H 1.0912651 39 6 C 90 1 H 1.0905914 40 6 C 91 1 H 1.0953875 40 6 C 92 1 H 1.0947773 44 7 N 93 1 H 1.0093908 45 6 C 94 1 H 1.0964084 45 6 C 95 1 H 1.0983886 47 6 C 96 1 H 1.0873891 47 6 C 97 1 H 1.0908671 48 6 C 98 1 H 1.0901430 48 6 C 99 1 H 1.0896921 49 6 C 100 1 H 1.0902316 49 6 C 101 1 H 1.0904130 50 6 C 102 1 H 1.0896544 50 6 C 103 1 H 1.0907663 51 6 C 104 1 H 1.0871011 51 6 C 105 1 H 1.0941250 52 6 C 106 1 H 1.0865237 52 6 C 107 1 H 1.0869470 52 6 C 108 1 H 1.0868699 53 6 C 109 1 H 1.0927029 53 6 C 110 1 H 1.0925056 54 6 C 111 1 H 1.0917030 54 6 C 112 1 H 1.0943333 58 7 N 113 1 H 1.0091327 59 6 C 114 1 H 1.0927840 59 6 C 115 1 H 1.1060785 61 6 C 116 1 H 1.0924141 61 6 C 117 1 H 1.0885374 62 6 C 118 1 H 1.0906840 62 6 C 119 1 H 1.0911270 63 6 C 120 1 H 1.0902172 63 6 C 121 1 H 1.0915238 64 6 C 122 1 H 1.0906871 64 6 C 123 1 H 1.0907738 65 6 C 124 1 H 1.0896751 65 6 C 125 1 H 1.0913424 8 42 Mo 126 7 N 1.7278079 126 7 N 127 7 N 1.3323968 127 7 N 128 1 H 1.0258734 127 7 N 129 1 H 1.0170287 * 7 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 69 1.0921866 1.1060785 1.0861415 6 C 6 C 22 1.5289333 1.5385713 1.5182038 1 H 7 N 5 1.0138289 1.0258734 1.0077187 6 C 7 N 15 1.4380717 1.4795100 1.3443322 7 N 7 N 1 1.3323968 1.3323968 1.3323968 6 C 8 O 9 1.3309403 1.4364505 1.2102139 7 N 42 Mo 4 1.9041122 1.9776140 1.7278079 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : -18.71 11.73 12.95 15.46 19.73 22.07 eigval : 24.18 28.82 29.95 33.04 39.01 40.94 eigval : 45.76 47.78 54.14 56.88 61.16 68.02 eigval : 68.47 72.33 78.11 80.75 86.02 88.53 eigval : 92.00 97.54 102.91 106.79 112.71 127.55 eigval : 137.02 145.02 147.00 153.15 161.01 167.65 eigval : 168.57 175.83 182.25 183.06 190.34 198.49 eigval : 205.76 210.87 213.74 227.34 228.24 231.51 eigval : 235.40 237.31 241.00 247.74 251.03 254.16 eigval : 261.83 263.41 271.87 283.91 286.95 291.81 eigval : 304.72 310.41 321.66 326.51 329.07 347.37 eigval : 350.46 357.11 364.38 369.98 379.90 385.87 eigval : 390.28 392.35 398.90 405.89 415.60 418.17 eigval : 431.50 437.50 445.61 450.19 456.93 461.12 eigval : 469.08 475.06 478.28 485.45 489.07 495.98 eigval : 522.64 547.45 549.48 554.72 559.07 567.29 eigval : 570.90 572.27 581.66 602.27 629.45 631.79 eigval : 638.97 646.78 655.78 671.45 681.71 682.10 eigval : 687.00 688.51 706.08 763.24 764.24 770.60 eigval : 785.59 793.54 794.88 800.43 804.79 807.32 eigval : 825.03 841.88 854.19 855.28 868.64 880.82 eigval : 888.01 891.61 893.84 894.82 901.86 904.33 eigval : 904.97 909.17 913.24 917.09 919.00 923.87 eigval : 938.12 941.29 949.51 960.00 963.97 965.60 eigval : 969.80 972.23 974.34 976.95 979.21 981.82 eigval : 985.70 986.53 999.34 1002.59 1009.67 1011.13 eigval : 1015.19 