----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 09:43:59.666 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 0 --ohess -- orca.xyz hostname : node066 coordinate file : orca.xyz omp threads : 8 molecular fragmentation (1/2 indicates fragments): 111111111111211111111111111111111111111111111111111111111111111111111111 111111111111111111111111111111111111111111111111111112 # atoms in fragment 1/2: 124 2 fragment masses (1/2) : 829.99 15.01 CMA distance (Bohr) : 0.909 constraining FC (au) : 0.0500 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 294 : : # atomic orbitals 293 : : # shells 181 : : # electrons 310 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? true : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -172.3032890 -0.172303E+03 0.277E-05 1.78 0.0 T 2 -172.3032890 0.144098E-10 0.462E-05 1.78 192.9 T 3 -172.3032890 -0.197531E-10 0.943E-06 1.78 945.0 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7457173 -20.2920 ... ... ... ... 149 2.0000 -0.3959316 -10.7738 150 2.0000 -0.3735170 -10.1639 151 2.0000 -0.3698401 -10.0639 152 2.0000 -0.3536268 -9.6227 153 2.0000 -0.3497556 -9.5173 154 2.0000 -0.3458560 -9.4112 155 2.0000 -0.3091754 -8.4131 (HOMO) 156 -0.2437261 -6.6321 (LUMO) 157 -0.2371257 -6.4525 158 -0.2160924 -5.8802 159 -0.2089999 -5.6872 160 -0.1987024 -5.4070 ... ... ... 293 1.8412644 50.1034 ------------------------------------------------------------- HL-Gap 0.0654493 Eh 1.7810 eV Fermi-level -0.2764508 Eh -7.5226 eV SCC (total) 0 d, 0 h, 0 min, 0.131 sec SCC setup ... 0 min, 0.004 sec ( 3.009%) Dispersion ... 0 min, 0.003 sec ( 2.247%) classical contributions ... 0 min, 0.000 sec ( 0.372%) integral evaluation ... 0 min, 0.013 sec ( 10.148%) iterations ... 0 min, 0.037 sec ( 28.466%) molecular gradient ... 0 min, 0.071 sec ( 54.646%) printout ... 0 min, 0.001 sec ( 1.095%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -170.406956026796 Eh :: :: total w/o Gsasa/hb -170.363002176272 Eh :: :: gradient norm 0.113810901166 Eh/a0 :: :: HOMO-LUMO gap 1.780966307251 eV :: ::.................................................:: :: SCC energy -172.303288956193 Eh :: :: -> isotropic ES 0.315713438155 Eh :: :: -> anisotropic ES 0.023652172142 Eh :: :: -> anisotropic XC 0.078066238302 Eh :: :: -> dispersion -0.160759514872 Eh :: :: -> Gsolv -0.085539316675 Eh :: :: -> Gelec -0.041585466151 Eh :: :: -> Gsasa -0.048477730396 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.886639513746 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 378 : : ANC micro-cycles 20 : : degrees of freedom 372 : :.................................................: : 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 9.9860642065885720E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010012 0.010067 0.010114 0.010195 0.010221 0.010258 0.010359 0.010390 0.010443 0.010527 0.010572 Highest eigenvalues 2.025107 2.046168 2.058267 2.407229 2.420024 2.426324 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -172.3032890 -0.172303E+03 0.134E-05 1.78 0.0 T 2 -172.3032890 0.929390E-11 0.305E-05 1.78 292.2 T 3 -172.3032890 -0.113403E-10 0.236E-06 1.78 3775.9 T SCC iter. ... 0 min, 0.033 sec gradient ... 0 min, 0.072 sec * total energy : -170.4069560 Eh change -0.1136868E-11 Eh gradient norm : 0.1138109 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4133078 α lambda -0.2279457E-01 maximum displ.: 0.0963029 α in ANC's #69, #61, #64, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -172.3795482 -0.172380E+03 0.147E-01 1.73 0.0 T 2 -172.3795886 -0.403501E-04 0.163E-01 1.67 1.0 T 3 -172.3798161 -0.227516E-03 0.114E-01 1.71 1.0 T 4 -172.3798875 -0.714102E-04 0.631E-02 1.71 1.0 T 5 -172.3798541 0.333645E-04 0.534E-02 1.71 1.0 T 6 -172.3799145 -0.603303E-04 0.138E-02 1.69 1.0 T 7 -172.3799185 -0.405684E-05 0.360E-03 1.70 2.5 T 8 -172.3799184 0.161031E-06 0.380E-03 1.70 2.3 T 9 -172.3799186 -0.245610E-06 0.869E-04 1.70 10.3 T 10 -172.3799186 -0.704637E-08 0.968E-04 1.70 9.2 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.071 sec * total energy : -170.4224071 Eh change -0.1545104E-01 Eh gradient norm : 0.0363570 Eh/α predicted -0.1334516E-01 ( -13.63%) displ. norm : 0.4738821 α lambda -0.8333717E-02 maximum displ.: 0.1398306 α in ANC's #61, #35, #54, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -172.4237494 -0.172424E+03 0.168E-01 1.69 0.0 T 2 -172.4217005 0.204890E-02 0.369E-01 1.59 1.0 T 3 -172.4242225 -0.252199E-02 0.608E-02 1.66 1.0 T 4 -172.4241619 0.605521E-04 0.726E-02 1.68 1.0 T 5 -172.4242239 -0.620016E-04 0.261E-02 1.67 1.0 T 6 -172.4242320 -0.804097E-05 0.149E-02 1.66 1.0 T 7 -172.4242387 -0.674740E-05 0.351E-03 1.67 2.5 T 8 -172.4242390 -0.240391E-06 0.327E-03 1.67 2.7 T 9 -172.4242391 -0.962418E-07 0.940E-04 1.66 9.5 T 10 -172.4242390 0.314154E-07 0.102E-03 1.67 8.7 T 11 -172.4242391 -0.377200E-07 0.812E-04 1.66 11.0 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.069 sec * total energy : -170.4282834 Eh change -0.5876298E-02 Eh gradient norm : 0.0185752 Eh/α predicted -0.5102587E-02 ( -13.17%) displ. norm : 0.5104463 α lambda -0.4291460E-02 maximum displ.: 0.1621696 α in ANC's #35, #61, #12, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -172.4360866 -0.172436E+03 0.158E-01 1.68 0.0 T 2 -172.4349250 0.116162E-02 0.319E-01 1.63 1.0 T 3 -172.4363695 -0.144454E-02 0.675E-02 1.69 1.0 T 4 -172.4363902 -0.207172E-04 0.589E-02 1.67 1.0 T 5 -172.4364034 -0.131314E-04 0.247E-02 1.67 1.0 T 6 -172.4364134 -0.100678E-04 0.126E-02 1.68 1.0 T 7 -172.4364158 -0.241298E-05 0.534E-03 1.68 1.7 T 8 -172.4364163 -0.438496E-06 0.251E-03 1.68 3.5 T 9 -172.4364163 -0.652255E-07 0.174E-03 1.68 5.1 T 10 -172.4364164 -0.485317E-07 0.995E-04 1.68 9.0 T 11 -172.4364164 -0.149918E-07 0.301E-04 1.68 29.6 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.070 sec * total energy : -170.4315311 Eh change -0.3247700E-02 Eh gradient norm : 0.0170776 Eh/α predicted -0.2704837E-02 ( -16.72%) displ. norm : 0.5610974 α lambda -0.3103052E-02 maximum displ.: 0.1789135 α in ANC's #35, #12, #25, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -172.4339732 -0.172434E+03 0.160E-01 1.71 0.0 T 2 -172.4334276 0.545599E-03 0.270E-01 1.69 1.0 T 3 -172.4342049 -0.777319E-03 0.834E-02 1.74 1.0 T 4 -172.4342195 -0.146041E-04 0.716E-02 1.71 1.0 T 5 -172.4342609 -0.414151E-04 0.409E-02 1.71 1.0 T 6 -172.4342879 -0.269750E-04 0.169E-02 1.73 1.0 T 7 -172.4342936 -0.573559E-05 0.587E-03 1.73 1.5 T 8 -172.4342941 -0.453344E-06 0.298E-03 1.72 3.0 T 9 -172.4342941 -0.275554E-07 0.155E-03 1.72 5.8 T 10 -172.4342942 -0.442743E-07 0.980E-04 1.72 9.1 T 11 -172.4342942 -0.727232E-08 0.451E-04 1.72 19.7 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.069 sec * total energy : -170.4338624 Eh change -0.2331343E-02 Eh gradient norm : 0.0152544 Eh/α predicted -0.2039995E-02 ( -12.50%) displ. norm : 0.5345282 α lambda -0.2066970E-02 maximum displ.: 0.2062581 α in ANC's #12, #25, #10, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -172.4263591 -0.172426E+03 0.123E-01 1.76 0.0 T 2 -172.4263940 -0.349472E-04 0.162E-01 1.77 1.0 T 3 -172.4265491 -0.155068E-03 0.633E-02 1.79 1.0 T 4 -172.4265428 0.632100E-05 0.544E-02 1.77 1.0 T 5 -172.4265895 -0.467572E-04 0.395E-02 1.78 1.0 T 6 -172.4265925 -0.297464E-05 0.149E-02 1.79 1.0 T 7 -172.4265968 -0.430523E-05 0.549E-03 1.78 1.6 T 8 -172.4265971 -0.294954E-06 0.389E-03 1.78 2.3 T 9 -172.4265972 -0.111180E-06 0.109E-03 1.78 8.1 T 10 -172.4265972 -0.202023E-07 0.827E-04 1.78 10.8 T 11 -172.4265972 -0.474392E-08 0.347E-04 1.78 25.6 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.070 sec * total energy : -170.4354284 Eh change -0.1565976E-02 Eh gradient norm : 0.0118206 Eh/α predicted -0.1328785E-02 ( -15.15%) displ. norm : 0.5195357 α lambda -0.1502548E-02 maximum displ.: 0.2208581 α in ANC's #12, #25, #10, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -172.4204843 -0.172420E+03 0.857E-02 1.81 0.0 T 2 -172.4205788 -0.944993E-04 0.895E-02 1.84 1.0 T 3 -172.4206273 -0.485833E-04 0.433E-02 1.84 1.0 T 4 -172.4206226 0.475198E-05 0.341E-02 1.83 1.0 T 5 -172.4206077 0.148460E-04 0.535E-02 1.85 1.0 T 6 -172.4206409 -0.331531E-04 0.113E-02 1.84 1.0 T 7 -172.4206434 -0.250484E-05 0.441E-03 1.84 2.0 T 8 -172.4206435 -0.141846E-06 0.378E-03 1.84 2.4 T 9 -172.4206437 -0.111513E-06 0.816E-04 1.84 10.9 T 10 -172.4206437 -0.110124E-07 0.554E-04 1.84 16.1 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.070 sec * total energy : -170.4366258 Eh change -0.1197388E-02 Eh gradient norm : 0.0101101 Eh/α predicted -0.9540911E-03 ( -20.32%) displ. norm : 0.6277681 α lambda -0.1409470E-02 maximum displ.: 0.2757498 α in ANC's #12, #10, #25, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -172.4167220 -0.172417E+03 0.116E-01 1.87 0.0 T 2 -172.4167483 -0.263461E-04 0.145E-01 1.88 1.0 T 3 -172.4169101 -0.161767E-03 0.700E-02 1.90 1.0 T 4 -172.4168975 0.126041E-04 0.620E-02 1.88 1.0 T 5 -172.4169552 -0.577000E-04 0.443E-02 1.89 1.0 T 6 -172.4169602 -0.503337E-05 0.135E-02 1.90 1.0 T 7 -172.4169640 -0.375803E-05 0.381E-03 1.89 2.3 T 8 -172.4169640 0.228541E-07 0.420E-03 1.89 2.1 T 9 -172.4169641 -0.160431E-06 0.111E-03 1.89 8.0 T 10 -172.4169641 -0.190542E-07 0.505E-04 1.89 17.7 T 11 -172.4169641 -0.109003E-08 0.568E-04 1.89 15.7 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.070 sec * total energy : -170.4379443 Eh change -0.1318507E-02 Eh gradient norm : 0.0149465 Eh/α predicted -0.9824685E-03 ( -25.49%) displ. norm : 0.8542977 α lambda -0.2059028E-02 maximum displ.: 0.3777566 α in ANC's #12, #10, #25, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -172.4128210 -0.172413E+03 0.234E-01 1.94 0.0 T 2 -172.4124541 0.366924E-03 0.349E-01 1.92 1.0 T 3 -172.4134169 -0.962758E-03 0.130E-01 1.97 1.0 T 4 -172.4134104 0.649044E-05 0.990E-02 1.94 1.0 T 5 -172.4135538 -0.143438E-03 0.614E-02 1.96 1.0 T 6 -172.4135664 -0.126073E-04 0.231E-02 1.97 1.0 T 7 -172.4135770 -0.105423E-04 0.599E-03 1.96 1.5 T 8 -172.4135767 0.262498E-06 0.744E-03 1.96 1.2 T 9 -172.4135773 -0.597976E-06 0.181E-03 1.96 4.9 T 10 -172.4135773 -0.390974E-07 0.128E-03 1.96 7.0 T 11 -172.4135773 -0.153907E-07 0.741E-04 1.96 12.0 T 12 -172.4135774 -0.537571E-08 0.235E-04 1.96 37.9 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.070 sec * total energy : -170.4393482 Eh change -0.1403898E-02 Eh gradient norm : 0.0235577 Eh/α predicted -0.1780882E-02 ( 26.85%) displ. norm : 0.5283217 α lambda -0.2068667E-02 maximum displ.: 0.2315414 α in ANC's #12, #10, #20, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -172.4208551 -0.172421E+03 0.922E-02 1.99 0.0 T 2 -172.4206825 0.172566E-03 0.162E-01 1.95 1.0 T 3 -172.4211026 -0.420073E-03 0.441E-02 1.99 1.0 T 4 -172.4210978 0.475307E-05 0.650E-02 1.98 1.0 T 5 -172.4211144 -0.166125E-04 0.173E-02 1.98 1.0 T 6 -172.4211181 -0.367465E-05 0.113E-02 1.98 1.0 T 7 -172.4211193 -0.115235E-05 0.672E-03 1.98 1.3 T 8 -172.4211195 -0.251175E-06 0.403E-03 1.98 2.2 T 9 -172.4211197 -0.222740E-06 0.159E-03 1.98 5.6 T 10 -172.4211197 0.182069E-08 0.148E-03 1.98 6.0 T 11 -172.4211198 -0.307535E-07 0.415E-04 1.98 21.5 T 12 -172.4211198 -0.228783E-08 0.201E-04 1.98 44.3 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.070 sec * total energy : -170.4408851 Eh change -0.1536925E-02 Eh gradient norm : 0.0217761 Eh/α predicted -0.1323048E-02 ( -13.92%) displ. norm : 0.6284685 α lambda -0.2383329E-02 maximum displ.: 0.2764781 α in ANC's #12, #10, #20, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -172.4283914 -0.172428E+03 0.154E-01 2.03 0.0 T 2 -172.4280489 0.342436E-03 0.247E-01 1.95 1.0 T 3 -172.4289582 -0.909229E-03 0.862E-02 2.00 1.0 T 4 -172.4289731 -0.149514E-04 0.850E-02 1.99 1.0 T 5 -172.4290103 -0.371496E-04 0.288E-02 1.99 1.0 T 6 -172.4290217 -0.114815E-04 0.231E-02 1.99 1.0 T 7 -172.4290282 -0.647848E-05 0.102E-02 1.99 1.0 T 8 -172.4290287 -0.444221E-06 0.661E-03 1.99 1.3 T 9 -172.4290293 -0.635455E-06 0.283E-03 1.99 3.1 T 10 -172.4290293 0.237355E-07 0.231E-03 1.99 3.9 T 11 -172.4290294 -0.127625E-06 0.474E-04 1.99 18.8 T 12 -172.4290294 -0.226200E-08 0.275E-04 1.99 32.3 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.070 sec * total energy : -170.4428853 Eh change -0.2000207E-02 Eh gradient norm : 0.0313360 Eh/α predicted -0.1662342E-02 ( -16.89%) displ. norm : 0.5851672 α lambda -0.3707339E-02 maximum displ.: 0.2267996 α in ANC's #10, #12, #34, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -172.4424574 -0.172442E+03 0.162E-01 2.08 0.0 T 2 -172.4415433 0.914105E-03 0.291E-01 1.93 1.0 T 3 -172.4433386 -0.179533E-02 0.843E-02 1.98 1.0 T 4 -172.4433401 -0.150091E-05 0.919E-02 1.99 1.0 T 5 -172.4433825 -0.424027E-04 0.219E-02 1.98 1.0 T 6 -172.4433885 -0.602296E-05 0.232E-02 1.97 1.0 T 7 -172.4433929 -0.435843E-05 0.129E-02 1.98 1.0 T 8 -172.4433941 -0.124670E-05 0.676E-03 1.98 1.3 T 9 -172.4433949 -0.748408E-06 0.338E-03 1.98 2.6 T 10 -172.4433949 0.283856E-07 0.262E-03 1.98 3.4 T 11 -172.4433950 -0.183292E-06 0.531E-04 1.98 16.8 T 12 -172.4433950 -0.678369E-09 0.309E-04 1.98 28.8 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.069 sec * total energy : -170.4456658 Eh change -0.2780467E-02 Eh gradient norm : 0.0364662 Eh/α predicted -0.2488416E-02 ( -10.50%) displ. norm : 0.4702520 α lambda -0.4508656E-02 maximum displ.: 0.1394270 α in ANC's #10, #13, #34, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -172.4512095 -0.172451E+03 0.131E-01 2.09 0.0 T 2 -172.4512125 -0.299475E-05 0.212E-01 1.95 1.0 T 3 -172.4516962 -0.483758E-03 0.457E-02 1.98 1.0 T 4 -172.4516735 0.227342E-04 0.708E-02 1.98 1.0 T 5 -172.4517145 -0.410116E-04 0.181E-02 1.98 1.0 T 6 -172.4517180 -0.347496E-05 0.161E-02 1.97 1.0 T 7 -172.4517200 -0.203900E-05 0.993E-03 1.97 1.0 T 8 -172.4517209 -0.852975E-06 0.506E-03 1.97 1.8 T 9 -172.4517213 -0.361043E-06 0.191E-03 1.97 4.7 T 10 -172.4517213 0.880704E-09 0.149E-03 1.97 6.0 T 11 -172.4517213 -0.467831E-07 0.362E-04 1.97 24.6 T 12 -172.4517213 -0.228653E-09 0.194E-04 1.97 45.9 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.070 sec * total energy : -170.4481375 Eh change -0.2471708E-02 Eh gradient norm : 0.0334932 Eh/α predicted -0.2752845E-02 ( 11.37%) displ. norm : 0.5031704 α lambda -0.3922348E-02 maximum displ.: 0.2338049 α in ANC's #10, #12, #7, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -172.4537669 -0.172454E+03 0.154E-01 2.03 0.0 T 2 -172.4535829 0.183997E-03 0.225E-01 1.85 1.0 T 3 -172.4543620 -0.779110E-03 0.856E-02 1.89 1.0 T 4 -172.4544088 -0.467369E-04 0.615E-02 1.90 1.0 T 5 -172.4544274 -0.186743E-04 0.468E-02 1.89 1.0 T 6 -172.4544362 -0.872664E-05 0.253E-02 1.88 1.0 T 7 -172.4544426 -0.639082E-05 0.125E-02 1.89 1.0 T 8 -172.4544438 -0.123504E-05 0.631E-03 1.89 1.4 T 9 -172.4544448 -0.102017E-05 0.230E-03 1.89 3.9 T 10 -172.4544449 -0.571675E-07 0.107E-03 1.89 8.3 T 11 -172.4544449 0.126286E-07 0.984E-04 1.89 9.0 T 12 -172.4544449 -0.304925E-07 0.297E-04 1.89 30.0 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.069 sec * total energy : -170.4494950 Eh change -0.1357472E-02 Eh gradient norm : 0.0348438 Eh/α predicted -0.2457707E-02 ( 81.05%) displ. norm : 0.2788164 α lambda -0.3234396E-02 maximum displ.: 0.0963709 α in ANC's #13, #25, #20, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -172.4503198 -0.172450E+03 0.113E-01 1.96 0.0 T 2 -172.4498918 0.427997E-03 0.252E-01 1.96 1.0 T 3 -172.4504853 -0.593407E-03 0.309E-02 1.95 1.0 T 4 -172.4504630 0.222512E-04 0.490E-02 1.95 1.0 T 5 -172.4504856 -0.225917E-04 0.248E-02 1.95 1.0 T 6 -172.4504935 -0.791551E-05 0.572E-03 1.95 1.6 T 7 -172.4504941 -0.598146E-06 0.223E-03 1.95 4.0 T 8 -172.4504942 -0.827015E-07 0.151E-03 1.95 5.9 T 9 -172.4504942 -0.275997E-07 0.611E-04 1.95 14.6 T 10 -172.4504942 0.557634E-09 0.542E-04 1.95 16.4 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.069 sec * total energy : -170.4511980 Eh change -0.1703019E-02 Eh gradient norm : 0.0165386 Eh/α predicted -0.1742919E-02 ( 2.34%) displ. norm : 0.2821540 α lambda -0.1066544E-02 maximum displ.: 0.1244618 α in ANC's #13, #25, #10, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -172.4543838 -0.172454E+03 0.390E-02 1.93 0.0 T 2 -172.4543920 -0.822902E-05 0.294E-02 1.91 1.0 T 3 -172.4543874 0.464148E-05 0.381E-02 1.92 1.0 T 4 -172.4544070 -0.195603E-04 0.182E-02 1.91 1.0 T 5 -172.4544088 -0.183350E-05 0.107E-02 1.91 1.0 T 6 -172.4544104 -0.163471E-05 0.248E-03 1.91 3.6 T 7 -172.4544105 -0.416376E-07 0.193E-03 1.91 4.6 T 8 -172.4544105 -0.615491E-07 0.870E-04 1.91 10.2 T 9 -172.4544105 -0.193410E-07 0.417E-04 1.91 21.4 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.069 sec * total energy : -170.4519927 Eh change -0.7947599E-03 Eh gradient norm : 0.0138345 Eh/α predicted -0.5757330E-03 ( -27.56%) displ. norm : 0.4290481 α lambda -0.1286026E-02 maximum displ.: 0.1876433 α in ANC's #13, #10, #28, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -172.4536927 -0.172454E+03 0.642E-02 1.89 0.0 T 2 -172.4536452 0.474398E-04 0.981E-02 1.85 1.0 T 3 -172.4537371 -0.918505E-04 0.335E-02 1.86 1.0 T 4 -172.4537311 0.602837E-05 0.273E-02 1.86 1.0 T 5 -172.4537412 -0.101559E-04 0.108E-02 1.85 1.0 T 6 -172.4537426 -0.133888E-05 0.490E-03 1.85 1.8 T 7 -172.4537429 -0.328123E-06 0.283E-03 1.85 3.1 T 8 -172.4537430 -0.680240E-07 0.166E-03 1.85 5.4 T 9 -172.4537431 -0.103170E-06 0.103E-03 1.85 8.6 T 10 -172.4537431 -0.122438E-07 0.532E-04 1.85 16.8 T 11 -172.4537431 -0.276572E-08 0.236E-04 1.85 37.8 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.070 sec * total energy : -170.4528689 Eh change -0.8761911E-03 Eh gradient norm : 0.0092952 Eh/α predicted -0.7613853E-03 ( -13.10%) displ. norm : 0.4222149 α lambda -0.8414268E-03 maximum displ.: 0.1954374 α in ANC's #13, #10, #2, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -172.4535793 -0.172454E+03 0.714E-02 1.83 0.0 T 2 -172.4535075 0.717880E-04 0.107E-01 1.78 1.0 T 3 -172.4536322 -0.124721E-03 0.361E-02 1.79 1.0 T 4 -172.4536284 0.378407E-05 0.330E-02 1.80 1.0 T 5 -172.4536385 -0.100521E-04 0.113E-02 1.79 1.0 T 6 -172.4536403 -0.189528E-05 0.417E-03 1.79 2.1 T 7 -172.4536403 0.650541E-07 0.326E-03 1.79 2.7 T 8 -172.4536405 -0.249364E-06 0.170E-03 1.79 5.2 T 9 -172.4536407 -0.118957E-06 0.963E-04 1.79 9.3 T 10 -172.4536407 -0.666614E-08 0.523E-04 1.79 17.0 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.070 sec * total energy : -170.4534426 Eh change -0.5736769E-03 Eh gradient norm : 0.0092064 Eh/α predicted -0.4957144E-03 ( -13.59%) displ. norm : 0.4021920 α lambda -0.6011011E-03 maximum displ.: 0.1888081 α in ANC's #13, #10, #2, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -172.4543513 -0.172454E+03 0.552E-02 1.79 0.0 T 2 -172.4542842 0.670364E-04 0.843E-02 1.74 1.0 T 3 -172.4543935 -0.109308E-03 0.301E-02 1.76 1.0 T 4 -172.4543812 0.123233E-04 0.317E-02 1.76 1.0 T 5 -172.4543967 -0.154930E-04 0.906E-03 1.76 1.0 T 6 -172.4543982 -0.146023E-05 0.601E-03 1.75 1.5 T 7 -172.4543986 -0.421174E-06 0.341E-03 1.76 2.6 T 8 -172.4543987 -0.102139E-06 0.141E-03 1.75 6.3 T 9 -172.4543988 -0.883350E-07 0.737E-04 1.76 12.1 T 10 -172.4543988 -0.407300E-08 0.451E-04 1.76 19.7 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.069 sec * total energy : -170.4538671 Eh change -0.4244809E-03 Eh gradient norm : 0.0072309 Eh/α predicted -0.3491688E-03 ( -17.74%) displ. norm : 0.3800647 α lambda -0.4053129E-03 maximum displ.: 0.1839450 α in ANC's #10, #13, #2, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -172.4536696 -0.172454E+03 0.433E-02 1.76 0.0 T 2 -172.4536725 -0.284820E-05 0.473E-02 1.72 1.0 T 3 -172.4537012 -0.287399E-04 0.252E-02 1.73 1.0 T 4 -172.4537031 -0.191781E-05 0.993E-03 1.73 1.0 T 5 -172.4537024 0.692255E-06 0.163E-02 1.73 1.0 T 6 -172.4537052 -0.281313E-05 0.252E-03 1.73 3.5 T 7 -172.4537053 -0.933730E-07 0.229E-03 1.73 3.9 T 8 -172.4537053 0.726908E-07 0.143E-03 1.73 6.2 T 9 -172.4537054 -0.132255E-06 0.508E-04 1.73 17.5 T 10 -172.4537054 -0.352082E-08 0.260E-04 1.73 34.3 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.070 sec * total energy : -170.4541373 Eh change -0.2702559E-03 Eh gradient norm : 0.0073544 Eh/α predicted -0.2319311E-03 ( -14.18%) displ. norm : 0.3022504 α lambda -0.2776354E-03 maximum displ.: 0.1295406 α in ANC's #13, #2, #10, ... * RMSD in coord.: 0.5440131 α energy gain -0.4718132E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9879611475025016E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010019 0.010104 0.010169 0.010245 0.010293 0.010315 0.010389 0.010428 0.010587 0.010610 0.010751 Highest eigenvalues 1.956819 2.154132 2.191809 2.415474 2.518359 2.531127 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -172.4554966 -0.172455E+03 0.507E-02 1.71 0.0 T 2 -172.4553886 0.108001E-03 0.939E-02 1.69 1.0 T 3 -172.4555324 -0.143833E-03 0.223E-02 1.70 1.0 T 4 -172.4555138 0.185720E-04 0.245E-02 1.71 1.0 T 5 -172.4555332 -0.194288E-04 0.703E-03 1.71 1.3 T 6 -172.4555337 -0.477979E-06 0.225E-03 1.71 4.0 T 7 -172.4555338 -0.488189E-07 0.117E-03 1.71 7.6 T 8 -172.4555338 -0.509237E-07 0.599E-04 1.71 14.9 T 9 -172.4555338 -0.145580E-07 0.281E-04 1.71 31.7 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.070 sec * total energy : -170.4542882 Eh change -0.1508133E-03 Eh gradient norm : 0.0067407 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0783773 α lambda -0.1549002E-03 maximum displ.: 0.0280456 α in ANC's #12, #2, #1, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -172.4559388 -0.172456E+03 0.281E-02 1.71 0.0 T 2 -172.4558911 0.476612E-04 0.632E-02 1.73 1.0 T 3 -172.4559521 -0.609638E-04 0.770E-03 1.72 1.2 T 4 -172.4559457 0.640446E-05 0.123E-02 1.72 1.0 T 5 -172.4559524 -0.670699E-05 0.381E-03 1.72 2.3 T 6 -172.4559527 -0.281675E-06 0.107E-03 1.72 8.3 T 7 -172.4559527 0.165176E-08 0.591E-04 1.72 15.1 T 8 -172.4559527 -0.110484E-07 0.395E-04 1.72 22.6 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.070 sec * total energy : -170.4544113 Eh change -0.1231239E-03 Eh gradient norm : 0.0036603 Eh/α predicted -0.7877298E-04 ( -36.02%) displ. norm : 0.2244571 α lambda -0.2668250E-03 maximum displ.: 0.0833264 α in ANC's #12, #2, #11, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -172.4561932 -0.172456E+03 0.523E-02 1.74 0.0 T 2 -172.4560789 0.114274E-03 0.111E-01 1.76 1.0 T 3 -172.4562261 -0.147190E-03 0.165E-02 1.75 1.0 T 4 -172.4562132 0.128926E-04 0.198E-02 1.75 1.0 T 5 -172.4562268 -0.135632E-04 0.455E-03 1.75 2.0 T 6 -172.4562272 -0.401832E-06 0.179E-03 1.75 5.0 T 7 -172.4562271 0.989195E-08 0.136E-03 1.75 6.5 T 8 -172.4562272 -0.242168E-07 0.762E-04 1.75 11.7 T 9 -172.4562272 -0.146991E-07 0.305E-04 1.75 29.2 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.069 sec * total energy : -170.4545753 Eh change -0.1640628E-03 Eh gradient norm : 0.0045998 Eh/α predicted -0.1401391E-03 ( -14.58%) displ. norm : 0.2249276 α lambda -0.1716265E-03 maximum displ.: 0.0858634 α in ANC's #12, #2, #11, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -172.4561665 -0.172456E+03 0.337E-02 1.77 0.0 T 2 -172.4561384 0.280678E-04 0.563E-02 1.78 1.0 T 3 -172.4561787 -0.402523E-04 0.164E-02 1.78 1.0 T 4 -172.4561738 0.485143E-05 0.149E-02 1.77 1.0 T 5 -172.4561794 -0.555169E-05 0.556E-03 1.77 1.6 T 6 -172.4561797 -0.319920E-06 0.143E-03 1.77 6.3 T 7 -172.4561797 0.186442E-07 0.118E-03 1.77 7.5 T 8 -172.4561797 -0.432220E-07 0.601E-04 1.77 14.8 T 9 -172.4561798 -0.107004E-07 0.268E-04 1.77 33.3 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.070 sec * total energy : -170.4546932 Eh change -0.1178480E-03 Eh gradient norm : 0.0059143 Eh/α predicted -0.9016604E-04 ( -23.49%) displ. norm : 0.3003850 α lambda -0.1911844E-03 maximum displ.: 0.1134366 α in ANC's #2, #12, #11, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -172.4558036 -0.172456E+03 0.293E-02 1.79 0.0 T 2 -172.4558013 0.229736E-05 0.332E-02 1.79 1.0 T 3 -172.4558064 -0.512522E-05 0.155E-02 1.79 1.0 T 4 -172.4558065 -0.558975E-07 0.126E-02 1.79 1.0 T 5 -172.4558073 -0.812031E-06 0.317E-03 1.79 2.8 T 6 -172.4558074 -0.701554E-07 0.208E-03 1.79 4.3 T 7 -172.4558074 -0.467935E-07 0.103E-03 1.79 8.7 T 8 -172.4558074 -0.781540E-08 0.364E-04 1.79 24.5 T 9 -172.4558074 -0.826134E-09 0.284E-04 1.79 31.3 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.070 sec * total energy : -170.4548504 Eh change -0.1572203E-03 Eh gradient norm : 0.0060566 Eh/α predicted -0.1042377E-03 ( -33.70%) displ. norm : 0.4301030 α lambda -0.2751683E-03 maximum displ.: 0.1663160 α in ANC's #2, #12, #11, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -172.4553586 -0.172455E+03 0.453E-02 1.79 0.0 T 2 -172.4552871 0.714694E-04 0.838E-02 1.78 1.0 T 3 -172.4553815 -0.943948E-04 0.203E-02 1.79 1.0 T 4 -172.4553761 0.533589E-05 0.221E-02 1.79 1.0 T 5 -172.4553814 -0.521598E-05 0.928E-03 1.79 1.0 T 6 -172.4553825 -0.117240E-05 0.299E-03 1.79 3.0 T 7 -172.4553826 -0.682496E-07 0.227E-03 1.79 3.9 T 8 -172.4553827 -0.626470E-07 0.389E-04 1.79 22.9 T 9 -172.4553827 -0.304198E-09 0.280E-04 1.79 31.9 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.070 sec * total energy : -170.4550619 Eh change -0.2114468E-03 Eh gradient norm : 0.0049000 Eh/α predicted -0.1630422E-03 ( -22.89%) displ. norm : 0.4366113 α lambda -0.2212395E-03 maximum displ.: 0.1721079 α in ANC's #2, #12, #11, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -172.4550183 -0.172455E+03 0.484E-02 1.79 0.0 T 2 -172.4549171 0.101152E-03 0.985E-02 1.78 1.0 T 3 -172.4550482 -0.131118E-03 0.193E-02 1.78 1.0 T 4 -172.4550402 0.800439E-05 0.231E-02 1.79 1.0 T 5 -172.4550485 -0.829416E-05 0.106E-02 1.78 1.0 T 6 -172.4550500 -0.153160E-05 0.257E-03 1.78 3.5 T 7 -172.4550501 -0.483863E-07 0.211E-03 1.78 4.2 T 8 -172.4550501 -0.517237E-07 0.333E-04 1.78 26.7 T 9 -172.4550501 -0.434426E-09 0.266E-04 1.78 33.5 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.072 sec * total energy : -170.4552385 Eh change -0.1766275E-03 Eh gradient norm : 0.0050222 Eh/α predicted -0.1317171E-03 ( -25.43%) displ. norm : 0.4754728 α lambda -0.2341221E-03 maximum displ.: 0.1889500 α in ANC's #2, #11, #3, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -172.4550622 -0.172455E+03 0.514E-02 1.78 0.0 T 2 -172.4549541 0.108087E-03 0.104E-01 1.77 1.0 T 3 -172.4550937 -0.139625E-03 0.200E-02 1.78 1.0 T 4 -172.4550827 0.109943E-04 0.247E-02 1.78 1.0 T 5 -172.4550941 -0.113791E-04 0.101E-02 1.78 1.0 T 6 -172.4550954 -0.129861E-05 0.243E-03 1.78 3.7 T 7 -172.4550955 -0.536076E-07 0.193E-03 1.78 4.6 T 8 -172.4550955 -0.397847E-07 0.329E-04 1.78 27.1 T 9 -172.4550955 -0.120485E-08 0.276E-04 1.78 32.3 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.070 sec * total energy : -170.4554355 Eh change -0.1970260E-03 Eh gradient norm : 0.0055092 Eh/α predicted -0.1435771E-03 ( -27.13%) displ. norm : 0.5447220 α lambda -0.2889853E-03 maximum displ.: 0.2159642 α in ANC's #2, #11, #3, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -172.4552712 -0.172455E+03 0.548E-02 1.77 0.0 T 2 -172.4551657 0.105533E-03 0.105E-01 1.76 1.0 T 3 -172.4553020 -0.136274E-03 0.226E-02 1.76 1.0 T 4 -172.4552881 0.138311E-04 0.270E-02 1.77 1.0 T 5 -172.4553024 -0.142032E-04 0.830E-03 1.77 1.1 T 6 -172.4553033 -0.908734E-06 0.231E-03 1.77 3.9 T 7 -172.4553033 -0.465618E-07 0.173E-03 1.77 5.2 T 8 -172.4553033 -0.265281E-07 0.530E-04 1.77 16.8 T 9 -172.4553033 -0.455850E-08 0.307E-04 1.77 29.1 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.071 sec * total energy : -170.4556753 Eh change -0.2397467E-03 Eh gradient norm : 0.0055783 Eh/α predicted -0.1873674E-03 ( -21.85%) displ. norm : 0.5669552 α lambda -0.2935730E-03 maximum displ.: 0.2234877 α in ANC's #2, #3, #11, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -172.4548562 -0.172455E+03 0.477E-02 1.76 0.0 T 2 -172.4548174 0.387748E-04 0.683E-02 1.76 1.0 T 3 -172.4548690 -0.516287E-04 0.261E-02 1.76 1.0 T 4 -172.4548632 0.583295E-05 0.243E-02 1.77 1.0 T 5 -172.4548712 -0.800351E-05 0.303E-03 1.76 2.9 T 6 -172.4548713 -0.854817E-07 0.187E-03 1.76 4.8 T 7 -172.4548713 -0.244420E-07 0.111E-03 1.76 8.0 T 8 -172.4548713 -0.111460E-07 0.441E-04 1.76 20.2 T 9 -172.4548713 -0.245180E-08 0.339E-04 1.76 26.3 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.072 sec * total energy : -170.4559129 Eh change -0.2376197E-03 Eh gradient norm : 0.0051721 Eh/α predicted -0.1939708E-03 ( -18.37%) displ. norm : 0.5497380 α lambda -0.2544368E-03 maximum displ.: 0.2181821 α in ANC's #3, #2, #11, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -172.4545372 -0.172455E+03 0.411E-02 1.76 0.0 T 2 -172.4545273 0.990308E-05 0.405E-02 1.75 1.0 T 3 -172.4545391 -0.118238E-04 0.285E-02 1.76 1.0 T 4 -172.4545423 -0.320732E-05 0.236E-02 1.76 1.0 T 5 -172.4545460 -0.363662E-05 0.424E-03 1.76 2.1 T 6 -172.4545463 -0.395638E-06 0.156E-03 1.76 5.7 T 7 -172.4545463 -0.244140E-08 0.131E-03 1.76 6.8 T 8 -172.4545464 -0.155287E-07 0.545E-04 1.76 16.3 T 9 -172.4545464 -0.516329E-08 0.312E-04 1.76 28.5 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.072 sec * total energy : -170.4561110 Eh change -0.1981223E-03 Eh gradient norm : 0.0050614 