----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 12:35:38.406 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node069 coordinate file : orca.xyz omp threads : 12 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 261 : : # atomic orbitals 260 : : # shells 152 : : # electrons 269 : : 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 -145.2889429 -0.145289E+03 0.556E+00 0.05 0.0 T 2 -144.4316628 0.857280E+00 0.545E+00 0.42 1.0 T 3 -146.6800777 -0.224841E+01 0.267E+00 0.32 1.0 T 4 -146.7180056 -0.379279E-01 0.187E+00 0.12 1.0 T 5 -146.7015628 0.164428E-01 0.839E-01 0.50 1.0 T 6 -146.7205554 -0.189927E-01 0.721E-01 0.23 1.0 T 7 -146.7191016 0.145388E-02 0.642E-01 0.20 1.0 T 8 -146.7576828 -0.385813E-01 0.414E-01 0.05 1.0 T 9 -146.7674721 -0.978924E-02 0.327E-01 0.09 1.0 T 10 -146.7752710 -0.779891E-02 0.196E-01 0.02 1.0 T 11 -146.7767194 -0.144840E-02 0.155E-01 0.03 1.0 T 12 -146.7794509 -0.273152E-02 0.844E-02 0.01 1.0 T 13 -146.7803095 -0.858601E-03 0.334E-02 0.02 1.0 T 14 -146.7802575 0.519764E-04 0.267E-02 0.02 1.0 T 15 -146.7803251 -0.675920E-04 0.182E-02 0.02 1.0 T 16 -146.7803712 -0.460402E-04 0.471E-03 0.02 2.1 T 17 -146.7803707 0.482223E-06 0.490E-03 0.02 2.1 T 18 -146.7803736 -0.295260E-05 0.202E-03 0.02 5.0 T 19 -146.7803736 0.299157E-07 0.176E-03 0.02 5.7 T 20 -146.7803741 -0.478203E-06 0.653E-04 0.02 15.4 T 21 -146.7803741 -0.286333E-07 0.389E-04 0.02 25.8 T *** convergence criteria satisfied after 21 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7090501 -19.2942 ... ... ... ... 129 2.0000 -0.3860846 -10.5059 130 2.0000 -0.3694715 -10.0538 131 2.0000 -0.3673096 -9.9950 132 2.0000 -0.3651994 -9.9376 133 2.0000 -0.3628676 -9.8741 134 2.0000 -0.3582442 -9.7483 135 0.4435 -0.2863260 -7.7913 (HOMO) 136 0.2893 -0.2856880 -7.7740 (LUMO) 137 0.2597 -0.2855466 -7.7701 138 0.0075 -0.2818943 -7.6707 139 -0.2615318 -7.1166 140 -0.2517851 -6.8514 ... ... ... 260 1.4474327 39.3866 ------------------------------------------------------------- HL-Gap 0.0006379 Eh 0.0174 eV Fermi-level -0.3044134 Eh -8.2835 eV SCC (total) 0 d, 0 h, 0 min, 0.216 sec SCC setup ... 0 min, 0.002 sec ( 0.965%) Dispersion ... 0 min, 0.002 sec ( 0.810%) classical contributions ... 0 min, 0.000 sec ( 0.089%) integral evaluation ... 0 min, 0.008 sec ( 3.666%) iterations ... 0 min, 0.171 sec ( 79.347%) molecular gradient ... 0 min, 0.032 sec ( 14.687%) printout ... 0 min, 0.001 sec ( 0.422%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -144.816304182398 Eh :: :: total w/o Gsasa/hb -144.768094277340 Eh :: :: gradient norm 0.088843383802 Eh/a0 :: :: HOMO-LUMO gap 0.017358576986 eV :: ::.................................................:: :: SCC energy -146.780374108862 Eh :: :: -> isotropic ES 0.158383068592 Eh :: :: -> anisotropic ES 0.025609845152 Eh :: :: -> anisotropic XC 0.111593206579 Eh :: :: -> dispersion -0.136965188512 Eh :: :: -> Gsolv -0.081274526220 Eh :: :: -> Gelec -0.033064621163 Eh :: :: -> Gsasa -0.052733784929 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.958823396547 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000011 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 297 : : ANC micro-cycles 20 : : degrees of freedom 291 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9913188081991577E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010083 0.010097 0.010155 0.010248 0.010317 0.010360 0.010480 0.010551 0.010589 0.010760 0.010806 Highest eigenvalues 2.042174 2.050663 2.056951 2.119584 2.121372 2.123675 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -146.7803741 -0.146780E+03 0.962E-05 0.02 0.0 T 2 -146.7803740 0.155419E-06 0.987E-04 0.02 10.2 T 3 -146.7803741 -0.155979E-06 0.948E-05 0.02 106.0 T SCC iter. ... 0 min, 0.026 sec gradient ... 0 min, 0.033 sec * total energy : -144.8163042 Eh change -0.2126490E-07 Eh gradient norm : 0.0888462 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3728078 α lambda -0.1993810E-01 maximum displ.: 0.1428635 α in ANC's #65, #166, #41, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -146.8870186 -0.146887E+03 0.218E-01 0.00 0.0 T 2 -146.8364331 0.505855E-01 0.626E-01 0.13 1.0 T 3 -146.8630116 -0.265785E-01 0.429E-01 0.12 1.0 T 4 -146.8691183 -0.610671E-02 0.338E-01 0.06 1.0 T 5 -146.8842684 -0.151501E-01 0.193E-01 0.03 1.0 T 6 -146.8883886 -0.412022E-02 0.921E-02 0.03 1.0 T 7 -146.8890849 -0.696316E-03 0.420E-02 0.02 1.0 T 8 -146.8893208 -0.235835E-03 0.118E-02 0.01 1.0 T 9 -146.8893356 -0.148993E-04 0.567E-03 0.01 1.8 T 10 -146.8893369 -0.126493E-05 0.233E-03 0.01 4.3 T 11 -146.8893364 0.484722E-06 0.213E-03 0.01 4.7 T 12 -146.8893371 -0.647451E-06 0.749E-04 0.01 13.4 T 13 -146.8893371 -0.711225E-09 0.414E-04 0.01 24.3 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.032 sec * total energy : -144.8297880 Eh change -0.1348381E-01 Eh gradient norm : 0.0320137 Eh/α predicted -0.1135687E-01 ( -15.77%) displ. norm : 0.4103475 α lambda -0.6690533E-02 maximum displ.: 0.1713289 α in ANC's #65, #20, #35, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -146.9502373 -0.146950E+03 0.161E-01 0.01 0.0 T 2 -146.9259608 0.242765E-01 0.405E-01 0.07 1.0 T 3 -146.9414332 -0.154724E-01 0.255E-01 0.03 1.0 T 4 -146.9348176 0.661567E-02 0.304E-01 0.06 1.0 T 5 -146.9449250 -0.101074E-01 0.200E-01 0.05 1.0 T 6 -146.9505014 -0.557639E-02 0.540E-02 0.02 1.0 T 7 -146.9505305 -0.291212E-04 0.434E-02 0.01 1.0 T 8 -146.9507760 -0.245476E-03 0.115E-02 0.01 1.0 T 9 -146.9507937 -0.177674E-04 0.565E-03 0.01 1.8 T 10 -146.9507978 -0.403757E-05 0.201E-03 0.01 5.0 T 11 -146.9507978 0.610072E-09 0.177E-03 0.01 5.7 T 12 -146.9507981 -0.360078E-06 0.295E-04 0.01 34.1 T 13 -146.9507981 -0.393305E-08 0.166E-04 0.01 60.4 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.032 sec * total energy : -144.8328410 Eh change -0.3052989E-02 Eh gradient norm : 0.0199458 Eh/α predicted -0.3908560E-02 ( 28.02%) displ. norm : 0.4078410 α lambda -0.3899107E-02 maximum displ.: 0.1516909 α in ANC's #41, #20, #11, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -146.9638638 -0.146964E+03 0.239E-01 0.02 0.0 T 2 -146.9489445 0.149193E-01 0.438E-01 0.02 1.0 T 3 -146.9615946 -0.126501E-01 0.197E-01 0.00 1.0 T 4 -146.9614678 0.126723E-03 0.198E-01 0.01 1.0 T 5 -146.9636274 -0.215954E-02 0.179E-01 0.02 1.0 T 6 -146.9602215 0.340591E-02 0.227E-01 0.05 1.0 T 7 -146.9635199 -0.329843E-02 0.155E-01 0.02 1.0 T 8 -146.9677653 -0.424536E-02 0.224E-02 0.01 1.0 T 9 -146.9678251 -0.598193E-04 0.142E-02 0.01 1.0 T 10 -146.9678533 -0.282133E-04 0.551E-03 0.01 1.8 T 11 -146.9678576 -0.430473E-05 0.124E-03 0.01 8.1 T 12 -146.9678577 -0.112575E-06 0.746E-04 0.01 13.5 T 13 -146.9678577 0.148776E-07 0.592E-04 0.01 17.0 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.032 sec * total energy : -144.8335193 Eh change -0.6783058E-03 Eh gradient norm : 0.0237614 Eh/α predicted -0.2273841E-02 ( 235.22%) displ. norm : 0.1892888 α lambda -0.2242776E-02 maximum displ.: 0.0546241 α in ANC's #12, #11, #42, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -146.9523417 -0.146952E+03 0.103E-01 0.01 0.0 T 2 -146.9513465 0.995198E-03 0.161E-01 0.01 1.0 T 3 -146.9442682 0.707824E-02 0.225E-01 0.05 1.0 T 4 -146.9503249 -0.605666E-02 0.121E-01 0.01 1.0 T 5 -146.9481703 0.215458E-02 0.154E-01 0.00 1.0 T 6 -146.9521939 -0.402356E-02 0.432E-02 0.02 1.0 T 7 -146.9524076 -0.213666E-03 0.179E-02 0.01 1.0 T 8 -146.9524420 -0.344577E-04 0.405E-03 0.01 2.5 T 9 -146.9524437 -0.163892E-05 0.227E-03 0.01 4.4 T 10 -146.9524436 0.677462E-07 0.109E-03 0.01 9.2 T 11 -146.9524437 -0.134856E-06 0.414E-04 0.01 24.3 T 12 -146.9524437 -0.810110E-08 0.217E-04 0.01 46.3 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.032 sec * total energy : -144.8349786 Eh change -0.1459295E-02 Eh gradient norm : 0.0070733 Eh/α predicted -0.1161569E-02 ( -20.40%) displ. norm : 0.3402103 α lambda -0.1000079E-02 maximum displ.: 0.1480359 α in ANC's #11, #12, #13, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -146.9461083 -0.146946E+03 0.945E-02 0.00 0.0 T 2 -146.9292110 0.168974E-01 0.322E-01 0.02 1.0 T 3 -146.9414867 -0.122758E-01 0.189E-01 0.03 1.0 T 4 -146.9436416 -0.215482E-02 0.140E-01 0.02 1.0 T 5 -146.9459501 -0.230849E-02 0.754E-02 0.03 1.0 T 6 -146.9467545 -0.804485E-03 0.197E-02 0.01 1.0 T 7 -146.9467420 0.125875E-04 0.177E-02 0.01 1.0 T 8 -146.9467830 -0.410642E-04 0.445E-03 0.01 2.3 T 9 -146.9467847 -0.170444E-05 0.318E-03 0.01 3.2 T 10 -146.9467847 0.195846E-07 0.283E-03 0.01 3.6 T 11 -146.9467860 -0.128433E-05 0.343E-04 0.01 29.3 T 12 -146.9467860 0.206518E-08 0.276E-04 0.01 36.4 T 13 -146.9467860 -0.174452E-09 0.205E-04 0.01 49.0 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.032 sec * total energy : -144.8357566 Eh change -0.7780051E-03 Eh gradient norm : 0.0059710 Eh/α predicted -0.5579175E-03 ( -28.29%) displ. norm : 0.5402964 α lambda -0.1060976E-02 maximum displ.: 0.2497641 α in ANC's #11, #12, #13, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -146.9427807 -0.146943E+03 0.150E-01 0.02 0.0 T 2 -146.9198847 0.228960E-01 0.399E-01 0.03 1.0 T 3 -146.9196730 0.211688E-03 0.408E-01 0.12 1.0 T 4 -146.9448399 -0.251669E-01 0.704E-02 0.02 1.0 T 5 -146.9451883 -0.348388E-03 0.504E-02 0.01 1.0 T 6 -146.9441117 0.107663E-02 0.851E-02 0.01 1.0 T 7 -146.9450626 -0.950949E-03 0.402E-02 0.01 1.0 T 8 -146.9452467 -0.184108E-03 0.206E-02 0.00 1.0 T 9 -146.9453134 -0.667044E-04 0.787E-03 0.01 1.3 T 10 -146.9453204 -0.699283E-05 0.392E-03 0.01 2.6 T 11 -146.9453226 -0.216782E-05 0.865E-04 0.01 11.6 T 12 -146.9453226 0.229514E-07 0.864E-04 0.01 11.6 T 13 -146.9453227 -0.898666E-07 0.431E-04 0.01 23.3 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.032 sec * total energy : -144.8365975 Eh change -0.8409152E-03 Eh gradient norm : 0.0085116 Eh/α predicted -0.6853577E-03 ( -18.50%) displ. norm : 0.5441381 α lambda -0.8887720E-03 maximum displ.: 0.2550498 α in ANC's #11, #13, #12, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -146.9458235 -0.146946E+03 0.146E-01 0.02 0.0 T 2 -146.9247098 0.211138E-01 0.382E-01 0.01 1.0 T 3 -146.9302551 -0.554536E-02 0.343E-01 0.09 1.0 T 4 -146.9477429 -0.174878E-01 0.751E-02 0.02 1.0 T 5 -146.9479310 -0.188098E-03 0.679E-02 0.00 1.0 T 6 -146.9483851 -0.454081E-03 0.324E-02 0.00 1.0 T 7 -146.9478893 0.495838E-03 0.555E-02 0.01 1.0 T 8 -146.9484234 -0.534096E-03 0.104E-02 0.01 1.0 T 9 -146.9484385 -0.151492E-04 0.247E-03 0.00 4.1 T 10 -146.9484390 -0.449899E-06 0.196E-03 0.00 5.1 T 11 -146.9484389 0.132514E-07 0.737E-04 0.00 13.6 T 12 -146.9484389 0.299844E-07 0.733E-04 0.00 13.7 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.032 sec * total energy : -144.8373126 Eh change -0.7150431E-03 Eh gradient norm : 0.0070540 Eh/α predicted -0.5759636E-03 ( -19.45%) displ. norm : 0.5169764 α lambda -0.7611985E-03 maximum displ.: 0.2411439 α in ANC's #11, #13, #12, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -146.9517217 -0.146952E+03 0.133E-01 0.02 0.0 T 2 -146.9322695 0.194522E-01 0.364E-01 0.01 1.0 T 3 -146.9514065 -0.191370E-01 0.131E-01 0.03 1.0 T 4 -146.9496519 0.175454E-02 0.160E-01 0.00 1.0 T 5 -146.9533485 -0.369658E-02 0.656E-02 0.00 1.0 T 6 -146.9534621 -0.113525E-03 0.463E-02 0.01 1.0 T 7 -146.9537095 -0.247417E-03 0.146E-02 0.01 1.0 T 8 -146.9536740 0.355201E-04 0.195E-02 0.00 1.0 T 9 -146.9537402 -0.662113E-04 0.252E-03 0.00 4.0 T 10 -146.9537406 -0.418101E-06 0.218E-03 0.00 4.6 T 11 -146.9537408 -0.177569E-06 0.558E-04 0.00 18.0 T 12 -146.9537408 0.253021E-08 0.406E-04 0.00 24.7 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.032 sec * total energy : -144.8378635 Eh change -0.5508830E-03 Eh gradient norm : 0.0051488 Eh/α predicted -0.4823217E-03 ( -12.45%) displ. norm : 0.3935714 α lambda -0.5358959E-03 maximum displ.: 0.1622226 α in ANC's #13, #12, #11, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -146.9588198 -0.146959E+03 0.715E-02 0.00 0.0 T 2 -146.9462706 0.125492E-01 0.270E-01 0.01 1.0 T 3 -146.9552500 -0.897940E-02 0.152E-01 0.03 1.0 T 4 -146.9575185 -0.226847E-02 0.105E-01 0.02 1.0 T 5 -146.9571842 0.334342E-03 0.112E-01 0.01 1.0 T 6 -146.9590039 -0.181976E-02 0.275E-02 0.01 1.0 T 7 -146.9590691 -0.651713E-04 0.989E-03 0.00 1.0 T 8 -146.9590706 -0.152710E-05 0.199E-03 0.00 5.1 T 9 -146.9590709 -0.284839E-06 0.159E-03 0.00 6.3 T 10 -146.9590709 -0.300544E-07 0.606E-04 0.00 16.6 T 11 -146.9590709 0.339110E-07 0.625E-04 0.00 16.1 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.032 sec * total energy : -144.8382394 Eh change -0.3759063E-03 Eh gradient norm : 0.0068895 Eh/α predicted -0.3094537E-03 ( -17.68%) displ. norm : 0.4815942 α lambda -0.5971025E-03 maximum displ.: 0.1821637 α in ANC's #13, #12, #11, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -146.9580395 -0.146958E+03 0.113E-01 0.01 0.0 T 2 -146.9387242 0.193152E-01 0.362E-01 0.04 1.0 T 3 -146.9518669 -0.131427E-01 0.214E-01 0.05 1.0 T 4 -146.9555034 -0.363649E-02 0.150E-01 0.03 1.0 T 5 -146.9539367 0.156673E-02 0.165E-01 0.00 1.0 T 6 -146.9585396 -0.460296E-02 0.442E-02 0.00 1.0 T 7 -146.9587453 -0.205642E-03 0.204E-02 0.00 1.0 T 8 -146.9587985 -0.532180E-04 0.461E-03 0.00 2.2 T 9 -146.9588002 -0.169480E-05 0.262E-03 0.00 3.8 T 10 -146.9588008 -0.616267E-06 0.161E-03 0.00 6.2 T 11 -146.9588009 -0.532162E-07 0.111E-03 0.00 9.0 T 12 -146.9588010 -0.132936E-06 0.535E-04 0.00 18.8 T 13 -146.9588010 -0.405415E-07 0.192E-04 0.00 52.3 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.032 sec * total energy : -144.8385613 Eh change -0.3219283E-03 Eh gradient norm : 0.0125932 Eh/α predicted -0.3677951E-03 ( 14.25%) displ. norm : 0.3245206 α lambda -0.4516613E-03 maximum displ.: 0.1233917 α in ANC's #9, #12, #20, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -146.9576642 -0.146958E+03 0.645E-02 0.01 0.0 T 2 -146.9334771 0.241871E-01 0.379E-01 0.11 1.0 T 3 -146.9561366 -0.226595E-01 0.114E-01 0.03 1.0 T 4 -146.9559920 0.144606E-03 0.106E-01 0.00 1.0 T 5 -146.9575390 -0.154707E-02 0.522E-02 0.00 1.0 T 6 -146.9579181 -0.379086E-03 0.213E-02 