----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 12:32:53.936 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node070 coordinate file : orca.xyz omp threads : 12 molecular fragmentation (1/2 indicates fragments): 111111111111112111111111111111111111111111111111111111111111111111111111 111111111111111111111111111111111111111111 # atoms in fragment 1/2: 113 1 fragment masses (1/2) : 773.28 1.01 CMA distance (Bohr) : 7.786 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 ................................................... : SETUP : :.................................................: : # basis functions 273 : : # atomic orbitals 269 : : # shells 163 : : # electrons 265 : : 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 -142.6281766 -0.142628E+03 0.513E+00 2.13 0.0 T 2 -139.8815576 0.274662E+01 0.569E+00 0.03 1.0 T 3 -144.2752931 -0.439374E+01 0.363E+00 2.42 1.0 T 4 -144.3121033 -0.368102E-01 0.224E+00 2.45 1.0 T 5 -144.3680229 -0.559195E-01 0.248E+00 2.32 1.0 T 6 -144.4052350 -0.372121E-01 0.103E+00 2.43 1.0 T 7 -144.3990490 0.618594E-02 0.159E+00 2.42 1.0 T 8 -144.4072594 -0.821041E-02 0.685E-01 2.42 1.0 T 9 -144.4122467 -0.498724E-02 0.241E-01 2.42 1.0 T 10 -144.4132451 -0.998413E-03 0.164E-01 2.41 1.0 T 11 -144.4136738 -0.428713E-03 0.115E-01 2.39 1.0 T 12 -144.4141112 -0.437381E-03 0.617E-02 2.33 1.0 T 13 -144.4142069 -0.956975E-04 0.444E-02 2.31 1.0 T 14 -144.4142440 -0.371727E-04 0.338E-02 2.29 1.0 T 15 -144.4142832 -0.391092E-04 0.298E-02 2.29 1.0 T 16 -144.4142995 -0.163491E-04 0.970E-03 2.28 1.0 T 17 -144.4143008 -0.130449E-05 0.139E-02 2.28 1.0 T 18 -144.4143035 -0.271676E-05 0.741E-03 2.29 1.3 T 19 -144.4143037 -0.190878E-06 0.240E-03 2.29 3.9 T 20 -144.4143039 -0.149268E-06 0.109E-03 2.29 8.6 T 21 -144.4143039 -0.409818E-07 0.475E-04 2.29 19.7 T 22 -144.4143039 -0.590256E-08 0.200E-04 2.29 46.8 T *** convergence criteria satisfied after 22 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0522789 -28.6340 ... ... ... ... 127 2.0000 -0.3627158 -9.8700 128 2.0000 -0.3594049 -9.7799 129 2.0000 -0.3130149 -8.5176 130 2.0000 -0.3056612 -8.3175 131 2.0000 -0.2919252 -7.9437 132 1.6341 -0.2500522 -6.8043 133 1.3659 -0.2490079 -6.7758 (HOMO) 134 -0.1647634 -4.4834 (LUMO) 135 -0.1622551 -4.4152 136 -0.1608357 -4.3766 137 -0.1607076 -4.3731 138 -0.1493646 -4.0644 ... ... ... 269 2.3129268 62.9379 ------------------------------------------------------------- HL-Gap 0.0842445 Eh 2.2924 eV Fermi-level -0.2282078 Eh -6.2099 eV SCC (total) 0 d, 0 h, 0 min, 0.639 sec SCC setup ... 0 min, 0.003 sec ( 0.447%) Dispersion ... 0 min, 0.003 sec ( 0.504%) classical contributions ... 0 min, 0.000 sec ( 0.038%) integral evaluation ... 0 min, 0.014 sec ( 2.153%) iterations ... 0 min, 0.566 sec ( 88.584%) molecular gradient ... 0 min, 0.052 sec ( 8.108%) printout ... 0 min, 0.001 sec ( 0.155%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -142.806145040750 Eh :: :: total w/o Gsasa/hb -142.768055414558 Eh :: :: gradient norm 0.088272834763 Eh/a0 :: :: HOMO-LUMO gap 2.292408876087 eV :: ::.................................................:: :: SCC energy -144.414303910313 Eh :: :: -> isotropic ES 0.095805727555 Eh :: :: -> anisotropic ES 0.032658618711 Eh :: :: -> anisotropic XC 0.078340382321 Eh :: :: -> dispersion -0.151788513283 Eh :: :: -> Gsolv -0.047260181857 Eh :: :: -> Gelec -0.009170555666 Eh :: :: -> Gsasa -0.042613506063 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.597975610884 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 342 : : ANC micro-cycles 20 : : degrees of freedom 336 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0650676837830816E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010691 0.010727 0.010745 0.010899 0.010910 0.011100 0.011112 0.011280 0.011374 0.011530 0.011623 Highest eigenvalues 1.296335 1.328504 1.345482 1.350586 1.409042 1.416604 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -144.4143039 -0.144414E+03 0.104E-04 2.29 0.0 T 2 -144.4143039 0.189260E-09 0.307E-04 2.29 30.5 T 3 -144.4143039 -0.292459E-09 0.118E-04 2.29 79.2 T SCC iter. ... 0 min, 0.035 sec gradient ... 0 min, 0.042 sec * total energy : -142.8061450 Eh change -0.1217103E-08 Eh gradient norm : 0.0882749 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3382992 α lambda -0.1749299E-01 maximum displ.: 0.0700881 α in ANC's #216, #137, #180, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -144.4868011 -0.144487E+03 0.556E-01 2.39 0.0 T 2 -144.4577971 0.290040E-01 0.249E+00 2.34 1.0 T 3 -144.4880291 -0.302320E-01 0.277E-01 2.41 1.0 T 4 -144.4875159 0.513238E-03 0.408E-01 2.41 1.0 T 5 -144.4875364 -0.205541E-04 0.368E-01 2.39 1.0 T 6 -144.4882435 -0.707038E-03 0.758E-02 2.40 1.0 T 7 -144.4882726 -0.291009E-04 0.231E-02 2.40 1.0 T 8 -144.4882750 -0.239283E-05 0.150E-02 2.40 1.0 T 9 -144.4882762 -0.124163E-05 0.563E-03 2.40 1.7 T 10 -144.4882769 -0.666858E-06 0.566E-03 2.40 1.7 T 11 -144.4882771 -0.187337E-06 0.367E-03 2.40 2.6 T 12 -144.4882772 -0.143217E-06 0.313E-03 2.40 3.0 T 13 -144.4882774 -0.209678E-06 0.306E-03 2.40 3.1 T 14 -144.4882775 -0.941311E-07 0.140E-03 2.40 6.7 T 15 -144.4882775 -0.112476E-07 0.305E-04 2.40 30.7 T 16 -144.4882775 -0.967589E-09 0.183E-04 2.40 51.1 T SCC iter. ... 