1026.35 1038.57 1041.55 1046.18 1049.97 eigval : 1058.46 1067.89 1069.50 1083.51 1084.90 1089.34 eigval : 1089.75 1091.06 1094.03 1098.28 1101.15 1103.15 eigval : 1108.24 1112.94 1115.86 1118.76 1119.36 1126.48 eigval : 1128.19 1128.57 1131.31 1139.10 1142.69 1145.84 eigval : 1147.06 1148.85 1149.86 1150.30 1151.12 1153.42 eigval : 1154.38 1155.57 1156.29 1159.46 1160.03 1161.59 eigval : 1164.65 1164.87 1165.28 1181.61 1183.69 1189.51 eigval : 1194.09 1197.75 1200.92 1213.29 1214.70 1220.71 eigval : 1222.47 1228.05 1228.64 1230.50 1235.19 1236.34 eigval : 1236.86 1240.72 1241.22 1243.11 1247.03 1255.02 eigval : 1255.92 1256.66 1259.30 1263.90 1264.69 1267.44 eigval : 1269.01 1270.53 1291.45 1293.09 1301.73 1308.70 eigval : 1313.62 1314.52 1314.88 1321.56 1322.62 1322.97 eigval : 1326.35 1328.39 1330.52 1332.91 1334.25 1338.51 eigval : 1338.94 1339.68 1342.88 1344.23 1345.71 1346.39 eigval : 1346.72 1347.53 1348.50 1349.11 1351.98 1354.69 eigval : 1356.52 1363.44 1396.93 1407.39 1408.83 1412.77 eigval : 1413.21 1422.90 1424.04 1428.19 1436.30 1438.68 eigval : 1444.93 1449.57 1453.50 1455.41 1459.68 1461.58 eigval : 1462.69 1468.49 1474.19 1474.39 1477.88 1481.67 eigval : 1483.38 1483.88 1485.06 1486.88 1487.72 1489.17 eigval : 1491.06 1492.23 1492.50 1493.03 1493.59 1494.30 eigval : 1497.62 1498.60 1501.33 1503.02 1504.04 1508.64 eigval : 1510.96 1512.97 1516.46 1537.55 1700.99 1745.51 eigval : 1746.80 2785.33 2808.28 2849.45 2856.84 2870.13 eigval : 2901.65 2903.91 2906.98 2913.44 2924.58 2926.82 eigval : 2933.05 2933.28 2934.77 2941.99 2944.72 2945.93 eigval : 2946.44 2946.74 2947.76 2957.89 2962.41 2965.51 eigval : 2967.78 2968.26 2968.97 2971.35 2973.88 2975.81 eigval : 2976.42 2977.71 2979.00 2981.43 2982.39 2982.76 eigval : 2983.30 2986.88 2988.06 2988.97 2989.04 2989.30 eigval : 2990.44 2994.88 2995.56 2996.65 2997.28 2997.79 eigval : 2998.45 3000.82 3001.84 3004.22 3005.34 3006.29 eigval : 3007.27 3008.75 3009.98 3017.32 3031.13 3037.21 eigval : 3038.52 3040.82 3043.35 3043.59 3043.95 3046.02 eigval : 3046.11 3047.67 3049.83 3055.34 3189.95 3308.13 eigval : 3432.72 3436.72 3460.99 reduced masses (amu) 1: 17.90 2: 17.21 3: 17.74 4: 14.21 5: 15.60 6: 17.10 7: 8.63 8: 12.41 9: 11.97 10: 11.88 11: 10.96 12: 10.58 13: 11.93 14: 11.50 15: 11.52 16: 11.71 17: 10.81 18: 10.52 19: 10.10 20: 11.02 21: 13.57 22: 12.44 23: 12.19 24: 9.97 25: 14.19 26: 13.01 27: 11.51 28: 9.16 29: 11.82 30: 12.32 31: 14.66 32: 11.50 33: 13.29 34: 14.74 35: 8.15 36: 11.08 37: 13.16 38: 9.60 39: 14.42 40: 14.25 41: 16.21 42: 10.63 43: 11.53 44: 15.52 45: 14.64 46: 19.42 47: 26.71 48: 23.55 49: 5.84 50: 13.91 51: 24.77 52: 9.78 53: 5.70 54: 9.81 55: 6.78 56: 7.48 57: 13.98 58: 11.15 59: 