0.00 1.0 T 7 -146.9579243 -0.621293E-05 0.631E-03 0.00 1.6 T 8 -146.9579288 -0.443032E-05 0.177E-03 0.00 5.7 T 9 -146.9579290 -0.266944E-06 0.109E-03 0.00 9.2 T 10 -146.9579291 -0.377509E-07 0.417E-04 0.00 24.1 T 11 -146.9579291 -0.909782E-08 0.207E-04 0.00 48.6 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.032 sec * total energy : -144.8388872 Eh change -0.3259059E-03 Eh gradient norm : 0.0061559 Eh/α predicted -0.2496142E-03 ( -23.41%) displ. norm : 0.3938544 α lambda -0.3689019E-03 maximum displ.: 0.1659661 α in ANC's #9, #12, #13, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -146.9545311 -0.146955E+03 0.629E-02 0.01 0.0 T 2 -146.9396541 0.148770E-01 0.297E-01 0.07 1.0 T 3 -146.9530938 -0.134397E-01 0.105E-01 0.02 1.0 T 4 -146.9522340 0.859820E-03 0.122E-01 0.00 1.0 T 5 -146.9536931 -0.145909E-02 0.811E-02 0.00 1.0 T 6 -146.9546493 -0.956238E-03 0.173E-02 0.00 1.0 T 7 -146.9546472 0.209114E-05 0.877E-03 0.00 1.1 T 8 -146.9546588 -0.115810E-04 0.224E-03 0.00 4.5 T 9 -146.9546594 -0.637993E-06 0.945E-04 0.00 10.6 T 10 -146.9546595 -0.262875E-07 0.695E-04 0.00 14.5 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.032 sec * total energy : -144.8391686 Eh change -0.2814499E-03 Eh gradient norm : 0.0045367 Eh/α predicted -0.2130703E-03 ( -24.30%) displ. norm : 0.4153370 α lambda -0.3347869E-03 maximum displ.: 0.1993698 α in ANC's #9, #12, #13, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -146.9523110 -0.146952E+03 0.631E-02 0.00 0.0 T 2 -146.9480630 0.424798E-02 0.165E-01 0.03 1.0 T 3 -146.9480280 0.349874E-04 0.165E-01 0.04 1.0 T 4 -146.9510783 -0.305029E-02 0.920E-02 0.00 1.0 T 5 -146.9505297 0.548612E-03 0.106E-01 0.00 1.0 T 6 -146.9523028 -0.177311E-02 0.224E-02 0.00 1.0 T 7 -146.9523329 -0.300861E-04 0.116E-02 0.00 1.0 T 8 -146.9523517 -0.188005E-04 0.253E-03 0.00 4.0 T 9 -146.9523521 -0.376057E-06 0.153E-03 0.00 6.6 T 10 -146.9523522 -0.944016E-07 0.494E-04 0.00 20.3 T 11 -146.9523522 -0.744654E-08 0.301E-04 0.00 33.3 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.032 sec * total energy : -144.8394289 Eh change -0.2602623E-03 Eh gradient norm : 0.0060376 Eh/α predicted -0.1962712E-03 ( -24.59%) displ. norm : 0.4440489 α lambda -0.3618744E-03 maximum displ.: 0.2373452 α in ANC's #9, #12, #3, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -146.9513294 -0.146951E+03 0.808E-02 0.00 0.0 T 2 -146.9471592 0.417018E-02 0.192E-01 0.04 1.0 T 3 -146.9385136 0.864565E-02 0.278E-01 0.07 1.0 T 4 -146.9512380 -0.127244E-01 0.492E-02 0.01 1.0 T 5 -146.9490747 0.216329E-02 0.119E-01 0.00 1.0 T 6 -146.9507117 -0.163697E-02 0.661E-02 0.00 1.0 T 7 -146.9514134 -0.701789E-03 0.109E-02 0.00 1.0 T 8 -146.9514236 -0.101252E-04 0.485E-03 0.00 2.1 T 9 -146.9514259 -0.238152E-05 0.214E-03 0.00 4.7 T 10 -146.9514263 -0.339646E-06 0.582E-04 0.00 17.3 T 11 -146.9514263 -0.298959E-08 0.324E-04 0.00 31.1 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.032 sec * total energy : -144.8397129 Eh change -0.2839824E-03 Eh gradient norm : 0.0090307 Eh/α predicted -0.2166202E-03 ( -23.72%) displ. norm : 0.4204322 α lambda -0.4437052E-03 maximum displ.: 0.2467910 α in ANC's #9, #12, #3, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -146.9536023 -0.146954E+03 0.103E-01 0.01 0.0 T 2 -146.9325290 0.210733E-01 0.397E-01 0.08 1.0 T 3 -146.9412776 -0.874863E-02 0.289E-01 0.05 1.0 T 4 -146.9539011 -0.126235E-01 0.418E-02 0.00 1.0 T 5 -146.9520964 0.180473E-02 0.105E-01 0.00 1.0 T 6 -146.9530067 -0.910309E-03 0.757E-02 0.01 1.0 T 7 -146.9539494 -0.942742E-03 0.186E-02 0.00 1.0 T 8 -146.9539920 -0.426146E-04 0.709E-03 0.00 1.4 T 9 -146.9539989 -0.685939E-05 0.271E-03 0.00 3.7 T 10 -146.9539995 -0.562757E-06 0.804E-04 0.00 12.5 T 11 -146.9539995 -0.255179E-08 0.504E-04 0.00 20.0 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.032 sec * total energy : -144.8400478 Eh change -0.3349204E-03 Eh gradient norm : 0.0101781 Eh/α predicted -0.2610681E-03 ( -22.05%) displ. norm : 0.3438176 α lambda -0.4535599E-03 maximum displ.: 0.2030992 α in ANC's #9, #3, #12, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -146.9564065 -0.146956E+03 0.108E-01 0.02 0.0 T 2 -146.9242343 0.321722E-01 0.478E-01 0.11 1.0 T 3 -146.9469030 -0.226687E-01 0.255E-01 0.02 1.0 T 4 -146.9553885 -0.848555E-02 0.109E-01 0.02 1.0 T 5 -146.9564756 -0.108707E-02 0.754E-02 0.02 1.0 T 6 -146.9570229 -0.547301E-03 0.516E-02 0.01 1.0 T 7 -146.9571309 -0.107987E-03 0.391E-02 0.01 1.0 T 8 -146.9573912 -0.260277E-03 0.683E-03 0.00 1.5 T 9 -146.9573946 -0.343417E-05 0.548E-03 0.00 1.8 T 10 -146.9573982 -0.363113E-05 0.257E-03 0.00 3.9 T 11 -146.9573990 -0.721400E-06 0.121E-03 0.00 8.3 T 12 -146.9573991 -0.177667E-06 0.685E-04 0.00 14.7 T 13 -146.9573992 -0.664881E-07 0.246E-04 0.00 40.8 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.032 sec * total energy : -144.8403829 Eh change -0.3351273E-03 Eh gradient norm : 0.0088083 Eh/α predicted -0.2535898E-03 ( -24.33%) displ. norm : 0.3318749 α lambda -0.3551950E-03 maximum displ.: 0.2002325 α in ANC's #9, #3, #12, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -146.9564284 -0.146956E+03 0.125E-01 0.02 0.0 T 2 -146.9234110 0.330173E-01 0.502E-01 0.10 1.0 T 3 -146.9422105 -0.187995E-01 0.307E-01 0.03 1.0 T 4 -146.9563050 -0.140944E-01 0.992E-02 0.02 1.0 T 5 -146.9558446 0.460355E-03 0.109E-01 0.02 1.0 T 6 -146.9575148 -0.167018E-02 0.499E-02 0.01 1.0 T 7 -146.9574111 0.103701E-03 0.498E-02 0.01 1.0 T 8 -146.9578363 -0.425193E-03 0.636E-03 0.00 1.6 T 9 -146.9578340 0.228691E-05 0.721E-03 0.00 1.4 T 10 -146.9578411 -0.706476E-05 0.283E-03 0.00 3.5 T 11 -146.9578418 -0.715743E-06 0.167E-03 0.00 6.0 T 12 -146.9578421 -0.351577E-06 0.900E-04 0.00 11.2 T 13 -146.9578422 -0.114042E-06 0.362E-04 0.00 27.8 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.032 sec * total energy : -144.8406222 Eh change -0.2392377E-03 Eh gradient norm : 0.0061563 Eh/α predicted -0.1971623E-03 ( -17.59%) displ. norm : 0.2509349 α lambda -0.2771321E-03 maximum displ.: 0.0835273 α in ANC's #3, #20, #10, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -146.9624953 -0.146962E+03 0.765E-02 0.02 0.0 T 2 -146.9312018 0.312935E-01 0.447E-01 0.10 1.0 T 3 -146.9596682 -0.284664E-01 0.141E-01 0.00 1.0 T 4 -146.9624840 -0.281582E-02 0.616E-02 0.01 1.0 T 5 -146.9629863 -0.502349E-03 0.400E-02 0.00 1.0 T 6 -146.9630367 -0.503713E-04 0.221E-02 0.01 1.0 T 7 -146.9630962 -0.594585E-04 0.802E-03 0.00 1.3 T 8 -146.9631039 -0.770311E-05 0.294E-03 0.00 3.4 T 9 -146.9631047 -0.869461E-06 0.146E-03 0.00 6.9 T 10 -146.9631049 -0.197805E-06 0.632E-04 0.00 15.9 T 11 -146.9631050 -0.176669E-07 0.247E-04 0.00 40.7 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.032 sec * total energy : -144.8407009 Eh change -0.7877854E-04 Eh gradient norm : 0.0086651 Eh/α predicted -0.1472930E-03 ( 86.97%) displ. norm : 0.2099209 α lambda -0.2398081E-03 maximum displ.: 0.1059660 α in ANC's #9, #3, #12, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -146.9569042 -0.146957E+03 0.698E-02 0.01 0.0 T 2 -146.9387070 0.181972E-01 0.338E-01 0.02 1.0 T 3 -146.9545982 -0.158912E-01 0.135E-01 0.03 1.0 T 4 -146.9561395 -0.154138E-02 0.883E-02 0.01 1.0 T 5 -146.9564673 -0.327803E-03 0.692E-02 0.00 1.0 T 6 -146.9572389 -0.771569E-03 0.248E-02 0.01 1.0 T 7 -146.9572628 -0.238714E-04 0.172E-02 0.01 1.0 T 8 -146.9573038 -0.409835E-04 0.368E-03 0.00 2.7 T 9 -146.9573041 -0.279392E-06 0.280E-03 0.00 3.6 T 10 -146.9573051 -0.103157E-05 0.683E-04 0.00 14.7 T 11 -146.9573051 -0.143264E-07 0.532E-04 0.00 18.9 T 12 -146.9573051 -0.169787E-07 0.321E-04 0.00 31.3 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.032 sec * total energy : -144.8408242 Eh change -0.1232591E-03 Eh gradient norm : 0.0077712 Eh/α predicted -0.1251891E-03 ( 1.57%) displ. norm : 0.1167276 α lambda -0.1534158E-03 maximum displ.: 0.0447034 α in ANC's #10, #12, #11, ... * RMSD in coord.: 0.5198144 α energy gain -0.2452003E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9859246478102379E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010049 0.010105 0.010137 0.010256 0.010311 0.010360 0.010429 0.010540 0.010720 0.010843 0.010978 Highest eigenvalues 2.128160 2.128852 2.148832 2.226589 2.233521 2.239243 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -146.9561887 -0.146956E+03 0.439E-02 0.01 0.0 T 2 -146.9355919 0.205968E-01 0.349E-01 0.10 1.0 T 3 -146.9562610 -0.206690E-01 0.421E-02 0.00 1.0 T 4 -146.9563505 -0.895668E-04 0.215E-02 0.00 1.0 T 5 -146.9559500 0.400541E-03 0.521E-02 0.01 1.0 T 6 -146.9563985 -0.448507E-03 0.118E-02 0.00 1.0 T 7 -146.9564100 -0.114863E-04 0.656E-03 0.00 1.5 T 8 -146.9564136 -0.362319E-05 0.131E-03 0.00 7.7 T 9 -146.9564137 -0.788368E-07 0.864E-04 0.00 11.6 T 10 -146.9564137 -0.337440E-07 0.388E-04 0.00 25.9 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.032 sec * total energy : -144.8408963 Eh change -0.7214062E-04 Eh gradient norm : 0.0039939 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0866109 α lambda -0.1222131E-03 maximum displ.: 0.0475122 α in ANC's #14, #16, #27, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -146.9569493 -0.146957E+03 0.416E-02 0.00 0.0 T 2 -146.9487102 0.823911E-02 0.234E-01 0.04 1.0 T 3 -146.9550729 -0.636263E-02 0.116E-01 0.02 1.0 T 4 -146.9567338 -0.166094E-02 0.396E-02 0.01 1.0 T 5 -146.9569875 -0.253657E-03 0.158E-02 0.00 1.0 T 6 -146.9570202 -0.327268E-04 0.883E-03 0.00 1.1 T 7 -146.9570246 -0.436926E-05 0.435E-03 0.00 2.3 T 8 -146.9570267 -0.217627E-05 0.871E-04 0.00 11.5 T 9 -146.9570268 -0.614993E-07 0.591E-04 0.00 17.0 T 10 -146.9570268 0.925837E-09 0.288E-04 0.00 34.9 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.032 sec * total energy : -144.8409856 Eh change -0.8921719E-04 Eh gradient norm : 0.0019049 Eh/α predicted -0.6164986E-04 ( -30.90%) displ. norm : 0.2727079 α lambda -0.1694574E-03 maximum displ.: 0.1438606 α in ANC's #14, #16, #3, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -146.9570794 -0.146957E+03 0.104E-01 0.01 0.0 T 2 -146.9373231 0.197564E-01 0.378E-01 0.06 1.0 T 3 -146.9476611 -0.103380E-01 0.251E-01 0.05 1.0 T 4 -146.9560636 -0.840251E-02 0.904E-02 0.02 1.0 T 5 -146.9549596 0.110399E-02 0.122E-01 0.00 1.0 T 6 -146.9570027 -0.204304E-02 0.611E-02 0.01 1.0 T 7 -146.9573376 -0.334926E-03 0.352E-02 0.00 1.0 T 8 -146.9575112 -0.173575E-03 0.101E-02 0.00 1.0 T 9 -146.9575265 -0.153534E-04 0.299E-03 0.00 3.4 T 10 -146.9575277 -0.114246E-05 0.147E-03 0.00 6.8 T 11 -146.9575278 -0.138011E-06 0.524E-04 0.00 19.2 T 12 -146.9575278 -0.349194E-07 0.220E-04 0.00 45.6 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.032 sec * total energy : -144.8409948 Eh change -0.9272882E-05 Eh gradient norm : 0.0081268 Eh/α predicted -0.8752951E-04 ( 843.93%) displ. norm : 0.0490166 α lambda -0.1535757E-03 maximum displ.: 0.0191947 α in ANC's #3, #56, #6, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -146.9576757 -0.146958E+03 0.226E-02 0.00 0.0 T 2 -146.9568172 0.858508E-03 0.686E-02 0.01 1.0 T 3 -146.9573153 -0.498123E-03 0.457E-02 0.01 1.0 T 4 -146.9566929 0.622399E-03 0.798E-02 0.01 1.0 T 5 -146.9576476 -0.954747E-03 0.208E-02 0.00 1.0 T 6 -146.9576807 -0.330488E-04 0.728E-03 0.00 1.4 T 7 -146.9576856 -0.494313E-05 0.259E-03 0.00 3.9 T 8 -146.9576860 -0.360517E-06 0.842E-04 0.00 11.9 T 9 -146.9576861 -0.839490E-07 0.348E-04 0.00 28.9 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.033 sec * total energy : -144.8410971 Eh change -0.1022665E-03 Eh gradient norm : 0.0042789 Eh/α predicted -0.7697328E-04 ( -24.73%) displ. norm : 0.0663517 α lambda -0.7167974E-04 maximum displ.: 0.0309192 α in ANC's #3, #6, #27, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -146.9577149 -0.146958E+03 0.215E-02 0.00 0.0 T 2 -146.9548469 0.286801E-02 0.132E-01 0.03 1.0 T 3 -146.9574078 -0.256093E-02 0.487E-02 0.01 1.0 T 4 -146.9576487 -0.240897E-03 0.233E-02 0.00 1.0 T 5 -146.9576504 -0.172431E-05 0.225E-02 0.00 1.0 T 6 -146.9577276 -0.772327E-04 0.898E-03 0.00 1.1 T 7 -146.9577352 -0.760708E-05 0.256E-03 0.00 3.9 T 8 -146.9577360 -0.731834E-06 0.737E-04 0.00 13.6 T 9 -146.9577360 -0.379358E-07 0.385E-04 0.00 26.1 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.032 sec * total energy : -144.8411429 Eh change -0.4581933E-04 Eh gradient norm : 0.0016787 Eh/α predicted -0.3600139E-04 ( -21.43%) displ. norm : 0.1461522 α lambda -0.3644277E-04 maximum displ.: 0.0766887 α in ANC's #3, #14, #6, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -146.9570597 -0.146957E+03 0.247E-02 0.00 0.0 T 2 -146.9554056 0.165417E-02 0.960E-02 0.01 1.0 T 3 -146.9568996 -0.149407E-02 0.343E-02 0.01 1.0 T 4 -146.9566384 0.261180E-03 0.536E-02 0.01 1.0 T 5 -146.9567660 -0.127592E-03 0.470E-02 0.01 1.0 T 6 -146.9570682 -0.302182E-03 0.981E-03 0.00 1.0 T 7 -146.9570770 -0.881428E-05 0.354E-03 0.00 2.8 T 8 -146.9570785 -0.147266E-05 0.113E-03 0.00 8.9 T 9 -146.9570786 -0.133120E-06 0.575E-04 0.00 17.5 T 10 -146.9570787 -0.198474E-07 0.260E-04 0.00 38.6 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.032 sec * total energy : -144.8411830 Eh change -0.4007714E-04 Eh gradient norm : 0.0024593 Eh/α predicted -0.1839533E-04 ( -54.10%) displ. norm : 0.1461118 α lambda -0.4513106E-04 maximum displ.: 0.0755835 α in ANC's #3, #14, #6, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -146.9566994 -0.146957E+03 0.232E-02 0.00 0.0 T 2 -146.9557894 0.910043E-03 0.758E-02 0.01 1.0 T 3 -146.9565030 -0.713598E-03 0.385E-02 0.00 1.0 T 4 -146.9562019 0.301045E-03 0.555E-02 0.01 1.0 T 5 -146.9564699 -0.267946E-03 0.387E-02 0.01 1.0 T 6 -146.9566982 -0.228329E-03 0.946E-03 0.00 1.1 T 7 -146.9567086 -0.103896E-04 0.309E-03 0.00 3.3 T 8 -146.9567099 -0.129858E-05 0.863E-04 0.00 11.6 T 9 -146.9567100 -0.741483E-07 0.416E-04 0.00 24.1 T 10 -146.9567100 -0.513691E-08 0.174E-04 0.00 57.7 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.033 sec * total energy : -144.8412208 Eh change -0.3779292E-04 Eh gradient norm : 0.0018832 Eh/α predicted -0.2305191E-04 ( -39.00%) displ. norm : 