0 min, 0.178 sec gradient ... 0 min, 0.043 sec * total energy : -142.8162019 Eh change -0.1005687E-01 Eh gradient norm : 0.0385571 Eh/α predicted -0.9749071E-02 ( -3.06%) displ. norm : 0.3583661 α lambda -0.6082024E-02 maximum displ.: 0.1926639 α in ANC's #34, #39, #35, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -144.5332786 -0.144533E+03 0.266E-01 2.35 0.0 T 2 -144.5250836 0.819498E-02 0.145E+00 2.33 1.0 T 3 -144.5335825 -0.849893E-02 0.886E-02 2.34 1.0 T 4 -144.5329716 0.610906E-03 0.335E-01 2.35 1.0 T 5 -144.5335864 -0.614761E-03 0.430E-02 2.35 1.0 T 6 -144.5336116 -0.252653E-04 0.248E-02 2.34 1.0 T 7 -144.5336135 -0.182546E-05 0.961E-03 2.34 1.0 T 8 -144.5336155 -0.198135E-05 0.402E-03 2.35 2.3 T 9 -144.5336156 -0.169195E-06 0.387E-03 2.34 2.4 T 10 -144.5336158 -0.182378E-06 0.231E-03 2.34 4.1 T 11 -144.5336159 -0.101817E-06 0.153E-03 2.34 6.1 T 12 -144.5336159 -0.397486E-07 0.203E-03 2.34 4.6 T 13 -144.5336160 -0.948433E-07 0.685E-04 2.34 13.7 T 14 -144.5336161 -0.106535E-07 0.345E-04 2.34 27.1 T SCC iter. ... 0 min, 0.157 sec gradient ... 0 min, 0.043 sec * total energy : -142.8190059 Eh change -0.2803953E-02 Eh gradient norm : 0.0143469 Eh/α predicted -0.3431560E-02 ( 22.38%) displ. norm : 0.1775396 α lambda -0.1038168E-02 maximum displ.: 0.0799447 α in ANC's #34, #39, #19, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -144.5307686 -0.144531E+03 0.608E-02 2.33 0.0 T 2 -144.5306354 0.133199E-03 0.200E-01 2.32 1.0 T 3 -144.5307617 -0.126345E-03 0.714E-02 2.33 1.0 T 4 -144.5307764 -0.146631E-04 0.375E-02 2.33 1.0 T 5 -144.5307767 -0.317654E-06 0.241E-02 2.33 1.0 T 6 -144.5307792 -0.249399E-05 0.139E-02 2.33 1.0 T 7 -144.5307804 -0.120781E-05 0.481E-03 2.33 1.9 T 8 -144.5307805 -0.136734E-06 0.166E-03 2.33 5.6 T 9 -144.5307806 -0.260509E-07 0.116E-03 2.33 8.1 T 10 -144.5307806 -0.135809E-07 0.996E-04 2.33 9.4 T 11 -144.5307806 -0.125669E-07 0.589E-04 2.33 15.9 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.043 sec * total energy : -142.8196975 Eh change -0.6916350E-03 Eh gradient norm : 0.0067368 Eh/α predicted -0.5362984E-03 ( -22.46%) displ. norm : 0.2310942 α lambda -0.5453220E-03 maximum displ.: 0.0961733 α in ANC's #34, #8, #39, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -144.5245814 -0.144525E+03 0.400E-02 2.30 0.0 T 2 -144.5245485 0.329380E-04 0.110E-01 2.30 1.0 T 3 -144.5245760 -0.275621E-04 0.596E-02 2.30 1.0 T 4 -144.5245896 -0.135562E-04 0.181E-02 2.30 1.0 T 5 -144.5245893 0.267950E-06 0.129E-02 2.30 1.0 T 6 -144.5245881 0.118423E-05 0.205E-02 2.30 1.0 T 7 -144.5245907 -0.252087E-05 0.474E-03 2.30 2.0 T 8 -144.5245908 -0.123410E-06 0.147E-03 2.30 6.4 T 9 -144.5245908 -0.246044E-07 0.112E-03 2.30 8.3 T 10 -144.5245908 -0.275869E-07 0.109E-03 2.30 8.6 T 11 -144.5245909 -0.136578E-07 0.745E-04 2.30 12.6 T 12 -144.5245909 -0.141755E-07 0.479E-04 2.30 19.6 T SCC iter. ... 0 min, 0.133 sec gradient ... 0 min, 0.043 sec * total energy : -142.8200699 Eh change -0.3724242E-03 Eh gradient norm : 0.0041564 Eh/α predicted -0.2872348E-03 ( -22.87%) displ. norm : 0.2314162 α lambda -0.2880675E-03 maximum displ.: 0.0855131 α in ANC's #34, #8, #19, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -144.5232011 -0.144523E+03 0.568E-02 2.27 0.0 T 2 -144.5228961 0.304981E-03 0.298E-01 2.28 1.0 T 3 -144.5232025 -0.306446E-03 0.482E-02 2.27 1.0 T 4 -144.5232130 -0.105057E-04 0.133E-02 2.27 1.0 T 5 -144.5232077 0.537092E-05 0.310E-02 2.27 1.0 T 6 -144.5232130 -0.536889E-05 0.104E-02 2.27 1.0 T 7 -144.5232136 -0.578649E-06 0.388E-03 2.27 2.4 T 8 -144.5232137 -0.822340E-07 0.122E-03 2.27 7.7 T 9 -144.5232137 -0.213210E-07 0.845E-04 2.27 11.1 T 10 -144.5232137 -0.167248E-07 0.815E-04 2.27 11.5 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.043 sec * total energy : -142.8202728 Eh change -0.2028642E-03 Eh gradient norm : 0.0042099 Eh/α predicted -0.1517578E-03 ( -25.19%) displ. norm : 0.2270461 α lambda -0.1904172E-03 maximum displ.: 0.1037811 α in ANC's #8, #9, #34, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -144.5241193 -0.144524E+03 0.666E-02 2.25 0.0 T 2 -144.5234567 0.662661E-03 0.386E-01 2.26 1.0 T 3 -144.5241316 -0.674933E-03 0.386E-02 2.25 1.0 T 4 -144.5241378 -0.619617E-05 0.140E-02 2.26 1.0 T 5 -144.5241276 