11.03 60: 12.35 61: 12.66 62: 11.19 63: 21.58 64: 10.27 65: 10.28 66: 9.40 67: 11.29 68: 13.64 69: 12.60 70: 11.53 71: 10.28 72: 8.97 73: 10.76 74: 12.96 75: 9.64 76: 9.44 77: 9.63 78: 9.11 79: 9.41 80: 8.82 81: 12.86 82: 8.42 83: 12.66 84: 10.29 85: 13.69 86: 9.65 87: 10.02 88: 11.75 89: 11.82 90: 14.68 91: 8.98 92: 9.72 93: 11.43 94: 10.42 95: 12.67 96: 4.02 97: 3.14 98: 9.49 99: 9.22 100: 10.06 101: 8.39 102: 10.52 103: 9.76 104: 9.78 105: 6.94 106: 11.54 107: 20.82 108: 9.64 109: 10.12 110: 10.68 111: 18.76 112: 12.03 113: 13.28 114: 12.55 115: 12.14 116: 12.28 117: 8.26 118: 9.68 119: 9.44 120: 8.16 121: 2.02 122: 2.77 123: 3.78 124: 4.06 125: 3.87 126: 4.19 127: 5.51 128: 5.41 129: 6.37 130: 5.10 131: 6.68 132: 6.06 133: 4.89 134: 4.59 135: 5.26 136: 6.14 137: 6.54 138: 6.76 139: 7.86 140: 7.02 141: 8.84 142: 6.45 143: 6.13 144: 6.84 145: 7.63 146: 6.65 147: 8.02 148: 7.98 149: 7.84 150: 7.62 151: 8.16 152: 8.72 153: 8.45 154: 5.92 155: 7.98 156: 6.87 157: 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257: 4.28 258: 4.19 259: 4.25 260: 4.21 261: 4.29 262: 3.88 263: 4.97 264: 4.26 265: 4.21 266: 3.79 267: 9.52 268: 6.30 269: 3.14 270: 5.16 271: 3.22 272: 2.94 273: 7.98 274: 2.23 275: 1.97 276: 2.63 277: 3.50 278: 7.47 279: 2.18 280: 5.50 281: 1.88 282: 2.24 283: 1.94 284: 2.92 285: 1.93 286: 1.86 287: 1.88 288: 1.90 289: 1.89 290: 1.94 291: 1.93 292: 1.90 293: 1.73 294: 1.58 295: 1.86 296: 1.56 297: 1.73 298: 1.61 299: 1.86 300: 1.87 301: 1.61 302: 1.60 303: 1.98 304: 1.96 305: 1.85 306: 2.01 307: 1.88 308: 1.85 309: 1.90 310: 1.78 311: 13.07 312: 13.20 313: 13.19 314: 1.73 315: 1.70 316: 1.80 317: 1.76 318: 1.80 319: 1.66 320: 1.77 321: 1.74 322: 1.79 323: 1.65 324: 1.92 325: 1.73 326: 1.70 327: 1.66 328: 1.69 329: 1.72 330: 1.68 331: 1.58 332: 1.71 333: 1.73 334: 1.81 335: 1.73 336: 1.87 337: 1.82 338: 1.75 339: 1.85 340: 1.89 341: 1.88 342: 1.78 343: 1.78 344: 1.89 345: 1.93 346: 1.63 347: 1.93 348: 1.71 349: 1.63 350: 1.88 351: 1.86 352: 1.92 353: 1.93 354: 1.98 355: 1.91 356: 1.54 357: 1.60 358: 1.58 359: 1.71 360: 1.53 361: 1.88 362: 1.58 363: 1.56 364: 1.56 365: 1.61 366: 1.58 367: 1.70 368: 1.61 369: 1.52 370: 1.66 371: 1.62 372: 1.95 373: 1.91 374: 1.87 375: 1.60 376: 1.68 377: 1.94 378: 1.87 379: 1.35 380: 1.71 381: 1.35 382: 1.60 383: 1.70 384: 1.84 385: 1.86 386: 1.84 387: 1.84 IR intensities (km·mol⁻¹) 1: 0.81 2: 1.65 3: 1.03 4: 0.35 5: 0.24 6: 0.44 7: 0.08 8: 0.46 9: 0.52 10: 0.12 11: 0.15 12: 0.48 13: 0.27 14: 0.13 15: 0.62 16: 0.56 17: 1.29 18: 1.01 19: 0.08 20: 1.07 21: 6.02 22: 0.52 23: 1.41 24: 0.69 25: 10.83 26: 0.87 27: 0.99 28: 2.35 29: 6.26 30: 3.33 31: 3.13 32: 1.78 33: 5.85 34: 4.49 35: 0.32 36: 2.89 37: 1.38 38: 1.50 39: 6.87 