0.3565516 α lambda -0.5652300E-04 maximum displ.: 0.1860302 α in ANC's #3, #4, #6, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -146.9558302 -0.146956E+03 0.559E-02 0.00 0.0 T 2 -146.9521959 0.363433E-02 0.158E-01 0.01 1.0 T 3 -146.9537960 -0.160014E-02 0.120E-01 0.02 1.0 T 4 -146.9530213 0.774733E-03 0.129E-01 0.03 1.0 T 5 -146.9546414 -0.162008E-02 0.862E-02 0.01 1.0 T 6 -146.9557586 -0.111719E-02 0.274E-02 0.00 1.0 T 7 -146.9558499 -0.913006E-04 0.111E-02 0.00 1.0 T 8 -146.9558693 -0.194701E-04 0.304E-03 0.00 3.3 T 9 -146.9558707 -0.136232E-05 0.844E-04 0.00 11.9 T 10 -146.9558707 0.797559E-08 0.524E-04 0.00 19.2 T 11 -146.9558707 -0.195096E-07 0.170E-04 0.00 59.1 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.032 sec * total energy : -144.8412706 Eh change -0.4977261E-04 Eh gradient norm : 0.0019072 Eh/α predicted -0.2986178E-04 ( -40.00%) displ. norm : 0.1266559 α lambda -0.1845530E-04 maximum displ.: 0.0734687 α in ANC's #3, #4, #6, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -146.9568144 -0.146957E+03 0.199E-02 0.00 0.0 T 2 -146.9566975 0.116945E-03 0.331E-02 0.00 1.0 T 3 -146.9563039 0.393599E-03 0.570E-02 0.01 1.0 T 4 -146.9567079 -0.404073E-03 0.278E-02 0.00 1.0 T 5 -146.9560620 0.645986E-03 0.645E-02 0.01 1.0 T 6 -146.9568131 -0.751101E-03 0.655E-03 0.00 1.5 T 7 -146.9568161 -0.304095E-05 0.246E-03 0.00 4.1 T 8 -146.9568169 -0.790599E-06 0.456E-04 0.00 22.0 T 9 -146.9568169 -0.148089E-07 0.306E-04 0.00 32.8 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.032 sec * total energy : -144.8412931 Eh change -0.2253164E-04 Eh gradient norm : 0.0015018 Eh/α predicted -0.9298607E-05 ( -58.73%) displ. norm : 0.1872259 α lambda -0.3072277E-04 maximum displ.: 0.1094920 α in ANC's #3, #4, #2, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -146.9577617 -0.146958E+03 0.300E-02 0.00 0.0 T 2 -146.9564132 0.134849E-02 0.967E-02 0.01 1.0 T 3 -146.9569381 -0.524890E-03 0.748E-02 0.02 1.0 T 4 -146.9570064 -0.682851E-04 0.641E-02 0.01 1.0 T 5 -146.9574945 -0.488136E-03 0.436E-02 0.01 1.0 T 6 -146.9577647 -0.270142E-03 0.107E-02 0.00 1.0 T 7 -146.9577743 -0.958034E-05 0.407E-03 0.00 2.5 T 8 -146.9577766 -0.235801E-05 0.854E-04 0.00 11.8 T 9 -146.9577767 -0.641176E-07 0.429E-04 0.00 23.4 T 10 -146.9577767 -0.316993E-08 0.232E-04 0.00 43.4 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.032 sec * total energy : -144.8413257 Eh change -0.3261421E-04 Eh gradient norm : 0.0006917 Eh/α predicted -0.1560252E-04 ( -52.16%) displ. norm : 0.1798404 α lambda -0.1947415E-04 maximum displ.: 0.1072142 α in ANC's #3, #4, #2, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -146.9576621 -0.146958E+03 0.327E-02 0.01 0.0 T 2 -146.9521120 0.555009E-02 0.189E-01 0.04 1.0 T 3 -146.9571355 -0.502348E-02 0.632E-02 0.02 1.0 T 4 -146.9571236 0.118353E-04 0.564E-02 0.00 1.0 T 5 -146.9575120 -0.388391E-03 0.355E-02 0.01 1.0 T 6 -146.9576926 -0.180613E-03 0.114E-02 0.00 1.0 T 7 -146.9577003 -0.768806E-05 0.372E-03 0.00 2.7 T 8 -146.9577021 -0.180089E-05 0.800E-04 0.00 12.6 T 9 -146.9577022 -0.470392E-07 0.525E-04 0.00 19.1 T 10 -146.9577022 -0.123285E-08 0.283E-04 0.00 35.5 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.032 sec * total energy : -144.8413469 Eh change -0.2122277E-04 Eh gradient norm : 0.0009239 Eh/α predicted -0.9878771E-05 ( -53.45%) displ. norm : 0.1441668 α lambda -0.1382239E-04 maximum displ.: 0.0885418 α in ANC's #3, #4, #2, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -146.9577084 -0.146958E+03 0.217E-02 0.00 0.0 T 2 -146.9557157 0.199274E-02 0.111E-01 0.02 1.0 T 3 -146.9575607 -0.184504E-02 0.345E-02 0.01 1.0 T 4 -146.9577123 -0.151624E-03 0.160E-02 0.00 1.0 T 5 -146.9574569 0.255427E-03 0.376E-02 0.01 1.0 T 6 -146.9577159 -0.259011E-03 0.793E-03 0.00 1.3 T 7 -146.9577214 -0.551435E-05 0.130E-03 0.00 7.7 T 8 -146.9577216 -0.148237E-06 0.327E-04 0.00 30.7 T 9 -146.9577216 0.542769E-09 0.283E-04 0.00 35.5 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.032 sec * total energy : -144.8413650 Eh change -0.1804146E-04 Eh gradient norm : 0.0009800 Eh/α predicted -0.6976737E-05 ( -61.33%) displ. norm : 0.2096277 α lambda -0.2335093E-04 maximum displ.: 0.1256334 α in ANC's #3, #4, #7, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -146.9574303 -0.146957E+03 0.276E-02 0.00 0.0 T 2 -146.9565295 0.900756E-03 0.755E-02 0.01 1.0 T 3 -146.9567022 -0.172654E-03 0.681E-02 0.02 1.0 T 4 -146.9573253 -0.623110E-03 0.329E-02 0.00 1.0 T 5 -146.9563377 0.987611E-03 0.787E-02 0.00 1.0 T 6 -146.9574310 -0.109337E-02 0.862E-03 0.00 1.2 T 7 -146.9574372 -0.617215E-05 0.161E-03 0.00 6.2 T 8 -146.9574375 -0.319364E-06 0.478E-04 0.00 21.0 T 9 -146.9574375 -0.139627E-07 0.423E-04 0.00 23.7 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.033 sec * total energy : -144.8413959 Eh change -0.3094688E-04 Eh gradient norm : 0.0010369 Eh/α predicted -0.1190709E-04 ( -61.52%) displ. norm : 0.3556154 α lambda -0.3869138E-04 maximum displ.: 0.2114602 α in ANC's #3, #4, #7, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -146.9566196 -0.146957E+03 0.439E-02 0.00 0.0 T 2 -146.9561174 0.502208E-03 0.625E-02 0.00 1.0 T 3 -146.9551890 0.928368E-03 0.914E-02 0.01 1.0 T 4 -146.9564472 -0.125814E-02 0.454E-02 0.00 1.0 T 5 -146.9530503 0.339688E-02 0.146E-01 0.04 1.0 T 6 -146.9565959 -0.354557E-02 0.150E-02 0.00 1.0 T 7 -146.9566205 -0.246556E-04 0.682E-03 0.00 1.5 T 8 -146.9566280 -0.750495E-05 0.134E-03 0.00 7.5 T 9 -146.9566283 -0.242627E-06 0.652E-04 0.00 15.4 T 10 -146.9566283 0.805295E-08 0.419E-04 0.00 24.0 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.032 sec * total energy : -144.8414431 Eh change -0.4716879E-04 Eh gradient norm : 0.0011598 Eh/α predicted -0.2043537E-04 ( -56.68%) displ. norm : 0.4212087 α lambda -0.3908483E-04 maximum displ.: 0.2532792 α in ANC's #3, #4, #7, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -146.9558648 -0.146956E+03 0.517E-02 0.00 0.0 T 2 -146.9527998 0.306496E-02 0.143E-01 0.04 1.0 T 3 -146.9537542 -0.954391E-03 0.118E-01 0.02 1.0 T 4 -146.9553275 -0.157332E-02 0.674E-02 0.01 1.0 T 5 -146.9519212 0.340630E-02 0.147E-01 0.00 1.0 T 6 -146.9558787 -0.395744E-02 0.110E-02 0.00 1.0 T 7 -146.9558877 -0.902597E-05 0.346E-03 0.00 2.9 T 8 -146.9558890 -0.124632E-05 0.149E-03 0.00 6.7 T 9 -146.9558893 -0.314525E-06 0.873E-04 0.00 11.5 T 10 -146.9558893 -0.278629E-08 0.267E-04 0.00 37.7 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.032 sec * total energy : -144.8414886 Eh change -0.4552087E-04 Eh gradient norm : 0.0013245 Eh/α predicted -0.2108600E-04 ( -53.68%) displ. norm : 0.3743897 α lambda -0.3127314E-04 maximum displ.: 0.2296319 α in ANC's #3, #4, #7, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -146.9557642 -0.146956E+03 0.456E-02 0.00 0.0 T 2 -146.9509436 0.482059E-02 0.175E-01 0.04 1.0 T 3 -146.9549952 -0.405165E-02 0.741E-02 0.01 1.0 T 4 -146.9549599 0.353124E-04 0.743E-02 0.01 1.0 T 5 -146.9542626 0.697342E-03 0.938E-02 0.00 1.0 T 6 -146.9557911 -0.152846E-02 0.896E-03 0.00 1.1 T 7 -146.9557981 -0.708697E-05 0.359E-03 0.00 2.8 T 8 -146.9557996 -0.147176E-05 0.141E-03 0.00 7.1 T 9 -146.9557999 -0.302505E-06 0.620E-04 0.00 16.2 T 10 -146.9557999 -0.591427E-09 0.280E-04 0.00 35.9 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.032 sec * total energy : -144.8415274 Eh change -0.3875709E-04 Eh gradient norm : 0.0011345 Eh/α predicted -0.1661387E-04 ( -57.13%) displ. norm : 0.3425833 α lambda -0.3111450E-04 maximum displ.: 0.2151263 α in ANC's #3, #4, #7, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -146.9562773 -0.146956E+03 0.432E-02 0.00 0.0 T 2 -146.9492954 0.698188E-02 0.206E-01 0.05 1.0 T 3 -146.9559321 -0.663676E-02 0.537E-02 0.01 1.0 T 4 -146.9561177 -0.185558E-03 0.451E-02 0.00 1.0 T 5 -146.9547375 0.138021E-02 0.942E-02 0.00 1.0 T 6 -146.9563245 -0.158705E-02 0.573E-03 0.00 1.8 T 7 -146.9563270 -0.243348E-05 0.227E-03 0.00 4.4 T 8 -146.9563270 -0.676520E-07 0.995E-04 0.00 10.1 T 9 -146.9563272 -0.136667E-06 0.399E-04 0.00 25.2 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.032 sec * total energy : -144.8415689 Eh change -0.4157817E-04 Eh gradient norm : 0.0008835 Eh/α predicted -0.1637160E-04 ( -60.62%) displ. norm : 0.4478310 α lambda -0.4417888E-04 maximum displ.: 0.2835163 α in ANC's #3, #4, #7, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -146.9563759 -0.146956E+03 0.568E-02 0.00 0.0 T 2 -146.9487602 0.761562E-02 0.216E-01 0.06 1.0 T 3 -146.9551611 -0.640085E-02 0.928E-02 0.02 1.0 T 4 -146.9564006 -0.123947E-02 0.413E-02 0.01 1.0 T 5 -146.9563971 0.342681E-05 0.153E-02 0.00 1.0 T 6 -146.9564053 -0.812121E-05 0.123E-02 0.00 1.0 T 7 -146.9564310 -0.257084E-04 0.349E-03 0.00 2.9 T 8 -146.9564319 -0.957426E-06 0.117E-03 0.00 8.6 T 9 -146.9564321 -0.142534E-06 0.594E-04 0.00 16.9 T 10 -146.9564321 -0.269091E-08 0.308E-04 0.00 32.6 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.032 sec * total energy : -144.8416275 Eh change -0.5859398E-04 Eh gradient norm : 0.0011093 Eh/α predicted -0.2406104E-04 ( -58.94%) displ. norm : 0.5855316 α lambda -0.5621750E-04 maximum displ.: 0.3721733 α in ANC's #3, #4, #7, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -146.9559243 -0.146956E+03 0.725E-02 0.00 0.0 T 2 -146.9531683 0.275600E-02 0.139E-01 0.03 1.0 T 3 -146.9481658 0.500249E-02 0.220E-01 0.05 1.0 T 4 -146.9555028 -0.733700E-02 0.703E-02 0.01 1.0 T 5 -146.9530800 0.242281E-02 0.127E-01 0.01 1.0 T 6 -146.9559129 -0.283291E-02 0.167E-02 0.00 1.0 T 7 -146.9559373 -0.243528E-04 0.824E-03 0.00 1.2 T 8 -146.9559471 -0.982376E-05 0.139E-03 0.00 7.2 T 9 -146.9559468 0.253515E-06 0.169E-03 0.00 5.9 T 10 -146.9559472 -0.385088E-06 0.555E-04 0.00 18.1 T 11 -146.9559472 -0.169425E-08 0.346E-04 0.00 29.0 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.033 sec * total energy : -144.8416983 Eh change -0.7079793E-04 Eh gradient norm : 0.0016016 Eh/α predicted -0.3239619E-04 ( -54.24%) displ. norm : 0.5804233 α lambda -0.5309029E-04 maximum displ.: 0.3718887 α in ANC's #3, #4, #7, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -146.9561606 -0.146956E+03 0.713E-02 0.00 0.0 T 2 -146.9561457 0.148451E-04 0.564E-02 0.01 1.0 T 3 -146.9554232 0.722461E-03 0.840E-02 0.01 1.0 T 4 -146.9482093 0.721394E-02 0.226E-01 0.03 1.0 T 5 -146.9551857 -0.697644E-02 0.728E-02 0.01 1.0 T 6 -146.9561009 -0.915134E-03 0.202E-02 0.01 1.0 T 7 -146.9561652 -0.643497E-04 0.428E-03 0.00 2.4 T 8 -146.9561667 -0.145159E-05 0.156E-03 0.00 6.4 T 9 -146.9561669 -0.233228E-06 0.849E-04 0.00 11.8 T 10 -146.9561669 -0.514081E-08 0.435E-04 0.00 23.1 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.032 sec * total energy : -144.8417614 Eh change -0.6305063E-04 Eh gradient norm : 0.0016100 Eh/α predicted -0.3052123E-04 ( -51.59%) displ. norm : 0.5105264 α lambda -0.4496343E-04 maximum displ.: 0.3304861 α in ANC's #3, #4, #7, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -146.9567451 -0.146957E+03 0.624E-02 0.01 0.0 T 2 -146.9520657 0.467942E-02 0.175E-01 0.04 1.0 T 3 -146.9542350 -0.216927E-02 0.129E-01 0.03 1.0 T 4 -146.9566527 -0.241773E-02 0.513E-02 0.00 1.0 T 5 -146.9543594 0.229327E-02 0.116E-01 0.00 1.0 T 6 -146.9567631 -0.240367E-02 0.138E-02 0.00 1.0 T 7 -146.9567802 -0.170987E-04 0.277E-03 0.00 3.6 T 8 -146.9567804 -0.173013E-06 0.134E-03 0.00 7.5 T 9 -146.9567805 -0.127610E-06 0.886E-04 0.00 11.3 T 10 -146.9567805 -0.251123E-07 0.325E-04 0.00 30.9 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.032 sec * total energy : -144.8418121 Eh change -0.5073976E-04 Eh gradient norm : 0.0014703 Eh/α predicted -0.2509068E-04 ( -50.55%) displ. norm : 0.3977860 α lambda -0.3675752E-04 maximum displ.: 0.2618718 α in ANC's #3, #4, #7, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -146.9580006 -0.146958E+03 0.498E-02 0.01 0.0 T 2 -146.9503020 0.769859E-02 0.217E-01 0.05 1.0 T 3 -146.9575389 -0.723691E-02 0.636E-02 0.02 1.0 T 4 -146.9570934 0.445475E-03 0.817E-02 0.00 1.0 T 5 -146.9565308 0.562628E-03 0.946E-02 0.00 1.0 T 6 -146.9580283 -0.149745E-02 0.171E-02 0.00 1.0 T 7 -146.9580540 -0.257902E-04 0.630E-03 0.00 1.6 T 8 -146.9580592 -0.511189E-05 0.193E-03 0.00 5.2 T 9 -146.9580597 -0.549496E-06 0.707E-04 0.00 14.2 T 10 -146.9580597 0.686708E-08 0.397E-04 0.00 25.3 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.032 sec * total energy : -144.8418543 Eh change -0.4220536E-04 Eh gradient norm : 0.0010477 Eh/α predicted -0.1967167E-04 ( -53.39%) displ. norm : 0.4133367 α lambda -0.3537084E-04 maximum displ.: 0.2750846 α in ANC's #3, #4, #7, ... * RMSD in coord.: 0.5627801 α energy gain -0.1030129E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0100387284535302E-002 Lowest eigenvalues of input Hessian 0.010000 0.010095 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010141 0.010228 0.010275 0.010398 0.010465 0.010563 0.010648 0.010850 0.010996 0.011077 Highest eigenvalues 2.127457 2.128396 2.149981 2.224619 2.231397 2.240898 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -146.9576323 -0.146958E+03 0.528E-02 0.01 0.0 T 2 -146.9458524 0.117800E-01 0.266E-01 0.05 1.0 T 3 -146.9572645 -0.114122E-01 0.615E-02 0.02 1.0 T 4 -146.9560225 0.124199E-02 0.104E-01 0.00 1.0 T 5 -146.9572849 -0.126241E-02 0.587E-02 0.00 1.0 T 6 -146.9576850 -0.400030E-03 0.199E-02 0.01 1.0 T 7 -146.9577282 -0.432155E-04 0.767E-03 0.00 1.3 T 8 -146.9577365 -0.830581E-05 0.118E-03 0.01 8.5 T 9 -146.9577366 -0.104717E-06 0.749E-04 0.01 13.4 T 10 -146.9577366 -0.335735E-07 0.443E-04 0.01 22.7 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.032 sec * total energy : -144.8418954 Eh change -0.4104208E-04 Eh gradient norm : 0.0010702 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0390856 α lambda -0.1125686E-05 maximum displ.: 0.0139018 α in ANC's #4, #9, #12, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -146.9579646 -0.146958E+03 0.593E-03 0.00 0.0 T 2 -146.9577916 0.173064E-03 0.322E-02 0.01 1.0 T 3 -146.9579596 -0.168053E-03 0.690E-03 0.00 1.5 T 4 -146.9579481 0.115262E-04 0.106E-02 0.01 1.0 T 