Eh/α predicted -0.1656898E-03 ( -16.37%) displ. norm : 0.5067109 α lambda -0.2031973E-03 maximum displ.: 0.2107925 α in ANC's #3, #2, #11, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -172.4541017 -0.172454E+03 0.364E-02 1.77 0.0 T 2 -172.4541032 -0.153530E-05 0.281E-02 1.75 1.0 T 3 -172.4541030 0.237476E-06 0.292E-02 1.76 1.0 T 4 -172.4541081 -0.512984E-05 0.854E-03 1.76 1.0 T 5 -172.4541098 -0.171509E-05 0.537E-03 1.75 1.7 T 6 -172.4541100 -0.183061E-06 0.136E-03 1.75 6.6 T 7 -172.4541100 -0.185233E-07 0.682E-04 1.75 13.1 T 8 -172.4541100 -0.876810E-10 0.808E-04 1.75 11.0 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.071 sec * total energy : -170.4562773 Eh change -0.1662728E-03 Eh gradient norm : 0.0053696 Eh/α predicted -0.1276852E-03 ( -23.21%) displ. norm : 0.5127608 α lambda -0.2181133E-03 maximum displ.: 0.2275273 α in ANC's #3, #2, #11, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -172.4553930 -0.172455E+03 0.376E-02 1.76 0.0 T 2 -172.4553965 -0.351283E-05 0.315E-02 1.74 1.0 T 3 -172.4553994 -0.286456E-05 0.305E-02 1.74 1.0 T 4 -172.4554010 -0.163054E-05 0.945E-03 1.74 1.0 T 5 -172.4554030 -0.195581E-05 0.573E-03 1.74 1.6 T 6 -172.4554037 -0.702342E-06 0.227E-03 1.74 3.9 T 7 -172.4554038 -0.847363E-07 0.118E-03 1.74 7.5 T 8 -172.4554038 -0.748966E-08 0.688E-04 1.74 13.0 T 9 -172.4554038 -0.297993E-08 0.246E-04 1.74 36.3 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.072 sec * total energy : -170.4564554 Eh change -0.1781279E-03 Eh gradient norm : 0.0053156 Eh/α predicted -0.1377548E-03 ( -22.67%) displ. norm : 0.5546474 α lambda -0.2205941E-03 maximum displ.: 0.2535370 α in ANC's #3, #2, #11, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -172.4547275 -0.172455E+03 0.396E-02 1.74 0.0 T 2 -172.4547282 -0.712685E-06 0.315E-02 1.72 1.0 T 3 -172.4547294 -0.120105E-05 0.277E-02 1.73 1.0 T 4 -172.4547361 -0.667834E-05 0.663E-03 1.73 1.3 T 5 -172.4547371 -0.105681E-05 0.886E-03 1.72 1.0 T 6 -172.4547375 -0.396363E-06 0.155E-03 1.72 5.8 T 7 -172.4547376 -0.333515E-07 0.981E-04 1.73 9.1 T 8 -172.4547376 -0.805784E-09 0.640E-04 1.73 13.9 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.073 sec * total energy : -170.4566307 Eh change -0.1752549E-03 Eh gradient norm : 0.0047510 Eh/α predicted -0.1442297E-03 ( -17.70%) displ. norm : 0.4430319 α lambda -0.1956929E-03 maximum displ.: 0.2252545 α in ANC's #3, #2, #11, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -172.4590342 -0.172459E+03 0.335E-02 1.71 0.0 T 2 -172.4590332 0.106805E-05 0.263E-02 1.70 1.0 T 3 -172.4590308 0.235167E-05 0.278E-02 1.70 1.0 T 4 -172.4590411 -0.102376E-04 0.153E-02 1.70 1.0 T 5 -172.4590427 -0.161949E-05 0.429E-03 1.70 2.1 T 6 -172.4590430 -0.323612E-06 0.141E-03 1.70 6.3 T 7 -172.4590429 0.680469E-07 0.165E-03 1.70 5.4 T 8 -172.4590430 -0.940161E-07 0.476E-04 1.70 18.7 T 9 -172.4590430 -0.522488E-08 0.238E-04 1.70 37.5 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.072 sec * total energy : -170.4567661 Eh change -0.1354711E-03 Eh gradient norm : 0.0044711 Eh/α predicted -0.1170586E-03 ( -13.59%) displ. norm : 0.4802482 α lambda -0.1454287E-03 maximum displ.: 0.2321138 α in ANC's #3, #2, #11, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -172.4554404 -0.172455E+03 0.361E-02 1.69 0.0 T 2 -172.4554115 0.289075E-04 0.484E-02 1.67 1.0 T 3 -172.4554526 -0.411143E-04 0.231E-02 1.68 1.0 T 4 -172.4554434 0.926206E-05 0.190E-02 1.68 1.0 T 5 -172.4554543 -0.108819E-04 0.524E-03 1.67 1.7 T 6 -172.4554546 -0.343480E-06 0.234E-03 1.68 3.8 T 7 -172.4554547 -0.587932E-07 0.102E-03 1.68 8.7 T 8 -172.4554547 -0.324964E-07 0.570E-04 1.68 15.6 T 9 -172.4554547 -0.576958E-08 0.270E-04 1.68 33.1 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.071 sec * total energy : -170.4568692 Eh change -0.1030230E-03 Eh gradient norm : 0.0046982 Eh/α predicted -0.8948789E-04 ( -13.14%) displ. norm : 0.3156931 α lambda -0.1131050E-03 maximum displ.: 0.1716572 α in ANC's #3, #2, #8, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -172.4568102 -0.172457E+03 0.260E-02 1.66 0.0 T 2 -172.4567926 0.175962E-04 0.423E-02 1.66 1.0 T 3 -172.4568169 -0.242535E-04 0.134E-02 1.66 1.0 T 4 -172.4568128 0.408949E-05 0.136E-02 1.66 1.0 T 5 -172.4568170 -0.419846E-05 0.472E-03 1.66 1.9 T 6 -172.4568173 -0.278808E-06 0.121E-03 1.66 7.3 T 7 -172.4568173 -0.162503E-07 0.841E-04 1.66 10.6 T 8 -172.4568173 -0.105681E-07 0.362E-04 1.66 24.6 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.073 sec * total energy : -170.4569610 Eh change -0.9185748E-04 Eh gradient norm : 0.0038068 Eh/α predicted -0.6219095E-04 ( -32.30%) displ. norm : 0.3741282 α lambda -0.1277642E-03 maximum displ.: 0.2075684 α in ANC's #3, #2, #8, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -172.4571910 -0.172457E+03 0.305E-02 1.65 0.0 T 2 -172.4571686 0.224489E-04 0.490E-02 1.65 1.0 T 3 -172.4571997 -0.311001E-04 0.156E-02 1.65 1.0 T 4 -172.4571954 0.427103E-05 0.154E-02 1.65 1.0 T 5 -172.4571998 -0.441200E-05 0.530E-03 1.65 1.7 T 6 -172.4572002 -0.342714E-06 0.161E-03 1.65 5.5 T 7 -172.4572002 -0.378240E-07 0.920E-04 1.65 9.7 T 8 -172.4572002 -0.140232E-07 0.339E-04 1.65 26.3 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.073 sec * total energy : -170.4570631 Eh change -0.1020780E-03 Eh gradient norm : 0.0031052 Eh/α predicted -0.7282530E-04 ( -28.66%) displ. norm : 0.3902648 α lambda -0.1148938E-03 maximum displ.: 0.2193493 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -172.4570856 -0.172457E+03 0.309E-02 1.65 0.0 T 2 -172.4570695 0.160910E-04 0.435E-02 1.65 1.0 T 3 -172.4570917 -0.221828E-04 0.172E-02 1.65 1.0 T 4 -172.4570886 0.301657E-05 0.161E-02 1.65 1.0 T 5 -172.4570923 -0.365935E-05 0.373E-03 1.65 2.4 T 6 -172.4570925 -0.155091E-06 0.135E-03 1.65 6.6 T 7 -172.4570925 -0.313706E-07 0.748E-04 1.65 11.9 T 8 -172.4570925 -0.131047E-07 0.343E-04 1.65 26.0 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.072 sec * total energy : -170.4571567 Eh change -0.9356679E-04 Eh gradient norm : 0.0037138 Eh/α predicted -0.6619844E-04 ( -29.25%) displ. norm : 0.3905396 α lambda -0.1179062E-03 maximum displ.: 0.2248108 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -172.4570592 -0.172457E+03 0.297E-02 1.65 0.0 T 2 -172.4570464 0.128040E-04 0.387E-02 1.65 1.0 T 3 -172.4570641 -0.177008E-04 0.179E-02 1.65 1.0 T 4 -172.4570619 0.215914E-05 0.152E-02 1.66 1.0 T 5 -172.4570650 -0.307810E-05 0.386E-03 1.65 2.3 T 6 -172.4570652 -0.179285E-06 0.138E-03 1.65 6.5 T 7 -172.4570652 -0.271588E-07 0.713E-04 1.65 12.5 T 8 -172.4570652 -0.149687E-07 0.304E-04 1.65 29.3 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.072 sec * total energy : -170.4572574 Eh change -0.1006997E-03 Eh gradient norm : 0.0046360 Eh/α predicted -0.6794850E-04 ( -32.52%) displ. norm : 0.4552951 α lambda -0.1524221E-03 maximum displ.: 0.2660328 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -172.4572695 -0.172457E+03 0.347E-02 1.66 0.0 T 2 -172.4572583 0.111697E-04 0.401E-02 1.65 1.0 T 3 -172.4572738 -0.154340E-04 0.223E-02 1.66 1.0 T 4 -172.4572727 0.107951E-05 0.174E-02 1.66 1.0 T 5 -172.4572759 -0.322843E-05 0.381E-03 1.66 2.3 T 6 -172.4572761 -0.151725E-06 0.145E-03 1.66 6.1 T 7 -172.4572761 -0.242465E-07 0.860E-04 1.66 10.4 T 8 -172.4572761 -0.231836E-07 0.309E-04 1.66 28.8 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.072 sec * total energy : -170.4573879 Eh change -0.1305871E-03 Eh gradient norm : 0.0044620 Eh/α predicted -0.9201425E-04 ( -29.54%) displ. norm : 0.5159600 α lambda -0.1743024E-03 maximum displ.: 0.3065181 α in ANC's #3, #9, #1, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -172.4569204 -0.172457E+03 0.381E-02 1.66 0.0 T 2 -172.4569106 0.982741E-05 0.411E-02 1.66 1.0 T 3 -172.4569250 -0.144314E-04 0.273E-02 1.67 1.0 T 4 -172.4569247 0.315800E-06 0.175E-02 1.67 1.0 T 5 -172.4569286 -0.391204E-05 0.559E-03 1.67 1.6 T 6 -172.4569289 -0.300796E-06 0.232E-03 1.67 3.8 T 7 -172.4569290 -0.725833E-07 0.106E-03 1.67 8.4 T 8 -172.4569290 -0.211396E-07 0.405E-04 1.67 22.0 T 9 -172.4569290 -0.790124E-10 0.303E-04 1.67 29.4 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.072 sec * total energy : -170.4575340 Eh change -0.1460835E-03 Eh gradient norm : 0.0038432 Eh/α predicted -0.1103537E-03 ( -24.46%) displ. norm : 0.5223439 α lambda -0.1647137E-03 maximum displ.: 0.3161626 α in ANC's #3, #9, #1, ... * RMSD in coord.: 0.7459157 α energy gain -0.3396679E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9850819339298014E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010026 0.010097 0.010192 0.010244 0.010274 0.010298 0.010388 0.010427 0.010495 0.010595 0.010730 Highest eigenvalues 1.971104 2.157251 2.172236 2.408932 2.514902 2.530594 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -172.4566156 -0.172457E+03 0.385E-02 1.66 0.0 T 2 -172.4566077 0.787460E-05 0.403E-02 1.66 1.0 T 3 -172.4566193 -0.115788E-04 0.290E-02 1.67 1.0 T 4 -172.4566192 0.808137E-08 0.170E-02 1.67 1.0 T 5 -172.4566234 -0.412590E-05 0.593E-03 1.67 1.5 T 6 -172.4566237 -0.288840E-06 0.276E-03 1.67 3.2 T 7 -172.4566238 -0.102900E-06 0.126E-03 1.67 7.1 T 8 -172.4566238 -0.177416E-07 0.358E-04 1.67 24.9 T 9 -172.4566238 0.530406E-09 0.299E-04 1.67 29.8 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.072 sec * total energy : -170.4576709 Eh change -0.1368878E-03 Eh gradient norm : 0.0030949 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0423366 α lambda -0.4214641E-04 maximum displ.: 0.0197717 α in ANC's #3, #21, #12, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -172.4572988 -0.172457E+03 0.700E-03 1.66 0.0 T 2 -172.4572985 0.286301E-06 0.972E-03 1.66 1.0 T 3 -172.4572992 -0.769513E-06 0.306E-03 1.66 2.9 T 4 -172.4572992 0.339154E-07 0.181E-03 1.66 4.9 T 5 -172.4572993 -0.576253E-07 0.143E-03 1.66 6.2 T 6 -172.4572993 -0.144120E-07 0.191E-04 1.66 46.6 T 7 -172.4572993 -0.112152E-09 0.194E-04 1.66 46.0 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.072 sec * total energy : -170.4577054 Eh change -0.3451689E-04 Eh gradient norm : 0.0018232 Eh/α predicted -0.2118054E-04 ( -38.64%) displ. norm : 0.2107580 α lambda -0.9440236E-04 maximum displ.: 0.1054838 α in ANC's #3, #21, #1, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -172.4587092 -0.172459E+03 0.270E-02 1.65 0.0 T 2 -172.4587027 0.645906E-05 0.350E-02 1.66 1.0 T 3 -172.4587154 -0.126328E-04 0.130E-02 1.65 1.0 T 4 -172.4587139 0.144840E-05 0.129E-02 1.65 1.0 T 5 -172.4587158 -0.186973E-05 0.227E-03 1.65 3.9 T 6 -172.4587160 -0.245170E-06 0.117E-03 1.65 7.6 T 7 -172.4587161 -0.125818E-07 0.110E-03 1.65 8.1 T 8 -172.4587161 -0.169665E-07 0.519E-04 1.65 17.2 T 9 -172.4587161 -0.273349E-08 0.374E-04 1.65 23.8 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.073 sec * total energy : -170.4577590 Eh change -0.5353077E-04 Eh gradient norm : 0.0040517 Eh/α predicted -0.4813464E-04 ( -10.08%) displ. norm : 0.0529849 α lambda -0.4205597E-04 maximum displ.: 0.0294076 α in ANC's #3, #1, #12, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -172.4580363 -0.172458E+03 0.849E-03 1.65 0.0 T 2 -172.4580359 0.458513E-06 0.130E-02 1.65 1.0 T 3 -172.4580372 -0.127674E-05 0.349E-03 1.65 2.6 T 4 -172.4580370 0.122829E-06 0.277E-03 1.65 3.2 T 5 -172.4580371 -0.109423E-06 0.136E-03 1.65 6.6 T 6 -172.4580372 -0.654313E-07 0.477E-04 1.65 18.7 T 7 -172.4580372 -0.229772E-08 0.305E-04 1.65 29.2 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.072 sec * total energy : -170.4577896 Eh change -0.3063219E-04 Eh gradient norm : 0.0029180 Eh/α predicted -0.2108714E-04 ( -31.16%) displ. norm : 0.0974291 α lambda -0.5408579E-04 maximum displ.: 0.0577273 α in ANC's #3, #1, #12, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -172.4571748 -0.172457E+03 0.112E-02 1.66 0.0 T 2 -172.4571737 0.111695E-05 0.190E-02 1.65 1.0 T 3 -172.4571764 -0.269099E-05 0.495E-03 1.65 1.8 T 4 -172.4571760 0.443460E-06 0.586E-03 1.65 1.5 T 5 -172.4571765 -0.502549E-06 0.181E-03 1.65 4.9 T 6 -172.4571765 -0.548646E-07 0.106E-03 1.65 8.4 T 7 -172.4571765 -0.143779E-07 0.376E-04 1.65 23.7 T 8 -172.4571765 0.180017E-08 0.283E-04 1.65 31.5 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.072 sec * total energy : -170.4578292 Eh change -0.3963928E-04 Eh gradient norm : 0.0014578 Eh/α predicted -0.2730031E-04 ( -31.13%) displ. norm : 0.2126143 α lambda -0.4387246E-04 maximum displ.: 0.1274166 α in ANC's #3, #1, #12, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -172.4566994 -0.172457E+03 0.210E-02 1.67 0.0 T 2 -172.4566916 0.779753E-05 0.362E-02 1.66 1.0 T 3 -172.4567041 -0.124331E-04 0.945E-03 1.66 1.0 T 4 -172.4567019 0.218349E-05 0.109E-02 1.66 1.0 T 5 -172.4567042 -0.235205E-05 0.305E-03 1.66 2.9 T 6 -172.4567044 -0.124725E-06 0.175E-03 1.66 5.1 T 7 -172.4567044 -0.360465E-07 0.578E-04 1.66 15.4 T 8 -172.4567044 -0.303069E-08 0.373E-04 1.66 23.9 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.072 sec * total energy : -170.4578734 Eh change -0.4414693E-04 Eh gradient norm : 0.0028556 Eh/α predicted -0.2238022E-04 ( -49.31%) displ. norm : 0.1256837 α lambda -0.3345130E-04 maximum displ.: 0.0759368 α in ANC's #3, #1, #12, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -172.4571723 -0.172457E+03 0.106E-02 1.66 0.0 T 2 -172.4571702 0.205607E-05 0.155E-02 1.66 1.0 T 3 -172.4571730 -0.278854E-05 0.602E-03 1.66 1.5 T 4 -172.4571725 0.477272E-06 0.513E-03 1.66 1.7 T 5 -172.4571731 -0.551798E-06 0.138E-03 1.66 6.5 T 6 -172.4571731 -0.235518E-07 0.633E-04 1.66 14.1 T 7 -172.4571731 -0.254866E-08 0.397E-04 1.66 22.5 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.072 sec * total energy : -170.4579037 Eh change -0.3035339E-04 Eh gradient norm : 0.0024988 Eh/α predicted -0.1699118E-04 ( -44.02%) displ. norm : 0.2339437 α lambda -0.6543437E-04 maximum displ.: 0.1394729 α in ANC's #3, #1, #12, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -172.4582277 -0.172458E+03 0.185E-02 1.66 0.0 T 2 -172.4582234 0.431793E-05 0.223E-02 1.66 1.0 T 3 -172.4582288 -0.538234E-05 0.123E-02 1.66 1.0 T 4 -172.4582285 0.235919E-06 0.954E-03 1.66 1.0 T 5 -172.4582295 -0.985841E-06 0.148E-03 1.66 6.0 T 6 -172.4582295 -0.230673E-07 0.931E-04 1.66 9.6 T 7 -172.4582295 -0.608975E-08 0.467E-04 1.66 19.1 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.072 sec * total energy : -170.4579584 Eh change -0.5464810E-04 Eh gradient norm : 0.0015035 Eh/α predicted -0.3450897E-04 ( -36.85%) displ. norm : 0.4716512 α lambda -0.6978874E-04 maximum displ.: 0.2815038 α in ANC's #3, #1, #9, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -172.4586373 -0.172459E+03 0.359E-02 1.66 0.0 T 2 -172.4586292 0.814082E-05 0.373E-02 1.67 1.0 T 3 -172.4586384 -0.917288E-05 0.252E-02 1.66 1.0 T 4 -172.4586409 -0.253039E-05 0.193E-02 1.66 1.0 T 5 -172.4586425 -0.156733E-05 0.250E-03 1.66 3.6 T 6 -172.4586426 -0.923946E-07 0.146E-03 1.66 6.1 T 7 -172.4586426 -0.139064E-07 0.736E-04 1.66 12.1 T 8 -172.4586426 -0.141836E-08 0.443E-04 1.66 20.1 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.072 sec * total energy : -170.4580360 Eh change -0.7757229E-04 Eh gradient norm : 0.0022517 Eh/α predicted -0.3834572E-04 ( -50.57%) displ. norm : 0.2473330 α lambda -0.4678106E-04 maximum displ.: 0.1499187 α in ANC's #3, #1, #9, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -172.4586043 -0.172459E+03 0.182E-02 1.66 0.0 T 2 -172.4586037 0.601659E-06 0.166E-02 1.66 1.0 T 3 -172.4586043 -0.658424E-06 0.121E-02 1.66 1.0 T 4 -172.4586048 -0.430219E-06 0.788E-03 1.66 1.1 T 5 -172.4586051 -0.308014E-06 0.180E-03 1.66 4.9 T 6 -172.4586051 -0.290620E-07 0.611E-04 1.66 14.6 T 7 -172.4586051 -0.592507E-09 0.420E-04 1.66 21.2 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.072 sec * total energy : -170.4580758 Eh change -0.3984286E-04 Eh gradient norm : 0.0020583 Eh/α predicted -0.2482447E-04 ( -37.69%) displ. norm : 0.2557638 α lambda -0.5037578E-04 maximum displ.: 0.1566720 α in ANC's #3, #1, #12, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -172.4585245 -0.172459E+03 0.192E-02 1.65 0.0 T 2 -172.4585238 0.775778E-06 0.184E-02 1.66 1.0 T 3 -172.4585249 -0.118725E-05 0.124E-02 1.66 1.0 T 4 -172.4585254 -0.445480E-06 0.615E-03 1.66 1.4 T 5 -172.4585256 -0.173281E-06 0.185E-03 1.66 4.8 T 6 -172.4585256 -0.283529E-07 0.527E-04 1.66 16.9 T 7 -172.4585256 -0.152579E-08 0.452E-04 1.66 19.7 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.073 sec * total energy : -170.4581198 Eh change -0.4397282E-04 Eh gradient norm : 0.0014891 Eh/α predicted -0.2683827E-04 ( -38.97%) displ. norm : 0.4312492 α lambda -0.5546784E-04 maximum displ.: 0.2682275 α in ANC's #3, #1, #12, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -172.4578768 -0.172458E+03 0.327E-02 1.65 0.0 T 2 -172.4578725 0.433812E-05 0.330E-02 1.65 1.0 T 3 -172.4578786 -0.605652E-05 0.223E-02 1.65 1.0 T 4 -172.4578797 -0.115372E-05 0.138E-02 1.65 1.0 T 5 -172.4578808 -0.105660E-05 0.444E-03 1.65 2.0 T 6 -172.4578810 -0.187005E-06 0.139E-03 1.65 6.4 T 7 -172.4578810 -0.169505E-07 0.836E-04 1.65 10.7 T 8 -172.4578810 -0.985204E-08 0.275E-04 1.65 32.4 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.073 sec * total energy : -170.4581841 Eh change -0.6432298E-04 Eh gradient norm : 0.0014341 Eh/α predicted -0.3002763E-04 ( -53.32%) displ. norm : 0.3302577 α lambda -0.3896615E-04 maximum displ.: 0.2108695 α in ANC's #3, #1, #10, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -172.4576465 -0.172458E+03 0.248E-02 1.65 0.0 T 2 -172.4576430 0.353550E-05 0.257E-02 1.65 1.0 T 3 -172.4576477 -0.469631E-05 0.182E-02 1.66 1.0 T 4 -172.4576479 -0.265698E-06 0.111E-02 1.66 1.0 T 5 -172.4576492 -0.128136E-05 0.412E-03 1.65 2.2 T 6 -172.4576494 -0.173834E-06 0.121E-03 1.65 7.3 T 7 -172.4576494 -0.137560E-07 0.622E-04 1.66 14.3 T 8 -172.4576494 -0.119415E-07 0.251E-04 1.65 35.5 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.072 sec * total energy : -170.4582332 Eh change -0.4913727E-04 Eh gradient norm : 0.0016265 Eh/α predicted -0.2042819E-04 ( -58.43%) displ. norm : 0.3566538 α lambda -0.4727197E-04 maximum displ.: 0.2298636 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -172.4577617 -0.172458E+03 0.279E-02 1.66 0.0 T 2 -172.4577556 0.607032E-05 0.296E-02 1.66 1.0 T 3 -172.4577631 -0.753103E-05 0.215E-02 1.66 1.0 T 4 -172.4577618 0.127762E-05 0.133E-02 1.66 1.0 T 5 -172.4577654 -0.353769E-05 0.484E-03 1.66 1.8 T 6 -172.4577656 -0.252288E-06 0.132E-03 1.66 6.8 T 7 -172.4577657 -0.153919E-07 0.776E-04 1.66 11.5 T 8 -172.4577657 -0.145527E-07 0.305E-04 1.66 29.2 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.072 sec * total energy : -170.4582920 Eh change -0.5878680E-04 Eh gradient norm : 0.0016708 Eh/α predicted -0.2497429E-04 ( -57.52%) displ. norm : 0.4145637 α lambda -0.5081393E-04 maximum displ.: 0.2682385 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -172.4573448 -0.172457E+03 0.329E-02 1.66 0.0 T 2 -172.4573374 0.739167E-05 0.334E-02 1.66 1.0 T 3 -172.4573450 -0.758082E-05 0.269E-02 1.66 1.0 T 4 -172.4573432 0.173911E-05 0.155E-02 1.66 1.0 T 5 -172.4573491 -0.584171E-05 0.485E-03 1.66 1.8 T 6 -172.4573493 -0.262871E-06 0.139E-03 1.66 6.4 T 7 -172.4573494 -0.112898E-07 0.969E-04 1.66 9.2 T 8 -172.4573494 -0.143528E-07 0.397E-04 1.66 22.4 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.072 sec * total energy : -170.4583508 Eh change -0.5875040E-04 Eh gradient norm : 0.0019648 Eh/α predicted -0.2735250E-04 ( -53.44%) displ. norm : 0.3588183 α lambda -0.3955137E-04 maximum displ.: 0.2347466 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -172.4576286 -0.172458E+03 0.273E-02 1.67 0.0 T 2 -172.4576244 0.418273E-05 0.250E-02 1.66 1.0 T 3 -172.4576256 -0.122731E-05 0.257E-02 1.67 1.0 T 4 -172.4576261 -0.518184E-06 0.116E-02 1.67 1.0 T 5 -172.4576310 -0.488179E-05 0.287E-03 1.67 3.1 T 6 -172.4576311 -0.915409E-07 0.104E-03 1.67 8.5 T 7 -172.4576311 -0.300437E-08 0.737E-04 1.67 12.1 T 8 -172.4576311 -0.635285E-08 0.430E-04 1.67 20.7 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.073 sec * total energy : -170.4583963 Eh change -0.4555058E-04 Eh gradient norm : 0.0018182 Eh/α predicted -0.2090951E-04 ( -54.10%) displ. norm : 0.3155239 α lambda -0.3591250E-04 maximum displ.: 0.2078392 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -172.4581988 -0.172458E+03 0.227E-02 1.67 0.0 T 2 -172.4581988 0.303235E-07 0.158E-02 1.67 1.0 T 3 -172.4581941 0.468612E-05 0.241E-02 1.67 1.0 T 4 -172.4581997 -0.556793E-05 0.429E-03 1.67 2.1 T 5 -172.4581999 -0.228303E-06 0.166E-03 1.67 5.4 T 6 -172.4581999 -0.246805E-07 0.652E-04 1.67 13.7 T 7 -172.4581999 0.204304E-08 0.546E-04 1.67 16.3 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.073 sec * total energy : -170.4584385 Eh change -0.4221977E-04 Eh gradient norm : 0.0012231 Eh/α predicted -0.1875412E-04 ( -55.58%) displ. norm : 0.3192683 α lambda -0.3404940E-04 maximum displ.: 0.2101652 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -172.4582836 -0.172458E+03 0.215E-02 1.67 0.0 T 2 -172.4582840 -0.423510E-06 0.142E-02 1.67 1.0 T 3 -172.4582812 0.279060E-05 0.200E-02 1.67 1.0 T 4 -172.4582844 -0.324258E-05 0.315E-03 1.67 2.8 T 5 -172.4582846 -0.201327E-06 0.307E-03 1.67 2.9 T 6 -172.4582847 -0.397516E-07 0.548E-04 1.67 16.3 T 7 -172.4582847 -0.105314E-08 0.451E-04 1.67 19.8 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.072 sec * total energy : -170.4584792 Eh change -0.4070119E-04 Eh gradient norm : 0.0010850 Eh/α predicted -0.1779969E-04 ( -56.27%) displ. norm : 0.3065244 α lambda -0.2867742E-04 maximum displ.: 0.2013536 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -172.4584174 -0.172458E+03 0.194E-02 1.67 0.0 T 2 -172.4584179 -0.526230E-06 0.136E-02 1.66 1.0 T 3 -172.4584168 0.110003E-05 0.194E-02 1.66 1.0 T 4 -172.4584181 -0.131397E-05 0.369E-03 1.66 2.4 T 5 -172.4584185 -0.411704E-06 0.191E-03 1.66 4.7 T 6 -172.4584186 -0.513496E-07 0.689E-04 1.66 12.9 T 7 -172.4584186 -0.492153E-08 0.446E-04 1.66 20.0 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.072 sec * total energy : -170.4585137 Eh change -0.3448150E-04 Eh gradient norm : 0.0011199 Eh/α predicted -0.1493989E-04 ( -56.67%) displ. norm : 0.2797067 α lambda -0.2436674E-04 maximum displ.: 0.1832961 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -172.4581900 -0.172458E+03 0.177E-02 1.66 0.0 T 2 -172.4581901 -0.192773E-06 0.148E-02 1.65 1.0 T 3 -172.4581903 -0.137134E-06 0.150E-02 1.66 1.0 T 4 -172.4581906 -0.280999E-06 0.427E-03 1.66 2.1 T 5 -172.4581911 -0.500211E-06 0.245E-03 1.66 3.6 T 6 -172.4581912 -0.932683E-07 0.570E-04 1.66 15.6 T 7 -172.4581912 -0.403344E-08 0.374E-04 1.66 23.8 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.072 sec * total energy : -170.4585433 Eh change -0.2960263E-04 Eh gradient norm : 0.0012102 Eh/α predicted -0.1261007E-04 ( -57.40%) displ. norm : 0.2944503 α lambda -0.2517916E-04 maximum displ.: 0.1898881 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -172.4585077 -0.172459E+03 0.186E-02 1.66 0.0 T 2 -172.4585072 0.458373E-06 0.173E-02 1.65 1.0 T 3 -172.4585083 -0.107398E-05 0.135E-02 1.65 1.0 T 4 -172.4585083 0.296476E-07 0.473E-03 1.65 1.9 T 5 -172.4585089 -0.648705E-06 0.271E-03 1.65 3.3 T 6 -172.4585090 -0.124719E-06 0.599E-04 1.65 14.9 T 7 -172.4585091 -0.353833E-08 0.575E-04 1.65 15.5 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.072 sec * total energy : -170.4585736 Eh change -0.3031340E-04 Eh gradient norm : 0.0010242 Eh/α predicted -0.1307815E-04 ( -56.86%) displ. norm : 0.3523865 α lambda -0.2827437E-04 maximum displ.: 0.2244308 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -172.4580226 -0.172458E+03 0.234E-02 1.65 0.0 T 2 -172.4580211 0.147515E-05 0.241E-02 1.64 1.0 T 3 -172.4580242 -0.311506E-05 0.153E-02 1.64 1.0 T 4 -172.4580236 0.634414E-06 0.641E-03 1.65 1.4 T 5 -172.4580248 -0.128645E-05 0.339E-03 1.64 2.6 T 6 -172.4580251 -0.210002E-06 0.856E-04 1.64 10.4 T 7 -172.4580251 -0.247249E-08 0.709E-04 1.64 12.6 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.072 sec * total energy : -170.4586069 Eh change -0.3329861E-04 Eh gradient norm : 0.0010256 Eh/α predicted -0.1492236E-04 ( -55.19%) displ. norm : 0.4225619 α lambda -0.3099024E-04 maximum displ.: 0.2646111 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -172.4582854 -0.172458E+03 0.281E-02 1.64 0.0 T 2 -172.4582826 0.278279E-05 0.279E-02 1.63 1.0 T 3 -172.4582869 -0.426929E-05 0.177E-02 1.64 1.0 T 4 -172.4582872 -0.277483E-06 0.413E-03 1.64 2.2 T 5 -172.4582880 -0.858447E-06 0.306E-03 1.64 2.9 T 6 -172.4582883 -0.281637E-06 0.918E-04 1.64 9.7 T 7 -172.4582883 -0.122956E-07 0.867E-04 1.64 10.3 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.072 sec * total energy : -170.4586414 Eh change -0.3444269E-04 Eh gradient norm : 0.0014047 Eh/α predicted -0.1672612E-04 ( -51.44%) displ. norm : 0.4170962 α lambda -0.2812155E-04 maximum displ.: 0.2571117 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -172.4583134 -0.172458E+03 0.284E-02 1.64 0.0 T 2 -172.4583102 0.316047E-05 0.283E-02 1.63 1.0 T 3 -172.4583151 -0.491963E-05 0.176E-02 1.64 1.0 T 4 -172.4583156 -0.491284E-06 0.750E-03 1.64 1.2 T 5 -172.4583166 -0.974901E-06 0.131E-03 1.63 6.8 T 6 -172.4583167 -0.772818E-07 0.906E-04 1.63 9.8 T 7 -172.4583167 -0.236346E-07 0.553E-04 1.63 16.1 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.071 sec * total energy : -170.4586721 Eh change -0.3072070E-04 Eh gradient norm : 0.0015265 Eh/α predicted -0.1515255E-04 ( -50.68%) displ. norm : 0.3868593 α lambda -0.2760545E-04 maximum displ.: 0.2296364 α in ANC's #3, #2, #1, ... * RMSD in coord.: 0.5517225 α energy gain -0.1138072E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0040645989050552E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010087 0.010115 0.010241 0.010271 0.010337 0.010345 0.010425 0.010495 0.010591 0.010705 0.010776 Highest eigenvalues 1.967601 2.163007 2.172675 2.410873 2.514703 2.527218 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -172.4587379 -0.172459E+03 0.288E-02 1.64 0.0 T 2 -172.4587317 0.614723E-05 0.343E-02 1.63 1.0 T 3 -172.4587401 -0.831436E-05 0.170E-02 1.63 1.0 T 4 -172.4587393 0.768029E-06 0.148E-02 1.64 1.0 T 5 -172.4587410 -0.174935E-05 0.124E-03 1.63 7.2 T 6 -172.4587411 -0.234153E-07 0.848E-04 1.63 10.5 T 7 -172.4587411 -0.111424E-07 0.532E-04 1.63 16.7 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.072 sec * total energy : -170.4587020 Eh change -0.2992720E-04 Eh gradient norm : 0.0016581 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0316067 α lambda -0.2644865E-05 maximum displ.: 0.0113422 α in ANC's #5, #2, #10, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -172.4589417 -0.172459E+03 0.583E-03 1.63 0.0 T 2 -172.4589410 0.702009E-06 0.121E-02 1.63 1.0 T 3 -172.4589421 -0.102753E-05 0.206E-03 1.63 4.3 T 4 -172.4589420 0.324241E-07 0.199E-03 1.63 4.5 T 5 -172.4589421 -0.391721E-07 0.102E-03 1.63 8.7 T 6 -172.4589421 -0.106780E-07 0.288E-04 1.63 30.9 T 7 -172.4589421 -0.820592E-09 0.160E-04 1.63 55.7 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.072 sec * total energy : -170.4587141 Eh change -0.1208439E-04 Eh gradient norm : 0.0008794 Eh/α predicted -0.5286979E-05 ( -56.25%) displ. norm : 0.0923015 α lambda -0.1884265E-04 maximum displ.: 0.0347745 α in ANC's #2, #5, #10, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -172.4587728 -0.172459E+03 0.154E-02 1.63 0.0 T 2 -172.4587660 0.684221E-05 0.345E-02 1.64 1.0 T 3 -172.4587750 -0.908222E-05 0.502E-03 1.64 1.8 T 4 -172.4587748 0.259770E-06 0.539E-03 1.64 1.7 T 5 -172.4587751 -0.325645E-06 0.266E-03 1.64 3.3 T 6 -172.4587752 -0.716012E-07 0.741E-04 1.64 12.0 T 7 -172.4587752 -0.474083E-08 0.433E-04 1.64 20.6 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.072 sec * total energy : -170.4587318 Eh change -0.1768133E-04 Eh gradient norm : 0.0012826 Eh/α predicted -0.9457636E-05 ( -46.51%) displ. norm : 0.0718217 α lambda -0.8471990E-05 maximum displ.: 0.0301406 α in ANC's #2, #10, #5, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -172.4584507 -0.172458E+03 0.996E-03 1.64 0.0 T 2 -172.4584472 0.351513E-05 0.227E-02 1.64 1.0 T 3 -172.4584520 -0.476613E-05 0.361E-03 1.64 2.5 T 4 -172.4584518 0.132789E-06 0.382E-03 1.64 2.3 T 5 -172.4584520 -0.201368E-06 0.207E-03 1.64 4.3 T 6 -172.4584521 -0.426177E-07 0.528E-04 1.64 16.9 T 7 -172.4584521 -0.245754E-08 0.312E-04 1.64 28.6 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.072 sec * total energy : -170.4587391 Eh change -0.7262284E-05 Eh gradient norm : 0.0010164 Eh/α predicted -0.4246505E-05 ( -41.53%) displ. norm : 0.0652559 α lambda -0.6120086E-05 maximum displ.: 0.0298334 α in ANC's #2, #10, #5, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -172.4582685 -0.172458E+03 0.630E-03 1.64 0.0 T 2 -172.4582672 0.133487E-05 0.116E-02 1.64 1.0 T 3 -172.4582691 -0.192690E-05 0.281E-03 1.64 3.2 T 4 -172.4582688 0.313156E-06 0.340E-03 1.64 2.6 T 5 -172.4582691 -0.337987E-06 0.143E-03 1.64 6.2 T 6 -172.4582691 -0.186803E-07 0.528E-04 1.64 16.9 T 7 -172.4582692 -0.408104E-08 0.276E-04 1.64 32.2 