0.101790E-04 0.459E-02 2.26 1.0 T 6 -144.5241383 -0.106370E-04 0.720E-03 2.26 1.3 T 7 -144.5241384 -0.194338E-06 0.357E-03 2.25 2.6 T 8 -144.5241385 -0.630514E-07 0.995E-04 2.25 9.4 T 9 -144.5241385 -0.105287E-07 0.559E-04 2.25 16.8 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.043 sec * total energy : -142.8204115 Eh change -0.1387585E-03 Eh gradient norm : 0.0035572 Eh/α predicted -0.1001169E-03 ( -27.85%) displ. norm : 0.2394611 α lambda -0.1535684E-03 maximum displ.: 0.1203214 α in ANC's #8, #9, #5, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -144.5261371 -0.144526E+03 0.621E-02 2.24 0.0 T 2 -144.5255767 0.560405E-03 0.361E-01 2.25 1.0 T 3 -144.5261489 -0.572236E-03 0.281E-02 2.24 1.0 T 4 -144.5261506 -0.173368E-05 0.191E-02 2.24 1.0 T 5 -144.5261394 0.111847E-04 0.503E-02 2.24 1.0 T 6 -144.5261522 -0.127240E-04 0.522E-03 2.24 1.8 T 7 -144.5261522 -0.763423E-07 0.361E-03 2.24 2.6 T 8 -144.5261523 -0.675097E-07 0.472E-04 2.24 19.8 T 9 -144.5261523 -0.134600E-08 0.314E-04 2.24 29.9 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.043 sec * total energy : -142.8205293 Eh change -0.1177500E-03 Eh gradient norm : 0.0027701 Eh/α predicted -0.8118987E-04 ( -31.05%) displ. norm : 0.2841844 α lambda -0.1544289E-03 maximum displ.: 0.1489661 α in ANC's #8, #9, #5, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -144.5277958 -0.144528E+03 0.778E-02 2.23 0.0 T 2 -144.5267154 0.108041E-02 0.463E-01 2.24 1.0 T 3 -144.5278219 -0.110652E-02 0.240E-02 2.23 1.0 T 4 -144.5278211 0.885794E-06 0.245E-02 2.24 1.0 T 5 -144.5278160 0.509528E-05 0.411E-02 2.24 1.0 T 6 -144.5278237 -0.772122E-05 0.676E-03 2.24 1.4 T 7 -144.5278238 -0.126592E-06 0.448E-03 2.24 2.1 T 8 -144.5278239 -0.101907E-06 0.793E-04 2.24 11.8 T 9 -144.5278239 -0.101336E-07 0.634E-04 2.24 14.8 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.043 sec * total energy : -142.8206529 Eh change -0.1235840E-03 Eh gradient norm : 0.0027647 Eh/α predicted -0.8345077E-04 ( -32.47%) displ. norm : 0.3310950 α lambda -0.1669363E-03 maximum displ.: 0.1761281 α in ANC's #8, #9, #5, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -144.5285494 -0.144529E+03 0.641E-02 2.23 0.0 T 2 -144.5279464 0.603074E-03 0.351E-01 2.24 1.0 T 3 -144.5285648 -0.618433E-03 0.218E-02 2.23 1.0 T 4 -144.5285600 0.478262E-05 0.332E-02 2.23 1.0 T 5 -144.5285639 -0.387912E-05 0.201E-02 2.23 1.0 T 6 -144.5285659 -0.200920E-05 0.528E-03 2.23 1.8 T 7 -144.5285661 -0.163450E-06 0.190E-03 2.23 4.9 T 8 -144.5285661 -0.316332E-07 0.133E-03 2.23 7.1 T 9 -144.5285661 -0.185969E-07 0.940E-04 2.23 10.0 T 10 -144.5285661 -0.320076E-07 0.571E-04 2.23 16.4 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.042 sec * total energy : -142.8207901 Eh change -0.1372331E-03 Eh gradient norm : 0.0033658 Eh/α predicted -0.9264638E-04 ( -32.49%) displ. norm : 0.3887920 α lambda -0.1822957E-03 maximum displ.: 0.2083586 α in ANC's #8, #9, #5, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -144.5281067 -0.144528E+03 0.793E-02 2.22 0.0 T 2 -144.5270842 0.102250E-02 0.437E-01 2.23 1.0 T 3 -144.5281324 -0.104823E-02 0.263E-02 2.22 1.0 T 4 -144.5281242 0.823997E-05 0.413E-02 2.22 1.0 T 5 -144.5281292 -0.498753E-05 0.378E-02 2.22 1.0 T 6 -144.5281346 -0.541661E-05 0.578E-03 2.22 1.6 T 7 -144.5281348 -0.220962E-06 0.172E-03 2.22 5.5 T 8 -144.5281349 -0.912671E-07 0.200E-03 2.22 4.7 T 9 -144.5281349 -0.256481E-07 0.858E-04 2.22 10.9 T 10 -144.5281349 -0.228865E-07 0.689E-04 2.22 13.6 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.043 sec * total energy : -142.8209381 Eh change -0.1480212E-03 Eh gradient norm : 0.0038110 Eh/α predicted -0.1049262E-03 ( -29.11%) displ. norm : 0.4290717 α lambda -0.1776559E-03 maximum displ.: 0.2311778 α in ANC's #8, #9, #5, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -144.5271036 -0.144527E+03 0.611E-02 2.21 0.0 T 2 -144.5266935 0.410095E-03 0.279E-01 2.21 1.0 T 3 -144.5271115 -0.418021E-03 0.358E-02 2.21 1.0 T 4 -144.5271079 0.362692E-05 0.423E-02 2.21 1.0 T 5 -144.5271019 0.602218E-05 0.648E-02 2.21 1.0 T 6 -144.5271172 -0.153455E-04 0.535E-03 2.21 1.8 T 7 -144.5271177 -0.522248E-06 0.327E-03 2.21 2.9 T 8 -144.5271178 -0.120838E-06 0.124E-03 2.21 7.6 T 9 -144.5271178 -0.467637E-08 0.711E-04 2.21 13.2 T 10 -144.5271179 -0.133381E-07 0.705E-04 2.21 13.3 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.043 sec * total energy : -142.8210798 Eh change -0.1416971E-03 Eh gradient norm : 0.0034607 Eh/α predicted -0.1051835E-03 ( -25.77%) displ. norm : 0.4282584 α lambda -0.1572317E-03 maximum displ.: 0.2319514 α in ANC's #8, #9, #5, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -144.5262824 -0.144526E+03 0.708E-02 2.19 0.0 T 2 -144.5256191 0.663236E-03 0.354E-01 2.20 1.0 T 3 -144.5262962 -0.677050E-03 0.377E-02 2.19 1.0 T 4 -144.5262919 0.428082E-05 0.520E-02 2.19 1.0 T 5 -144.5262894 0.252368E-05 0.597E-02 2.19 1.0 T 6 -144.5263030 -0.136240E-04 0.538E-03 2.19 1.7 T 7 -144.5263036 -0.609172E-06 0.291E-03 2.19 3.2 T 8 -144.5263038 -0.156143E-06 0.172E-03 2.19 5.4 T 9 -144.5263038 -0.665418E-08 0.603E-04 2.19 15.5 T 10 -144.5263038 -0.985631E-08 0.625E-04 2.19 15.0 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.043 sec * total energy : -142.8212053 Eh change -0.1254996E-03 Eh gradient norm : 0.0027404 Eh/α predicted -0.9303917E-04 ( -25.86%) displ. norm : 0.4289002 α lambda -0.1421984E-03 maximum displ.: 0.2330252 α in ANC's #8, #5, #9, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -144.5260345 -0.144526E+03 0.615E-02 2.18 0.0 T 2 -144.5256449 0.389645E-03 0.285E-01 2.18 1.0 T 3 -144.5260400 -0.395101E-03 0.428E-02 2.17 1.0 T 4 -144.5260423 -0.236142E-05 0.426E-02 2.17 1.0 T 5 -144.5260314 0.109406E-04 0.614E-02 2.18 1.0 T 6 -144.5260485 -0.170548E-04 0.546E-03 2.18 1.7 T 7 -144.5260492 -0.789444E-06 0.230E-03 2.18 4.1 T 8 -144.5260493 -0.905732E-07 0.188E-03 2.18 5.0 T 9 -144.5260493 -0.140193E-07 0.701E-04 2.18 13.4 T 10 -144.5260494 -0.126803E-07 0.790E-04 2.18 11.9 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.042 sec * total energy : -142.8213164 Eh change -0.1111108E-03 Eh gradient norm : 0.0023821 Eh/α predicted -0.8418364E-04 ( -24.23%) displ. norm : 0.3992601 α lambda -0.1181730E-03 maximum displ.: 0.2160550 α in ANC's #8, #5, #9, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -144.5263446 -0.144526E+03 0.672E-02 2.16 0.0 T 2 -144.5257698 0.574810E-03 0.342E-01 2.16 1.0 T 3 -144.5263569 -0.587062E-03 0.381E-02 2.16 1.0 T 4 -144.5263565 0.415188E-06 0.442E-02 2.16 1.0 T 5 -144.5263503 0.618619E-05 0.514E-02 2.16 1.0 T 6 -144.5263628 -0.125581E-04 0.535E-03 2.16 1.8 T 7 -144.5263635 -0.609702E-06 0.203E-03 2.16 4.6 T 8 -144.5263635 -0.787640E-07 0.126E-03 2.16 7.4 T 9 -144.5263635 -0.759962E-08 0.832E-04 2.16 11.3 T 10 -144.5263636 -0.118626E-07 0.677E-04 2.16 13.8 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.043 sec * total energy : -142.8214086 Eh change -0.9218432E-04 Eh gradient norm : 0.0025699 Eh/α predicted -0.6850618E-04 ( -25.69%) displ. norm : 0.3682237 α lambda -0.1032217E-03 maximum displ.: 0.1969542 α in ANC's #8, #5, #4, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -144.5272121 -0.144527E+03 0.580E-02 2.15 0.0 T 2 -144.5268198 0.392373E-03 0.289E-01 2.15 1.0 T 3 -144.5272205 -0.400788E-03 0.351E-02 2.15 1.0 T 4 -144.5272205 0.658759E-07 0.374E-02 2.15 1.0 T 5 -144.5272126 0.789725E-05 0.489E-02 2.15 1.0 T 6 -144.5272249 -0.123044E-04 0.467E-03 2.15 2.0 T 7 -144.5272253 -0.398243E-06 0.235E-03 2.15 4.0 T 8 -144.5272253 -0.397617E-07 0.121E-03 2.15 7.8 T 9 -144.5272253 -0.153051E-07 0.677E-04 2.15 13.8 T 10 -144.5272253 -0.919411E-08 0.605E-04 2.15 15.5 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.043 sec * total energy : -142.8214883 Eh change -0.7968388E-04 Eh gradient norm : 0.0026083 Eh/α predicted -0.5861183E-04 ( -26.44%) displ. norm : 0.3257562 α lambda -0.8950860E-04 maximum displ.: 0.1685264 α in ANC's #8, #5, #4, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -144.5281073 -0.144528E+03 0.546E-02 2.14 0.0 T 2 -144.5277295 0.377828E-03 0.273E-01 2.14 1.0 T 3 -144.5281165 -0.387003E-03 0.298E-02 2.14 1.0 T 4 -144.5281140 0.249392E-05 0.407E-02 2.14 1.0 T 5 -144.5281117 0.227248E-05 0.388E-02 2.14 1.0 T 6 -144.5281194 -0.771204E-05 0.369E-03 2.14 2.5 T 7 -144.5281196 -0.156269E-06 0.276E-03 2.14 3.4 T 8 -144.5281196 -0.422102E-07 0.875E-04 2.14 10.7 T 9 -144.5281196 -0.137963E-07 0.468E-04 2.14 20.0 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.043 sec * total energy : -142.8215571 Eh change -0.6879333E-04 Eh gradient norm : 0.0022147 Eh/α predicted -0.4950875E-04 ( -28.03%) displ. norm : 0.3022037 α lambda -0.8068074E-04 maximum displ.: 0.1487316 α in ANC's #8, #5, #4, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -144.5286984 -0.144529E+03 0.440E-02 2.14 0.0 T 2 -144.5284866 0.211713E-03 0.202E-01 2.14 1.0 T 3 -144.5287039 -0.217302E-03 0.244E-02 2.14 1.0 T 4 -144.5287001 0.383298E-05 0.419E-02 2.14 1.0 T 5 -144.5287002 -0.384129E-07 0.333E-02 2.14 1.0 T 6 -144.5287059 -0.575200E-05 0.322E-03 2.14 2.9 T 7 -144.5287060 -0.123698E-06 0.216E-03 2.14 4.3 T 8 -144.5287061 -0.271452E-07 0.822E-04 2.14 11.4 T 9 -144.5287061 -0.757819E-08 0.489E-04 2.14 19.1 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.043 sec * total energy : -142.8216187 Eh change -0.6164751E-04 Eh gradient norm : 0.0018919 Eh/α predicted -0.4402641E-04 ( -28.58%) displ. norm : 0.4301433 α lambda -0.7322842E-04 maximum displ.: 0.1968515 α in ANC's #8, #5, #3, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -144.5285864 -0.144529E+03 0.668E-02 2.13 0.0 T 2 -144.5280895 0.496954E-03 0.313E-01 2.14 1.0 T 3 -144.5286031 -0.513602E-03 0.273E-02 2.13 1.0 T 4 -144.5286001 0.295024E-05 0.316E-02 2.13 1.0 T 5 -144.5286032 -0.311567E-05 0.251E-02 2.13 1.0 T 6 -144.5286055 -0.221159E-05 0.124E-02 2.13 1.0 T 7 -144.5286062 -0.794184E-06 0.282E-03 2.13 3.3 T 8 -144.5286063 -0.475418E-07 0.160E-03 2.13 5.8 T 9 -144.5286063 -0.224691E-07 0.882E-04 2.13 10.6 T 10 -144.5286063 -0.199662E-07 0.600E-04 2.13 15.6 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.043 sec * total energy : -142.8216886 Eh change -0.6988977E-04 Eh gradient norm : 0.0024818 Eh/α predicted -0.3962727E-04 ( -43.30%) displ. norm : 0.1432393 α lambda -0.4259446E-04 maximum displ.: 0.0614387 α in ANC's #5, #8, #3, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -144.5285246 -0.144529E+03 0.205E-02 2.12 0.0 T 2 -144.5284808 0.438106E-04 0.100E-01 2.13 1.0 T 3 -144.5285264 -0.456392E-04 0.903E-03 2.12 1.0 T 4 -144.5285248 0.158702E-05 0.208E-02 2.12 1.0 T 5 -144.5285263 -0.145883E-05 0.760E-03 2.13 1.2 T 6 -144.5285266 -0.350599E-06 0.343E-03 2.13 2.7 T 7 -144.5285267 -0.105030E-06 0.549E-04 2.13 17.1 T 8 -144.5285267 -0.245018E-08 0.713E-04 2.13 13.1 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.043 sec * total energy : -142.8217251 Eh change -0.3642696E-04 Eh gradient norm : 0.0021059 Eh/α predicted -0.2173476E-04 ( -40.33%) displ. norm : 0.2848651 α lambda -0.8678857E-04 maximum displ.: 0.1153195 α in ANC's #5, #2, #3, ... * RMSD in coord.: 0.4574999 α energy gain -0.1558002E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.1667223310987750E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.011725 0.011757 0.011794 0.011940 0.011976 0.012123 0.012179 0.012347 0.012497 0.012555 0.012645 Highest eigenvalues 1.345395 1.426759 1.430536 1.435558 1.510273 1.514464 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -144.5275748 -0.144528E+03 0.585E-02 2.11 0.0 T 2 -144.5271340 0.440783E-03 0.327E-01 2.12 1.0 T 3 -144.5275890 -0.455006E-03 0.230E-02 2.11 1.0 T 4 -144.5275854 0.358946E-05 0.350E-02 2.11 1.0 T 5 -144.5275897 -0.429425E-05 0.172E-02 2.11 1.0 T 6 -144.5275909 -0.124184E-05 0.700E-03 2.11 1.3 T 7 -144.5275914 -0.478967E-06 0.998E-04 2.11 9.4 T 8 -144.5275914 -0.829368E-08 0.130E-03 2.11 7.2 T 9 -144.5275914 -0.108822E-07 0.462E-04 2.11 20.3 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.043 sec * total energy : -142.8217837 Eh change -0.5864348E-04 Eh gradient norm : 0.0016244 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0473230 α lambda -0.1777981E-04 maximum displ.: 0.0196507 α in ANC's #9, #3, #2, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -144.5281995 -0.144528E+03 0.922E-03 2.11 0.0 T 2 -144.5281939 0.557418E-05 0.393E-02 2.11 1.0 T 3 -144.5281997 -0.580534E-05 0.680E-03 2.11 1.4 T 4 -144.5281997 0.190813E-07 0.620E-03 2.11 1.5 T 5 -144.5281994 0.299559E-06 0.953E-03 2.11 1.0 T 6 -144.5281999 -0.467021E-06 0.170E-03 2.11 5.5 T 7 -144.5281999 -0.432983E-07 0.313E-04 2.11 29.9 T 8 -144.5281999 -0.965002E-09 0.325E-04 2.11 28.8 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.043 sec * total energy : -142.8218051 Eh change -0.2140483E-04 Eh gradient norm : 0.0006894 Eh/α predicted -0.8914044E-05 ( -58.35%) displ. norm : 0.1791349 α lambda -0.4607039E-04 maximum displ.: 0.0727960 α in ANC's #9, #3, #2, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -144.5286963 -0.144529E+03 0.259E-02 2.11 0.0 T 2 -144.5286530 0.433081E-04 0.107E-01 2.11 1.0 T 3 -144.5286983 -0.453196E-04 0.140E-02 2.11 1.0 T 4 -144.5286970 0.137805E-05 0.158E-02 2.11 1.0 T 5 -144.5286979 -0.915379E-06 0.131E-02 2.11 1.0 T 6 -144.5286988 -0.922433E-06 0.564E-03 2.11 1.7 T 7 -144.5286990 -0.177734E-06 0.108E-03 2.11 8.7 T 8 -144.5286990 -0.151367E-07 0.860E-04 2.11 10.9 T 9 -144.5286990 -0.113860E-07 0.798E-04 2.11 11.7 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.043 sec * total energy : -142.8218454 Eh change -0.4024291E-04 Eh gradient norm : 0.0023650 Eh/α predicted -0.2337098E-04 ( -41.93%) displ. norm : 0.1130737 α lambda -0.3156266E-04 maximum displ.: 0.0472511 α in ANC's #9, #3, #2, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -144.5282563 -0.144528E+03 0.146E-02 2.11 0.0 T 2 -144.5282493 0.703227E-05 0.362E-02 2.10 1.0 T 3 -144.5282561 -0.683627E-05 0.154E-02 2.11 1.0 T 4 -144.5282564 -0.297782E-06 0.133E-02 2.11 1.0 T 5 -144.5282556 0.887818E-06 0.201E-02 2.11 1.0 T 6 -144.5282571 -0.152859E-05 0.200E-03 2.11 4.7 T 7 -144.5282572 -0.701056E-07 0.570E-04 2.11 16.4 T 8 -144.5282572 -0.150359E-08 0.638E-04 2.11 14.7 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.043 sec * total energy : -142.8218678 