5 -146.9579522 -0.406512E-05 0.919E-03 0.01 1.1 T 6 -146.9579657 -0.135373E-04 0.916E-04 0.01 11.0 T 7 -146.9579657 -0.368414E-07 0.542E-04 0.01 18.6 T 8 -146.9579658 -0.162233E-07 0.181E-04 0.01 55.4 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.032 sec * total energy : -144.8419078 Eh change -0.1242372E-04 Eh gradient norm : 0.0005348 Eh/α predicted -0.5300728E-05 ( -57.33%) displ. norm : 0.1574266 α lambda -0.2973440E-04 maximum displ.: 0.0565981 α in ANC's #4, #9, #12, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -146.9579839 -0.146958E+03 0.180E-02 0.00 0.0 T 2 -146.9572766 0.707293E-03 0.680E-02 0.02 1.0 T 3 -146.9578343 -0.557767E-03 0.327E-02 0.00 1.0 T 4 -146.9575834 0.250987E-03 0.472E-02 0.01 1.0 T 5 -146.9579176 -0.334287E-03 0.228E-02 0.00 1.0 T 6 -146.9579892 -0.715825E-04 0.253E-03 0.01 4.0 T 7 -146.9579895 -0.249009E-06 0.149E-03 0.01 6.8 T 8 -146.9579897 -0.215158E-06 0.442E-04 0.01 22.7 T 9 -146.9579897 -0.102491E-07 0.217E-04 0.01 46.3 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.033 sec * total energy : -144.8419355 Eh change -0.2773074E-04 Eh gradient norm : 0.0020885 Eh/α predicted -0.1503612E-04 ( -45.78%) displ. norm : 0.1577524 α lambda -0.3711354E-04 maximum displ.: 0.0599816 α in ANC's #4, #9, #12, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -146.9575264 -0.146958E+03 0.226E-02 0.00 0.0 T 2 -146.9574047 0.121755E-03 0.348E-02 0.01 1.0 T 3 -146.9562012 0.120348E-02 0.884E-02 0.02 1.0 T 4 -146.9574778 -0.127660E-02 0.216E-02 0.01 1.0 T 5 -146.9571019 0.375844E-03 0.496E-02 0.00 1.0 T 6 -146.9575245 -0.422552E-03 0.668E-03 0.00 1.5 T 7 -146.9575294 -0.489935E-05 0.312E-03 0.01 3.2 T 8 -146.9575297 -0.272478E-06 0.516E-04 0.01 19.5 T 9 -146.9575296 0.453900E-08 0.462E-04 0.01 21.8 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.032 sec * total energy : -144.8419501 Eh change -0.1460070E-04 Eh gradient norm : 0.0026291 Eh/α predicted -0.1901999E-04 ( 30.27%) displ. norm : 0.0696290 α lambda -0.2179057E-04 maximum displ.: 0.0296128 α in ANC's #4, #9, #2, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -146.9573089 -0.146957E+03 0.976E-03 0.01 0.0 T 2 -146.9563034 0.100548E-02 0.768E-02 0.01 1.0 T 3 -146.9573050 -0.100158E-02 0.947E-03 0.01 1.1 T 4 -146.9572344 0.705622E-04 0.215E-02 0.00 1.0 T 5 -146.9573083 -0.739093E-04 0.823E-03 0.01 1.2 T 6 -146.9573151 -0.679208E-05 0.148E-03 0.00 6.8 T 7 -146.9573153 -0.159610E-06 0.721E-04 0.01 13.9 T 8 -146.9573153 0.616618E-08 0.316E-04 0.01 31.8 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.033 sec * total energy : -144.8419665 Eh change -0.1634359E-04 Eh gradient norm : 0.0014921 Eh/α predicted -0.1094877E-04 ( -33.01%) displ. norm : 0.1817114 α lambda -0.2369342E-04 maximum displ.: 0.0815615 α in ANC's #4, #9, #2, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -146.9571640 -0.146957E+03 0.275E-02 0.01 0.0 T 2 -146.9474343 0.972974E-02 0.242E-01 0.05 1.0 T 3 -146.9571850 -0.975069E-02 0.221E-02 0.01 1.0 T 4 -146.9568628 0.322195E-03 0.454E-02 0.01 1.0 T 5 -146.9571938 -0.331036E-03 0.205E-02 0.00 1.0 T 6 -146.9572332 -0.393908E-04 0.368E-03 0.00 2.7 T 7 -146.9572344 -0.116466E-05 0.195E-03 0.01 5.2 T 8 -146.9572345 -0.117763E-06 0.752E-04 0.01 13.4 T 9 -146.9572345 -0.525174E-07 0.351E-04 0.01 28.6 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.032 sec * total energy : -144.8419872 Eh change -0.2070561E-04 Eh gradient norm : 0.0014137 Eh/α predicted -0.1202143E-04 ( -41.94%) displ. norm : 0.1170432 α lambda -0.1253814E-04 maximum displ.: 0.0551611 α in ANC's #4, #2, #9, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -146.9573281 -0.146957E+03 0.188E-02 0.01 0.0 T 2 -146.9536171 0.371102E-02 0.151E-01 0.03 1.0 T 3 -146.9572935 -0.367646E-02 0.248E-02 0.01 1.0 T 4 -146.9573478 -0.542375E-04 0.828E-03 0.01 1.2 T 5 -146.9570710 0.276814E-03 0.391E-02 0.00 1.0 T 6 -146.9573507 -0.279752E-03 0.482E-03 0.01 2.1 T 7 -146.9573516 -0.890346E-06 0.124E-03 0.01 8.1 T 8 -146.9573516 -0.419771E-07 0.453E-04 0.01 22.2 T 9 -146.9573517 -0.160494E-07 0.245E-04 0.01 41.0 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.032 sec * total energy : -144.8420029 Eh change -0.1575573E-04 Eh gradient norm : 0.0012811 Eh/α predicted -0.6310318E-05 ( -59.95%) displ. norm : 0.2021884 α lambda -0.2262381E-04 maximum displ.: 0.0955411 α in ANC's #4, #2, #8, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -146.9576692 -0.146958E+03 0.351E-02 0.01 0.0 T 2 -146.9468343 0.108349E-01 0.259E-01 0.06 1.0 T 3 -146.9574997 -0.106655E-01 0.502E-02 0.01 1.0 T 4 -146.9576439 -0.144185E-03 0.267E-02 0.01 1.0 T 5 -146.9572575 0.386399E-03 0.526E-02 0.00 1.0 T 6 -146.9577479 -0.490369E-03 0.823E-03 0.01 1.2 T 7 -146.9577491 -0.125149E-05 0.234E-03 0.01 4.3 T 8 -146.9577493 -0.176985E-06 0.959E-04 0.01 10.5 T 9 -146.9577494 -0.103257E-06 0.427E-04 0.01 23.6 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.033 sec * total energy : -144.8420265 Eh change -0.2353983E-04 Eh gradient norm : 0.0010556 Eh/α predicted -0.1151782E-04 ( -51.07%) displ. norm : 0.1875963 α lambda -0.1183152E-04 maximum displ.: 0.0894428 α in ANC's #4, #2, #9, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -146.9575936 -0.146958E+03 0.239E-02 0.01 0.0 T 2 -146.9545525 0.304109E-02 0.137E-01 0.03 1.0 T 3 -146.9573946 -0.284210E-02 0.422E-02 0.01 1.0 T 4 -146.9575920 -0.197361E-03 0.158E-02 0.01 1.0 T 5 -146.9568645 0.727468E-03 0.641E-02 0.00 1.0 T 6 -146.9576130 -0.748551E-03 0.593E-03 0.01 1.7 T 7 -146.9576139 -0.876192E-06 0.135E-03 0.01 7.4 T 8 -146.9576140 -0.304742E-07 0.623E-04 0.01 16.1 T 9 -146.9576140 -0.393483E-07 0.324E-04 0.01 31.1 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.032 sec * total energy : -144.8420390 Eh change -0.1256099E-04 Eh gradient norm : 0.0009196 Eh/α predicted -0.6009098E-05 ( -52.16%) displ. norm : 0.1552013 α lambda -0.9238644E-05 maximum displ.: 0.0747027 α in ANC's #4, #2, #8, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -146.9579495 -0.146958E+03 0.176E-02 0.01 0.0 T 2 -146.9577695 0.180009E-03 0.369E-02 0.00 1.0 T 3 -146.9573435 0.426000E-03 0.605E-02 0.02 1.0 T 4 -146.9579263 -0.582730E-03 0.167E-02 0.00 1.0 T 5 -146.9574250 0.501203E-03 0.542E-02 0.01 1.0 T 6 -146.9579510 -0.525915E-03 0.394E-03 0.01 2.5 T 7 -146.9579515 -0.542242E-06 0.986E-04 0.01 10.2 T 8 -146.9579515 0.455287E-08 0.490E-04 0.01 20.5 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.033 sec * total energy : -144.8420497 Eh change -0.1064380E-04 Eh gradient norm : 0.0006586 Eh/α predicted -0.4671114E-05 ( -56.11%) displ. norm : 0.1701089 α lambda -0.9743187E-05 maximum displ.: 0.0813152 α in ANC's #4, #8, #2, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -146.9580107 -0.146958E+03 0.192E-02 0.01 0.0 T 2 -146.9579022 0.108423E-03 0.290E-02 0.01 1.0 T 3 -146.9576186 0.283615E-03 0.466E-02 0.01 1.0 T 4 -146.9578966 -0.277932E-03 0.303E-02 0.00 1.0 T 5 -146.9574367 0.459828E-03 0.604E-02 0.02 1.0 T 6 -146.9580117 -0.574941E-03 0.332E-03 0.01 3.0 T 7 -146.9580125 -0.843685E-06 0.128E-03 0.01 7.9 T 8 -146.9580126 -0.557213E-07 0.567E-04 0.01 17.7 T 9 -146.9580126 -0.301293E-07 0.300E-04 0.01 33.5 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.032 sec * total energy : -144.8420603 Eh change -0.1062498E-04 Eh gradient norm : 0.0005448 Eh/α predicted -0.4937744E-05 ( -53.53%) displ. norm : 0.1195963 α lambda -0.6539540E-05 maximum displ.: 0.0547270 α in ANC's #8, #4, #5, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -146.9580007 -0.146958E+03 0.158E-02 0.01 0.0 T 2 -146.9574318 0.568864E-03 0.597E-02 0.02 1.0 T 3 -146.9578279 -0.396018E-03 0.341E-02 0.00 1.0 T 4 -146.9580033 -0.175478E-03 0.119E-02 0.01 1.0 T 5 -146.9579740 0.293254E-04 0.128E-02 0.01 1.0 T 6 -146.9580034 -0.294167E-04 0.280E-03 0.01 3.6 T 7 -146.9580045 -0.104063E-05 0.869E-04 0.01 11.6 T 8 -146.9580045 -0.120933E-07 0.393E-04 0.01 25.6 T 9 -146.9580045 -0.100476E-07 0.207E-04 0.01 48.5 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.032 sec * total energy : -144.8420673 Eh change -0.7025068E-05 Eh gradient norm : 0.0005765 Eh/α predicted -0.3291465E-05 ( -53.15%) displ. norm : 0.0908853 α lambda -0.5787935E-05 maximum displ.: 0.0432994 α in ANC's #8, #5, #4, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -146.9580581 -0.146958E+03 0.133E-02 0.01 0.0 T 2 -146.9576783 0.379793E-03 0.485E-02 0.02 1.0 T 3 -146.9579135 -0.235232E-03 0.310E-02 0.00 1.0 T 4 -146.9580532 -0.139651E-03 0.111E-02 0.01 1.0 T 5 -146.9578939 0.159233E-03 0.305E-02 0.01 1.0 T 6 -146.9580605 -0.166539E-03 0.129E-03 0.01 7.8 T 7 -146.9580606 -0.913987E-07 0.589E-04 0.01 17.1 T 8 -146.9580606 -0.621586E-08 0.220E-04 0.01 45.7 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.033 sec * total energy : -144.8420737 Eh change -0.6412346E-05 Eh gradient norm : 0.0006218 Eh/α predicted -0.2908939E-05 ( -54.64%) displ. norm : 0.1021011 α lambda -0.6670992E-05 maximum displ.: 0.0502486 α in ANC's #5, #8, #18, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -146.9578184 -0.146958E+03 0.143E-02 0.01 0.0 T 2 -146.9578082 0.101272E-04 0.139E-02 0.01 1.0 T 3 -146.9574592 0.349044E-03 0.460E-02 0.01 1.0 T 4 -146.9577677 -0.308530E-03 0.198E-02 0.01 1.0 T 5 -146.9575983 0.169428E-03 0.361E-02 0.00 1.0 T 6 -146.9578187 -0.220366E-03 0.148E-03 0.01 6.8 T 7 -146.9578187 -0.438241E-07 0.515E-04 0.01 19.5 T 8 -146.9578187 -0.248170E-08 0.218E-04 0.01 46.0 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.033 sec * total energy : -144.8420810 Eh change -0.7275570E-05 Eh gradient norm : 0.0005445 Eh/α predicted -0.3355217E-05 ( -53.88%) displ. norm : 0.1006201 α lambda -0.5649904E-05 maximum displ.: 0.0515427 α in ANC's #5, #8, #18, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -146.9576345 -0.146958E+03 0.141E-02 0.01 0.0 T 2 -146.9574377 0.196794E-03 0.372E-02 0.00 1.0 T 3 -146.9575203 -0.826232E-04 0.281E-02 0.01 1.0 T 4 -146.9573714 0.148845E-03 0.389E-02 0.00 1.0 T 5 -146.9575791 -0.207652E-03 0.193E-02 0.01 1.0 T 6 -146.9576367 -0.576189E-04 0.135E-03 0.01 7.4 T 7 -146.9576367 -0.300010E-07 0.970E-04 0.01 10.4 T 8 -146.9576368 -0.213796E-07 0.203E-04 0.01 49.6 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.032 sec * total energy : -144.8420874 Eh change -0.6356153E-05 Eh gradient norm : 0.0004820 Eh/α predicted -0.2839334E-05 ( -55.33%) displ. norm : 0.0955867 α lambda -0.4993664E-05 maximum displ.: 0.0504800 α in ANC's #5, #8, #4, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -146.9577300 -0.146958E+03 0.142E-02 0.01 0.0 T 2 -146.9570374 0.692555E-03 0.673E-02 0.01 1.0 T 3 -146.9576701 -0.632640E-03 0.221E-02 0.01 1.0 T 4 -146.9575728 0.972821E-04 0.300E-02 0.00 1.0 T 5 -146.9576919 -0.119103E-03 0.170E-02 0.01 1.0 T 6 -146.9577349 -0.430091E-04 0.210E-03 0.01 4.8 T 7 -146.9577350 -0.125688E-06 0.115E-03 0.01 8.7 T 8 -146.9577351 -0.286762E-07 0.229E-04 0.01 43.8 T 9 -146.9577351 0.396028E-09 0.222E-04 0.01 45.2 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.033 sec * total energy : -144.8420930 Eh change -0.5645324E-05 Eh gradient norm : 0.0004278 Eh/α predicted -0.2508822E-05 ( -55.56%) displ. norm : 0.0981498 α lambda -0.4563776E-05 maximum displ.: 0.0524675 α in ANC's #5, #8, #4, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -146.9577818 -0.146958E+03 0.141E-02 0.01 0.0 T 2 -146.9571802 0.601618E-03 0.631E-02 0.01 1.0 T 3 -146.9576994 -0.519211E-03 0.249E-02 0.01 1.0 T 4 -146.9575918 0.107679E-03 0.326E-02 0.00 1.0 T 5 -146.9577554 -0.163599E-03 0.149E-02 0.01 1.0 T 6 -146.9577866 -0.312776E-04 0.135E-03 0.01 7.5 T 7 -146.9577867 -0.103452E-06 0.783E-04 0.01 12.8 T 8 -146.9577867 -0.112941E-07 0.318E-04 0.01 31.6 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.033 sec * total energy : -144.8420982 Eh change -0.5149398E-05 Eh gradient norm : 0.0004100 Eh/α predicted -0.2294567E-05 ( -55.44%) displ. norm : 0.1168511 α lambda -0.4492208E-05 maximum displ.: 0.0620079 α in ANC's #5, #8, #4, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -146.9578484 -0.146958E+03 0.148E-02 0.01 0.0 T 2 -146.9574864 0.362017E-03 0.498E-02 0.01 1.0 T 3 -146.9577007 -0.214265E-03 0.319E-02 0.01 1.0 T 4 -146.9577233 -0.225996E-04 0.271E-02 0.00 1.0 T 5 -146.9577656 -0.423050E-04 0.228E-02 0.01 1.0 T 6 -146.9578512 -0.855877E-04 0.154E-03 0.01 6.5 T 7 -146.9578514 -0.210422E-06 0.808E-04 0.01 12.4 T 8 -146.9578514 -0.220124E-07 0.304E-04 0.01 33.1 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.032 sec * total energy : -144.8421035 Eh change -0.5320313E-05 Eh gradient norm : 0.0004090 Eh/α predicted -0.2263916E-05 ( -57.45%) displ. norm : 0.1720469 α lambda -0.6010344E-05 maximum displ.: 0.0895527 α in ANC's #5, #8, #4, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -146.9578993 -0.146958E+03 0.200E-02 0.01 0.0 T 2 -146.9576752 0.224110E-03 0.411E-02 0.00 1.0 T 3 -146.9574028 0.272369E-03 0.560E-02 0.02 1.0 T 4 -146.9578035 -0.400653E-03 0.261E-02 0.00 1.0 T 5 -146.9574757 0.327771E-03 0.486E-02 0.01 1.0 T 6 -146.9579012 -0.425530E-03 0.226E-03 0.01 4.5 T 7 -146.9579015 -0.281271E-06 0.143E-03 0.01 7.0 T 8 -146.9579016 -0.269753E-07 0.485E-04 0.01 20.7 T 9 -146.9579016 -0.194834E-07 0.348E-04 0.01 28.9 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.032 sec * total energy : -144.8421110 Eh change -0.7499226E-05 Eh gradient norm : 0.0004569 Eh/α predicted -0.3045525E-05 ( -59.39%) displ. norm : 0.2597584 α lambda -0.8478018E-05 maximum displ.: 0.1340945 α in ANC's #5, #8, #4, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -146.9577604 -0.146958E+03 0.293E-02 0.01 0.0 T 2 -146.9576013 0.159094E-03 0.394E-02 0.00 1.0 T 3 -146.9560594 0.154190E-02 0.102E-01 0.03 1.0 T 4 -146.9575917 -0.153232E-02 0.370E-02 0.00 1.0 T 5 -146.9569924 0.599298E-03 0.649E-02 0.01 1.0 T 6 -146.9577625 -0.770117E-03 0.223E-03 0.01 4.5 T 7 -146.9577628 -0.268350E-06 0.164E-03 0.01 6.1 T 8 -146.9577628 -0.558157E-08 0.900E-04 0.01 11.2 T 9 -146.9577629 -0.833951E-07 0.464E-04 0.01 21.6 