40: 0.15 41: 3.58 42: 1.88 43: 0.34 44: 4.74 45: 0.33 46: 3.43 47: 4.55 48: 4.17 49: 0.39 50: 0.61 51: 5.64 52: 2.82 53: 1.09 54: 6.80 55: 0.15 56: 0.16 57: 4.66 58: 3.72 59: 6.06 60: 5.79 61: 4.58 62: 3.83 63: 6.27 64: 2.87 65: 7.56 66: 7.48 67: 22.60 68: 11.98 69: 19.81 70: 13.27 71: 30.70 72: 1.61 73: 13.13 74: 36.33 75: 14.30 76: 11.93 77: 7.81 78: 9.17 79: 1.46 80: 5.69 81: 12.71 82: 29.36 83: 59.41 84: 11.96 85: 8.24 86: 7.51 87: 7.17 88: 3.35 89: 6.12 90: 13.92 91: 10.33 92: 18.31 93: 24.45 94: 17.45 95: 18.52 96:141.86 97:132.99 98: 3.58 99: 0.84 100: 2.57 101: 1.09 102: 17.58 103: 1.22 104: 5.01 105: 2.16 106: 24.34 107:243.80 108: 11.17 109: 9.60 110: 14.85 111:206.38 112: 2.40 113: 46.49 114: 8.83 115: 40.75 116: 48.23 117: 27.53 118: 12.85 119: 16.56 120: 11.67 121: 7.79 122: 11.15 123: 5.46 124: 18.56 125: 3.44 126: 8.24 127: 16.81 128: 17.90 129: 47.62 130: 20.28 131: 76.71 132: 48.73 133:100.23 134: 31.30 135: 47.50 136: 20.26 137: 4.65 138: 97.21 139: 4.72 140: 10.70 141: 4.54 142: 27.50 143: 0.49 144: 13.23 145: 22.28 146: 11.14 147: 3.11 148: 12.96 149: 27.44 150: 33.74 151: 24.18 152: 12.60 153: 33.79 154: 2.79 155: 9.69 156: 5.36 157: 0.09 158: 20.23 159: 8.30 160: 48.01 161: 10.54 162: 8.92 163: 5.59 164: 43.26 165: 93.30 166: 95.62 167: 54.83 168: 72.63 169: 8.72 170: 21.57 171: 18.42 172: 36.43 173: 17.07 174: 6.94 175: 1.91 176: 9.03 177: 11.03 178: 55.59 179: 13.79 180: 28.12 181: 19.28 182: 2.77 183: 40.77 184: 72.70 185: 47.55 186: 55.44 187: 6.73 188: 11.43 189: 57.04 190: 12.17 191: 32.07 192: 28.73 193: 90.79 194:107.03 195:217.52 196: 83.68 197:137.29 198: 26.83 199: 1.30 200: 6.66 201: 12.66 202: 65.99 203: 95.16 204: 47.60 205: 10.95 206: 2.45 207: 24.54 208:174.01 209:178.11 210: 67.91 211: 57.08 212: 8.52 213:141.14 214: 11.23 215: 7.54 216: 4.96 217: 17.08 218: 4.92 219: 9.63 220: 12.52 221: 23.64 222: 7.50 223: 1.59 224: 39.42 225: 24.03 226: 26.25 227: 5.74 228: 4.76 229: 1.25 230: 3.93 231: 3.37 232: 19.66 233: 43.75 234: 78.74 235: 3.67 236: 26.34 237: 7.63 238: 4.14 239: 49.94 240: 4.35 241: 10.45 242: 11.63 243: 13.60 244: 26.53 245: 5.69 246: 9.72 247: 15.45 248: 9.38 249: 10.73 250: 11.84 251: 10.46 252: 30.49 253: 2.00 254: 7.78 255: 3.74 256: 1.10 257: 5.58 258: 1.09 259: 1.03 260: 3.04 261: 5.98 262: 4.76 263: 2.77 264: 3.04 265: 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360: 61.76 361: 72.70 362: 22.15 363: 25.83 364: 84.77 365: 92.17 366: 91.95 367:138.15 368:144.09 369: 71.49 370: 61.57 371: 46.69 372: 50.68 373: 50.21 374: 47.67 375: 40.93 376: 39.39 377: 43.66 378: 41.60 379: 27.29 380: 19.09 381: 34.41 382: 26.52 383:400.48 384: 9.50 385:184.77 386: 30.16 387: 29.59 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: 