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.072 sec * total energy : -170.4587452 Eh change -0.6159256E-05 Eh gradient norm : 0.0008266 Eh/α predicted -0.3271887E-05 ( -46.88%) displ. norm : 0.0794057 α lambda -0.7650977E-05 maximum displ.: 0.0373188 α in ANC's #2, #10, #7, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -172.4582649 -0.172458E+03 0.643E-03 1.64 0.0 T 2 -172.4582645 0.417846E-06 0.835E-03 1.64 1.1 T 3 -172.4582653 -0.815755E-06 0.412E-03 1.64 2.2 T 4 -172.4582651 0.185578E-06 0.311E-03 1.64 2.9 T 5 -172.4582653 -0.227584E-06 0.128E-03 1.64 7.0 T 6 -172.4582653 -0.163441E-07 0.517E-04 1.64 17.2 T 7 -172.4582653 -0.267130E-08 0.282E-04 1.64 31.6 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.072 sec * total energy : -170.4587531 Eh change -0.7864811E-05 Eh gradient norm : 0.0008389 Eh/α predicted -0.3837479E-05 ( -51.21%) displ. norm : 0.1089781 α lambda -0.9010124E-05 maximum displ.: 0.0517378 α in ANC's #2, #10, #7, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -172.4583219 -0.172458E+03 0.908E-03 1.64 0.0 T 2 -172.4583211 0.761868E-06 0.828E-03 1.64 1.1 T 3 -172.4583218 -0.674601E-06 0.759E-03 1.64 1.2 T 4 -172.4583225 -0.665476E-06 0.426E-03 1.64 2.1 T 5 -172.4583226 -0.135676E-06 0.171E-03 1.64 5.2 T 6 -172.4583226 -0.207650E-07 0.906E-04 1.64 9.8 T 7 -172.4583226 -0.995539E-08 0.397E-04 1.64 22.5 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.071 sec * total energy : -170.4587614 Eh change -0.8312740E-05 Eh gradient norm : 0.0010095 Eh/α predicted -0.4531981E-05 ( -45.48%) displ. norm : 0.1016287 α lambda -0.7269996E-05 maximum displ.: 0.0499326 α in ANC's #2, #10, #7, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -172.4584112 -0.172458E+03 0.865E-03 1.64 0.0 T 2 -172.4584112 0.830321E-07 0.653E-03 1.64 1.4 T 3 -172.4584107 0.440848E-06 0.862E-03 1.65 1.0 T 4 -172.4584114 -0.736175E-06 0.335E-03 1.65 2.7 T 5 -172.4584116 -0.169895E-06 0.146E-03 1.64 6.1 T 6 -172.4584116 -0.174778E-07 0.399E-04 1.64 22.3 T 7 -172.4584116 0.599158E-09 0.243E-04 1.64 36.6 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.072 sec * total energy : -170.4587673 Eh change -0.5879685E-05 Eh gradient norm : 0.0010168 Eh/α predicted -0.3652371E-05 ( -37.88%) displ. norm : 0.0691884 α lambda -0.4867074E-05 maximum displ.: 0.0357416 α in ANC's #2, #10, #7, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -172.4585463 -0.172459E+03 0.604E-03 1.64 0.0 T 2 -172.4585462 0.106767E-06 0.720E-03 1.64 1.2 T 3 -172.4585464 -0.205642E-06 0.347E-03 1.64 2.6 T 4 -172.4585464 -0.168794E-08 0.198E-03 1.64 4.5 T 5 -172.4585465 -0.322125E-07 0.350E-04 1.64 25.5 T 6 -172.4585465 -0.183744E-08 0.205E-04 1.64 43.4 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.073 sec * total energy : -170.4587730 Eh change -0.5737785E-05 Eh gradient norm : 0.0007164 Eh/α predicted -0.2441029E-05 ( -57.46%) displ. norm : 0.1063659 α lambda -0.6959422E-05 maximum displ.: 0.0559399 α in ANC's #2, #10, #7, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -172.4586418 -0.172459E+03 0.104E-02 1.64 0.0 T 2 -172.4586405 0.135985E-05 0.157E-02 1.64 1.0 T 3 -172.4586424 -0.191022E-05 0.516E-03 1.64 1.7 T 4 -172.4586422 0.224590E-06 0.554E-03 1.64 1.6 T 5 -172.4586424 -0.287254E-06 0.440E-04 1.64 20.3 T 6 -172.4586424 -0.406911E-08 0.346E-04 1.64 25.8 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.071 sec * total energy : -170.4587805 Eh change -0.7447016E-05 Eh gradient norm : 0.0008178 Eh/α predicted -0.3500376E-05 ( -53.00%) displ. norm : 0.1146319 α lambda -0.5404041E-05 maximum displ.: 0.0614251 α in ANC's #2, #10, #7, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -172.4585068 -0.172459E+03 0.105E-02 1.64 0.0 T 2 -172.4585060 0.765621E-06 0.142E-02 1.64 1.0 T 3 -172.4585072 -0.117622E-05 0.532E-03 1.64 1.7 T 4 -172.4585070 0.175910E-06 0.519E-03 1.64 1.7 T 5 -172.4585072 -0.240703E-06 0.110E-03 1.64 8.1 T 6 -172.4585073 -0.233989E-07 0.379E-04 1.64 23.5 T 7 -172.4585073 -0.290811E-09 0.323E-04 1.64 27.6 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.072 sec * total energy : -170.4587863 Eh change -0.5844645E-05 Eh gradient norm : 0.0008389 Eh/α predicted -0.2722359E-05 ( -53.42%) displ. norm : 0.1185603 α lambda -0.4710760E-05 maximum displ.: 0.0645428 α in ANC's #2, #10, #7, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -172.4584318 -0.172458E+03 0.102E-02 1.64 0.0 T 2 -172.4584302 0.160118E-05 0.142E-02 1.63 1.0 T 3 -172.4584324 -0.220352E-05 0.558E-03 1.63 1.6 T 4 -172.4584320 0.359767E-06 0.617E-03 1.64 1.4 T 5 -172.4584325 -0.452647E-06 0.565E-04 1.64 15.8 T 6 -172.4584325 -0.482729E-08 0.326E-04 1.63 27.3 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.073 sec * total energy : -170.4587916 Eh change -0.5337303E-05 Eh gradient norm : 0.0007079 Eh/α predicted -0.2372804E-05 ( -55.54%) displ. norm : 0.1215479 α lambda -0.4512782E-05 maximum displ.: 0.0670235 α in ANC's #2, #7, #10, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -172.4584445 -0.172458E+03 0.961E-03 1.63 0.0 T 2 -172.4584429 0.152633E-05 0.118E-02 1.63 1.0 T 3 -172.4584450 -0.202998E-05 0.612E-03 1.63 1.5 T 4 -172.4584446 0.339790E-06 0.603E-03 1.63 1.5 T 5 -172.4584452 -0.534510E-06 0.516E-04 1.63 17.3 T 6 -172.4584452 -0.757410E-09 0.344E-04 1.63 25.9 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.072 sec * total energy : -170.4587967 Eh change -0.5059921E-05 Eh gradient norm : 0.0005276 Eh/α predicted -0.2272404E-05 ( -55.09%) displ. norm : 0.1119618 α lambda -0.3659322E-05 maximum displ.: 0.0627081 α in ANC's #2, #7, #10, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -172.4585328 -0.172459E+03 0.839E-03 1.63 0.0 T 2 -172.4585315 0.123041E-05 0.955E-03 1.63 1.0 T 3 -172.4585331 -0.157956E-05 0.595E-03 1.63 1.5 T 4 -172.4585327 0.376684E-06 0.498E-03 1.63 1.8 T 5 -172.4585333 -0.623114E-06 0.356E-04 1.63 25.0 T 6 -172.4585334 -0.149689E-08 0.337E-04 1.63 26.5 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.072 sec * total energy : -170.4588007 Eh change -0.4008351E-05 Eh gradient norm : 0.0005403 Eh/α predicted -0.1843292E-05 ( -54.01%) displ. norm : 0.0974543 α lambda -0.3071967E-05 maximum displ.: 0.0551147 α in ANC's #2, #7, #10, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 80 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0518447 Eh -32.5330 kcal/mol total RMSD : 1.5644117 a0 0.8279 Å total power (kW/mol): -1.7014772 (step) -8.7895 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 15.487 sec optimizer setup ... 0 min, 0.001 sec ( 0.007%) model hessian ... 0 min, 0.762 sec ( 4.918%) ANC generation ... 0 min, 0.046 sec ( 0.298%) coordinate transformation ... 0 min, 0.008 sec ( 0.053%) single point calculation ... 0 min, 14.592 sec ( 94.225%) optimization log ... 0 min, 0.033 sec ( 0.210%) hessian update ... 0 min, 0.006 sec ( 0.040%) rational function ... 0 min, 0.023 sec ( 0.147%) ================ final structure: ================ 126 xtb: 6.5.1 (b24c23e) N -3.04484875756068 -4.16946138968930 1.81175075049276 C -2.29804655264453 -5.20448736843643 1.11913846401482 C -2.26754725537026 -6.46525818272656 1.97565134185531 N -3.53099134011522 -6.58612454424091 2.69632330426659 C -4.66065538037751 -6.88240694615822 1.81845389783042 C -5.94365552915685 -6.58470035928129 2.59197784878200 N -5.75175745410106 -5.37466969922775 3.37568316164821 Mo -4.00414462052990 -4.48813319594486 3.48743214506643 N -3.00700616231178 -5.39983975784630 4.91468059782091 C -3.50925774727898 -6.75322434557526 5.12642371810695 C -3.40918075777596 -7.54229648827686 3.80527019639116 H -4.56093675408145 -6.71563674968858 5.44865594162491 H -2.95484452768174 -7.27424110617483 5.91025506040515 H -4.19010233467680 -8.30427695034385 3.75769201140733 H -2.44534171248561 -8.05641990718817 3.74758920565662 H -6.77118578103151 -6.48369704984075 1.87914175366536 H -6.17545937924327 -7.43023867386223 3.25669441906607 H -4.61237143747223 -6.22080598879563 0.94705599892841 H -4.64720109264756 -7.92574585725468 1.47144691357870 H -1.26514739017342 -4.88958549510500 0.92901649327197 H -2.75176625811754 -5.42801702404839 0.14184091442898 H -1.46975808601693 -6.36216938007824 2.71954258345054 H -2.06801479513100 -7.34998925097133 1.35390547323647 C -2.66095438532354 3.19455246290264 3.47620662342313 C -3.60976857710965 3.11277853534031 2.28672459122334 C -4.91090315410934 2.38565046869952 2.63666718305883 O -4.70722265502984 1.02475397707952 2.98310331156917 C -4.62993078147281 0.13080230455456 1.90756418306983 O -4.80450113122860 0.53428011977450 0.74868117401033 N -4.39060023043599 -1.07627606065672 2.34264133976344 C -4.31700405627951 -2.12652909017820 1.36668851980563 C -2.91532496546480 -2.81671611850554 1.23527087982344 C -2.49137434189344 -2.75565158337962 -0.25783648212483 C -0.98867964391698 -2.57854735873679 -0.47846792342785 C -0.52148215349217 -1.23057779077544 0.08220179288425 C -1.33215618228558 -0.83806248412666 1.32558729736380 C -1.85747655751458 -2.06303987600587 2.06305547939333 C -7.61301003869088 0.69795871199788 10.21091906705669 C -8.01068033086247 -0.56739527183590 9.46011156888913 C -7.11319175073552 -0.78497643301736 8.24795922773222 O -7.55323178317199 -1.95207605182266 7.53676976239007 C -6.62356638859631 -2.71506927597266 6.94499546334735 O -5.42742709272386 -2.50395703811362 6.95348495673799 N -7.20531169018290 -3.79285098873488 6.37158663856946 C -6.46575651660777 -4.70873996408963 5.54805527051654 C -6.93753319811870 -4.84055203450826 4.07270610195591 C -8.20836271194492 -5.72329167162600 4.04965369765603 C -9.12060163042582 -5.42971733505637 2.85950869416145 C -9.73089190828344 -4.03018327105026 2.97923388940838 C -8.75679968033866 -3.05068072655370 3.65027373383159 C -7.29980083230071 -3.46813030261556 3.45542529617510 C -3.77076198776166 2.76261457148122 7.63483932023647 C -3.89382170056761 1.46815051362069 6.84030545748529 C -2.58369931731534 0.69189434591644 6.83099070379139 O -2.76964819455957 -0.49536917714926 6.05619270867314 C -1.80435808213627 -1.43848357913612 6.15752315358561 O -0.80401893622115 -1.31036130375437 6.84380310775909 N -2.09529977785088 -2.48318365094487 5.37819406207593 C -1.30315087836506 -3.67772645360869 5.33632831280251 C -1.98941772358598 -4.96198934896662 5.87175347153273 C -2.65265617669717 -4.68210593337778 7.23609658862526 C -1.64431175884386 -4.35678517453370 8.33936218651551 C -0.50019394823203 -5.38530852072404 8.41907915489931 C -0.71181308506218 -6.54577829668864 7.45160118666062 C -0.84958343840259 -6.01761057097257 6.02520651602913 H -3.09615275663075 3.80677122187063 4.26222473856206 H -1.71015303007912 3.62781667772955 3.17604827554584 H -2.48294113079757 2.19614225800138 3.87273491830751 H -3.13681254850928 2.57218666572578 1.46336456992457 H -3.86430443064439 4.11425069807796 1.93603847768938 H -5.59672517567961 2.43371058089728 1.78087970218011 H -5.38251605308657 2.83632447589705 3.51496428677992 H -4.39906272727814 -1.88852816631370 3.92959192240615 H -4.65119908945883 -1.74802313091159 0.38718501965382 H -5.01158365477719 -2.92387443399042 1.69210389263743 H -2.86863432177083 -3.61658001400817 -0.80975993649544 H -2.96973059510033 -1.87539316027556 -0.69193143145696 H -0.78279476406140 -2.62149276478596 -1.54880800939235 H -0.42334678636346 -3.38182264125650 -0.00681920417431 H 0.53812891805533 -1.29255095757882 0.33557041631785 H -0.63530170777550 -0.45281802892200 -0.67378229077237 H -2.18850593372588 -0.22364843448683 1.04209189086598 H -0.71708721125904 -0.23981627570661 2.00223654774112 H -1.02158038551221 -2.73616410965243 2.28861566814494 H -2.35147763548589 -1.76780274508720 2.98492967396476 H -7.69436890858985 1.56685133783415 9.56283492824404 H -6.58652686268377 0.62652158827927 10.56213921200668 H -8.26481360154066 0.84103079934242 11.06779926150018 H -9.04312312091817 -0.49221763810144 9.11665505005423 H -7.93296930402389 -1.43495510773881 10.11734145054555 H -6.06732019865301 -0.92821376533972 8.53988634537023 H -7.17009731286245 0.06691986598153 7.56052910873733 H -8.20640119666070 -3.87730777582030 6.45955464619491 H -6.49227868452007 -5.70500260374677 6.01269397607206 H -5.43798794140504 -4.31943198329193 5.51270156040754 H -7.95251127214865 -6.78035964758623 4.08670324268886 H -8.77318627927753 -5.50506675298148 4.95769371753808 H -9.91561118375486 -6.17453090900192 2.82276501298338 H -8.56121915895210 -5.49818367639384 1.92712985276225 H -9.99250444012389 -3.66893470868762 1.98479607485984 H -10.65009748301760 -4.07253300743094 3.56367965451593 H -8.97516422237862 -2.96655777043045 4.71444136905061 H -8.88061629861768 -2.05230842613631 3.22720845417538 H -6.63621529062775 -2.70545256326709 3.86683553881516 H -7.10055878126965 -3.52068413944853 2.37969965619911 H -4.71377876304821 3.30111452630703 7.61479564922962 H -2.99790168536788 3.39582453132740 7.20759375211952 H -3.51091807299152 2.54927597062913 8.66844593739935 H -4.66444852497469 0.82680069307619 7.27055237712676 H -4.17466619043289 1.66918401783895 5.80488658513943 H -2.27582675511263 0.40926781712975 7.84486700282520 H -1.77602778949515 1.28452723248784 6.38353490425676 H -3.02862697552768 -2.57172416506048 4.93403045757388 H -0.40214239562044 -3.47692780141096 5.92190804961858 H -1.01872731257423 -3.86747241536318 4.28752966454191 H -3.35043302766563 -3.84737453338943 7.11804705510199 H -3.23846021592779 -5.55631610904263 7.52732907354255 H -1.23784576643243 -3.35941367216742 8.16703612824104 H -2.18691419011408 -4.31818054483204 9.28526819118010 H -0.41502696228387 -5.77124731208556 9.43467946632614 H 0.44417845336858 -4.89615118967534 8.17576602174505 H -1.59319548672012 -7.11555128936015 7.74716571179189 H 0.14762400413609 -7.21605752469173 7.49838919281974 H -1.00054882937064 -6.84353415250934 5.33002284248258 H 0.09815679264907 -5.55244270959652 5.74951129807528 N -4.29719626421972 -2.88267976379022 4.07051493384461 Bond Distances (Angstroems) --------------------------- N1-C2=1.4521 N1-Mo8=1.9570 N1-C32=1.4762 C2-N1=1.4521 C2-C3=1.5245 C2-H20=1.0964 C2-H21=1.1004 C3-C2=1.5245 C3-N4=1.4595 C3-H22=1.0957 C3-H23=1.0996 N4-C3=1.4595 N4-C5=1.4610 N4-Mo8=2.2916 N4-C11=1.4693 C5-N4=1.4610 C5-C6=1.5274 C5-H18=1.0952 C5-H19=1.0996 C6-C5=1.5274 C6-N7=1.4544 C6-H16=1.0969 C6-H17=1.1002 N7-C6=1.4544 N7-Mo8=1.9628 N7-C46=1.4755 Mo8-N1=1.9570 Mo8-N4=2.2916 Mo8-N7=1.9628 Mo8-N9=1.9653 Mo8-C10=2.8393 Mo8-N126=1.7330 N9-Mo8=1.9653 N9-C10=1.4590 N9-C60=1.4640 C10-Mo8=2.8393 C10-N9=1.4590 C10-C11=1.5421 C10-H12=1.1006 C10-H13=1.0923 C11-N4=1.4693 C11-C10=1.5421 