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.033 sec * total energy : -144.8421215 Eh change -0.1049993E-04 Eh gradient norm : 0.0006067 Eh/α predicted -0.4368417E-05 ( -58.40%) displ. norm : 0.3616005 α lambda -0.1107262E-04 maximum displ.: 0.1869370 α in ANC's #5, #8, #4, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -146.9574546 -0.146957E+03 0.409E-02 0.01 0.0 T 2 -146.9573751 0.795400E-04 0.366E-02 0.00 1.0 T 3 -146.9541347 0.324037E-02 0.137E-01 0.04 1.0 T 4 -146.9566597 -0.252505E-02 0.761E-02 0.01 1.0 T 5 -146.9548414 0.181832E-02 0.123E-01 0.01 1.0 T 6 -146.9574549 -0.261347E-02 0.519E-03 0.01 1.9 T 7 -146.9574572 -0.230137E-05 0.304E-03 0.01 3.3 T 8 -146.9574576 -0.431278E-06 0.153E-03 0.01 6.6 T 9 -146.9574579 -0.322433E-06 0.627E-04 0.01 16.0 T 10 -146.9574579 0.629049E-08 0.427E-04 0.01 23.5 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.033 sec * total energy : -144.8421348 Eh change -0.1330885E-04 Eh gradient norm : 0.0008331 Eh/α predicted -0.5861513E-05 ( -55.96%) displ. norm : 0.4628302 α lambda -0.1336886E-04 maximum displ.: 0.2409864 α in ANC's #5, #8, #4, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -146.9569010 -0.146957E+03 0.525E-02 0.01 0.0 T 2 -146.9564945 0.406533E-03 0.591E-02 0.01 1.0 T 3 -146.9530116 0.348288E-02 0.146E-01 0.03 1.0 T 4 -146.9532537 -0.242163E-03 0.156E-01 0.03 1.0 T 5 -146.9562989 -0.304518E-02 0.686E-02 0.02 1.0 T 6 -146.9568694 -0.570485E-03 0.156E-02 0.01 1.0 T 7 -146.9569009 -0.314588E-04 0.747E-03 0.01 1.3 T 8 -146.9569084 -0.756670E-05 0.255E-03 0.01 3.9 T 9 -146.9569090 -0.590594E-06 0.161E-03 0.01 6.2 T 10 -146.9569093 -0.246485E-06 0.104E-03 0.01 9.7 T 11 -146.9569094 -0.159081E-06 0.187E-04 0.01 53.7 T 12 -146.9569094 -0.289205E-08 0.121E-04 0.01 83.1 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.032 sec * total energy : -144.8421510 Eh change -0.1617789E-04 Eh gradient norm : 0.0011362 Eh/α predicted -0.7323417E-05 ( -54.73%) displ. norm : 0.5496366 α lambda -0.1607374E-04 maximum displ.: 0.2881119 α in ANC's #5, #8, #4, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -146.9563554 -0.146956E+03 0.633E-02 0.01 0.0 T 2 -146.9555912 0.764247E-03 0.773E-02 0.01 1.0 T 3 -146.9534587 0.213247E-02 0.130E-01 0.02 1.0 T 4 -146.9537236 -0.264908E-03 0.136E-01 0.02 1.0 T 5 -146.9542039 -0.480335E-03 0.119E-01 0.03 1.0 T 6 -146.9562992 -0.209524E-02 0.206E-02 0.01 1.0 T 7 -146.9563596 -0.603950E-04 0.762E-03 0.01 1.3 T 8 -146.9563690 -0.942103E-05 0.170E-03 0.01 5.9 T 9 -146.9563687 0.270312E-06 0.163E-03 0.01 6.2 T 10 -146.9563691 -0.408556E-06 0.601E-04 0.01 16.7 T 11 -146.9563691 -0.276845E-08 0.401E-04 0.01 25.0 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.033 sec * total energy : -144.8421656 Eh change -0.1467120E-04 Eh gradient norm : 0.0013861 Eh/α predicted -0.9116861E-05 ( -37.86%) displ. norm : 0.5610897 α lambda 0.1239725E-04 maximum displ.: 0.2941501 α in ANC's #5, #8, #4, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -146.9538123 -0.146954E+03 0.648E-02 0.01 0.0 T 2 -146.9524734 0.133882E-02 0.952E-02 0.01 1.0 T 3 -146.9505578 0.191560E-02 0.137E-01 0.03 1.0 T 4 -146.9471178 0.344007E-02 0.209E-01 0.04 1.0 T 5 -146.9533219 -0.620417E-02 0.686E-02 0.02 1.0 T 6 -146.9537406 -0.418637E-03 0.232E-02 0.01 1.0 T 7 -146.9538155 -0.749729E-04 0.993E-03 0.01 1.0 T 8 -146.9538307 -0.151903E-04 0.250E-03 0.01 4.0 T 9 -146.9538308 -0.983862E-07 0.203E-03 0.01 5.0 T 10 -146.9538314 -0.570700E-06 0.979E-04 0.01 10.3 T 11 -146.9538315 -0.819074E-07 0.325E-04 0.01 30.9 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.032 sec * total energy : -144.8421432 Eh change 0.2244760E-04 Eh gradient norm : 0.0028762 Eh/α predicted 0.7060592E-05 ( -68.55%) displ. norm : 0.2476349 α lambda -0.4181474E-04 maximum displ.: 0.1264192 α in ANC's #5, #8, #4, ... * RMSD in coord.: 0.3688761 α energy gain -0.2888654E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9767992527369353E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010048 0.010061 0.010119 0.010202 0.010286 0.010355 0.010496 0.010592 0.010778 0.010959 0.011106 Highest eigenvalues 2.126614 2.127602 2.150371 2.224248 2.229808 2.240629 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -146.9575544 -0.146958E+03 0.288E-02 0.01 0.0 T 2 -146.9570206 0.533728E-03 0.591E-02 0.02 1.0 T 3 -146.9567035 0.317175E-03 0.718E-02 0.01 1.0 T 4 -146.9570135 -0.310084E-03 0.601E-02 0.02 1.0 T 5 -146.9572443 -0.230766E-03 0.454E-02 0.01 1.0 T 6 -146.9575590 -0.314673E-03 0.422E-03 0.01 2.4 T 7 -146.9575592 -0.201978E-06 0.238E-03 0.01 4.2 T 8 -146.9575597 -0.482397E-06 0.104E-03 0.01 9.7 T 9 -146.9575598 -0.117511E-06 0.534E-04 0.01 18.8 T 10 -146.9575598 0.471914E-09 0.279E-04 0.01 36.0 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.032 sec * total energy : -144.8421699 Eh change -0.2670553E-04 Eh gradient norm : 0.0009774 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0300398 α lambda -0.9712571E-06 maximum displ.: 0.0134625 α in ANC's #7, #11, #14, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -146.9581410 -0.146958E+03 0.927E-03 0.01 0.0 T 2 -146.9575878 0.553280E-03 0.598E-02 0.01 1.0 T 3 -146.9581148 -0.527049E-03 0.153E-02 0.01 1.0 T 4 -146.9580544 0.604466E-04 0.228E-02 0.01 1.0 T 5 -146.9581384 -0.840137E-04 0.814E-03 0.01 1.2 T 6 -146.9581465 -0.814840E-05 0.240E-03 0.01 4.2 T 7 -146.9581467 -0.158962E-06 0.894E-04 0.01 11.2 T 8 -146.9581467 -0.397372E-08 0.341E-04 0.01 29.5 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.033 sec * total energy : -144.8421775 Eh change -0.7566480E-05 Eh gradient norm : 0.0006427 Eh/α predicted -0.3675815E-05 ( -51.42%) displ. norm : 0.0920450 α lambda -0.1554629E-04 maximum displ.: 0.0449057 α in ANC's #7, #11, #8, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -146.9590618 -0.146959E+03 0.205E-02 0.01 0.0 T 2 -146.9558862 0.317562E-02 0.142E-01 0.02 1.0 T 3 -146.9590543 -0.316816E-02 0.180E-02 0.01 1.0 T 4 -146.9586360 0.418367E-03 0.490E-02 0.01 1.0 T 5 -146.9590068 -0.370871E-03 0.241E-02 0.01 1.0 T 6 -146.9590822 -0.753356E-04 0.420E-03 0.01 2.4 T 7 -146.9590826 -0.411728E-06 0.194E-03 0.01 5.2 T 8 -146.9590828 -0.238746E-06 0.794E-04 0.01 12.7 T 9 -146.9590829 -0.622359E-07 0.418E-04 0.01 24.0 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.032 sec * total energy : -144.8421837 Eh change -0.6263480E-05 Eh gradient norm : 0.0020855 Eh/α predicted -0.7821041E-05 ( 24.87%) displ. norm : 0.0387652 α lambda -0.1399211E-04 maximum displ.: 0.0197791 α in ANC's #7, #11, #8, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -146.9588284 -0.146959E+03 0.895E-03 0.01 0.0 T 2 -146.9587903 0.381013E-04 0.178E-02 0.01 1.0 T 3 -146.9586366 0.153670E-03 0.336E-02 0.01 1.0 T 4 -146.9588192 -0.182582E-03 0.915E-03 0.01 1.1 T 5 -146.9587570 0.622545E-04 0.205E-02 0.01 1.0 T 6 -146.9588281 -0.711562E-04 0.336E-03 0.01 3.0 T 7 -146.9588291 -0.100504E-05 0.111E-03 0.01 9.0 T 8 -146.9588291 -0.101484E-07 0.236E-04 0.01 42.6 T 9 -146.9588291 -0.320739E-09 0.202E-04 0.01 49.8 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.033 sec * total energy : -144.8421934 Eh change -0.9612987E-05 Eh gradient norm : 0.0012521 Eh/α predicted -0.7009591E-05 ( -27.08%) displ. norm : 0.0634887 α lambda -0.8860285E-05 maximum displ.: 0.0375475 α in ANC's #7, #11, #8, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -146.9580419 -0.146958E+03 0.117E-02 0.01 0.0 T 2 -146.9578657 0.176113E-03 0.341E-02 0.01 1.0 T 3 -146.9579832 -0.117477E-03 0.204E-02 0.01 1.0 T 4 -146.9578446 0.138661E-03 0.337E-02 0.02 1.0 T 5 -146.9580082 -0.163602E-03 0.156E-02 0.01 1.0 T 6 -146.9580437 -0.355766E-04 0.189E-03 0.01 5.3 T 7 -146.9580439 -0.165406E-06 0.107E-03 0.01 9.4 T 8 -146.9580439 -0.486568E-08 0.386E-04 0.01 26.0 T 9 -146.9580439 -0.682948E-08 0.290E-04 0.01 34.6 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.032 sec * total energy : -144.8422005 Eh change -0.7199266E-05 Eh gradient norm : 0.0009003 Eh/α predicted -0.4441723E-05 ( -38.30%) displ. norm : 0.0468565 α lambda -0.4701724E-05 maximum displ.: 0.0294648 α in ANC's #7, #11, #10, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -146.9579078 -0.146958E+03 0.843E-03 0.01 0.0 T 2 -146.9577953 0.112475E-03 0.259E-02 0.01 1.0 T 3 -146.9578620 -0.666344E-04 0.170E-02 0.01 1.0 T 4 -146.9578356 0.264181E-04 0.220E-02 0.01 1.0 T 5 -146.9578923 -0.567764E-04 0.116E-02 0.01 1.0 T 6 -146.9579085 -0.161281E-04 0.192E-03 0.01 5.2 T 7 -146.9579089 -0.428314E-06 0.616E-04 0.01 16.3 T 8 -146.9579089 -0.323240E-07 0.164E-04 0.01 61.3 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.033 sec * total energy : -144.8422067 Eh change -0.6174554E-05 Eh gradient norm : 0.0007844 Eh/α predicted -0.2357501E-05 ( -61.82%) displ. norm : 0.0977889 α lambda -0.9522460E-05 maximum displ.: 0.0596392 α in ANC's #7, #11, #10, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -146.9577825 -0.146958E+03 0.185E-02 0.01 0.0 T 2 -146.9573640 0.418463E-03 0.518E-02 0.01 1.0 T 3 -146.9575691 -0.205109E-03 0.375E-02 0.01 1.0 T 4 -146.9577509 -0.181803E-03 0.187E-02 0.01 1.0 T 5 -146.9569806 0.770283E-03 0.693E-02 0.01 1.0 T 6 -146.9577842 -0.803591E-03 0.568E-03 0.01 1.8 T 7 -146.9577874 -0.321574E-05 0.188E-03 0.01 5.3 T 8 -146.9577878 -0.353504E-06 0.583E-04 0.01 17.2 T 9 -146.9577878 -0.252507E-07 0.331E-04 0.01 30.4 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.032 sec * total energy : -144.8422172 Eh change -0.1044793E-04 Eh gradient norm : 0.0006574 Eh/α predicted -0.4782096E-05 ( -54.23%) displ. norm : 0.1142918 α lambda -0.6747552E-05 maximum displ.: 0.0700169 α in ANC's #7, #11, #10, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -146.9577430 -0.146958E+03 0.184E-02 0.01 0.0 T 2 -146.9576220 0.120962E-03 0.288E-02 0.01 1.0 T 3 -146.9573559 0.266105E-03 0.465E-02 0.01 1.0 T 4 -146.9572961 0.598121E-04 0.546E-02 0.01 1.0 T 5 -146.9576059 -0.309788E-03 0.324E-02 0.01 1.0 T 6 -146.9577422 -0.136288E-03 0.397E-03 0.01 2.5 T 7 -146.9577443 -0.210811E-05 0.164E-03 0.01 6.1 T 8 -146.9577446 -0.346906E-06 0.410E-04 0.01 24.5 T 9 -146.9577446 -0.127325E-07 0.181E-04 0.01 55.5 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.032 sec * total energy : -144.8422251 Eh change -0.7931743E-05 Eh gradient norm : 0.0006327 Eh/α predicted -0.3393804E-05 ( -57.21%) displ. norm : 0.1049071 α lambda -0.5219095E-05 maximum displ.: 0.0661705 α in ANC's #7, #11, #10, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -146.9577477 -0.146958E+03 0.161E-02 0.01 0.0 T 2 -146.9577346 0.131306E-04 0.134E-02 0.01 1.0 T 3 -146.9571424 0.592146E-03 0.620E-02 0.01 1.0 T 4 -146.9575759 -0.433472E-03 0.330E-02 0.02 1.0 T 5 -146.9575463 0.295910E-04 0.337E-02 0.01 1.0 T 6 -146.9577477 -0.201361E-03 0.154E-03 0.01 6.5 T 7 -146.9577480 -0.324482E-06 0.737E-04 0.01 13.6 T 8 -146.9577480 -0.340757E-07 0.238E-04 0.01 42.3 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.033 sec * total energy : -144.8422317 Eh change -0.6618302E-05 Eh gradient norm : 0.0004416 Eh/α predicted -0.2625400E-05 ( -60.33%) displ. norm : 0.0905384 α lambda -0.4622342E-05 maximum displ.: 0.0597762 α in ANC's #7, #11, #10, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -146.9578385 -0.146958E+03 0.144E-02 0.01 0.0 T 2 -146.9577015 0.137005E-03 0.310E-02 0.01 1.0 T 3 -146.9574433 0.258136E-03 0.500E-02 0.01 1.0 T 4 -146.9578143 -0.371005E-03 0.152E-02 0.01 1.0 T 5 -146.9575196 0.294773E-03 0.417E-02 0.01 1.0 T 6 -146.9578394 -0.319870E-03 0.334E-03 0.01 3.0 T 7 -146.9578396 -0.210668E-06 0.640E-04 0.01 15.7 T 8 -146.9578396 -0.104743E-07 0.308E-04 0.01 32.7 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.032 sec * total energy : -144.8422377 Eh change -0.5965056E-05 Eh gradient norm : 0.0002438 Eh/α predicted -0.2322952E-05 ( -61.06%) displ. norm : 0.0812519 α lambda -0.4204294E-05 maximum displ.: 0.0559712 α in ANC's #7, #6, #9, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -146.9579068 -0.146958E+03 0.130E-02 0.01 0.0 T 2 -146.9577953 0.111523E-03 0.289E-02 0.01 1.0 T 3 -146.9575213 0.273939E-03 0.489E-02 0.01 1.0 T 4 -146.9579061 -0.384777E-03 0.838E-03 0.01 1.2 T 5 -146.9577899 0.116223E-03 0.253E-02 0.01 1.0 T 6 -146.9579042 -0.114330E-03 0.583E-03 0.01 1.7 T 7 -146.9579079 -0.365567E-05 0.689E-04 0.01 14.6 T 8 -146.9579079 -0.780184E-08 0.280E-04 0.01 35.9 T 9 -146.9579079 -0.449597E-08 0.184E-04 0.01 54.6 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.033 sec * total energy : -144.8422430 Eh change -0.5295437E-05 Eh gradient norm : 0.0002660 Eh/α predicted -0.2110321E-05 ( -60.15%) displ. norm : 0.0688198 α lambda -0.3432570E-05 maximum displ.: 0.0485791 α in ANC's #7, #6, #9, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -146.9579632 -0.146958E+03 0.108E-02 0.01 0.0 T 2 -146.9576778 0.285459E-03 0.424E-02 0.02 1.0 T 3 -146.9578330 -0.155199E-03 0.292E-02 0.01 1.0 T 4 -146.9579625 -0.129495E-03 0.716E-03 0.01 1.4 T 5 -146.9578662 0.962375E-04 0.238E-02 0.01 1.0 T 6 -146.9579626 -0.963542E-04 0.450E-03 0.01 2.2 T 7 -146.9579652 -0.264906E-05 0.696E-04 0.01 14.4 T 8 -146.9579652 -0.488191E-08 0.263E-04 0.01 38.1 T 9 -146.9579652 -0.665511E-08 0.162E-04 0.01 61.9 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.032 sec * total energy : -144.8422472 Eh change -0.4218895E-05 Eh gradient norm : 0.0002919 Eh/α predicted -0.1724501E-05 ( -59.12%) displ. norm : 0.0574059 α lambda -0.2708839E-05 maximum displ.: 0.0407122 α in ANC's #7, #6, #9, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 78 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0259430 Eh -16.2795 kcal/mol total RMSD : 1.1328760 a0 0.5995 Å total power (kW/mol): -0.8732486 (step) -6.6963 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 10.172 sec optimizer setup ... 0 min, 0.001 sec ( 0.008%) model hessian ... 0 min, 0.320 sec ( 3.145%) ANC generation ... 0 min, 0.027 sec ( 0.266%) coordinate transformation ... 0 min, 0.005 sec ( 0.051%) single point calculation ... 0 min, 9.760 sec ( 95.946%) optimization log ... 