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0.00 379: 0.00 380: 0.00 381: 0.00 382: 0.00 383: 0.00 384: 0.00 385: 0.00 386: 0.00 387: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo inverting freq 1 18.709969808061899 ................................................... : SETUP : :.................................................: : # frequencies 381 : : # 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 18.71 -2.01746 ( 1.92%) -1.34773 ( 98.08%) -1.36061 2 11.73 -2.29391 ( 0.30%) -1.48600 ( 99.70%) -1.48844 3 12.95 -2.23535 ( 0.45%) -1.45671 ( 99.55%) -1.46020 4 15.46 -2.13025 ( 0.91%) -1.40415 ( 99.09%) -1.41073 5 19.73 -1.98617 ( 2.37%) -1.33207 ( 97.63%) -1.34754 6 22.07 -1.91976 ( 3.66%) -1.29884 ( 96.34%) -1.32154 7 24.18 -1.86555 ( 5.19%) -1.27171 ( 94.81%) -1.30252 8 28.82 -1.76168 ( 9.95%) -1.21970 ( 90.05%) -1.27361 9 29.95 -1.73904 ( 11.40%) -1.20837 ( 88.60%) -1.26889 10 33.04 -1.68093 ( 16.02%) -1.17926 ( 83.98%) -1.25961 11 39.01 -1.58282 ( 27.03%) -1.13008 ( 72.97%) -1.25247 12 40.94 -1.55422 ( 31.02%) -1.11574 ( 68.98%) -1.25174 13 45.76 -1.48855 ( 41.23%) -1.08278 ( 58.77%) -1.25010 14 47.78 -1.46304 ( 45.48%) -1.06997 ( 54.52%) -1.24873 15 54.14 -1.38943 ( 57.89%) -1.03298 ( 42.11%) -1.23932 16 56.88 -1.36030 ( 62.62%) -1.01833 ( 37.38%) -1.23247 17 61.16 -1.31764 ( 69.12%) -0.99686 ( 30.88%) -1.21860 18 68.02 -1.25519 ( 77.40%) -0.96538 ( 22.60%) -1.18969 19 68.47 -1.25126 ( 77.86%) -0.96340 ( 22.14%) -1.18754 20 72.33 -1.21909 ( 81.41%) -0.94716 ( 18.59%) -1.16854 21 78.11 -1.17407 ( 85.62%) -0.92440 ( 14.38%) -1.13817 22 80.75 -1.15461 ( 87.18%) -0.91455 ( 12.82%) -1.12384 23 86.02 -1.11768 ( 89.75%) -0.89583 ( 10.25%) -1.09495 24 88.53 -1.10087 ( 90.76%) -0.88731 ( 9.24%) -1.08115 25 92.00 -1.07840 ( 91.98%) -0.87589 ( 8.02%) -1.06215 26 97.54 -1.04438 ( 93.54%) -0.85858 ( 6.46%) -1.03238 27 102.91 -1.01323 ( 94.72%) -0.84271 ( 5.28%) -1.00423 28 106.79 -0.99176 ( 95.42%) -0.83174 ( 4.58%) -0.98442 29 112.71 -0.96055 ( 96.27%) -0.81576 ( 3.73%) -0.95515 30 127.55 -0.88928 ( 97.69%) -0.77912 ( 2.31%) -0.88674 31 137.02 -0.84825 ( 98.26%) -0.75790 ( 1.74%) -0.84668 32 145.02 -0.81590 ( 98.61%) -0.74109 ( 1.39%) -0.81486 33 147.00 -0.80819 ( 98.68%) -0.73708 ( 1.32%) -0.80725 34 153.15 -0.78495 ( 98.88%) -0.72494 ( 1.12%) -0.78428 35 161.01 -0.75666 ( 99.08%) -0.71011 ( 0.92%) -0.75623 36 167.65 -0.73395 ( 99.22%) -0.69814 ( 0.78%) -0.73367 37 168.57 -0.73087 ( 99.23%) -0.69651 ( 0.77%) -0.73060 38 175.83 -0.70727 ( 99.35%) -0.68402 ( 0.65%) -0.70712 39 182.25 -0.68731 ( 99.44%) -0.67340 ( 0.56%) -0.68723 40 183.06 -0.68483 ( 99.45%) -0.67208 ( 0.55%) -0.68476 41 190.34 -0.66323 ( 99.53%) -0.66053 ( 