Eh change -0.2246519E-04 Eh gradient norm : 0.0022538 Eh/α predicted -0.1598571E-04 ( -28.84%) displ. norm : 0.1846796 α lambda -0.3957726E-04 maximum displ.: 0.0784040 α in ANC's #3, #8, #2, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -144.5278682 -0.144528E+03 0.176E-02 2.10 0.0 T 2 -144.5278614 0.678788E-05 0.452E-02 2.10 1.0 T 3 -144.5278682 -0.672134E-05 0.160E-02 2.11 1.0 T 4 -144.5278679 0.267180E-06 0.136E-02 2.11 1.0 T 5 -144.5278683 -0.367224E-06 0.102E-02 2.10 1.0 T 6 -144.5278689 -0.649122E-06 0.266E-03 2.10 3.5 T 7 -144.5278690 -0.592739E-07 0.439E-04 2.10 21.3 T 8 -144.5278690 -0.687777E-09 0.436E-04 2.11 21.5 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.043 sec * total energy : -142.8218985 Eh change -0.3066004E-04 Eh gradient norm : 0.0019448 Eh/α predicted -0.2046392E-04 ( -33.26%) displ. norm : 0.4203825 α lambda -0.5682890E-04 maximum displ.: 0.1812757 α in ANC's #3, #8, #2, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -144.5270750 -0.144527E+03 0.382E-02 2.10 0.0 T 2 -144.5270493 0.256973E-04 0.824E-02 2.10 1.0 T 3 -144.5270730 -0.236898E-04 0.376E-02 2.10 1.0 T 4 -144.5270627 0.103515E-04 0.503E-02 2.10 1.0 T 5 -144.5270733 -0.105788E-04 0.292E-02 2.10 1.0 T 6 -144.5270773 -0.405442E-05 0.413E-03 2.10 2.3 T 7 -144.5270775 -0.192501E-06 0.109E-03 2.10 8.6 T 8 -144.5270775 -0.680791E-08 0.116E-03 2.10 8.0 T 9 -144.5270775 -0.875525E-08 0.519E-04 2.10 18.1 T 10 -144.5270775 -0.478425E-08 0.317E-04 2.10 29.5 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.043 sec * total energy : -142.8219522 Eh change -0.5370413E-04 Eh gradient norm : 0.0016705 Eh/α predicted -0.3064784E-04 ( -42.93%) displ. norm : 0.2150789 α lambda -0.3534707E-04 maximum displ.: 0.0994491 α in ANC's #8, #2, #3, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -144.5275180 -0.144528E+03 0.240E-02 2.10 0.0 T 2 -144.5275041 0.139160E-04 0.609E-02 2.11 1.0 T 3 -144.5275172 -0.131296E-04 0.267E-02 2.10 1.0 T 4 -144.5275178 -0.639420E-06 0.197E-02 2.10 1.0 T 5 -144.5275142 0.368027E-05 0.322E-02 2.11 1.0 T 6 -144.5275195 -0.536402E-05 0.277E-03 2.10 3.4 T 7 -144.5275197 -0.160633E-06 0.822E-04 2.11 11.4 T 8 -144.5275197 -0.813117E-08 0.784E-04 2.11 11.9 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.043 sec * total energy : -142.8219916 Eh change -0.3939272E-04 Eh gradient norm : 0.0018515 Eh/α predicted -0.1803727E-04 ( -54.21%) displ. norm : 0.2983857 α lambda -0.4931245E-04 maximum displ.: 0.1366972 α in ANC's #2, #8, #3, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -144.5279444 -0.144528E+03 0.537E-02 2.10 0.0 T 2 -144.5276695 0.274857E-03 0.265E-01 2.11 1.0 T 3 -144.5279523 -0.282725E-03 0.286E-02 2.10 1.0 T 4 -144.5279476 0.464386E-05 0.390E-02 2.10 1.0 T 5 -144.5279498 -0.218807E-05 0.355E-02 2.11 1.0 T 6 -144.5279554 -0.559409E-05 0.430E-03 2.10 2.2 T 7 -144.5279557 -0.323306E-06 0.237E-03 2.10 3.9 T 8 -144.5279558 -0.354912E-07 0.112E-03 2.10 8.3 T 9 -144.5279558 -0.139026E-07 0.634E-04 2.10 14.8 T 10 -144.5279558 -0.985378E-08 0.546E-04 2.10 17.2 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.043 sec * total energy : -142.8220404 Eh change -0.4886771E-04 Eh gradient norm : 0.0022507 Eh/α predicted -0.2563390E-04 ( -47.54%) displ. norm : 0.2041177 α lambda -0.4393860E-04 maximum displ.: 0.0981735 α in ANC's #2, #3, #8, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -144.5278018 -0.144528E+03 0.246E-02 2.11 0.0 T 2 -144.5277710 0.308408E-04 0.897E-02 2.11 1.0 T 3 -144.5278019 -0.309109E-04 0.199E-02 2.11 1.0 T 4 -144.5278012 0.681199E-06 0.235E-02 2.11 1.0 T 5 -144.5278002 0.101265E-05 0.237E-02 2.11 1.0 T 6 -144.5278033 -0.313337E-05 0.213E-03 2.11 4.4 T 7 -144.5278034 -0.757101E-07 0.107E-03 2.11 8.7 T 8 -144.5278034 -0.116526E-07 0.531E-04 2.11 17.6 T 9 -144.5278034 -0.182786E-08 0.260E-04 2.11 36.0 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.042 sec * total energy : -142.8220762 Eh change -0.3571419E-04 Eh gradient norm : 0.0019587 Eh/α predicted -0.2288476E-04 ( -35.92%) displ. norm : 0.4388305 α lambda -0.6125245E-04 maximum displ.: 0.2140994 α in ANC's #2, #3, #8, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -144.5275499 -0.144528E+03 0.427E-02 2.11 0.0 T 2 -144.5275173 0.325960E-04 0.101E-01 2.11 1.0 T 3 -144.5275462 -0.288214E-04 0.479E-02 2.10 1.0 T 4 -144.5275468 -0.688208E-06 0.397E-02 2.11 1.0 T 5 -144.5275400 0.688985E-05 0.514E-02 2.11 1.0 T 6 -144.5275541 -0.141174E-04 0.656E-03 2.11 1.4 T 7 -144.5275545 -0.452133E-06 0.289E-03 2.11 3.2 T 8 -144.5275546 -0.491158E-07 0.938E-04 2.11 10.0 T 9 -144.5275546 -0.860865E-08 0.680E-04 2.11 13.8 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.043 sec * total energy : -142.8221362 Eh change -0.6008736E-04 Eh gradient