0 min, 0.025 sec ( 0.242%) hessian update ... 0 min, 0.004 sec ( 0.039%) rational function ... 0 min, 0.017 sec ( 0.166%) ================ final structure: ================ 99 xtb: 6.5.1 (b24c23e) N -3.44220736446853 2.48440887986466 3.89376053797958 Mo -4.41946141482670 3.37422081488897 5.29396075472362 N -5.16034347616694 2.36642214980664 6.75323708116423 C -4.32555700039396 1.66053168659905 7.70271632675925 C -2.93435640934258 1.53314170712319 7.08511588062220 N -2.62517518987676 2.77174370326683 6.35856366354854 C -1.55646521379799 2.54054560185641 5.37824363437769 C -2.15778606208635 1.86054780673640 4.15052585644511 C -2.24825717994274 3.84568662488512 7.28706060255939 C -2.50728287299090 5.18803819571371 6.60513685456338 N -3.77102895292736 5.09603432809961 5.89248699489923 H -1.48333204728383 1.99072827271664 3.28991182703920 H -2.26496285100484 0.77445556375094 4.30884981571233 H -1.15678480792190 3.51236340424534 5.06957082469861 H -0.74164700639718 1.94385967633171 5.81006494796556 H -2.55264087676061 5.98036105162439 7.36649760882973 H -1.68226958914944 5.44634462865932 5.92054515730765 H -2.89109270757112 3.78033335364590 8.16991293281940 H -1.20126679195481 3.74969075876470 7.60372738750648 H -4.72638449283284 0.65728279371129 7.91422343277990 H -4.28595801296057 2.20124715621568 8.66372853222048 H -2.95261611038779 0.71062832584632 6.36317621085917 H -2.17450781281799 1.31864791008400 7.84832838300688 C -3.99256124454096 2.12794531718393 2.60567124311673 C -4.83344489262894 0.84572656918764 2.67434347151828 C -5.47238393579219 0.53039272007184 1.31535141381445 C -4.43579233289022 0.12286433676433 0.30876255619759 N -4.03620848084438 1.05596869129236 -0.53993363973193 C -3.09256961565055 0.73100871358092 -1.42420108089910 N -2.49514977426725 -0.42030138116768 -1.56062489771742 C -2.88099424001592 -1.40870700160510 -0.71645047941186 C -2.27874617995878 -2.67458543171913 -0.82387264477294 C -2.65407454807765 -3.68748369414442 0.02293144800319 C -3.63683876026414 -3.47220006231152 0.99642695941325 C -4.24276715985304 -2.24785434941557 1.12408768760934 C -3.88071668458890 -1.18346871696337 0.27387212494472 C -4.34596969871053 6.39258663321910 5.61665993085058 C -3.70530216039022 7.11156304863634 4.41708587830898 C -3.94270611548607 6.33946277137150 3.12268814053514 C -5.37741941196339 6.37425250897775 2.67276952228587 N -6.23816106930023 7.11745124547268 3.37343165441183 C -7.51502923381671 7.07624083254772 3.02697838038244 N -8.07452804349090 6.35260744296467 2.08373573732781 C -7.22237575434509 5.61738338062343 1.30923741034426 C -7.74478417338337 4.84374389280857 0.26598675089897 C -6.90008193274894 4.09546596412351 -0.53045259964653 C -5.52453729698000 4.11172071999018 -0.31336245941045 C -4.98415463844464 4.86523624955382 0.70708581046962 C -5.81657917620359 5.62128011121144 1.55313476489684 C -6.52787122252859 2.53585861460825 7.20592033926322 C -6.73012050814369 3.93731831812795 7.80312448905014 C -8.12607522368164 4.15468188618371 8.38489693572383 C -9.21983137771404 4.47983428276827 7.40259762460153 N -8.91213420370755 4.72509923835980 6.12520753534906 C -9.90647402135814 5.07076287999633 5.30150492266656 N -11.17205247045823 5.19323831836150 5.58545805548738 C -11.53637331711044 4.93636263384078 6.87377345838717 C -12.88561279910573 5.03890204770222 7.23289684528352 C -13.27497803229937 4.79545718703489 8.53268251982915 C -12.32869715687507 4.45070812033698 9.49729678364946 C -10.99630412967126 4.34160798195577 9.17094879166530 C -10.56436492501147 4.57423976206654 7.85019349853186 H -3.19565903521358 1.99716075318573 1.85937698655371 H -4.64417424790107 2.93891328057513 2.26194489050795 H -5.61808068335750 1.00122121683796 3.42709400054968 H -4.20700859060798 0.00652965957710 2.98597121592704 H -6.20995561915929 -0.26502583360033 1.43074749541844 H -5.97723494183476 1.42443092203294 0.94466674904441 H -2.79004806576419 1.52226784529591 -2.10155089535836 H -1.52879341412504 -2.81553335601130 -1.58606610205996 H -2.19370582720956 -4.66047602033911 -0.06115838283467 H -3.92215726489822 -4.28310824196514 1.65012196855830 H -5.00556939965900 -2.09677485592521 1.87217908261058 H -5.40476780158092 6.25906324762107 5.38450204885371 H -4.26169915840204 7.04157596987966 6.50182383245363 H -2.63290008273077 7.23155539446949 4.58014271038828 H -4.15904418395525 8.09880227331406 4.33221367207923 H -3.31166862692817 6.74384442125463 2.32547502618940 H -3.65916190229204 5.28196484726613 3.27884869317830 H -8.18488937145026 7.69812991659424 3.61330209033873 H -8.81210387043416 4.85713581662694 0.10561248071808 H -7.30828590745040 3.49682779972965 -1.33087635480743 H -4.87916486961848 3.50947687513039 -0.93360733123238 H -3.91537303122723 4.88331641830669 0.85379153453275 H -6.77870511913212 1.77807328207079 7.96149244732457 H -7.20968368919291 2.41047219864999 6.35640024533348 H -6.00016761715787 4.07622068236984 8.60578736879676 H -6.52888360164739 4.67245461434971 7.01829131781347 H -8.42092368269278 3.26484502031409 8.94843211283381 H -8.08502020207156 4.98665693701498 9.09631977366416 H -9.62292364505221 5.27937587263957 4.27641813100679 H -13.59475310746911 5.31304260202154 6.46772446893506 H -14.31604352651136 4.87534707499688 8.80643317095833 H -12.64609008280132 4.26886899469885 10.51322783350160 H -10.27951200621697 4.07754394831962 9.93195064220649 N -5.91476760805657 3.82261416734485 4.54379136405953 N -7.13555630560429 4.06046838076503 4.14972398312054 H -7.76149144455839 4.33540909569142 4.92936324880379 H -7.22034727991386 4.63237860092615 3.31992034832828 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9254 N1-C8=1.4508 N1-C24=1.4454 Mo2-N1=1.9254 Mo2-N3=1.9220 Mo2-N6=2.1716 Mo2-N11=1.9348 Mo2-N96=1.7320 N3-Mo2=1.9220 N3-C4=1.4480 N3-C50=1.4504 C4-N3=1.4480 C4-C5=1.5274 C4-H20=1.1009 C4-H21=1.1034 C5-C4=1.5274 C5-N6=1.4689 C5-H22=1.0946 C5-H23=1.0981 N6-Mo2=2.1716 N6-C5=1.4689 N6-C7=1.4685 N6-C9=1.4689 C7-N6=1.4685 C7-C8=1.5269 C7-H14=1.0952 C7-H15=1.0984 C8-N1=1.4508 C8-C7=1.5269 C8-H12=1.1011 C8-H13=1.1028 C9-N6=1.4689 C9-C10=1.5278 C9-H18=1.0940 C9-H19=1.0980 C10-C9=1.5278 C10-N11=1.4538 C10-H16=1.0998 C10-H17=1.1027 N11-Mo2=1.9348 N11-C10=1.4538 N11-C37=1.4449 H12-C8=1.1011 H13-C8=1.1028 H14-C7=1.0952 H15-C7=1.0984 H16-C10=1.0998 H17-C10=1.1027 H18-C9=1.0940 H19-C9=1.0980 H20-C4=1.1009 H21-C4=1.1034 H22-C5=1.0946 H23-C5=1.0981 C24-N1=1.4454 C24-C25=1.5349 C24-H63=1.0996 C24-H64=1.0956 C25-C24=1.5349 C25-C26=1.5345 C25-H65=1.0984 C25-H66=1.0926 C26-C25=1.5345 C26-C27=1.5013 C26-H67=1.0909 C26-H68=1.0916 C27-C26=1.5013 C27-N28=1.3231 C27-C36=1.4198 N28-C27=1.3231 N28-C29=1.3334 C29-N28=1.3334 C29-N30=1.3042 C29-H69=1.0846 N30-C29=1.3042 N30-C31=1.3559 C31-N30=1.3559 C31-C32=1.4059 C31-C36=1.4251 C32-C31=1.4059 C32-C33=1.3726 C32-H70=1.0785 C33-C32=1.3726 C33-C34=1.4000 C33-H71=1.0797 C34-C33=1.4000 C34-C35=1.3720 C34-H72=1.0800 C35-C34=1.3720 C35-C36=1.4096 C35-H73=1.0790 C36-C27=1.4198 C36-C31=1.4251 C36-C35=1.4096 C37-N11=1.4449 C37-C38=1.5383 C37-H74=1.0921 C37-H75=1.1008 C38-C37=1.5383 C38-C39=1.5258 C38-H76=1.0913 C38-H77=1.0898 C39-C38=1.5258 C39-C40=1.5040 C39-H78=1.0942 C39-H79=1.1059 C40-C39=1.5040 C40-N41=1.3357 C40-C49=1.4189 N41-C40=1.3357 N41-C42=1.3237 C42-N41=1.3237 C42-N43=1.3139 C42-H80=1.0859 N43-C42=1.3139 N43-C44=1.3662 C44-N43=1.3662 C44-C45=1.3999 C44-C49=1.4268 C45-C44=1.3999 C45-C46=1.3812 C45-H81=1.0794 C46-C45=1.3812 C46-C47=1.3927 C46-H82=1.0797 C47-C46=1.3927 C47-C48=1.3788 C47-H83=1.0788 C48-C47=1.3788 C48-C49=1.4072 C48-H84=1.0790 C49-C40=1.4189 C49-C44=1.4268 C49-C48=1.4072 C50-N3=1.4504 C50-C51=1.5368 C50-H85=1.0991 C50-H86=1.0965 C51-C50=1.5368 C51-C52=1.5279 C51-H87=1.0938 C51-H88=1.0940 C52-C51=1.5279 C52-C53=1.5056 C52-H89=1.0938 C52-H90=1.0954 C53-C52=1.5056 C53-N54=1.3366 C53-C62=1.4202 N54-C53=1.3366 N54-C55=1.3367 C55-N54=1.3367 C55-N56=1.3028 C55-H91=1.0838 N56-C55=1.3028 N56-C57=1.3633 C57-N56=1.3633 C57-C58=1.4000 C57-C62=1.4245 C58-C57=1.4000 C58-C59=1.3785 C58-H92=1.0787 C59-C58=1.3785 C59-C60=1.3946 C59-H93=1.0794 C60-C59=1.3946 C60-C61=1.3761 C60-H94=1.0798 C61-C60=1.3761 C61-C62=1.4089 C61-H95=1.0783 C62-C53=1.4202 C62-C57=1.4245 C62-C61=1.4089 H63-C24=1.0996 H64-C24=1.0956 H65-C25=1.0984 H66-C25=1.0926 H67-C26=1.0909 H68-C26=1.0916 H69-C29=1.0846 H70-C32=1.0785 H71-C33=1.0797 H72-C34=1.0800 H73-C35=1.0790 H74-C37=1.0921 H75-C37=1.1008 H76-C38=1.0913 H77-C38=1.0898 H78-C39=1.0942 H79-C39=1.1059 H80-C42=1.0859 H81-C45=1.0794 H82-C46=1.0797 H83-C47=1.0788 H84-C48=1.0790 H85-C50=1.0991 H86-C50=1.0965 H87-C51=1.0938 H88-C51=1.0940 H89-C52=1.0938 H90-C52=1.0954 H91-C55=1.0838 H92-C58=1.0787 H93-C59=1.0794 H94-C60=1.0798 H95-C61=1.0783 N96-Mo2=1.7320 N96-N97=1.3047 N97-N96=1.3047 N97-H98=1.0369 N97-H99=1.0114 H98-N97=1.0369 H99-N97=1.0114 C H Rav=1.0913 sigma=0.0086 Rmin=1.0783 Rmax=1.1059 45 C C Rav=1.4456 sigma=0.0616 Rmin=1.3720 Rmax=1.5383 33 N H Rav=1.0241 sigma=0.0128 Rmin=1.0114 Rmax=1.0369 2 N C Rav=1.3855 sigma=0.0628 Rmin=1.3028 Rmax=1.4689 21 N N Rav=1.3047 sigma=0.0000 Rmin=1.3047 Rmax=1.3047 1 Mo N Rav=1.9372 sigma=0.1396 Rmin=1.7320 Rmax=2.1716 5 selected bond angles (degree) -------------------- C8-N1-Mo2=121.29 C24-N1-Mo2=124.67 C24-N1-C8=112.88 N3-Mo2-N1=120.36 N6-Mo2-N1= 78.98 N6-Mo2-N3= 78.51 N11-Mo2-N1=117.78 N11-Mo2-N3=111.16 N11-Mo2-N6= 79.53 N96-Mo2-N1=104.06 N96-Mo2-N3= 97.57 N96-Mo2-N6=175.96 N96-Mo2-N11=101.12 C4-N3-Mo2=122.09 C50-N3-Mo2=122.63 C50-N3-C4=113.32 C5-C4-N3=107.49 H20-C4-N3=111.12 H20-C4-C5=109.47 H21-C4-N3=110.66 H21-C4-C5=111.12 H21-C4-H20=107.00 N6-C5-C4=108.75 H22-C5-C4=108.31 H22-C5-N6=108.11 H23-C5-C4=111.44 H23-C5-N6=111.27 H23-C5-H22=108.86 C5-N6-Mo2=107.61 C7-N6-Mo2=108.52 C7-N6-C5=110.52 C9-N6-Mo2=108.61 C9-N6-C5=110.97 C9-N6-C7=110.51 C8-C7-N6=108.68 H14-C7-N6=108.30 H14-C7-C8=108.20 H15-C7-N6=111.28 H15-C7-C8=111.49 H15-C7-H14=108.79 C7-C8-N1=107.43 H12-C8-N1=110.68 H12-C8-C7=109.55 H13-C8-N1=111.28 H13-C8-C7=111.19 H13-C8-H12=106.75 C10-C9-N6=108.47 H18-C9-N6=108.40 H18-C9-C10=108.24 H19-C9-N6=111.29 H19-C9-C10=111.54 H19-C9-H18=108.80 N11-C10-C9=108.09 H16-C10-C9=109.33 H16-C10-N11=110.43 H17-C10-C9=110.86 H17-C10-N11=111.15 H17-C10-H16=106.97 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=292.41 N3-Mo2-N1-C24= 99.16 N6-Mo2-N1-C8= 1.97 N6-Mo2-N1-C24=168.73 N11-Mo2-N1-C8= 73.80 N11-Mo2-N1-C24=240.56 N96-Mo2-N1-C8=184.70 N96-Mo2-N1-C24=351.46 C4-N3-Mo2-N1= 64.95 C4-N3-Mo2-N6=355.13 C4-N3-Mo2-N11=281.24 C4-N3-Mo2-N96=176.16 C50-N3-Mo2-N1=227.93 C50-N3-Mo2-N6=158.11 C50-N3-Mo2-N11= 84.22 C50-N3-Mo2-N96=339.14 C5-C4-N3-Mo2=343.33 C5-C4-N3-C50=178.90 H20-C4-N3-Mo2=223.56 H20-C4-N3-C50= 59.14 H21-C4-N3-Mo2=104.84 H21-C4-N3-C50=300.41 N6-C5-C4-N3= 38.10 N6-C5-C4-H20=158.91 N6-C5-C4-H21=276.88 H22-C5-C4-N3=280.84 H22-C5-C4-H20= 41.64 H22-C5-C4-H21=159.61 H23-C5-C4-N3=161.12 H23-C5-C4-H20=281.93 H23-C5-C4-H21= 39.90 C5-N6-Mo2-N1=261.73 C5-N6-Mo2-N3= 26.13 C5-N6-Mo2-N11=140.47 C5-N6-Mo2-N96= 40.74 C7-N6-Mo2-N1= 21.35 C7-N6-Mo2-N3=145.75 C7-N6-Mo2-N11=260.09 C7-N6-Mo2-N96=160.36 C9-N6-Mo2-N1=141.53 C9-N6-Mo2-N3=265.93 C9-N6-Mo2-N11= 20.27 C9-N6-Mo2-N96=280.54 Mo2-N6-C5-C4=318.38 Mo2-N6-C5-H22= 75.77 Mo2-N6-C5-H23=195.26 C7-N6-C5-C4=200.03 C7-N6-C5-H22=317.43 C7-N6-C5-H23= 76.92 C9-N6-C5-C4= 77.07 C9-N6-C5-H22=194.46 C9-N6-C5-H23=313.95 C8-C7-N6-Mo2=320.97 C8-C7-N6-C5= 78.76 C8-C7-N6-C9=201.99 H14-C7-N6-Mo2= 78.30 H14-C7-N6-C5=196.08 H14-C7-N6-C9=319.31 H15-C7-N6-Mo2=197.83 H15-C7-N6-C5=315.61 H15-C7-N6-C9= 78.85 C7-C8-N1-Mo2=336.23 C7-C8-N1-C24=168.03 H12-C8-N1-Mo2=216.68 H12-C8-N1-C24= 48.48 H13-C8-N1-Mo2= 98.15 H13-C8-N1-C24=289.96 N1-C8-C7-N6= 40.26 N1-C8-C7-H14=282.87 N1-C8-C7-H15=163.28 H12-C8-C7-N6=160.54 H12-C8-C7-H14= 43.14 H12-C8-C7-H15=283.55 H13-C8-C7-N6=278.28 H13-C8-C7-H14=160.89 H13-C8-C7-H15= 41.30 C10-C9-N6-Mo2=321.52 C10-C9-N6-C5=203.43 C10-C9-N6-C7= 80.46 H18-C9-N6-Mo2= 78.84 H18-C9-N6-C5=320.75 H18-C9-N6-C7=197.78 H19-C9-N6-Mo2=198.46 H19-C9-N6-C5= 80.37 H19-C9-N6-C7=317.39 N11-C10-C9-N6= 41.27 N11-C10-C9-H18=283.86 N11-C10-C9-H19=164.19 H16-C10-C9-N6=161.53 H16-C10-C9-H18= 44.11 H16-C10-C9-H19=284.44 H17-C10-C9-N6=279.22 H17-C10-C9-H18=161.80 H17-C10-C9-H19= 42.13 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 261 : : # atomic orbitals 260 : : # shells 152 : : # electrons 269 : : 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 -146.9579652 -0.146958E+03 0.702E-05 0.01 0.0 T 2 -146.9579652 0.406304E-07 0.475E-04 0.01 21.2 T 3 -146.9579652 -0.382457E-07 0.145E-04 0.01 69.1 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7240278 -19.7018 ... ... ... ... 129 2.0000 -0.3931684 -10.6987 130 2.0000 -0.3780067 -10.2861 131 2.0000 -0.3750910 -10.2067 132 2.0000 -0.3738525 -10.1730 133 2.0000 -0.3706135 -10.0849 134 2.0000 -0.3654217 -9.9436 135 0.4513 -0.2952298 -8.0336 (HOMO) 136 0.3649 -0.2948891 -8.0243 (LUMO) 137 0.1839 -0.2939997 -8.0001 138 -0.2728161 -7.4237 139 -0.2637048 -7.1758 140 -0.2573721 -7.0035 ... ... ... 260 1.6573251 45.0981 ------------------------------------------------------------- HL-Gap 0.0003407 Eh 0.0093 eV Fermi-level -0.3128707 Eh -8.5136 eV SCC (total) 0 d, 0 h, 0 min, 0.069 sec SCC setup ... 0 min, 0.002 sec ( 2.367%) Dispersion ... 0 min, 0.002 sec ( 2.270%) classical contributions ... 0 min, 0.000 sec ( 0.188%) integral evaluation ... 0 min, 0.007 sec ( 10.269%) iterations ... 0 min, 0.025 sec ( 36.697%) molecular gradient ... 0 min, 0.033 sec ( 46.913%) printout ... 