0.47%) -0.66322 42 198.49 -0.64014 ( 99.60%) -0.64812 ( 0.40%) -0.64018 43 205.76 -0.62043 ( 99.65%) -0.63745 ( 0.35%) -0.62049 44 210.87 -0.60708 ( 99.68%) -0.63020 ( 0.32%) -0.60715 45 213.74 -0.59973 ( 99.70%) -0.62619 ( 0.30%) -0.59981 46 227.34 -0.56644 ( 99.77%) -0.60791 ( 0.23%) -0.56653 47 228.24 -0.56432 ( 99.77%) -0.60674 ( 0.23%) -0.56441 48 231.51 -0.55670 ( 99.78%) -0.60253 ( 0.22%) -0.55680 49 235.40 -0.54781 ( 99.80%) -0.59759 ( 0.20%) -0.54791 50 237.31 -0.54352 ( 99.80%) -0.59520 ( 0.20%) -0.54362 51 241.00 -0.53531 ( 99.82%) -0.59062 ( 0.18%) -0.53542 52 247.74 -0.52076 ( 99.83%) -0.58246 ( 0.17%) -0.52086 53 251.03 -0.51381 ( 99.84%) -0.57854 ( 0.16%) -0.51391 54 254.16 -0.50732 ( 99.85%) -0.57488 ( 0.15%) -0.50742 55 261.83 -0.49181 ( 99.87%) -0.56607 ( 0.13%) -0.49191 56 263.41 -0.48868 ( 99.87%) -0.56429 ( 0.13%) -0.48878 57 271.87 -0.47235 ( 99.89%) -0.55492 ( 0.11%) -0.47244 58 283.91 -0.45021 ( 99.90%) -0.54209 ( 0.10%) -0.45030 59 286.95 -0.44481 ( 99.91%) -0.53893 ( 0.09%) -0.44490 60 291.81 -0.43632 ( 99.91%) -0.53395 ( 0.09%) -0.43640 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.911E+30 36308.061 211.681 232.226 ROT 0.110E+09 888.752 2.981 39.774 INT 0.100E+39 37196.814 214.662 271.999 TR 0.244E+29 1481.254 4.968 46.115 TOT 38678.0677 219.6305 318.1140 1330.9889 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.616374E-01 0.118180E+01 0.151146E+00 0.103065E+01 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -173.064110256044 Eh :: ::.................................................:: :: total energy -174.094762778534 Eh :: :: zero point energy 1.120161317109 Eh :: :: G(RRHO) w/o ZPVE -0.089508794619 Eh :: :: G(RRHO) contrib. 1.030652522490 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: imag cut-off (cm-1) : 5.00 found 1 significant imaginary frequency writing imag mode distorted coords to xtbhess.xyz for further optimization. optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -174.094762778534 Eh | | TOTAL ENTHALPY -172.912964037127 Eh | | TOTAL FREE ENERGY -173.064110256044 Eh | | GRADIENT NORM 0.000311464705 Eh/α | | HOMO-LUMO GAP 2.203087132175 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:45:31.813 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 1 min, 18.724 sec * cpu-time: 0 d, 0 h, 10 min, 18.685 sec * ratio c/w: 7.859 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.136 sec * cpu-time: 0 d, 0 h, 0 min, 1.088 sec * ratio c/w: 7.988 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 23.706 sec * cpu-time: 0 d, 0 h, 3 min, 9.556 sec * ratio c/w: 7.996 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 54.654 sec * cpu-time: 0 d, 0 h, 7 min, 6.343 sec * ratio c/w: 7.801 speedup