C11-H14=1.0921 C11-H15=1.0939 H12-C10=1.1006 H13-C10=1.0923 H14-C11=1.0921 H15-C11=1.0939 H16-C6=1.0969 H17-C6=1.1002 H18-C5=1.0952 H19-C5=1.0996 H20-C2=1.0964 H21-C2=1.1004 H22-C3=1.0957 H23-C3=1.0996 C24-C25=1.5237 C24-H66=1.0872 C24-H67=1.0871 C24-H68=1.0889 C25-C24=1.5237 C25-C26=1.5311 C25-H69=1.0926 C25-H70=1.0912 C26-C25=1.5311 C26-O27=1.4190 C26-H71=1.0977 C26-H72=1.0940 O27-C26=1.4190 O27-C28=1.4007 C28-O27=1.4007 C28-O29=1.2395 C28-N30=1.3052 O29-C28=1.2395 N30-C28=1.3052 N30-C31=1.4356 C31-N30=1.4356 C31-C32=1.5679 C31-H74=1.1020 C31-H75=1.1064 C32-N1=1.4762 C32-C31=1.5679 C32-C33=1.5533 C32-C37=1.5402 C33-C32=1.5533 C33-C34=1.5291 C33-H76=1.0900 C33-H77=1.0918 C34-C33=1.5291 C34-C35=1.5329 C34-H78=1.0908 C34-H79=1.0896 C35-C34=1.5329 C35-C36=1.5353 C35-H80=1.0912 C35-H81=1.0906 C36-C35=1.5353 C36-C37=1.5233 C36-H82=1.0914 C36-H83=1.0927 C37-C32=1.5402 C37-C36=1.5233 C37-H84=1.0967 C37-H85=1.0868 C38-C39=1.5241 C38-H86=1.0870 C38-H87=1.0873 C38-H88=1.0861 C39-C38=1.5241 C39-C40=1.5239 C39-H89=1.0907 C39-H90=1.0912 C40-C39=1.5239 C40-O41=1.4358 C40-H91=1.0953 C40-H92=1.0961 O41-C40=1.4358 O41-C42=1.3404 C42-O41=1.3404 C42-O43=1.2147 C42-N44=1.3523 O43-C42=1.2147 N44-C42=1.3523 N44-C45=1.4367 N44-H93=1.0085 C45-N44=1.4367 C45-C46=1.5545 C45-H94=1.0996 C45-H95=1.0996 C46-N7=1.4755 C46-C45=1.5545 C46-C47=1.5475 C46-C51=1.5478 C47-C46=1.5475 C47-C48=1.5280 C47-H96=1.0882 C47-H97=1.0914 C48-C47=1.5280 C48-C49=1.5315 C48-H98=1.0900 C48-H99=1.0895 C49-C48=1.5315 C49-C50=1.5358 C49-H100=1.0899 C49-H101=1.0901 C50-C49=1.5358 C50-C51=1.5281 C50-H102=1.0896 C50-H103=1.0914 C51-C46=1.5478 C51-C50=1.5281 C51-H104=1.0915 C51-H105=1.0953 C52-C53=1.5238 C52-H106=1.0861 C52-H107=1.0866 C52-H108=1.0869 C53-C52=1.5238 C53-C54=1.5229 C53-H109=1.0910 C53-H110=1.0915 C54-C53=1.5229 C54-O55=1.4299 C54-H111=1.0966 C54-H112=1.0972 O55-C54=1.4299 O55-C56=1.3533 C56-O55=1.3533 C56-O57=1.2199 C56-N58=1.3354 O57-C56=1.2199 N58-C56=1.3354 N58-C59=1.4339 N58-H113=1.0374 C59-N58=1.4339 C59-C60=1.5514 C59-H114=1.0932 C59-H115=1.1031 C60-N9=1.4640 C60-C59=1.5514 C60-C61=1.5426 C60-C65=1.5611 C61-C60=1.5426 C61-C62=1.5296 C61-H116=1.0944 C61-H117=1.0919 C62-C61=1.5296 C62-C63=1.5405 C62-H118=1.0907 C62-H119=1.0912 C63-C62=1.5405 C63-C64=1.5256 C63-H120=1.0898 C63-H121=1.0910 C64-C63=1.5256 C64-C65=1.5273 C64-H122=1.0903 C64-H123=1.0909 C65-C60=1.5611 C65-C64=1.5273 C65-H124=1.0901 C65-H125=1.0911 H66-C24=1.0872 H67-C24=1.0871 H68-C24=1.0889 H69-C25=1.0926 H70-C25=1.0912 H71-C26=1.0977 H72-C26=1.0940 H73-N126=1.0092 H74-C31=1.1020 H75-C31=1.1064 H76-C33=1.0900 H77-C33=1.0918 H78-C34=1.0908 H79-C34=1.0896 H80-C35=1.0912 H81-C35=1.0906 H82-C36=1.0914 H83-C36=1.0927 H84-C37=1.0967 H85-C37=1.0868 H86-C38=1.0870 H87-C38=1.0873 H88-C38=1.0861 H89-C39=1.0907 H90-C39=1.0912 H91-C40=1.0953 H92-C40=1.0961 H93-N44=1.0085 H94-C45=1.0996 H95-C45=1.0996 H96-C47=1.0882 H97-C47=1.0914 H98-C48=1.0900 H99-C48=1.0895 H100-C49=1.0899 H101-C49=1.0901 H102-C50=1.0896 H103-C50=1.0914 H104-C51=1.0915 H105-C51=1.0953 H106-C52=1.0861 H107-C52=1.0866 H108-C52=1.0869 H109-C53=1.0910 H110-C53=1.0915 H111-C54=1.0966 H112-C54=1.0972 H113-N58=1.0374 H114-C59=1.0932 H115-C59=1.1031 H116-C61=1.0944 H117-C61=1.0919 H118-C62=1.0907 H119-C62=1.0912 H120-C63=1.0898 H121-C63=1.0910 H122-C64=1.0903 H123-C64=1.0909 H124-C65=1.0901 H125-C65=1.0911 N126-Mo8=1.7330 N126-H73=1.0092 C H Rav=1.0928 sigma=0.0045 Rmin=1.0861 Rmax=1.1064 69 C C Rav=1.5359 sigma=0.0123 Rmin=1.5229 Rmax=1.5679 30 N H Rav=1.0184 sigma=0.0135 Rmin=1.0085 Rmax=1.0374 3 N C Rav=1.4314 sigma=0.0525 Rmin=1.3052 Rmax=1.4762 15 O C Rav=1.3392 sigma=0.0867 Rmin=1.2147 Rmax=1.4358 9 Mo C Rav=2.8393 sigma=0.0000 Rmin=2.8393 Rmax=2.8393 1 Mo N Rav=1.9819 sigma=0.1784 Rmin=1.7330 Rmax=2.2916 5 selected bond angles (degree) -------------------- Mo8-N1-C2=122.99 C32-N1-C2=114.95 C32-N1-Mo8=121.78 C3-C2-N1=109.38 H20-C2-N1=111.25 H20-C2-C3=108.43 H21-C2-N1=110.88 H21-C2-C3=109.83 H21-C2-H20=107.02 N4-C3-C2=109.18 H22-C3-C2=108.55 H22-C3-N4=107.63 H23-C3-C2=110.57 H23-C3-N4=111.69 H23-C3-H22=109.12 C5-N4-C3=112.92 Mo8-N4-C3=105.87 Mo8-N4-C5=103.50 C11-N4-C3=110.78 C11-N4-C5=112.68 C11-N4-Mo8=110.63 C6-C5-N4=107.80 H18-C5-N4=108.75 H18-C5-C6=108.80 H19-C5-N4=111.87 H19-C5-C6=110.79 H19-C5-H18=108.76 N7-C6-C5=108.92 H16-C6-C5=108.82 H16-C6-N7=111.91 H17-C6-C5=109.46 H17-C6-N7=109.98 H17-C6-H16=107.72 Mo8-N7-C6=121.60 C46-N7-C6=116.72 C46-N7-Mo8=121.68 N4-Mo8-N1= 75.66 N7-Mo8-N1=117.47 N7-Mo8-N4= 75.56 N9-Mo8-N1=116.66 N9-Mo8-N4= 73.81 N9-Mo8-N7=106.47 C10-Mo8-N1=122.60 C10-Mo8-N4= 55.45 C10-Mo8-N7= 80.08 C10-Mo8-N9= 28.63 N126-Mo8-N1=102.72 N126-Mo8-N4=177.71 N126-Mo8-N7=106.68 N126-Mo8-N9=105.74 N126-Mo8-C10=125.05 C10-N9-Mo8=111.16 C60-N9-Mo8=133.53 C60-N9-C10=114.95 N9-C10-Mo8= 40.20 C11-C10-Mo8= 85.70 C11-C10-N9=109.15 H12-C10-Mo8= 88.58 H12-C10-N9=109.86 H12-C10-C11=109.29 H13-C10-Mo8=152.03 H13-C10-N9=111.83 H13-C10-C11=109.74 H13-C10-H12=106.93 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=353.74 C3-C2-N1-C32=167.66 H20-C2-N1-Mo8=233.98 H20-C2-N1-C32= 47.91 H21-C2-N1-Mo8=115.00 H21-C2-N1-C32=288.93 N4-C3-C2-N1= 34.91 N4-C3-C2-H20=156.39 N4-C3-C2-H21=273.01 H22-C3-C2-N1=277.84 H22-C3-C2-H20= 39.32 H22-C3-C2-H21=155.95 H23-C3-C2-N1=158.18 H23-C3-C2-H20=279.65 H23-C3-C2-H21= 36.28 C5-N4-C3-C2= 68.89 C5-N4-C3-H22=186.54 C5-N4-C3-H23=306.29 Mo8-N4-C3-C2=316.33 Mo8-N4-C3-H22= 73.98 Mo8-N4-C3-H23=193.73 C11-N4-C3-C2=196.35 C11-N4-C3-H22=314.00 C11-N4-C3-H23= 73.75 C6-C5-N4-C3=196.24 C6-C5-N4-Mo8=310.24 C6-C5-N4-C11= 69.78 H18-C5-N4-C3=314.04 H18-C5-N4-Mo8= 68.04 H18-C5-N4-C11=187.58 H19-C5-N4-C3= 74.19 H19-C5-N4-Mo8=188.19 H19-C5-N4-C11=307.73 N7-C6-C5-N4= 39.64 N7-C6-C5-H18=281.87 N7-C6-C5-H19=162.35 H16-C6-C5-N4=161.88 H16-C6-C5-H18= 44.11 H16-C6-C5-H19=284.60 H17-C6-C5-N4=279.37 H17-C6-C5-H18=161.59 H17-C6-C5-H19= 42.08 Mo8-N7-C6-C5=353.71 Mo8-N7-C6-H16=233.36 Mo8-N7-C6-H17=113.66 C46-N7-C6-C5=173.21 C46-N7-C6-H16= 52.85 C46-N7-C6-H17=293.16 N4-Mo8-N1-C2=346.00 N4-Mo8-N1-C32=172.48 N7-Mo8-N1-C2=281.02 N7-Mo8-N1-C32=107.51 N9-Mo8-N1-C2= 49.24 N9-Mo8-N1-C32=235.72 C10-Mo8-N1-C2= 16.88 C10-Mo8-N1-C32=203.36 N126-Mo8-N1-C2=164.35 N126-Mo8-N1-C32=350.83 N1-Mo8-N4-C3= 31.70 N1-Mo8-N4-C5=272.71 N1-Mo8-N4-C11=151.77 N7-Mo8-N4-C3=155.58 N7-Mo8-N4-C5= 36.59 N7-Mo8-N4-C11=275.65 N9-Mo8-N4-C3=267.89 N9-Mo8-N4-C5=148.91 N9-Mo8-N4-C11= 27.96 C10-Mo8-N4-C3=243.36 C10-Mo8-N4-C5=124.38 C10-Mo8-N4-C11= 3.44 N126-Mo8-N4-C3=346.86 N126-Mo8-N4-C5=227.87 N126-Mo8-N4-C11=106.93 N1-Mo8-N7-C6= 48.28 N1-Mo8-N7-C46=228.81 N4-Mo8-N7-C6=343.25 N4-Mo8-N7-C46=163.78 N9-Mo8-N7-C6=275.36 N9-Mo8-N7-C46= 95.89 C10-Mo8-N7-C6=286.58 C10-Mo8-N7-C46=107.11 N126-Mo8-N7-C6=162.79 N126-Mo8-N7-C46=343.31 C10-N9-Mo8-N1=250.22 C10-N9-Mo8-N4=314.47 C10-N9-Mo8-N7= 23.58 C10-N9-Mo8-N126=136.80 C60-N9-Mo8-N1= 77.65 C60-N9-Mo8-N4=141.90 C60-N9-Mo8-N7=211.01 C60-N9-Mo8-C10=187.43 C60-N9-Mo8-N126=324.23 Mo8-C10-N9-C60=174.07 C11-C10-N9-Mo8= 57.74 C11-C10-N9-C60=231.80 H12-C10-N9-Mo8=297.92 H12-C10-N9-C60=111.99 H13-C10-N9-Mo8=179.35 H13-C10-N9-C60=353.42 CMA Distance (Angstroems) --------------------------- R(CMA): 0.2706 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 294 : : # atomic orbitals 293 : : # shells 181 : : # electrons 310 : : 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 -172.4585334 -0.172459E+03 0.171E-04 1.63 0.0 T 2 -172.4585334 0.138709E-08 0.329E-04 1.63 27.1 T 3 -172.4585334 -0.197355E-08 0.802E-05 1.63 111.1 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7753638 -21.0987 ... ... ... ... 149 2.0000 -0.4166154 -11.3367 150 2.0000 -0.4000003 -10.8846 151 2.0000 -0.3986078 -10.8467 152 2.0000 -0.3932450 -10.7007 153 2.0000 -0.3889745 -10.5845 154 2.0000 -0.3660381 -9.9604 155 2.0000 -0.3590528 -9.7703 (HOMO) 156 -0.2991878 -8.1413 (LUMO) 157 -0.2898573 -7.8874 158 -0.2339270 -6.3655 159 -0.2249729 -6.1218 160 -0.2137871 -5.8174 ... ... ... 293 2.3440431 63.7847 ------------------------------------------------------------- HL-Gap 0.0598649 Eh 1.6290 eV Fermi-level -0.3291203 Eh -8.9558 eV SCC (total) 0 d, 0 h, 0 min, 0.124 sec SCC setup ... 0 min, 0.003 sec ( 2.207%) Dispersion ... 0 min, 0.002 sec ( 1.701%) classical contributions ... 0 min, 0.000 sec ( 0.217%) integral evaluation ... 0 min, 0.012 sec ( 9.529%) iterations ... 0 min, 0.035 sec ( 28.054%) molecular gradient ... 0 min, 0.071 sec ( 57.163%) printout ... 0 min, 0.001 sec ( 1.108%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -170.458800707360 Eh :: :: total w/o Gsasa/hb -170.416006691842 Eh :: :: gradient norm 0.000539413580 Eh/a0 :: :: HOMO-LUMO gap 1.629007761709 eV :: ::.................................................:: :: SCC energy -172.458533356012 Eh :: :: -> isotropic ES 0.402002582005 Eh :: :: -> anisotropic ES -0.005823556352 Eh :: :: -> anisotropic XC 0.068860778579 Eh :: :: -> dispersion -0.167051087431 Eh :: :: -> Gsolv -0.143141896576 Eh :: :: -> Gelec -0.100347881058 Eh :: :: -> Gsasa -0.047317895390 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.989205933307 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00054 estimated CPU time 52.26 min estimated wall time 6.53 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : -22.40 5.27 9.27 11.29 15.22 22.16 eigval : 22.55 27.64 30.41 34.72 36.25 37.19 eigval : 41.53 45.45 49.18 60.25 63.73 66.54 eigval : 70.37 73.38 77.91 81.69 85.12 87.79 eigval : 88.78 98.89 101.50 104.77 116.15 121.85 eigval : 126.35 137.72 138.14 149.70 160.52 164.61 eigval : 170.26 178.00 180.21 191.75 193.04 197.19 eigval : 205.92 206.13 212.83 223.55 228.05 231.71 eigval : 233.81 234.80 239.64 247.61 251.65 255.48 eigval : 264.12 265.96 283.81 293.62 299.89 301.93 eigval : 312.77 321.12 322.20 327.52 340.45 344.00 eigval : 353.84 357.93 366.04 381.48 385.12 389.56 eigval : 404.23 407.69 409.56 412.10 413.44 424.71 eigval : 438.06 442.77 448.16 464.12 469.88 470.39 eigval : 483.74 486.83 490.43 543.89 545.63 552.08 eigval : 558.87 562.34 570.79 573.19 576.50 601.47 eigval : 609.09 614.00 631.77 637.66 659.70 683.25 eigval : 686.00 691.63 692.94 697.51 756.70 759.91 eigval : 762.00 777.80 786.02 790.45 790.83 797.53 eigval : 803.62 804.94 814.08 840.61 848.48 850.48 eigval : 853.14 867.57 884.38 890.37 892.20 892.41 eigval : 896.43 900.00 907.72 909.80 910.82 921.18 eigval : 931.88 938.81 939.23 939.27 951.76 955.54 eigval : 961.29 963.72 964.76 967.14 970.87 975.70 eigval : 976.99 982.39 984.73 987.13 987.67 997.62 eigval : 998.96 1006.31 1008.90 1010.17 1011.04 1034.78 eigval : 1038.81 1043.04 1048.70 1052.40 1065.84 1071.13 eigval : 1072.08 1081.38 1083.44 1089.44 1090.18 1090.41 eigval : 1092.29 1096.26 1097.03 1105.92 1111.82 1114.37 eigval : 1117.65 1120.12 1125.77 1128.50 1130.33 1133.21 eigval : 1140.09 1141.81 1144.60 1145.46 1148.18 1149.52 eigval : 1150.00 1155.00 1156.16 1156.69 1159.40 1160.64 eigval : 1161.82 1164.89 1166.54 1167.44 1173.36 1174.68 eigval : 1186.74 1190.79 1195.19 1199.19 1209.31 1212.95 eigval : 1217.96 1220.58 1221.88 1223.73 1228.00 1229.97 eigval : 1233.50 1234.14 1237.13 1239.91 1240.36 1246.62 eigval : 1247.42 1250.01 1257.57 1259.47 1261.66 1262.41 eigval : 1264.33 1268.34 1269.73 1290.65 1292.34 1306.63 eigval : 1307.22 1309.68 1310.16 1314.10 1318.06 1320.46 eigval : 1324.83 1327.05 1328.02 1330.78 1333.66 1335.91 eigval : 1339.44 1339.50 1341.34 1341.59 1342.60 1342.95 eigval : 1343.81 1346.44 1347.42 1351.53 1352.13 1354.20 eigval : 1354.52 1354.63 1358.36 1364.75 1402.42 1404.97 eigval : 1407.91 1410.72 1414.99 1415.46 1416.57 1420.74 eigval : 1435.65 1441.37 1452.77 1457.51 1460.05 1470.67 eigval : 1470.88 1473.75 1476.33 1477.01 1479.21 1480.16 eigval : 1482.13 1483.14 1485.30 1485.68 1485.95 1486.48 eigval : 1487.41 1488.91 1490.70 1491.45 1494.07 1494.99 eigval : 1495.74 1498.96 1502.81 1502.93 1508.96 1510.52 eigval : 1513.78 1514.09 1518.33 1715.50 1725.79 1736.28 eigval : 2739.61 2776.48 2816.28 2826.16 2849.25 2849.38 eigval : 2858.01 2867.39 2880.49 2887.27 2891.14 2897.17 eigval : 2897.53 2904.06 2913.51 2915.17 2916.08 2921.71 eigval : 2932.52 2934.46 2937.24 2937.52 2947.12 2954.47 eigval : 2959.22 2960.21 2963.09 2971.14 2971.85 2972.77 eigval : 2974.08 2975.48 2976.04 2976.07 2976.42 2980.61 eigval : 2981.71 2981.89 2984.13 2984.28 2985.04 2987.91 eigval : 2987.95 2989.14 2990.29 2992.74 2996.46 2997.82 eigval : 2999.03 3000.47 3000.82 3001.04 3001.51 3002.38 eigval : 3003.97 3004.79 3009.33 3010.72 3011.04 3021.75 eigval : 3022.15 3035.86 3036.95 3040.77 3042.60 3044.26 eigval : 3044.67 3046.25 3051.83 3054.71 3351.35 3431.74 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7753636 -21.0987 ... ... ... ... 143 2.0000 -0.4376594 -11.9093 144 2.0000 -0.4361165 -11.8673 145 2.0000 -0.4327648 -11.7761 146 2.0000 -0.4226093 -11.4998 147 2.0000 -0.4210805 -11.4582 148 2.0000 -0.4178381 -11.3700 149 2.0000 -0.4166154 -11.3367 150 2.0000 -0.4000004 -10.8846 151 2.0000 -0.3986080 -10.8467 152 2.0000 -0.3932451 -10.7007 153 2.0000 -0.3889745 -10.5845 154 2.0000 -0.3660383 -9.9604 155 2.0000 -0.3590529 -9.7703 (HOMO) 156 -0.2991878 -8.1413 (LUMO) 157 -0.2898571 -7.8874 158 -0.2339268 -6.3655 159 -0.2249727 -6.1218 160 -0.2137870 -5.8174 161 -0.2045452 -5.5660 162 -0.1590538 -4.3281 163 -0.1297037 -3.5294 164 -0.0855944 -2.3291 165 -0.0726906 -1.9780 166 -0.0451041 -1.2273 ... ... ... 