0 min, 0.001 sec ( 1.258%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -144.842247199400 Eh :: :: total w/o Gsasa/hb -144.796558527805 Eh :: :: gradient norm 0.000290435785 Eh/a0 :: :: HOMO-LUMO gap 0.009270966155 eV :: ::.................................................:: :: SCC energy -146.957965240837 Eh :: :: -> isotropic ES 0.172629324051 Eh :: :: -> anisotropic ES 0.022948060293 Eh :: :: -> anisotropic XC 0.108303916625 Eh :: :: -> dispersion -0.144383350338 Eh :: :: -> Gsolv -0.093999906849 Eh :: :: -> Gelec -0.048311235254 Eh :: :: -> Gsasa -0.050212551467 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.109934846635 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000052 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00029 estimated CPU time 50.72 min estimated wall time 4.23 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 5.34 9.27 14.39 15.14 18.00 22.70 eigval : 29.06 34.28 38.88 40.54 43.39 57.47 eigval : 68.84 76.02 79.31 87.53 94.98 100.72 eigval : 108.30 123.65 133.10 149.14 156.04 164.20 eigval : 166.63 172.30 175.50 185.96 187.36 195.58 eigval : 202.59 206.33 214.20 219.69 224.64 229.97 eigval : 238.58 254.56 259.77 279.87 284.94 291.95 eigval : 297.36 305.96 332.86 334.58 351.65 357.07 eigval : 359.99 362.07 371.81 389.77 402.76 418.87 eigval : 423.46 428.50 430.41 435.44 438.37 441.30 eigval : 446.13 448.60 459.86 470.90 477.40 484.17 eigval : 490.96 494.32 498.49 500.31 507.18 510.74 eigval : 511.16 520.42 536.63 540.90 548.13 568.05 eigval : 572.84 575.64 594.65 596.26 605.05 625.50 eigval : 633.99 649.48 674.47 715.80 720.83 722.49 eigval : 728.76 731.09 751.70 751.88 753.13 763.06 eigval : 794.25 800.74 802.55 804.65 809.12 813.30 eigval : 820.74 836.72 844.94 849.22 861.73 862.04 eigval : 862.27 870.30 877.60 878.12 879.45 881.33 eigval : 885.73 891.35 892.65 896.41 896.51 903.79 eigval : 909.62 911.89 914.10 922.52 936.63 968.58 eigval : 972.83 975.51 992.29 995.98 1008.76 1020.48 eigval : 1021.56 1026.90 1037.60 1039.37 1055.69 1060.69 eigval : 1068.51 1072.08 1074.95 1076.50 1077.02 1079.91 eigval : 1084.83 1091.30 1100.75 1107.63 1108.97 1114.67 eigval : 1123.93 1133.62 1135.45 1138.89 1140.52 1141.84 eigval : 1143.89 1145.74 1161.04 1165.32 1176.87 1177.68 eigval : 1179.78 1181.00 1184.99 1189.05 1193.79 1197.62 eigval : 1200.93 1202.99 1206.92 1212.09 1215.33 1232.88 eigval : 1234.98 1236.66 1236.92 1237.78 1240.54 1243.54 eigval : 1250.20 1255.41 1259.15 1265.80 1273.22 1281.91 eigval : 1285.79 1290.30 1292.67 1300.53 1310.32 1314.76 eigval : 1317.03 1320.47 1323.08 1325.40 1326.60 1329.51 eigval : 1333.71 1335.55 1339.34 1341.59 1344.16 1344.69 eigval : 1347.21 1349.63 1353.84 1354.83 1356.45 1356.51 eigval : 1364.17 1375.96 1406.53 1413.28 1417.66 1419.56 eigval : 1423.75 1429.62 1431.34 1444.59 1446.19 1451.14 eigval : 1454.31 1456.36 1457.48 1457.83 1459.16 1462.97 eigval : 1466.67 1467.35 1477.25 1482.40 1490.01 1492.46 eigval : 1493.67 1495.86 1504.76 1511.58 1524.45 1526.70 eigval : 1539.20 1556.60 1569.49 1581.21 2795.20 2816.05 eigval : 2820.24 2823.61 2855.63 2870.02 2870.99 2880.44 eigval : 2882.77 2884.71 2889.87 2896.45 2904.87 2906.31 eigval : 2909.07 2913.20 2924.92 2925.44 2939.96 2947.61 eigval : 2949.12 2954.89 2956.20 2960.25 2962.18 2967.67 eigval : 2969.99 2982.83 2984.56 2993.48 3001.88 3007.39 eigval : 3026.34 3032.05 3078.75 3080.87 3082.50 3086.29 eigval : 3088.02 3089.55 3093.93 3095.01 3100.76 3104.65 eigval : 3105.53 3105.99 3381.00 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7240279 -19.7018 ... ... ... ... 123 2.0000 -0.4076757 -11.0934 124 2.0000 -0.4065773 -11.0635 125 2.0000 -0.4057012 -11.0397 126 2.0000 -0.4048324 -11.0161 127 2.0000 -0.4041212 -10.9967 128 2.0000 -0.3975720 -10.8185 129 2.0000 -0.3931682 -10.6987 130 2.0000 -0.3780063 -10.2861 131 2.0000 -0.3750910 -10.2067 132 2.0000 -0.3738526 -10.1730 133 2.0000 -0.3706135 -10.0849 134 2.0000 -0.3654215 -9.9436 135 0.4513 -0.2952299 -8.0336 (HOMO) 136 0.3648 -0.2948885 -8.0243 (LUMO) 137 0.1839 -0.2939997 -8.0001 138 -0.2728159 -7.4237 139 -0.2637046 -7.1758 140 -0.2573715 -7.0034 141 -0.2565061 -6.9799 142 -0.2560273 -6.9669 143 -0.2190244 -5.9600 144 -0.2174276 -5.9165 145 -0.2159495 -5.8763 146 -0.2024656 -5.5094 ... ... ... 260 1.6573253 45.0981 ------------------------------------------------------------- HL-Gap 0.0003414 Eh 0.0093 eV Fermi-level -0.3128706 Eh -8.5136 eV # Z covCN q C6AA α(0) 1 7 N 2.677 -0.271 27.005 7.718 2 42 Mo 5.107 0.510 363.427 39.209 3 7 N 2.678 -0.257 26.659 7.668 4 6 C 3.848 0.010 20.370 6.420 5 6 C 3.858 -0.014 20.794 6.485 6 7 N 3.552 -0.114 23.487 7.198 7 6 C 3.849 -0.013 20.765 6.482 8 6 C 3.853 0.016 20.270 6.403 9 6 C 3.846 -0.016 20.827 6.492 10 6 C 3.860 0.007 20.422 6.427 11 7 N 2.675 -0.255 26.630 7.664 12 1 H 0.923 0.051 2.314 2.379 13 1 H 0.923 0.045 2.389 2.417 14 1 H 0.924 0.082 1.963 2.191 15 1 H 0.923 0.074 2.046 2.237 16 1 H 0.923 0.061 2.191 2.315 17 1 H 0.923 0.052 2.300 2.372 18 1 H 0.924 0.082 1.955 2.187 19 1 H 0.923 0.075 2.029 2.228 20 1 H 0.923 0.058 2.224 2.332 21 1 H 0.923 0.053 2.289 2.366 22 1 H 0.924 0.080 1.975 2.198 23 1 H 0.923 0.076 2.023 2.224 24 6 C 3.825 0.016 20.282 6.408 25 6 C 3.802 -0.059 21.635 6.622 26 6 C 3.809 -0.074 21.900 6.661 27 6 C 2.959 0.103 25.723 8.319 28 7 N 1.837 -0.302 28.685 7.937 29 6 C 2.896 0.151 24.719 8.152 30 7 N 1.837 -0.294 28.474 7.908 31 6 C 2.989 0.100 25.785 8.330 32 6 C 2.918 -0.049 29.205 8.862 33 6 C 2.916 -0.027 28.688 8.783 34 6 C 2.915 -0.032 28.799 8.800 35 6 C 2.914 -0.046 29.130 8.850 36 6 C 2.976 -0.025 28.619 8.775 37 6 C 3.804 -0.002 20.614 6.464 38 6 C 3.802 -0.070 21.839 6.653 39 6 C 3.806 -0.073 21.897 6.662 40 6 C 2.955 0.102 25.743 8.322 41 7 N 1.834 -0.334 29.505 8.049 42 6 C 2.887 0.166 24.415 8.101 43 7 N 1.835 -0.375 30.645 8.204 44 6 C 2.981 0.103 25.716 8.318 45 6 C 2.918 -0.072 29.783 8.949 46 6 C 2.916 -0.040 28.983 8.828 47 6 C 2.914 -0.039 28.979 8.827 48 6 C 2.915 -0.065 29.628 8.926 49 6 C 2.974 -0.030 28.738 8.793 50 6 C 3.839 0.007 20.428 6.430 51 6 C 3.801 -0.073 21.892 6.662 52 6 C 3.805 -0.078 21.994 6.676 53 6 C 2.946 0.088 26.043 8.370 54 7 N 1.838 -0.335 29.550 8.056 55 6 C 2.884 0.146 24.827 8.169 56 7 N 1.836 -0.332 29.475 8.045 57 6 C 2.984 0.101 25.758 8.325 58 6 C 2.919 -0.057 29.420 8.895 59 6 C 2.916 -0.033 28.825 8.804 60 6 C 2.915 -0.035 28.861 8.810 61 6 C 2.915 -0.056 29.395 8.891 62 6 C 2.975 -0.029 28.714 8.790 63 1 H 0.923 0.037 2.496 2.471 64 1 H 0.924 0.052 2.291 2.367 65 1 H 0.923 0.049 2.334 2.389 66 1 H 0.924 0.052 2.298 2.371 67 1 H 0.924 0.054 2.275 2.359 68 1 H 0.924 0.047 2.363 2.404 69 1 H 0.925 0.022 2.707 2.573 70 1 H 0.926 0.052 2.289 2.366 71 1 H 0.926 0.050 2.320 2.382 72 1 H 0.926 0.047 2.357 2.401 73 1 H 0.926 0.038 2.469 2.457 74 1 H 0.924 0.075 2.028 2.227 75 1 H 0.923 0.039 2.467 2.456 76 1 H 0.924 0.054 2.265 2.353 77 1 H 0.925 0.060 2.199 2.319 78 1 H 0.924 0.057 2.229 2.335 79 1 H 0.922 0.069 2.097 2.265 80 1 H 0.925 -0.004 3.123 2.764 81 1 H 0.926 0.028 2.611 2.527 82 1 H 0.926 0.037 2.493 2.469 83 1 H 0.926 0.052 2.300 2.372 84 1 H 0.926 0.030 2.587 2.515 85 1 H 0.923 0.045 2.379 2.412 86 1 H 0.924 0.056 2.252 2.347 87 1 H 0.924 0.057 2.234 2.337 88 1 H 0.924 0.070 2.084 2.258 89 1 H 0.924 0.061 2.187 2.313 90 1 H 0.924 0.062 2.172 2.305 91 1 H 0.925 0.021 2.725 2.581 92 1 H 0.926 0.041 2.431 2.438 93 1 H 0.926 0.046 2.367 2.406 94 1 H 0.926 0.047 2.357 2.401 95 1 H 0.926 0.038 2.472 2.459 96 7 N 1.837 -0.223 26.706 7.658 97 7 N 2.734 -0.301 27.755 7.825 98 1 H 0.863 0.291 0.739 1.347 99 1 H 0.860 0.254 0.868 1.459 Mol. C6AA /au·bohr⁶ : 120227.894133 Mol. C8AA /au·bohr⁸ : 3200463.141166 Mol. α(0) /au : 547.723617 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 3.334 -- 2 Mo 1.079 24 C 1.003 8 C 0.999 2 42 Mo 7.157 -- 96 N 2.006 11 N 1.100 3 N 1.100 1 N 1.079 6 N 0.399 97 N 0.323 3 7 N 3.349 -- 2 Mo 1.100 4 C 1.001 50 C 0.998 4 6 C 3.986 -- 3 N 1.001 5 C 0.990 20 H 0.956 21 H 0.946 5 6 C 3.968 -- 4 C 0.990 6 N 0.969 23 H 0.963 22 H 0.947 6 7 N 3.454 -- 7 C 0.970 5 C 0.969 9 C 0.967 2 Mo 0.399 7 6 C 3.969 -- 8 C 0.990 6 N 0.970 15 H 0.963 14 H 0.947 8 6 C 3.986 -- 1 N 0.999 7 C 0.990 12 H 0.957 13 H 0.947 9 6 C 3.967 -- 10 C 0.989 6 N 0.967 19 H 0.963 18 H 0.948 10 6 C 3.984 -- 11 N 0.995 9 C 0.989 16 H 0.957 17 H 0.944 11 7 N 3.357 -- 2 Mo 1.100 37 C 1.006 10 C 0.995 12 1 H 0.996 -- 8 C 0.957 13 1 H 0.996 -- 8 C 0.947 14 1 H 0.993 -- 7 C 0.947 15 1 H 0.994 -- 7 C 0.963 16 1 H 0.996 -- 10 C 0.957 17 1 H 0.996 -- 10 C 0.944 18 1 H 0.993 -- 9 C 0.948 19 1 H 0.993 -- 9 C 0.963 20 1 H 0.996 -- 4 C 0.956 21 1 H 0.996 -- 4 C 0.946 22 1 H 0.993 -- 5 C 0.947 23 1 H 0.993 -- 5 C 0.963 24 6 C 3.984 -- 1 N 1.003 25 C 0.984 63 H 0.960 64 H 0.933 25 6 C 3.987 -- 26 C 0.984 24 C 0.984 66 H 0.971 65 H 0.947 26 6 C 3.994 -- 27 C 1.011 25 C 0.984 68 H 0.971 67 H 0.963 27 6 C 3.882 -- 28 N 1.446 36 C 1.252 26 C 1.011 28 7 N 3.017 -- 27 C 1.446 29 C 1.343 29 6 C 3.954 -- 30 N 1.514 28 N 1.343 69 H 0.957 30 7 N 2.993 -- 29 C 1.514 31 C 1.259 31 6 C 3.971 -- 32 C 1.289 30 N 1.259 36 C 1.237 32 6 C 3.952 -- 33 C 1.520 31 C 1.289 70 H 0.967 35 C 0.106 33 6 C 3.960 -- 32 C 1.520 34 C 1.343 71 H 0.969 34 6 C 3.977 -- 35 C 1.528 33 C 1.343 72 H 0.970 35 6 C 3.944 -- 34 C 1.528 36 C 1.284 73 H 0.965 32 C 0.106 36 6 C 3.989 -- 35 C 1.284 27 C 1.252 31 C 1.237 37 6 C 3.983 -- 11 N 1.006 38 C 0.983 75 H 0.959 74 H 0.932 38 6 C 3.991 -- 39 C 1.008 37 C 0.983 76 H 0.971 77 H 0.971 39 6 C 3.994 -- 40 C 1.009 38 C 1.008 78 H 0.955 79 H 0.901 40 6 C 3.783 -- 41 N 1.377 49 C 1.247 39 C 1.009 41 7 N 2.989 -- 42 C 1.382 40 C 1.377 42 6 C 3.933 -- 43 N 1.459 41 N 1.382 80 H 0.956 43 7 N 2.902 -- 42 C 1.459 44 C 1.225 44 6 C 3.962 -- 45 C 1.319 49 C 1.228 43 N 1.225 45 6 C 3.913 -- 46 C 1.463 44 C 1.319 81 H 0.970 46 6 C 3.927 -- 45 C 1.463 47 C 1.380 82 H 0.971 47 6 C 3.964 -- 48 C 1.481 46 C 1.380 83 H 0.967 48 6 C 3.891 -- 47 C 1.481 49 C 1.289 84 H 0.965 49 6 C 3.989 -- 48 C 1.289 40 C 1.247 44 C 1.228 50 6 C 3.984 -- 3 N 0.998 51 C 0.983 85 H 0.964 86 H 0.941 51 6 C 3.991 -- 52 C 1.006 50 C 0.983 87 H 0.966 88 H 0.937 52 6 C 3.994 -- 53 C 1.012 51 C 1.006 89 H 0.956 90 H 0.952 53 6 C 3.793 -- 54 N 1.378 62 C 1.253 52 C 1.012 54 7 N 3.059 -- 53 C 1.378 55 C 1.339 55 6 C 3.947 -- 56 N 1.513 54 N 1.339 91 H 0.954 56 7 N 2.940 -- 55 C 1.513 57 C 1.227 57 6 C 3.958 -- 58 C 1.317 62 C 1.235 56 N 1.227 58 6 C 3.929 -- 59 C 1.478 57 C 1.317 92 H 0.969 59 6 C 3.933 -- 58 C 1.478 60 C 1.368 93 H 0.970 60 6 C 3.969 -- 61 C 1.500 59 C 1.368 94 H 0.970 61 6 C 3.904 -- 60 C 1.500 62 C 1.289 95 H 0.966 62 6 C 3.988 -- 61 C 1.289 53 C 1.253 57 C 1.235 63 1 H 0.998 -- 24 C 0.960 64 1 H 0.996 -- 24 C 0.933 65 1 H 0.996 -- 25 C 0.947 66 1 H 0.997 -- 25 C 0.971 67 1 H 0.994 -- 26 C 0.963 68 1 H 0.997 -- 26 C 0.971 69 1 H 0.999 -- 29 C 0.957 70 1 H 0.997 -- 32 C 0.967 71 1 H 0.997 -- 33 C 0.969 72 1 H 0.997 -- 34 C 0.970 73 1 H 0.998 -- 35 C 0.965 74 1 H 0.993 -- 37 C 0.932 75 1 H 0.998 -- 37 C 0.959 76 1 H 0.996 -- 38 C 0.971 77 1 H 0.996 -- 38 C 0.971 78 1 H 0.989 -- 39 C 0.955 79 1 H 0.987 -- 39 C 0.901 80 1 H 0.999 -- 42 C 0.956 81 1 H 0.999 -- 45 C 0.970 82 1 H 0.998 -- 46 C 0.971 83 1 H 0.997 -- 47 C 0.967 84 1 H 0.999 -- 48 C 0.965 85 1 H 0.997 -- 50 C 0.964 86 1 H 0.996 -- 50 C 0.941 87 1 H 0.996 -- 51 C 0.966 88 1 H 0.994 -- 51 C 0.937 89 1 H 0.989 -- 52 C 0.956 90 1 H 0.987 -- 52 C 0.952 91 1 H 0.999 -- 55 C 0.954 92 1 H 0.998 -- 58 C 0.969 93 1 H 0.997 -- 59 C 0.970 94 1 H 0.997 -- 60 C 0.970 95 1 H 0.999 -- 61 C 0.966 96 7 N 3.428 -- 2 Mo 2.006 97 N 1.234 97 7 N 3.291 -- 96 N 1.234 99 H 0.863 98 H 0.782 2 Mo 0.323 98 1 H 0.914 -- 97 N 0.782 99 1 H 0.934 -- 97 N 0.863 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 5.792 -2.695 5.873 full: 6.133 -3.073 6.174 23.457 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -150.470 122.590 -20.655 3.279 15.944 171.125 q+dip: -158.052 131.252 -25.568 1.321 12.091 183.621 full: -160.333 133.503 -22.657 3.951 11.911 182.990 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 779.8321424 center of mass at/Å : -5.6816743 3.2085409 4.1045829 moments of inertia/u·Å² : 0.7037176E+04 0.1502251E+05 0.1596936E+05 rotational constants/cm⁻¹ : 0.2395511E-02 0.1122158E-02 0.1055624E-02 * 103 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9254485 2 42 Mo 3 7 N 1.9219918 3 7 N 4 6 C 1.4479852 4 6 C 5 6 C 1.5274482 5 6 C 6 7 N 1.4688793 6 7 N 7 6 C 1.4685440 1 7 N 8 6 C 1.4508169 7 6 C 8 6 C 1.5268514 6 7 N 9 6 C 1.4688525 9 6 C 10 6 C 1.5277508 2 42 Mo 11 7 N 1.9347715 (max) 10 6 C 11 7 N 1.4537500 8 6 C 12 1 H 1.1011321 8 6 C 13 1 H 1.1027919 7 6 C 14 1 H 1.0951956 7 6 C 15 1 H 1.0983773 10 6 C 16 1 H 1.0997742 10 6 C 17 1 H 1.1027398 9 6 C 18 1 H 1.0940462 9 6 C 19 1 H 1.0980356 4 6 C 20 1 H 1.1008663 4 6 C 21 1 H 1.1033975 5 6 C 22 1 H 1.0945587 5 6 C 23 1 H 1.0981216 1 7 N 24 6 C 1.4453823 24 6 C 25 6 C 1.5348897 25 6 C 26 6 C 1.5344505 27 6 C 28 7 N 1.3231162 28 7 N 29 6 C 1.3334101 29 6 C 30 7 N 1.3042382 30 7 N 31 6 C 1.3558954 31 6 C 32 6 C 1.4059484 32 6 C 33 6 C 1.3725567 33 6 C 34 6 C 1.3999523 34 6 C 35 6 C 1.3720311 27 6 C 36 6 C 1.4198002 31 6 C 36 6 C 1.4251023 35 6 C 36 6 C 1.4095617 11 7 N 37 6 C 1.4448826 37 6 C 38 6 C 1.5382979 38 6 C 39 6 C 1.5257672 40 6 C 41 7 N 1.3357201 41 7 N 42 6 C 1.3236770 42 6 C 43 7 N 1.3139221 43 7 N 44 6 C 1.3662232 44 6 C 45 6 C 1.3999289 45 6 C 46 6 C 1.3812160 46 6 C 47 6 C 1.3926650 47 6 C 48 6 C 1.3788089 40 6 C 49 6 C 1.4189472 44 6 C 49 6 C 1.4268025 48 6 C 49 6 C 1.4072427 3 7 N 50 6 C 1.4504356 50 6 C 51 6 C 1.5367652 51 6 C 52 6 C 1.5278731 53 6 C 54 7 N 1.3366219 54 7 N 55 6 C 1.3366680 55 6 C 56 7 N 1.3028119 56 7 N 57 6 C 1.3632578 57 6 C 58 6 C 1.3999755 58 6 C 59 6 C 1.3785187 59 6 C 60 6 C 1.3945539 60 6 C 61 6 C 1.3761095 53 6 C 62 6 C 1.4202202 57 6 C 62 6 C 1.4245455 61 6 C 62 6 C 1.4089301 24 6 C 63 1 H 1.0995968 24 6 C 64 1 H 1.0956352 25 6 C 65 1 H 1.0983922 25 6 C 66 1 H 1.0926051 26 6 C 67 1 H 1.0908800 26 6 C 68 1 H 1.0915980 29 6 C 69 1 H 1.0846259 32 6 C 70 1 H 1.0785335 33 6 C 71 1 H 1.0796873 34 6 C 72 1 H 1.0799519 35 6 C 73 1 H 1.0790427 37 6 C 74 1 H 1.0921444 37 6 C 75 1 H 1.1008197 38 6 C 76 1 H 1.0913442 38 6 C 77 1 H 1.0898287 39 6 C 78 1 H 1.0942037 39 6 C 79 1 H 1.1059320 42 6 C 80 1 H 1.0859256 45 6 C 81 1 H 1.0793845 46 6 C 82 1 H 1.0796650 47 6 C 83 1 H 1.0788453 48 6 C 84 1 H 1.0789550 50 6 C 85 1 H 1.0991113 50 6 C 86 1 H 1.0964828 51 6 C 87 1 H 1.0937975 51 6 C 88 1 H 1.0940224 52 6 C 89 1 H 1.0937629 52 6 C 90 1 H 1.0954409 55 6 C 91 1 H 1.0838466 58 6 C 92 1 H 1.0786668 59 6 C 93 1 H 1.0794162 60 6 C 94 1 H 1.0797777 61 6 C 95 1 H 1.0782601 2 42 Mo 96 7 N 1.7319792 96 7 N 97 7 N 1.3046797 97 7 N 98 1 H 1.0369305 97 7 N 99 1 H 1.0113580 (min) * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 45 1.0913160 1.1059320 1.0782601 6 C 6 C 30 1.4397837 1.5382979 1.3720311 1 H 7 N 2 1.0241442 1.0369305 1.0113580 6 C 7 N 21 1.3854805 1.4688793 1.3028119 7 N 7 N 1 1.3046797 1.3046797 1.3046797 7 N 42 Mo 4 1.8785478 1.9347715 1.7319792 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 5.34 9.27 14.39 15.14 18.00 22.70 eigval : 29.06 34.28 38.88 40.54 43.39 57.47 eigval : 68.84 76.02 79.31 87.53 94.98 100.72 eigval : 108.30 123.65 133.10 149.14 156.04 164.20 eigval : 166.63 172.30 175.50 185.96 187.36 195.58 eigval : 202.59 206.33 214.20 219.69 224.64 229.97 eigval : 238.58 254.56 259.77 279.87 284.94 291.95 eigval : 297.36 305.96 332.86 334.58 351.65 357.07 eigval : 359.99 362.07 371.81 389.77 402.76 418.87 eigval : 423.46 428.50 430.41 435.44 438.37 441.30 eigval : 446.13 448.60 459.86 470.90 477.40 484.17 eigval : 490.96 494.32 498.49 500.31 507.18 510.74 eigval : 511.16 520.42 536.63 540.90 548.13 568.05 eigval : 572.84 575.64 594.65 596.26 605.05 625.50 eigval : 633.99 649.48 674.47 715.80 720.83 722.49 eigval : 728.76 731.09 751.70 751.88 753.13 763.06 eigval : 794.25 800.74 802.55 804.65 809.12 813.30 eigval : 820.74 836.72 844.94 849.22 861.73 862.04 eigval : 862.27 870.30 877.60 878.12 879.45 881.33 eigval : 885.73 891.35 892.65 896.41 896.51 903.79 eigval : 909.62 911.89 914.10 922.52 936.63 968.58 eigval : 972.83 975.51 992.29 995.98 1008.76 1020.48 eigval : 1021.56 1026.90 1037.60 1039.37 1055.69 1060.69 eigval : 1068.51 1072.08 1074.95 1076.50 1077.02 1079.91 eigval : 1084.83 1091.30 1100.75 1107.63 1108.97 1114.67 eigval : 1123.93 1133.62 1135.45 1138.89 1140.52 1141.84 eigval : 1143.89 1145.74 1161.04 1165.32 1176.87 1177.68 eigval : 1179.78 1181.00 1184.99 1189.05 1193.79 1197.62 eigval : 1200.93 1202.99 1206.92 1212.09 1215.33 1232.88 eigval : 1234.98 1236.66 1236.92 1237.78 1240.54 1243.54 eigval : 1250.20 1255.41 1259.15 1265.80 1273.22 1281.91 eigval : 1285.79 1290.30 1292.67 1300.53 1310.32 1314.76 eigval : 1317.03 1320.47 1323.08 1325.40 1326.60 1329.51 eigval : 1333.71 1335.55 1339.34 1341.59 1344.16 1344.69 eigval : 1347.21 1349.63 1353.84 1354.83 1356.45 1356.51 eigval : 1364.17 1375.96 1406.53 1413.28 1417.66 1419.56 eigval : 1423.75 1429.62 1431.34 1444.59 1446.19 1451.14 eigval : 1454.31 1456.36 1457.48 1457.83 1459.16 1462.97 eigval : 1466.67 1467.35 1477.25 1482.40 1490.01 1492.46 eigval : 1493.67 1495.86 1504.76 1511.58 1524.45 1526.70 eigval : 1539.20 1556.60 1569.49 1581.21 2795.20 2816.05 eigval : 2820.24 2823.61 2855.63 2870.02 2870.99 2880.44 eigval : 2882.77 2884.71 2889.87 2896.45 2904.87 2906.31 eigval : 2909.07 2913.20 2924.92 2925.44 2939.96 2947.61 eigval : 2949.12 2954.89 2956.20 2960.25 2962.18 2967.67 eigval : 2969.99 2982.83 2984.56 2993.48 3001.88 3007.39 eigval : 3026.34 3032.05 3078.75 3080.87 3082.50 3086.29 eigval : 3088.02 3089.55 3093.93 3095.01 3100.76 3104.65 eigval : 3105.53 3105.99 3381.00 reduced masses (amu) 1: 18.95 2: 18.91 3: 19.97 4: 13.54 5: 12.11 6: 22.25 7: 13.69 8: 14.30 9: 12.52 10: 11.95 11: 11.90 12: 14.01 13: 13.26 14: 12.47 15: 12.59 16: 11.75 17: 12.94 18: 15.41 19: 17.24 20: 12.96 21: 14.90 22: 18.22 23: 15.07 24: 14.07 25: 22.48 26: 14.83 27: 11.84 28: 12.44 29: 10.84 30: 10.16 31: 12.35 32: 10.39 33: 11.82 34: 13.46 35: 10.99 36: 11.45 37: 13.33 38: 13.05 39: 10.34 40: 11.77 41: 21.22 42: 9.95 43: 14.70 44: 13.62 45: 15.58 46: 14.28 47: 10.14 48: 22.06 49: 19.70 50: 15.44 51: 9.41 52: 10.95 53: 10.97 54: 9.61 55: 10.12 56: 11.15 57: 10.51 58: 9.91 59: 10.36 60: 10.92 61: 17.10 62: 9.87 63: 9.95 64: 10.31 65: 9.51 66: 11.25 67: 9.67 68: 8.29 69: 8.61 70: 13.40 71: 20.95 72: 10.94 73: 11.64 74: 12.15 75: 11.89 76: 11.31 77: 10.72 78: 10.68 79: 11.30 80: 12.76 81: 14.10 82: 12.93 83: 14.70 84: 10.30 85: 10.34 86: 10.51 87: 11.00 88: 10.70 89: 10.17 90: 10.95 91: 10.47 92: 10.26 93: 34.71 94: 10.08 95: 10.57 96: 9.41 97: 10.69 98: 10.44 99: 8.86 100: 5.37 101: 6.34 102: 4.35 103: 6.02 104: 5.76 105: 11.04 106: 11.29 107: 10.18 108: 4.08 109: 6.27 110: 3.43 111: 3.62 112: 3.46 113: 5.39 114: 3.80 115: 5.46 116: 6.55 117: 7.93 118: 9.59 119: 6.29 120: 11.13 121: 4.41 122: 6.43 123: 4.01 124: 5.20 125: 6.13 126: 3.96 127: 8.37 128: 3.60 129: 3.37 130: 3.39 131: 8.73 132: 7.57 133: 7.81 134: 8.20 135: 8.36 136: 9.42 137: 9.25 138: 7.99 139: 8.12 140: 7.63 141: 7.66 142: 8.26 143: 6.31 144: 6.30 145: 7.40 146: 6.74 147: 6.03 148: 8.28 149: 7.60 150: 8.40 151: 8.06 152: 7.90 153: 7.08 154: 8.53 155: 8.14 156: 7.39 157: 8.25 158: 5.85 159: 8.15 160: 6.90 161: 5.14 162: 5.60 163: 5.95 164: 5.29 165: 4.61 166: 5.57 167: 3.04 168: 2.95 169: 3.67 170: 3.44 171: 6.87 172: 6.58 173: 6.49 174: 8.77 175: 8.72 176: 8.42 177: 4.38 178: 4.89 179: 4.70 180: 5.61 181: 5.48 182: 4.99 183: 4.82 184: 4.62 185: 5.13 186: 3.29 187: 5.98 188: 5.51 189: 3.14 190: 3.51 191: 3.62 192: 8.36 193: 6.97 194: 4.50 195: 5.25 196: 8.85 197: 9.58 198: 6.25 199: 4.43 200: 5.18 201: 4.19 202: 4.47 203: 8.05 204: 6.97 205: 6.90 206: 4.69 207: 7.41 208: 4.47 209: 6.27 210: 4.06 211: 4.34 212: 9.19 213: 9.98 214: 9.66 215: 8.09 216: 8.67 217: 10.35 218: 10.78 219: 8.28 220: 8.04 221: 7.69 222: 6.37 223: 7.65 224: 9.78 225: 5.16 226: 2.07 227: 2.11 228: 7.53 229: 2.64 230: 2.22 231: 1.99 232: 3.17 233: 2.14 234: 3.08 235: 2.39 236: 2.27 237: 4.70 238: 9.85 239: 1.92 240: 9.95 241: 2.04 242: 2.35 243: 11.27 244: 13.35 245: 11.52 246: 11.47 247: 11.60 248: 11.49 249: 11.52 250: 11.48 251: 1.74 252: 1.88 253: 1.89 254: 1.84 255: 1.72 256: 1.54 257: 1.52 258: 1.74 259: 1.59 260: 1.80 261: 1.81 262: 1.77 263: 1.75 264: 1.75 265: 1.74 266: 1.63 267: 1.67 268: 1.88 269: 1.70 270: 1.74 271: 1.83 272: 1.70 273: 1.61 274: 1.69 275: 1.63 276: 1.72 277: 1.70 278: 1.85 279: 1.80 280: 1.62 281: 1.75 282: 1.69 283: 1.77 284: 1.77 285: 1.76 286: 1.76 287: 1.77 288: 1.81 289: 1.79 290: 1.82 291: 1.86 292: 1.88 293: 1.85 294: 1.88 295: 1.88 296: 1.88 297: 1.80 IR intensities (km·mol⁻¹) 1: 12.20 2: 1.35 3: 8.27 4: 7.72 5: 24.74 6: 7.90 7: 1.78 8: 3.89 9: 13.04 10: 38.65 11: 5.85 12: 21.47 13: 7.77 14: 3.78 15: 50.76 16: 27.70 17: 1.03 18: 11.01 19: 9.93 20: 3.71 21: 17.16 22: 3.40 23: 13.15 24: 6.80 25: 35.19 26: 88.66 27: 25.80 28: 87.16 29: 30.34 30: 6.09 31: 8.99 32: 29.95 33: 6.37 34: 5.58 35: 37.04 36: 4.35 37: 30.89 38: 1.11 39: 70.66 40: 0.99 41: 6.96 42: 1.84 43: 13.47 44: 77.79 45: 24.67 46: 75.57 47: 16.76 48: 16.32 49:138.66 50: 34.94 51:191.25 52: 83.78 53: 5.93 54: 9.31 55: 15.49 56: 29.55 57: 1.83 58: 7.11 59: 11.94 60: 26.11 61:110.62 62: 84.72 63: 41.73 64: 23.14 65: 13.55 66:134.10 67: 71.96 68:132.22 69: 26.78 70: 37.46 71: 7.94 72: 21.54 73: 9.28 74: 24.37 75: 57.15 76: 18.71 77: 23.12 78: 22.30 79: 21.97 80: 26.69 81: 17.51 82: 2.15 83: 69.53 84: 54.79 85: 38.90 86: 27.23 87: 22.49 88: 61.58 89: 31.98 90: 13.78 91: 74.72 92:123.58 93: 61.92 94: 94.14 95: 7.47 96: 29.53 97: 14.81 98: 4.66 99: 48.38 100: 58.89 101: 26.64 102: 70.44 103:115.15 104: 44.59 105: 11.06 106: 16.83 107: 46.91 108:460.83 109: 44.53 110:525.68 111: 13.93 112: 1.99 113: 59.85 114: 31.98 115:265.41 116:104.49 117:324.50 118: 8.24 119: 17.09 120: 15.52 121: 66.55 122: 39.28 123: 2.67 124: 57.49 125:170.03 126: 7.87 127: 12.53 128: 4.09 129: 29.41 130: 27.88 131: 46.68 132: 2.82 133: 16.00 134: 44.01 135:252.00 136: 84.16 137: 22.38 138: 20.52 139:155.27 140:193.44 141: 60.11 142: 67.73 143: 54.25 144: 13.78 145: 78.49 146:239.41 147: 4.51 148: 10.43 149: 9.10 150: 44.95 151: 21.38 152:123.15 153: 19.86 154: 11.97 155: 63.82 156: 94.67 157: 45.89 158: 31.02 159: 69.74 160: 43.78 161: 46.96 162:243.05 163:396.35 164: 28.95 165:236.47 166: 51.17 167: 5.37 168: 30.41 169:339.59 170: 17.21 171: 36.14 172:110.27 173:362.18 174:150.90 175:149.36 176: 67.97 177:119.46 178:112.90 179:180.51 180: 13.43 181:829.69 182: 98.81 183: 4.39 184: 27.01 185: 28.59 186:219.47 187:383.06 188:598.44 189: 46.49 190:132.11 191:808.35 192:483.01 193:****** 194: 61.34 195:326.29 196:****** 197:207.68 198:329.35 199:486.09 200:****** 201: 50.57 202: 95.27 203:****** 204:****** 205:843.03 206: 29.54 207:866.65 208: 12.28 209:313.87 210: 0.70 211: 85.45 212: 33.94 213:144.94 214:357.51 215: 9.94 216: 3.70 217:761.20 218:131.72 219:537.64 220: 37.39 221:452.01 222: 25.92 223:****** 224: 42.95 225: 36.18 226: 36.61 227: 95.95 228:****** 229:189.05 230: 52.12 231: 10.05 232:123.24 233: 24.33 234:126.27 235: 67.42 236:116.75 237:115.76 238:****** 239: 0.52 240:823.80 241:130.94 242: 77.76 243: 96.08 244:536.50 245:934.49 246:****** 247: 48.62 248:385.78 249:993.87 250:214.52 251:132.45 252: 31.70 253: 26.02 254: 74.20 255:311.59 256:195.34 257:****** 258:192.80 259:203.03 260:271.13 261:816.88 262:234.53 263:139.78 264: 24.74 265: 93.34 266: 21.06 267: 29.72 268: 17.01 269: 12.45 270: 21.09 271:362.74 272: 50.06 273:147.73 274: 39.43 275: 21.56 276: 13.18 277: 5.06 278:****** 279: 88.16 280: 73.62 281:609.83 282: 16.23 283:141.28 284:118.98 285:140.92 286:134.49 287: 50.13 288:538.51 289: 77.85 290:168.81 291:161.92 292:119.38 293:135.37 294:158.95 295:121.81 296:168.66 297:213.53 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 280: 0.00 281: 0.00 282: 0.00 283: 0.00 284: 0.00 285: 0.00 286: 0.00 287: 0.00 288: 0.00 289: 0.00 290: 0.00 291: 0.00 292: 0.00 293: 0.00 294: 0.00 295: 0.00 296: 0.00 297: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo ................................................... : SETUP : :.................................................: : # frequencies 291 : : # imaginary freq. 0 : : linear? false : : only rotor calc. false : : symmetry c1 : : rotational number 1 : : scaling factor 1.0000000 : : rotor cutoff 50.0000000 cm⁻¹ : : imag. cutoff -20.0000000 cm⁻¹ : :.................................................: mode ω/cm⁻¹ T·S(HO)/kcal·mol⁻¹ T·S(FR)/kcal·mol⁻¹ T·S(vib) ------------------------------------------------------------------------ 1 5.34 -2.76051 ( 0.01%) -1.71929 ( 99.99%) -1.71942 2 9.27 -2.43348 ( 0.12%) -1.55579 ( 99.88%) -1.55683 3 14.39 -2.17274 ( 0.68%) -1.42540 ( 99.32%) -1.43050 4 15.14 -2.14292 ( 0.83%) -1.41048 ( 99.17%) -1.41659 5 18.00 -2.04030 ( 1.65%) -1.35915 ( 98.35%) -1.37041 6 22.70 -1.90290 ( 4.08%) -1.29040 ( 95.92%) -1.31538 7 29.06 -1.75693 ( 10.24%) -1.21733 ( 89.76%) -1.27257 8 34.28 -1.65926 ( 18.09%) -1.16840 ( 81.91%) -1.25719 9 38.88 -1.58474 ( 26.78%) -1.13104 ( 73.22%) -1.25253 10 40.54 -1.56005 ( 30.18%) -1.11866 ( 69.82%) -1.25187 11 43.39 -1.51991 ( 36.20%) -1.09852 ( 63.80%) -1.25105 12 57.47 -1.35430 ( 63.57%) -1.01531 ( 36.43%) -1.23080 13 68.84 -1.24809 ( 78.23%) -0.96180 ( 21.77%) -1.18577 14 76.02 -1.18998 ( 84.23%) -0.93245 ( 15.77%) -1.14937 15 79.31 -1.16516 ( 86.36%) -0.91989 ( 13.64%) -1.13169 16 87.53 -1.10750 ( 90.38%) -0.89067 ( 9.62%) -1.08664 17 94.98 -1.05985 ( 92.87%) -0.86646 ( 7.13%) -1.04606 18 100.72 -1.02574 ( 94.27%) -0.84908 ( 5.73%) -1.01563 19 108.30 -0.98363 ( 95.65%) -0.82758 ( 4.35%) -0.97685 20 123.65 -0.90711 ( 97.40%) -0.78831 ( 2.60%) -0.90402 21 133.10 -0.86488 ( 98.05%) -0.76651 ( 1.95%) -0.86296 22 149.14 -0.80001 ( 98.75%) -0.73281 ( 1.25%) -0.79917 23 156.04 -0.77439 ( 98.96%) -0.71941 ( 1.04%) -0.77381 24 164.20 -0.74561 ( 99.15%) -0.70429 ( 0.85%) -0.74526 25 166.63 -0.73736 ( 99.20%) -0.69994 ( 0.80%) -0.73705 26 172.30 -0.71860 ( 99.30%) -0.69003 ( 0.70%) -0.71840 27 175.50 -0.70834 ( 99.35%) -0.68459 ( 0.65%) -0.70818 28 185.96 -0.67612 ( 99.48%) -0.66743 ( 0.52%) -0.67608 29 187.36 -0.67197 ( 99.50%) -0.66521 ( 0.50%) -0.67193 30 195.58 -0.64825 ( 99.57%) -0.65248 ( 0.43%) -0.64827 31 202.59 -0.62892 ( 99.63%) -0.64205 ( 0.37%) -0.62897 32 206.33 -0.61893 ( 99.66%) -0.63664 ( 0.34%) -0.61899 33 214.20 -0.59855 ( 99.70%) -0.62554 ( 0.30%) -0.59863 34 219.69 -0.58486 ( 99.73%) -0.61805 ( 0.27%) -0.58495 35 224.64 -0.57285 ( 99.76%) -0.61145 ( 0.24%) -0.57295 36 229.97 -0.56028 ( 99.78%) -0.60451 ( 0.22%) -0.56038 37 238.58 -0.54068 ( 99.81%) -0.59362 ( 0.19%) -0.54079 38 254.56 -0.50649 ( 99.85%) -0.57441 ( 0.15%) -0.50659 39 259.77 -0.49592 ( 99.86%) -0.56841 ( 0.14%) -0.49602 40 279.87 -0.45749 ( 99.90%) -0.54633 ( 0.10%) -0.45758 41 284.94 -0.44836 ( 99.91%) -0.54101 ( 0.09%) -0.44845 42 291.95 -0.43608 ( 99.91%) -0.53381 ( 0.09%) -0.43616 43 297.36 -0.42686 ( 99.92%) -0.52837 ( 0.08%) -0.42694 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.711E+23 27969.955 171.831 175.717 ROT 0.993E+08 888.752 2.981 39.573 INT 0.705E+31 28858.707 174.812 215.290 TR 0.211E+29 1481.254 4.968 45.819 TOT 30339.9609 179.7802 261.1094 1092.4819 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.483498E-01 0.845732E+00 0.124062E+00 0.721671E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -144.120576637746 Eh :: ::.................................................:: :: total energy -144.842247198892 Eh :: :: zero point energy 0.797382274441 Eh :: :: G(RRHO) w/o ZPVE -0.075711713295 Eh :: :: G(RRHO) contrib. 0.721670561146 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -144.842247198892 Eh | | TOTAL ENTHALPY -143.996515119153 Eh | | TOTAL FREE ENERGY -144.120576637746 Eh | | GRADIENT NORM 0.000291405133 Eh/α | | HOMO-LUMO GAP 0.009290572065 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:36:10.195 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 31.789 sec * cpu-time: 0 d, 0 h, 6 min, 13.294 sec * ratio c/w: 11.743 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.217 sec * cpu-time: 0 d, 0 h, 0 min, 2.599 sec * ratio c/w: 11.984 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 10.251 sec * cpu-time: 0 d, 0 h, 2 min, 2.970 sec * ratio c/w: 11.996 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 21.080 sec * cpu-time: 0 d, 0 h, 4 min, 5.220 sec * ratio c/w: 11.633 speedup