293 2.3440429 63.7847 ------------------------------------------------------------- HL-Gap 0.0598651 Eh 1.6290 eV Fermi-level -0.3291203 Eh -8.9558 eV # Z covCN q C6AA α(0) 1 7 N 2.677 -0.296 27.612 7.804 2 6 C 3.813 0.009 20.419 6.432 3 6 C 3.817 -0.016 20.840 6.497 4 7 N 3.500 -0.128 23.771 7.241 5 6 C 3.835 -0.018 20.872 6.500 6 6 C 3.819 0.004 20.504 6.444 7 7 N 2.681 -0.288 27.419 7.777 8 42 Mo 4.937 0.700 351.743 38.574 9 7 N 2.675 -0.296 27.615 7.805 10 6 C 3.949 -0.007 20.636 6.455 11 6 C 3.782 -0.028 21.098 6.543 12 1 H 0.923 0.051 2.308 2.376 13 1 H 0.924 0.080 1.975 2.198 14 1 H 0.924 0.088 1.903 2.157 15 1 H 0.924 0.081 1.972 2.196 16 1 H 0.924 0.074 2.044 2.236 17 1 H 0.923 0.067 2.124 2.279 18 1 H 0.924 0.076 2.019 2.222 19 1 H 0.923 0.084 1.934 2.175 20 1 H 0.924 0.060 2.198 2.319 21 1 H 0.923 0.053 2.288 2.366 22 1 H 0.924 0.074 2.043 2.235 23 1 H 0.923 0.079 1.987 2.205 24 6 C 3.752 -0.104 22.550 6.772 25 6 C 3.798 -0.060 21.660 6.627 26 6 C 3.693 0.093 19.201 6.269 27 8 O 1.705 -0.387 20.574 6.124 28 6 C 2.670 0.403 20.199 7.354 29 8 O 0.856 -0.633 26.952 6.960 30 7 N 1.826 -0.490 34.070 8.649 31 6 C 3.779 0.057 19.640 6.314 32 6 C 3.904 0.085 19.125 6.216 33 6 C 3.806 -0.077 21.973 6.673 34 6 C 3.801 -0.063 21.708 6.634 35 6 C 3.803 -0.064 21.731 6.637 36 6 C 3.803 -0.055 21.561 6.611 37 6 C 3.809 -0.082 22.055 6.685 38 6 C 3.753 -0.119 22.847 6.816 39 6 C 3.800 -0.066 21.776 6.644 40 6 C 3.695 0.078 19.444 6.308 41 8 O 1.707 -0.300 19.000 5.885 42 6 C 2.651 0.404 20.189 7.351 43 8 O 0.857 -0.515 24.128 6.586 44 7 N 2.687 -0.210 25.581 7.512 45 6 C 3.760 -0.034 21.228 6.568 46 6 C 3.901 0.073 19.305 6.246 47 6 C 3.807 -0.083 22.085 6.690 48 6 C 3.802 -0.066 21.768 6.643 49 6 C 3.803 -0.070 21.831 6.652 50 6 C 3.801 -0.064 21.727 6.636 51 6 C 3.806 -0.067 21.786 6.645 52 6 C 3.753 -0.119 22.830 6.813 53 6 C 3.800 -0.063 21.708 6.634 54 6 C 3.699 0.087 19.290 6.281 55 8 O 1.708 -0.335 19.622 5.981 56 6 C 2.655 0.412 20.056 7.327 57 8 O 0.857 -0.531 24.477 6.633 58 7 N 2.686 -0.329 28.465 7.924 59 6 C 3.749 0.020 20.304 6.427 60 6 C 3.854 0.077 19.260 6.242 61 6 C 3.804 -0.070 21.837 6.653 62 6 C 3.801 -0.064 21.735 6.638 63 6 C 3.803 -0.068 21.798 6.647 64 6 C 3.802 -0.066 21.758 6.641 65 6 C 3.807 -0.084 22.094 6.691 66 1 H 0.925 0.051 2.313 2.378 67 1 H 0.925 0.048 2.349 2.397 68 1 H 0.925 0.025 2.659 2.550 69 1 H 0.924 0.031 2.566 2.505 70 1 H 0.924 0.048 2.342 2.393 71 1 H 0.924 0.030 2.591 2.517 72 1 H 0.924 0.036 2.497 2.471 73 1 H 0.862 0.298 0.718 1.327 74 1 H 0.923 -0.008 3.203 2.799 75 1 H 0.927 0.061 2.186 2.312 76 1 H 0.925 0.039 2.458 2.452 77 1 H 0.924 0.041 2.435 2.440 78 1 H 0.924 0.054 2.265 2.354 79 1 H 0.925 0.039 2.461 2.453 80 1 H 0.924 0.044 2.400 2.422 81 1 H 0.924 0.041 2.436 2.441 82 1 H 0.924 0.023 2.686 2.563 83 1 H 0.924 0.019 2.744 2.590 84 1 H 0.924 0.017 2.776 2.606 85 1 H 0.925 0.102 1.769 2.080 86 1 H 0.925 0.050 2.320 2.382 87 1 H 0.925 0.047 2.355 2.400 88 1 H 0.925 0.066 2.134 2.285 89 1 H 0.924 0.064 2.153 2.294 90 1 H 0.924 0.057 2.233 2.337 91 1 H 0.924 0.048 2.347 2.396 92 1 H 0.924 0.048 2.345 2.395 93 1 H 0.860 0.204 1.085 1.632 94 1 H 0.923 0.055 2.261 2.351 95 1 H 0.942 0.158 1.335 1.807 96 1 H 0.925 0.060 2.194 2.316 97 1 H 0.924 0.058 2.217 2.328 98 1 H 0.925 0.065 2.144 2.290 99 1 H 0.925 0.042 2.418 2.432 100 1 H 0.925 0.048 2.342 2.393 101 1 H 0.925 0.055 2.262 2.352 102 1 H 0.925 0.035 2.514 2.480 103 1 H 0.924 0.038 2.479 2.462 104 1 H 0.924 0.044 2.402 2.424 105 1 H 0.924 0.043 2.405 2.425 106 1 H 0.925 0.063 2.170 2.303 107 1 H 0.925 0.053 2.286 2.365 108 1 H 0.925 0.055 2.255 2.348 109 1 H 0.924 0.043 2.412 2.428 110 1 H 0.924 0.048 2.344 2.394 111 1 H 0.924 0.047 2.353 2.399 112 1 H 0.924 0.040 2.455 2.450 113 1 H 0.922 0.355 0.567 1.178 114 1 H 0.924 0.069 2.102 2.267 115 1 H 0.923 0.044 2.390 2.418 116 1 H 0.924 0.035 2.521 2.483 117 1 H 0.924 0.046 2.373 2.409 118 1 H 0.924 0.030 2.593 2.518 119 1 H 0.924 0.041 2.434 2.440 120 1 H 0.925 0.054 2.275 2.359 121 1 H 0.924 0.039 2.460 2.453 122 1 H 0.924 0.049 2.338 2.391 123 1 H 0.924 0.060 2.199 2.319 124 1 H 0.925 0.055 2.255 2.348 125 1 H 0.924 0.046 2.369 2.407 126 7 N 1.777 -0.548 35.910 8.874 Mol. C6AA /au·bohr⁶ : 140778.277866 Mol. C8AA /au·bohr⁸ : 3453191.234316 Mol. α(0) /au : 566.055948 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 3.349 -- 8 Mo 1.109 2 C 0.999 32 C 0.968 2 6 C 3.983 -- 1 N 0.999 3 C 0.987 21 H 0.946 20 H 0.945 3 6 C 3.970 -- 2 C 0.987 4 N 0.977 23 H 0.962 22 H 0.950 4 7 N 3.420 -- 3 C 0.977 5 C 0.974 11 C 0.970 8 Mo 0.332 5 6 C 3.968 -- 6 C 0.987 4 N 0.974 19 H 0.960 18 H 0.942 6 6 C 3.978 -- 7 N 0.994 5 C 0.987 16 H 0.946 17 H 0.943 7 7 N 3.350 -- 8 Mo 1.117 6 C 0.994 46 C 0.969 8 42 Mo 7.126 -- 126 N 2.068 7 N 1.117 1 N 1.109 9 N 1.063 4 N 0.332 9 7 N 3.314 -- 8 Mo 1.063 10 C 0.994 60 C 0.977 10 6 C 3.981 -- 9 N 0.994 11 C 0.975 13 H 0.954 12 H 0.932 11 6 C 3.963 -- 10 C 0.975 4 N 0.970 15 H 0.964 14 H 0.960 12 1 H 0.996 -- 10 C 0.932 13 1 H 0.993 -- 10 C 0.954 14 1 H 0.991 -- 11 C 0.960 15 1 H 0.992 -- 11 C 0.964 16 1 H 0.994 -- 6 C 0.946 17 1 H 0.994 -- 6 C 0.943 18 1 H 0.994 -- 5 C 0.942 19 1 H 0.991 -- 5 C 0.960 20 1 H 0.996 -- 2 C 0.945 21 1 H 0.996 -- 2 C 0.946 22 1 H 0.994 -- 3 C 0.950 23 1 H 0.992 -- 3 C 0.962 24 6 C 3.996 -- 25 C 1.021 68 H 0.987 67 H 0.986 66 H 0.986 25 6 C 3.996 -- 24 C 1.021 26 C 0.996 69 H 0.978 70 H 0.976 26 6 C 3.942 -- 25 C 0.996 72 H 0.971 71 H 0.968 27 O 0.967 27 8 O 2.132 -- 26 C 0.967 28 C 0.955 28 6 C 3.922 -- 29 O 1.474 30 N 1.430 27 O 0.955 29 8 O 1.804 -- 28 C 1.474 30 N 0.192 30 7 N 2.942 -- 28 C 1.430 31 C 1.034 29 O 0.192 31 6 C 3.988 -- 30 N 1.034 74 H 0.960 32 C 0.939 75 H 0.885 32 6 C 3.970 -- 33 C 0.975 1 N 0.968 37 C 0.963 31 C 0.939 33 6 C 3.993 -- 34 C 1.008 32 C 0.975 77 H 0.970 76 H 0.969 34 6 C 3.995 -- 33 C 1.008 35 C 1.006 78 H 0.976 79 H 0.969 35 6 C 3.995 -- 34 C 1.006 36 C 1.002 81 H 0.981 80 H 0.981 36 6 C 3.996 -- 37 C 1.008 35 C 1.002 83 H 0.978 82 H 0.977 37 6 C 3.989 -- 36 C 1.008 32 C 0.963 84 H 0.960 85 H 0.936 38 6 C 3.991 -- 39 C 1.017 87 H 0.987 86 H 0.987 88 H 0.984 39 6 C 3.987 -- 38 C 1.017 40 C 1.001 90 H 0.976 89 H 0.975 40 6 C 3.906 -- 39 C 1.001 91 H 0.969 92 H 0.968 41 O 0.921 41 8 O 2.248 -- 42 C 1.094 40 C 0.921 43 O 0.132 42 6 C 3.942 -- 43 O 1.590 44 N 1.208 41 O 1.094 43 8 O 1.942 -- 42 C 1.590 44 N 0.158 41 O 0.132 44 7 N 3.397 -- 42 C 1.208 45 C 0.998 93 H 0.919 43 O 0.158 45 6 C 3.949 -- 44 N 0.998 94 H 0.954 46 C 0.948 95 H 0.876 46 6 C 3.970 -- 47 C 0.976 7 N 0.969 51 C 0.961 45 C 0.948 47 6 C 3.990 -- 48 C 1.008 46 C 0.976 97 H 0.968 96 H 0.966 48 6 C 3.994 -- 47 C 1.008 49 C 1.006 98 H 0.975 99 H 0.970 49 6 C 3.993 -- 48 C 1.006 50 C 1.002 100 H 0.980 101 H 0.979 50 6 C 3.993 -- 51 C 1.006 49 C 1.002 103 H 0.977 102 H 0.973 51 6 C 3.991 -- 50 C 1.006 46 C 0.961 105 H 0.954 104 H 0.950 52 6 C 3.990 -- 53 C 1.017 108 H 0.986 107 H 0.986 106 H 0.985 53 6 C 3.989 -- 52 C 1.017 54 C 1.003 109 H 0.975 110 H 0.974 54 6 C 3.916 -- 53 C 1.003 111 H 0.970 112 H 0.970 55 O 0.932 55 8 O 2.213 -- 56 C 1.054 54 C 0.932 57 O 0.122 56 6 C 3.936 -- 57 O 1.568 58 N 1.262 55 O 1.054 57 8 O 1.899 -- 56 C 1.568 58 N 0.166 55 O 0.122 58 7 N 3.347 -- 56 C 1.262 59 C 0.997 113 H 0.699 57 O 0.166 59 6 C 3.966 -- 58 N 0.997 114 H 0.964 60 C 0.953 115 H 0.929 60 6 C 3.972 -- 9 N 0.977 61 C 0.965 65 C 0.960 59 C 0.953 61 6 C 3.990 -- 62 C 1.006 117 H 0.969 60 C 0.965 116 H 0.961 62 6 C 3.992 -- 61 C 1.006 63 C 0.999 119 H 0.979 118 H 0.978 63 6 C 3.995 -- 64 C 1.010 62 C 0.999 121 H 0.980 120 H 0.979 64 6 C 3.993 -- 63 C 1.010 65 C 1.009 123 H 0.973 122 H 0.972 65 6 C 3.990 -- 64 C 1.009 125 H 0.972 124 H 0.965 60 C 0.960 66 1 H 0.997 -- 24 C 0.986 67 1 H 0.998 -- 24 C 0.986 68 1 H 0.999 -- 24 C 0.987 69 1 H 0.999 -- 25 C 0.978 70 1 H 0.998 -- 25 C 0.976 71 1 H 0.999 -- 26 C 0.968 72 1 H 0.998 -- 26 C 0.971 73 1 H 0.910 -- 126 N 0.808 74 1 H 0.999 -- 31 C 0.960 75 1 H 0.995 -- 31 C 0.885 76 1 H 0.998 -- 33 C 0.969 77 1 H 0.998 -- 33 C 0.970 78 1 H 0.996 -- 34 C 0.976 79 1 H 0.998 -- 34 C 0.969 80 1 H 0.998 -- 35 C 0.981 81 1 H 0.998 -- 35 C 0.981 82 1 H 0.999 -- 36 C 0.977 83 1 H 0.998 -- 36 C 0.978 84 1 H 0.999 -- 37 C 0.960 85 1 H 0.989 -- 37 C 0.936 86 1 H 0.998 -- 38 C 0.987 87 1 H 0.998 -- 38 C 0.987 88 1 H 0.995 -- 38 C 0.984 89 1 H 0.996 -- 39 C 0.975 90 1 H 0.997 -- 39 C 0.976 91 1 H 0.998 -- 40 C 0.969 92 1 H 0.997 -- 40 C 0.968 93 1 H 0.958 -- 44 N 0.919 94 1 H 0.996 -- 45 C 0.954 95 1 H 0.974 -- 45 C 0.876 96 1 H 0.996 -- 47 C 0.966 97 1 H 0.996 -- 47 C 0.968 98 1 H 0.995 -- 48 C 0.975 99 1 H 0.998 -- 48 C 0.970 100 1 H 0.998 -- 49 C 0.980 101 1 H 0.997 -- 49 C 0.979 102 1 H 0.998 -- 50 C 0.973 103 1 H 0.998 -- 50 C 0.977 104 1 H 0.998 -- 51 C 0.950 105 1 H 0.998 -- 51 C 0.954 106 1 H 0.996 -- 52 C 0.985 107 1 H 0.997 -- 52 C 0.986 108 1 H 0.997 -- 52 C 0.986 109 1 H 0.998 -- 53 C 0.975 110 1 H 0.998 -- 53 C 0.974 111 1 H 0.998 -- 54 C 0.970 112 1 H 0.998 -- 54 C 0.970 113 1 H 0.873 -- 58 N 0.699 126 N 0.114 114 1 H 0.995 -- 59 C 0.964 115 1 H 0.997 -- 59 C 0.929 116 1 H 0.998 -- 61 C 0.961 117 1 H 0.998 -- 61 C 0.969 118 1 H 0.999 -- 62 C 0.978 119 1 H 0.997 -- 62 C 0.979 120 1 H 0.997 -- 63 C 0.979 121 1 H 0.998 -- 63 C 0.980 122 1 H 0.997 -- 64 C 0.972 123 1 H 0.995 -- 64 C 0.973 124 1 H 0.996 -- 65 C 0.965 125 1 H 0.998 -- 65 C 0.972 126 7 N 3.352 -- 8 Mo 2.068 73 H 0.808 113 H 0.114 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -1.731 -9.382 1.553 full: -1.833 -9.351 0.793 24.303 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -36.224 116.708 108.136 -72.252 -68.521 -71.912 q+dip: -28.718 117.662 110.634 -65.487 -68.850 -81.917 full: -29.378 117.443 111.885 -65.811 -67.195 -82.507 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 845.0002778 center of mass at/Å : -4.1288601 -2.9445119 4.2953816 moments of inertia/u·Å² : 0.9817005E+04 0.1095516E+05 0.1218934E+05 rotational constants/cm⁻¹ : 0.1717187E-02 0.1538784E-02 0.1382981E-02 * 118 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4521379 2 6 C 3 6 C 1.5244960 3 6 C 4 7 N 1.4595438 4 7 N 5 6 C 1.4610199 5 6 C 6 6 C 1.5274352 6 6 C 7 7 N 1.4543705 1 7 N 8 42 Mo 1.9569643 7 7 N 8 42 Mo 1.9628006 8 42 Mo 9 7 N 1.9653328 (max) 9 7 N 10 6 C 1.4590209 4 7 N 11 6 C 1.4693081 10 6 C 11 6 C 1.5421081 10 6 C 12 1 H 1.1005796 10 6 C 13 1 H 1.0923481 11 6 C 14 1 H 1.0921157 11 6 C 15 1 H 1.0939085 6 6 C 16 1 H 1.0968790 6 6 C 17 1 H 1.1002347 5 6 C 18 1 H 1.0951629 5 6 C 19 1 H 1.0996141 2 6 C 20 1 H 1.0964445 2 6 C 21 1 H 1.1004262 3 6 C 22 1 H 1.0956593 3 6 C 23 1 H 1.0996047 24 6 C 25 6 C 1.5237465 25 6 C 26 6 C 1.5310541 26 6 C 27 8 O 1.4189938 28 6 C 29 8 O 1.2394673 28 6 C 30 7 N 1.3052240 1 7 N 32 6 C 1.4761523 33 6 C 34 6 C 1.5290964 34 6 C 35 6 C 1.5328556 35 6 C 36 6 C 1.5353399 32 6 C 37 6 C 1.5402269 36 6 C 37 6 C 1.5232829 38 6 C 39 6 C 1.5241308 39 6 C 40 6 C 1.5238573 40 6 C 41 8 O 1.4358090 41 8 O 42 6 C 1.3403856 42 6 C 43 8 O 1.2146563 42 6 C 44 7 N 1.3523458 44 7 N 45 6 C 1.4366624 7 7 N 46 6 C 1.4755295 47 6 C 48 6 C 1.5280089 48 6 C 49 6 C 1.5314974 49 6 C 50 6 C 1.5357655 50 6 C 51 6 C 1.5280956 52 6 C 53 6 C 1.5238325 53 6 C 54 6 C 1.5228531 54 6 C 55 8 O 1.4298545 55 8 O 56 6 C 1.3533359 56 6 C 57 8 O 1.2198665 56 6 C 58 7 N 1.3354398 58 7 N 59 6 C 1.4339406 9 7 N 60 6 C 1.4639631 61 6 C 62 6 C 1.5296364 63 6 C 64 6 C 1.5256103 64 6 C 65 6 C 1.5272668 24 6 C 66 1 H 1.0872139 24 6 C 67 1 H 1.0871230 24 6 C 68 1 H 1.0889199 25 6 C 69 1 H 1.0926339 25 6 C 70 1 H 1.0911993 26 6 C 71 1 H 1.0977404 26 6 C 72 1 H 1.0940438 31 6 C 74 1 H 1.1019893 31 6 C 75 1 H 1.1063886 33 6 C 76 1 H 1.0900195 33 6 C 77 1 H 1.0918417 34 6 C 78 1 H 1.0908075 34 6 C 79 1 H 1.0896353 35 6 C 80 1 H 1.0912434 35 6 C 81 1 H 1.0905858 36 6 C 82 1 H 1.0914254 36 6 C 83 1 H 1.0927318 37 6 C 84 1 H 1.0966751 37 6 C 85 1 H 1.0867632 38 6 C 86 1 H 1.0870174 38 6 C 87 1 H 1.0872565 38 6 C 88 1 H 1.0860761 39 6 C 89 1 H 1.0906660 39 6 C 90 1 H 1.0911693 40 6 C 91 1 H 1.0952561 40 6 C 92 1 H 1.0961414 44 7 N 93 1 H 1.0084898 (min) 45 6 C 94 1 H 1.0996054 45 6 C 95 1 H 1.0995995 47 6 C 96 1 H 1.0882213 47 6 C 97 1 H 1.0914141 48 6 C 98 1 H 1.0900173 48 6 C 99 1 H 1.0894618 49 6 C 100 1 H 1.0898846 49 6 C 101 1 H 1.0900961 50 6 C 102 1 H 1.0895929 50 6 C 103 1 H 1.0913580 51 6 C 104 1 H 1.0914585 51 6 C 105 1 H 1.0952831 52 6 C 106 1 H 1.0861238 52 6 C 107 1 H 1.0866494 52 6 C 108 1 H 1.0869108 53 6 C 109 1 H 1.0910123 53 6 C 110 1 H 1.0915038 54 6 C 111 1 H 1.0966351 54 6 C 112 1 H 1.0971618 58 7 N 113 1 H 1.0374105 59 6 C 114 1 H 1.0931790 59 6 C 115 1 H 1.1031224 61 6 C 116 1 H 1.0943514 61 6 C 117 1 H 1.0918912 62 6 C 118 1 H 1.0907158 62 6 C 119 1 H 1.0911673 63 6 C 120 1 H 1.0897919 63 6 C 121 1 H 1.0910159 64 6 C 122 1 H 1.0903370 64 6 C 123 1 H 1.0909151 65 6 C 124 1 H 1.0900554 65 6 C 125 1 H 1.0911465 8 42 Mo 126 7 N 1.7330165 * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 69 1.0928293 1.1063886 1.0860761 6 C 6 C 21 1.5290570 1.5421081 1.5228531 1 H 7 N 2 1.0229502 1.0374105 1.0084898 6 C 7 N 14 1.4310470 1.4761523 1.3052240 6 C 8 O 8 1.3315461 1.4358090 1.2146563 7 N 42 Mo 4 1.9045285 1.9653328 1.7330165 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : -22.40 5.27 9.27 11.29 15.22 22.16 eigval : 22.55 27.64 30.41 34.72 36.25 37.19 eigval : 41.53 45.45 49.18 60.25 63.73 66.54 eigval : 70.37 73.38 77.91 81.69 85.12 87.79 eigval : 88.78 98.89 101.50 104.77 116.15 121.85 eigval : 126.35 137.72 138.14 149.70 160.52 164.61 eigval : 170.26 178.00 180.21 191.75 193.04 197.19 eigval : 205.92 206.13 212.83 223.55 228.05 231.71 eigval : 233.81 234.80 239.64 247.61 251.65 255.48 eigval : 264.12 265.96 283.81 293.62 299.89 301.93 eigval : 312.77 321.12 322.20 327.52 340.45 344.00 eigval : 353.84 357.93 366.04 381.48 385.12 389.56 eigval : 404.23 407.69 409.56 412.10 413.44 424.71 eigval : 438.06 442.77 448.16 464.12 469.88 470.39 eigval : 483.74 486.83 490.43 543.89 545.63 552.08 eigval : 558.87 562.34 570.79 573.19 576.50 601.47 eigval : 609.09 614.00 631.77 637.66 659.70 683.25 eigval : 686.00 691.63 692.94 697.51 756.70 759.91 eigval : 762.00 777.80 786.02 790.45 790.83 797.53 eigval : 803.62 804.94 814.08 840.61 848.48 850.48 eigval : 853.14 867.57 884.38 890.37 892.20 892.41 eigval : 896.43 900.00 907.72 909.80 910.82 921.18 eigval : 931.88 938.81 939.23 939.27 951.76 955.54 eigval : 961.29 963.72 964.76 967.14 970.87 975.70 eigval : 976.99 982.39 984.73 987.13 987.67 997.62 eigval : 998.96 1006.31 1008.90 1010.17 1011.04 1034.78 eigval : 1038.81 1043.04 1048.70 1052.40 1065.84 1071.13 eigval : 1072.08 1081.38 1083.44 1089.44 1090.18 1090.41 eigval : 1092.29 1096.26 1097.03 1105.92 1111.82 1114.37 eigval : 1117.65 1120.12 1125.77 1128.50 1130.33 1133.21 eigval : 1140.09 1141.81 1144.60 1145.46 1148.18 1149.52 eigval : 1150.00 1155.00 1156.16 1156.69 1159.40 1160.64 eigval : 1161.82 1164.89 1166.54 1167.44 1173.36 1174.68 eigval : 1186.74 1190.79 1195.19 1199.19 1209.31 1212.95 eigval : 1217.96 1220.58 1221.88 1223.73 1228.00 1229.97 eigval : 1233.50 1234.14 1237.13 1239.91 1240.36 1246.62 eigval : 1247.42 1250.01 1257.57 1259.47 1261.66 1262.41 eigval : 1264.33 1268.34 1269.73 1290.65 1292.34 1306.63 eigval : 1307.22 1309.68 1310.16 1314.10 1318.06 1320.46 eigval : 1324.83 1327.05 1328.02 1330.78 1333.66 1335.91 eigval : 1339.44 1339.50 1341.34 1341.59 1342.60 1342.95 eigval : 1343.81 1346.44 1347.42 1351.53 1352.13 1354.20 eigval : 1354.52 1354.63 1358.36 1364.75 1402.42 1404.97 eigval : 1407.91 1410.72 1414.99 1415.46 1416.57 1420.74 eigval : 1435.65 1441.37 1452.77 1457.51 1460.05 1470.67 eigval : 1470.88 1473.75 1476.33 1477.01 1479.21 1480.16 eigval : 1482.13 1483.14 1485.30 1485.68 1485.95 1486.48 eigval : 1487.41 1488.91 1490.70 1491.45 1494.07 1494.99 eigval : 1495.74 1498.96 1502.81 1502.93 1508.96 1510.52 eigval : 1513.78 1514.09 1518.33 1715.50 1725.79 1736.28 eigval : 2739.61 2776.48 2816.28 2826.16 2849.25 2849.38 eigval : 2858.01 2867.39 2880.49 2887.27 2891.14 2897.17 eigval : 2897.53 2904.06 2913.51 2915.17 2916.08 2921.71 eigval : 2932.52 2934.46 2937.24 2937.52 2947.12 2954.47 eigval : 2959.22 2960.21 2963.09 2971.14 2971.85 2972.77 eigval : 2974.08 2975.48 2976.04 2976.07 2976.42 2980.61 eigval : 2981.71 2981.89 2984.13 2984.28 2985.04 2987.91 eigval : 2987.95 2989.14 2990.29 2992.74 2996.46 2997.82 eigval : 2999.03 3000.47 3000.82 3001.04 3001.51 3002.38 eigval : 3003.97 3004.79 3009.33 3010.72 3011.04 3021.75 eigval : 3022.15 3035.86 3036.95 3040.77 3042.60 3044.26 eigval : 3044.67 3046.25 3051.83 3054.71 3351.35 3431.74 reduced masses (amu) 1: 19.03 2: 17.46 3: 20.98 4: 14.46 5: 14.54 6: 14.98 7: 13.19 8: 10.39 9: 11.07 10: 10.72 11: 10.31 12: 10.86 13: 10.55 14: 10.76 15: 11.13 16: 10.97 17: 10.64 18: 14.01 19: 12.09 20: 11.60 21: 10.12 22: 12.68 23: 11.53 24: 10.54 25: 14.05 26: 10.29 27: 12.97 28: 10.05 29: 11.07 30: 11.53 31: 10.10 32: 18.69 33: 10.91 34: 11.45 35: 9.91 36: 13.97 37: 10.46 38: 14.27 39: 9.86 40: 11.22 41: 12.02 42: 11.32 43: 30.94 44: 18.93 45: 14.51 46: 12.03 47: 20.78 48: 21.14 49: 20.48 50: 12.57 51: 25.47 52: 4.24 53: 2.54 54: 2.41 55: 19.28 56: 13.07 57: 9.82 58: 14.64 59: 10.35 60: 13.27 61: 19.14 62: 10.26 63: 9.10 64: 14.36 65: 12.73 66: 13.51 67: 13.18 68: 11.64 69: 13.11 70: 11.77 71: 9.99 72: 10.06 73: 13.14 74: 11.67 75: 9.54 76: 8.23 77: 9.87 78: 11.52 79: 10.64 80: 10.98 81: 8.88 82: 10.15 83: 14.01 84: 10.33 85: 9.43 86: 9.42 87: 8.38 88: 9.58 89: 11.06 90: 10.34 91: 5.72 92: 10.51 93: 11.93 94: 10.46 95: 10.13 96: 9.24 97: 9.69 98: 9.79 99: 8.56 100: 7.79 101: 10.04 102: 8.47 103: 9.82 104: 8.74 105: 9.50 106: 10.14 107: 12.22 108: 12.41 109: 12.56 110: 12.46 111: 12.57 112: 12.33 113: 8.91 114: 9.52 115: 9.40 116: 2.72 117: 1.91 118: 2.61 119: 3.10 120: 3.63 121: 4.47 122: 3.98 123: 6.05 124: 5.74 125: 5.94 126: 6.69 127: 5.07 128: 8.01 129: 6.92 130: 6.46 131: 4.02 132: 5.81 133: 5.47 134: 7.91 135: 7.82 136: 8.85 137: 6.89 138: 6.60 139: 8.61 140: 7.44 141: 6.30 142: 5.99 143: 11.30 144: 8.05 145: 7.92 146: 9.47 147: 9.52 148: 8.64 149: 8.61 150: 9.28 151: 8.48 152: 8.10 153: 7.30 154: 8.00 155: 7.70 156: 9.34 157: 7.48 158: 8.45 159: 8.83 160: 9.25 161: 7.16 162: 7.37 163: 10.98 164: 11.73 165: 8.33 166: 7.32 167: 9.25 168: 8.97 169: 9.77 170: 8.02 171: 6.31 172: 9.21 173: 8.71 174: 7.02 175: 8.60 176: 7.53 177: 6.46 178: 9.63 179: 8.22 180: 7.93 181: 8.48 182: 8.39 183: 6.44 184: 6.92 185: 7.55 186: 7.81 187: 6.74 188: 5.31 189: 7.39 190: 7.23 191: 6.97 192: 8.05 193: 5.93 194: 7.81 195: 8.46 196: 7.22 197: 8.52 198: 5.94 199: 8.14 200: 8.35 201: 7.61 202: 7.51 203: 9.06 204: 7.96 205: 3.01 206: 4.52 207: 5.65 208: 3.67 209: 4.01 210: 4.84 211: 4.32 212: 4.01 213: 3.55 214: 5.02 215: 3.69 216: 4.29 217: 4.58 218: 4.26 219: 4.64 220: 3.71 221: 3.78 222: 3.46 223: 4.11 224: 2.99 225: 3.91 226: 1.94 227: 3.19 228: 2.18 229: 3.89 230: 4.47 231: 6.18 232: 3.72 233: 3.73 234: 4.17 235: 4.66 236: 3.74 237: 3.68 238: 3.82 239: 3.69 240: 7.84 241: 4.10 242: 4.14 243: 4.20 244: 3.85 245: 4.36 246: 4.35 247: 4.73 248: 4.80 249: 4.03 250: 4.30 251: 4.11 252: 5.69 253: 4.41 254: 4.33 255: 4.69 256: 4.28 257: 4.45 258: 4.40 259: 4.35 260: 4.36 261: 3.70 262: 2.99 263: 3.25 264: 3.23 265: 6.18 266: 3.20 267: 4.58 268: 8.44 269: 3.22 270: 3.38 271: 1.95 272: 2.09 273: 1.94 274: 1.93 275: 1.89 276: 1.86 277: 1.89 278: 1.89 279: 1.93 280: 1.92 281: 1.88 282: 1.85 283: 1.87 284: 1.85 285: 1.87 286: 1.61 287: 1.83 288: 1.89 289: 1.55 290: 1.55 291: 1.88 292: 1.56 293: 1.83 294: 1.91 295: 1.64 296: 1.84 297: 1.84 298: 1.84 299: 1.94 300: 1.68 301: 1.90 302: 1.86 303: 1.81 304: 12.85 305: 13.10 306: 13.16 307: 1.78 308: 2.02 309: 1.73 310: 1.63 311: 1.77 312: 1.80 313: 1.82 314: 1.51 315: 1.95 316: 1.74 317: 1.74 318: 1.83 319: 1.85 320: 1.71 321: 1.59 322: 1.59 323: 1.89 324: 1.47 325: 1.79 326: 1.74 327: 1.55 328: 1.69 329: 1.71 330: 1.82 331: 1.85 332: 1.95 333: 1.75 334: 1.75 335: 1.80 336: 1.88 337: 1.66 338: 1.96 339: 1.88 340: 1.90 341: 1.96 342: 1.64 343: 1.80 344: 1.89 345: 1.78 346: 1.77 347: 1.51 348: 1.92 349: 1.97 350: 1.92 351: 1.81 352: 1.63 353: 1.55 354: 1.53 355: 1.85 356: 1.50 357: 1.56 358: 1.53 359: 1.55 360: 1.60 361: 1.69 362: 1.66 363: 1.64 364: 1.54 365: 1.61 366: 1.63 367: 1.81 368: 1.75 369: 1.60 370: 1.95 371: 1.91 372: 1.74 373: 1.57 374: 1.62 375: 1.64 376: 1.66 377: 1.93 378: 1.84 IR intensities (km·mol⁻¹) 1: 0.13 2: 0.40 3: 0.95 4: 0.76 5: 0.62 6: 2.08 7: 1.24 8: 0.27 9: 0.88 10: 0.61 11: 0.91 12: 0.09 13: 0.64 14: 2.13 15: 1.14 16: 1.36 17: 1.77 18: 4.63 19: 0.09 20: 0.87 21: 0.25 22: 6.02 23: 1.78 24: 0.94 25: 1.56 26: 4.72 27: 1.15 28: 5.73 29: 0.17 30: 9.21 31: 6.73 32: 8.27 33: 4.48 34: 2.19 35: 1.82 36: 2.96 37: 1.98 38: 2.59 39: 11.65 40: 2.17 41: 1.28 42: 4.90 43: 5.18 44: 8.05 45: 0.90 46: 2.25 47: 2.32 48: 4.05 49: 7.95 50: 2.46 51: 3.29 52: 1.51 53: 0.20 54: 0.55 55: 1.42 56: 4.62 57: 1.26 58: 8.24 59: 1.69 60: 3.20 61: 17.17 62: 9.74 63: 4.76 64: 15.32 65: 45.41 66: 10.74 67: 16.20 68: 24.40 69: 28.54 70: 9.15 71: 8.97 72: 16.45 73: 29.87 74: 64.30 75: 23.35 76: 2.69 77: 7.18 78: 22.01 79: 5.81 80: 8.99 81: 8.87 82: 6.07 83: 21.09 84: 9.08 85: 11.66 86: 16.50 87: 12.53 88: 33.25 89: 39.10 90: 19.96 91: 72.83 92: 36.86 93: 11.31 94: 24.19 95: 39.48 96: 7.71 97: 17.20 98: 30.02 99: 7.93 100: 2.25 101: 36.52 102: 60.05 103:167.97 104: 27.74 105: 82.24 106: 51.89 107: 12.85 108: 20.26 109:127.70 110: 2.65 111: 85.74 112: 66.90 113: 16.03 114: 18.55 115: 9.76 116:200.87 117: 6.77 118: 14.76 119: 4.61 120: 23.95 121: 43.34 122: 3.77 123: 23.23 124: 9.31 125: 17.53 126: 77.76 127: 0.55 128: 7.88 129: 9.68 130: 13.19 131: 1.05 132: 4.33 133: 10.01 134: 2.62 135: 12.61 136: 1.65 137: 20.39 138: 4.50 139: 70.95 140: 95.00 141: 11.17 142: 6.89 143: 19.66 144: 1.30 145: 31.25 146: 14.00 147: 80.86 148: 3.92 149: 19.70 150: 48.93 151: 41.35 152: 29.96 153: 4.49 154: 20.94 155: 12.83 156: 73.53 157: 8.45 158: 8.81 159: 26.38 160:193.17 161: 15.63 162: 6.15 163:132.41 164: 55.82 165: 94.40 166: 58.88 167:109.22 168: 61.60 169: 42.11 170: 3.31 171: 29.27 172: 8.31 173: 14.25 174: 2.72 175: 22.74 176:109.25 177: 18.88 178:191.15 179: 55.02 180: 44.07 181: 5.89 182:105.83 183: 0.33 184: 19.22 185: 1.59 186: 19.37 187: 7.83 188: 15.74 189:160.85 190: 16.64 191: 23.45 192:151.94 193: 21.99 194: 64.45 195: 3.83 196: 87.83 197: 19.51 198: 11.74 199: 3.06 200: 3.32 201: 17.97 202: 16.70 203:185.53 204: 47.21 205: 8.27 206:135.18 207: 37.78 208: 11.28 209: 16.49 210: 2.22 211: 5.14 212: 57.73 213: 9.94 214: 9.67 215: 7.75 216: 6.94 217: 7.70 218: 4.65 219: 50.76 220: 2.96 221: 45.61 222: 43.48 223: 31.14 224: 26.99 225: 24.69 226: 6.75 227: 18.42 228: 4.95 229: 30.85 230: 80.31 231: 31.63 232: 3.40 233: 10.97 234: 2.18 235: 10.08 236: 2.98 237: 13.07 238: 15.88 239: 6.79 240:235.33 241: 7.33 242: 3.09 243: 13.85 244: 12.56 245: 15.07 246: 15.68 247: 14.32 248: 7.76 249: 0.35 250: 15.95 251: 0.67 252: 75.58 253: 8.50 254: 8.49 255: 14.98 256: 3.77 257: 15.82 258: 3.40 259: 2.23 260: 3.59 261: 3.18 262: 8.97 263: 0.73 264: 5.45 265: 70.05 266: 6.71 267:179.00 268:748.45 269: 39.61 270:112.52 271: 19.59 272: 29.21 273: 5.67 274: 5.93 275: 6.19 276: 3.51 277: 5.65 278: 1.56 279: 1.15 280: 0.37 281: 0.92 282: 9.85 283: 3.98 284: 0.12 285: 1.45 286: 3.42 287: 2.57 288: 1.16 289: 2.30 290: 9.62 291: 1.70 292: 4.11 293: 0.78 294: 0.62 295: 2.34 296: 2.25 297: 0.82 298: 4.13 299: 2.03 300: 1.41 301: 1.76 302: 0.63 303: 3.55 304:****** 305:****** 306:183.79 307:279.71 308:****** 309:360.99 310: 66.24 311: 13.71 312: 44.91 313: 32.40 314: 44.00 315: 11.02 316: 24.98 317: 55.88 318: 75.20 319: 37.56 320: 61.96 321: 35.21 322: 54.04 323: 32.31 324: 36.02 325: 24.35 326: 15.10 327: 25.51 328: 55.97 329: 17.75 330: 14.04 331: 61.60 332: 33.83 333: 9.30 334: 14.03 335: 1.02 336: 7.72 337: 36.70 338: 41.66 339: 19.45 340: 11.21 341: 53.27 342: 5.72 343: 11.06 344: 11.52 345: 40.80 346: 25.17 347: 45.21 348: 8.51 349: 31.59 350: 34.04 351: 89.06 352: 40.52 353: 67.42 354: 67.82 355: 63.92 356: 14.73 357: 44.83 358:106.37 359: 60.48 360: 16.68 361:146.48 362: 87.64 363:122.08 364: 88.99 365: 42.61 366: 50.19 367: 73.90 368: 45.59 369: 40.17 370: 47.05 371: 48.12 372: 3.42 373: 35.47 374: 27.82 375: 26.04 376: 21.25 377:824.32 378: 48.82 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: 0.00 298: 0.00 299: 0.00 300: 0.00 301: 0.00 302: 0.00 303: 0.00 304: 0.00 305: 0.00 306: 0.00 307: 0.00 308: 0.00 309: 0.00 310: 0.00 311: 0.00 312: 0.00 313: 0.00 314: 0.00 315: 0.00 316: 0.00 317: 0.00 318: 0.00 319: 0.00 320: 0.00 321: 0.00 322: 0.00 323: 0.00 324: 0.00 325: 0.00 326: 0.00 327: 0.00 328: 0.00 329: 0.00 330: 0.00 331: 0.00 332: 0.00 333: 0.00 334: 0.00 335: 0.00 336: 0.00 337: 0.00 338: 0.00 339: 0.00 340: 0.00 341: 0.00 342: 0.00 343: 0.00 344: 0.00 345: 0.00 346: 0.00 347: 0.00 348: 0.00 349: 0.00 350: 0.00 351: 0.00 352: 0.00 353: 0.00 354: 0.00 355: 0.00 356: 0.00 357: 0.00 358: 0.00 359: 0.00 360: 0.00 361: 0.00 362: 0.00 363: 0.00 364: 0.00 365: 0.00 366: 0.00 367: 0.00 368: 0.00 369: 0.00 370: 0.00 371: 0.00 372: 0.00 373: 0.00 374: 0.00 375: 0.00 376: 0.00 377: 0.00 378: 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 371 : : # imaginary freq. 1 : : 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 5.27 -2.76789 ( 0.01%) -1.72297 ( 99.99%) -1.72310 2 9.27 -2.43314 ( 0.12%) -1.55561 ( 99.88%) -1.55665 3 11.29 -2.31679 ( 0.26%) -1.49743 ( 99.74%) -1.49956 4 15.22 -2.13979 ( 0.85%) -1.40892 ( 99.15%) -1.41514 5 22.16 -1.91729 ( 3.71%) -1.29760 ( 96.29%) -1.32062 6 22.55 -1.90683 ( 3.98%) -1.29236 ( 96.02%) -1.31680 7 27.64 -1.78647 ( 8.54%) -1.23212 ( 91.46%) -1.27947 8 30.41 -1.72992 ( 12.04%) -1.20380 ( 87.96%) -1.26716 9 34.72 -1.65162 ( 18.87%) -1.16457 ( 81.13%) -1.25646 10 36.25 -1.62614 ( 21.65%) -1.15180 ( 78.35%) -1.25449 11 37.19 -1.61099 ( 23.44%) -1.14420 ( 76.56%) -1.25361 12 41.53 -1.54589 ( 32.24%) -1.11156 ( 67.76%) -1.25158 13 45.45 -1.49258 ( 40.57%) -1.08480 ( 59.43%) -1.25025 14 49.18 -1.44608 ( 48.34%) -1.06145 ( 51.66%) -1.24739 15 60.25 -1.32644 ( 67.83%) -1.00129 ( 32.17%) -1.22184 16 63.73 -1.29340 ( 72.53%) -0.98465 ( 27.47%) -1.20858 17 66.54 -1.26809 ( 75.82%) -0.97189 ( 24.18%) -1.19648 18 70.37 -1.23526 ( 79.69%) -0.95532 ( 20.31%) -1.17839 19 73.38 -1.21063 ( 82.27%) -0.94288 ( 17.73%) -1.16316 20 77.91 -1.17553 ( 85.50%) -0.92514 ( 14.50%) -1.13922 21 81.69 -1.14784 ( 87.69%) -0.91112 ( 12.31%) -1.11871 22 85.12 -1.12377 ( 89.36%) -0.89892 ( 10.64%) -1.09985 23 87.79 -1.10574 ( 90.48%) -0.88978 ( 9.52%) -1.08518 24 88.78 -1.09920 ( 90.86%) -0.88646 ( 9.14%) -1.07976 25 98.89 -1.03636 ( 93.87%) -0.85450 ( 6.13%) -1.02521 26 101.50 -1.02125 ( 94.44%) -0.84679 ( 5.56%) -1.01155 27 104.77 -1.00283 ( 95.07%) -0.83739 ( 4.93%) -0.99468 28 116.15 -0.94316 ( 96.68%) -0.80685 ( 3.32%) -0.93863 29 121.85 -0.91555 ( 97.24%) -0.79266 ( 2.76%) -0.91216 30 126.35 -0.89470 ( 97.61%) -0.78192 ( 2.39%) -0.89200 31 137.72 -0.84536 ( 98.29%) -0.75640 ( 1.71%) -0.84384 32 138.14 -0.84359 ( 98.31%) -0.75549 ( 1.69%) -0.84211 33 149.70 -0.79786 ( 98.77%) -0.73169 ( 1.23%) -0.79705 34 160.52 -0.75839 ( 99.07%) -0.71101 ( 0.93%) -0.75794 35 164.61 -0.74422 ( 99.16%) -0.70356 ( 0.84%) -0.74388 36 170.26 -0.72527 ( 99.26%) -0.69355 ( 0.74%) -0.72503 37 178.00 -0.70043 ( 99.38%) -0.68039 ( 0.62%) -0.70031 38 180.21 -0.69356 ( 99.41%) -0.67674 ( 0.59%) -0.69347 39 191.75 -0.65915 ( 99.54%) -0.65834 ( 0.46%) -0.65915 40 193.04 -0.65545 ( 99.55%) -0.65636 ( 0.45%) -0.65545 41 197.19 -0.64375 ( 99.59%) -0.65006 ( 0.41%) -0.64378 42 205.92 -0.62001 ( 99.65%) -0.63723 ( 0.35%) -0.62007 43 206.13 -0.61945 ( 99.66%) -0.63692 ( 0.34%) -0.61951 44 212.83 -0.60203 ( 99.70%) -0.62744 ( 0.30%) -0.60211 45 223.55 -0.57546 ( 99.75%) -0.61289 ( 0.25%) -0.57556 46 228.05 -0.56477 ( 99.77%) -0.60699 ( 0.23%) -0.56486 47 231.71 -0.55625 ( 99.78%) -0.60227 ( 0.22%) -0.55635 48 233.81 -0.55143 ( 99.79%) -0.59960 ( 0.21%) -0.55153 49 234.80 -0.54918 ( 99.79%) -0.59835 ( 0.21%) -0.54928 50 239.64 -0.53833 ( 99.81%) -0.59231 ( 0.19%) -0.53843 51 247.61 -0.52103 ( 99.83%) -0.58261 ( 0.17%) -0.52113 52 251.65 -0.51251 ( 99.84%) -0.57781 ( 0.16%) -0.51261 53 255.48 -0.50460 ( 99.85%) -0.57334 ( 0.15%) -0.50470 54 264.12 -0.48730 ( 99.87%) -0.56349 ( 0.13%) -0.48739 55 265.96 -0.48370 ( 99.88%) -0.56143 ( 0.12%) -0.48379 56 283.81 -0.45038 ( 99.90%) -0.54219 ( 0.10%) -0.45047 57 293.62 -0.43322 ( 99.92%) -0.53213 ( 0.08%) -0.43330 58 299.89 -0.42263 ( 99.92%) -0.52586 ( 0.08%) -0.42271 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.388E+30 35127.535 204.906 226.324 ROT 0.875E+08 888.752 2.981 39.321 INT 0.339E+38 36016.287 207.887 265.646 TR 0.238E+29 1481.254 4.968 46.059 TOT 37497.5412 212.8552 311.7045 1304.1715 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.597561E-01 0.114695E+01 0.148101E+00 0.998849E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -169.459951409896 Eh :: ::.................................................:: :: total energy -170.458800710039 Eh :: :: zero point energy 1.087194019896 Eh :: :: G(RRHO) w/o ZPVE -0.088344719753 Eh :: :: G(RRHO) contrib. 0.998849300143 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: imag cut-off (cm-1) : 5.00 found 1 significant imaginary frequency writing imag mode distorted coords to xtbhess.xyz for further optimization. optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -170.458800710039 Eh | | TOTAL ENTHALPY -169.311850554538 Eh | | TOTAL FREE ENERGY -169.459951409896 Eh | | GRADIENT NORM 0.000539569147 Eh/α | | HOMO-LUMO GAP 1.629012275542 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:45:03.889 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 1 min, 4.223 sec * cpu-time: 0 d, 0 h, 8 min, 19.338 sec * ratio c/w: 7.775 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.132 sec * cpu-time: 0 d, 0 h, 0 min, 1.030 sec * ratio c/w: 7.823 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 15.622 sec * cpu-time: 0 d, 0 h, 2 min, 4.913 sec * ratio c/w: 7.996 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 48.198 sec * cpu-time: 0 d, 0 h, 6 min, 11.596 sec * ratio c/w: 7.710 speedup