norm : 0.0017932 Eh/α predicted -0.3324987E-04 ( -44.66%) displ. norm : 0.3089949 α lambda -0.3560495E-04 maximum displ.: 0.1563597 α in ANC's #2, #3, #8, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -144.5276592 -0.144528E+03 0.317E-02 2.10 0.0 T 2 -144.5276051 0.541230E-04 0.103E-01 2.10 1.0 T 3 -144.5276603 -0.552168E-04 0.208E-02 2.10 1.0 T 4 -144.5276510 0.930575E-05 0.473E-02 2.11 1.0 T 5 -144.5276599 -0.884160E-05 0.226E-02 2.10 1.0 T 6 -144.5276618 -0.193334E-05 0.136E-03 2.10 6.9 T 7 -144.5276618 -0.541661E-08 0.169E-03 2.10 5.6 T 8 -144.5276618 -0.188600E-07 0.753E-04 2.10 12.4 T 9 -144.5276618 -0.131915E-07 0.528E-04 2.10 17.7 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.043 sec * total energy : -142.8221765 Eh change -0.4028141E-04 Eh gradient norm : 0.0015419 Eh/α predicted -0.1855827E-04 ( -53.93%) displ. norm : 0.3717681 α lambda -0.4055046E-04 maximum displ.: 0.1894127 α in ANC's #2, #3, #8, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -144.5277396 -0.144528E+03 0.355E-02 2.10 0.0 T 2 -144.5276750 0.645937E-04 0.127E-01 2.10 1.0 T 3 -144.5277415 -0.664956E-04 0.223E-02 2.10 1.0 T 4 -144.5277377 0.380586E-05 0.287E-02 2.10 1.0 T 5 -144.5277404 -0.268919E-05 0.195E-02 2.10 1.0 T 6 -144.5277424 -0.199958E-05 0.523E-03 2.10 1.8 T 7 -144.5277426 -0.217922E-06 0.171E-03 2.10 5.5 T 8 -144.5277426 -0.172106E-07 0.125E-03 2.10 7.5 T 9 -144.5277426 -0.118812E-07 0.834E-04 2.10 11.2 T 10 -144.5277426 -0.167827E-07 0.483E-04 2.10 19.4 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.043 sec * total energy : -142.8222187 Eh change -0.4218140E-04 Eh gradient norm : 0.0015210 Eh/α predicted -0.2152129E-04 ( -48.98%) displ. norm : 0.3379318 α lambda -0.2924975E-04 maximum displ.: 0.1748550 α in ANC's #2, #3, #8, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -144.5279150 -0.144528E+03 0.434E-02 2.10 0.0 T 2 -144.5277546 0.160358E-03 0.194E-01 2.09 1.0 T 3 -144.5279203 -0.165703E-03 0.188E-02 2.10 1.0 T 4 -144.5278979 0.224064E-04 0.673E-02 2.10 1.0 T 5 -144.5279202 -0.222922E-04 0.139E-02 2.10 1.0 T 6 -144.5279211 -0.853112E-06 0.266E-03 2.10 3.5 T 7 -144.5279211 -0.441937E-07 0.108E-03 2.10 8.7 T 8 -144.5279211 -0.136433E-07 0.737E-04 2.10 12.7 T 9 -144.5279211 -0.532347E-08 0.470E-04 2.10 19.9 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.043 sec * total energy : -142.8222513 Eh change -0.3257760E-04 Eh gradient norm : 0.0012707 Eh/α predicted -0.1536944E-04 ( -52.82%) displ. norm : 0.3105553 α lambda -0.2498058E-04 maximum displ.: 0.1626361 α in ANC's #2, #3, #8, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -144.5282290 -0.144528E+03 0.326E-02 2.10 0.0 T 2 -144.5281663 0.626962E-04 0.132E-01 2.10 1.0 T 3 -144.5282306 -0.642927E-04 0.175E-02 2.10 1.0 T 4 -144.5282206 0.997489E-05 0.414E-02 2.10 1.0 T 5 -144.5282292 -0.856063E-05 0.225E-02 2.10 1.0 T 6 -144.5282313 -0.212642E-05 0.226E-03 2.10 4.1 T 7 -144.5282314 -0.416171E-07 0.116E-03 2.10 8.1 T 8 -144.5282314 -0.692603E-08 0.609E-04 2.10 15.4 T 9 -144.5282314 -0.374891E-08 0.336E-04 2.10 27.9 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.043 sec * total energy : -142.8222791 Eh change -0.2776663E-04 Eh gradient norm : 0.0010161 Eh/α predicted -0.1302624E-04 ( -53.09%) displ. norm : 0.2498486 α lambda -0.2137055E-04 maximum displ.: 0.1312155 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -144.5288923 -0.144529E+03 0.324E-02 2.10 0.0 T 2 -144.5288056 0.867371E-04 0.156E-01 2.10 1.0 T 3 -144.5288948 -0.892335E-04 0.143E-02 2.10 1.0 T 4 -144.5288904 0.434891E-05 0.287E-02 2.10 1.0 T 5 -144.5288929 -0.246144E-05 0.229E-02 2.10 1.0 T 6 -144.5288953 -0.244545E-05 0.370E-03 2.10 2.5 T 7 -144.5288954 -0.106336E-06 0.155E-03 2.10 6.0 T 8 -144.5288955 -0.120068E-07 0.658E-04 2.10 14.2 T 9 -144.5288955 -0.495535E-08 0.378E-04 2.10 24.8 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.042 sec * total energy : -142.8223021 Eh change -0.2307595E-04 Eh gradient norm : 0.0010421 Eh/α predicted -0.1098229E-04 ( -52.41%) displ. norm : 0.2809192 α lambda -0.2097201E-04 maximum displ.: 0.1473305 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -144.5283696 -0.144528E+03 0.255E-02 2.10 0.0 T 2 -144.5283513 0.183018E-04 0.729E-02 2.10 1.0 T 3 -144.5283696 -0.182236E-04 0.228E-02 2.10 1.0 T 4 -144.5283679 0.164269E-05 0.273E-02 2.10 1.0 T 5 -144.5283684 -0.466925E-06 0.234E-02 2.10 1.0 T 6 -144.5283713 -0.290224E-05 0.351E-03 2.10 2.7 T 7 -144.5283715 -0.182914E-06 0.146E-03 2.10 6.4 T 8 -144.5283715 -0.118790E-07 0.538E-04 2.10 17.4 T 9 -144.5283715 -0.205296E-08 0.428E-04 2.10 21.9 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.043 sec * total energy : -142.8223252 Eh change -0.2310626E-04 Eh gradient norm : 0.0011559 Eh/α predicted -0.1085736E-04 ( -53.01%) displ. norm : 0.2469114 α lambda -0.2139007E-04 maximum displ.: 0.1217464 α in ANC's #2, #6, #3, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -144.5288948 -0.144529E+03 0.236E-02 2.10 0.0 T 2 -144.5288675 0.273042E-04 0.860E-02 2.10 1.0 T 3 -144.5288960 -0.284796E-04 0.156E-02 2.10 1.0 T 4 -144.5288940 0.201477E-05 0.237E-02 2.10 1.0 T 5 -144.5288946 -0.648675E-06 0.192E-02 2.10 1.0 T 6 -144.5288966 -0.200226E-05 0.405E-03 2.10 2.3 T 7 -144.5288968 -0.190705E-06 0.989E-04 2.10 9.5 T 8 -144.5288968 -0.625576E-08 0.777E-04 2.10 12.1 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.043 sec * total energy : -142.8223489 Eh change -0.2361956E-04 Eh gradient norm : 0.0011761 Eh/α predicted -0.1098977E-04 ( -53.47%) displ. norm : 0.2255886 α lambda -0.2015982E-04 maximum displ.: 0.1090592 α in ANC's #2, #6, #3, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -144.5279669 -0.144528E+03 0.220E-02 2.09 0.0 T 2 -144.5279490 0.178637E-04 0.603E-02 2.09 1.0 T 3 -144.5279671 -0.180868E-04 0.185E-02 2.09 1.0 T 4 -144.5279640 0.306788E-05 0.316E-02 2.09 1.0 T 5 -144.5279663 -0.231960E-05 0.190E-02 2.09 1.0 T 6 -144.5279680 -0.170563E-05 0.298E-03 2.09 3.1 T 7 -144.5279681 -0.116045E-06 0.716E-04 2.09 13.1 T 8 -144.5279682 -0.193930E-08 0.509E-04 2.09 18.4 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.044 sec * total energy : -142.8223700 Eh change -0.2113296E-04 Eh gradient norm : 0.0009919 Eh/α predicted -0.1031080E-04 ( -51.21%) displ. norm : 0.1834588 α lambda -0.2004862E-04 maximum displ.: 0.0827664 α in ANC's #9, #6, #2, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -144.5286128 -0.144529E+03 0.236E-02 2.08 0.0 T 2 -144.5285855 0.272800E-04 0.736E-02 2.09 1.0 T 3 -144.5286135 -0.280555E-04 0.163E-02 2.08 1.0 T 4 -144.5286130 0.547359E-06 0.179E-02 2.09 1.0 T 5 -144.5286143 -0.134239E-05 0.511E-03 2.09 1.8 T 6 -144.5286144 -0.702601E-07 0.638E-03 2.08 1.5 T 7 -144.5286146 -0.184108E-06 0.145E-03 2.08 6.5 T 8 -144.5286146 -0.133890E-07 0.103E-03 2.08 9.1 T 9 -144.5286146 -0.169578E-07 0.768E-04 2.08 12.2 T 10 -144.5286146 -0.194522E-07 0.569E-04 2.08 16.5 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.043 sec * total energy : -142.8223868 Eh change -0.1683340E-04 Eh gradient norm : 0.0009955 Eh/α predicted -0.1017490E-04 ( -39.56%) displ. norm : 0.0781786 α lambda -0.8414570E-05 maximum displ.: 0.0322173 α in ANC's #6, #9, #2, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -144.5281377 -0.144528E+03 0.128E-02 2.08 0.0 T 2 -144.5281285 0.914645E-05 0.459E-02 2.08 1.0 T 3 -144.5281379 -0.938550E-05 0.997E-03 2.08 1.0 T 4 -144.5281377 0.256088E-06 0.100E-02 2.08 1.0 T 5 -144.5281371 0.578650E-06 0.144E-02 2.08 1.0 T 6 -144.5281382 -0.107752E-05 0.126E-03 2.08 7.5 T 7 -144.5281382 -0.110043E-07 0.841E-04 2.08 11.1 T 8 -144.5281382 -0.324792E-08 0.292E-04 2.08 32.1 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.043 sec * total energy : -142.8223953 Eh change -0.8441558E-05 Eh gradient norm : 0.0006710 Eh/α predicted -0.4219830E-05 ( -50.01%) displ. norm : 0.0614865 α lambda -0.6449505E-05 maximum displ.: 0.0211116 α in ANC's #9, #22, #11, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -144.5280618 -0.144528E+03 0.131E-02 2.08 0.0 T 2 -144.5280507 0.110529E-04 0.504E-02 2.08 1.0 T 3 -144.5280621 -0.113856E-04 0.931E-03 2.08 1.0 T 4 -144.5280616 0.483032E-06 0.128E-02 2.08 1.0 T 5 -144.5280614 0.218686E-06 0.132E-02 2.08 1.0 T 6 -144.5280623 -0.915562E-06 0.133E-03 2.08 7.1 T 7 -144.5280624 -0.173625E-07 0.809E-04 2.08 11.6 T 8 -144.5280624 -0.332255E-08 0.317E-04 2.08 29.6 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.043 sec * total energy : -142.8224017 Eh change -0.6438988E-05 Eh gradient norm : 0.0005423 Eh/α predicted -0.3233230E-05 ( -49.79%) displ. norm : 0.0501771 α lambda -0.4099998E-05 maximum displ.: 0.0174837 α in ANC's #13, #22, #11, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -144.5281995 -0.144528E+03 0.118E-02 2.08 0.0 T 2 -144.5281908 0.879008E-05 0.487E-02 2.08 1.0 T 3 -144.5281998 -0.902416E-05 0.668E-03 2.08 1.4 T 4 -144.5281995 0.263822E-06 0.972E-03 2.08 1.0 T 5 -144.5281996 -0.127783E-06 0.642E-03 2.08 1.5 T 6 -144.5281999 -0.222122E-06 0.146E-03 2.08 6.4 T 7 -144.5281999 -0.200930E-07 0.338E-04 2.08 27.7 T 8 -144.5281999 -0.647987E-09 0.259E-04 2.08 36.2 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.043 sec * total energy : -142.8224056 Eh change -0.3902691E-05 Eh gradient norm : 0.0004597 Eh/α predicted -0.2055614E-05 ( -47.33%) displ. norm : 0.0493519 α lambda 0.8474548E-06 maximum displ.: 0.0171599 α in ANC's #13, #22, #11, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 42 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0162606 Eh -10.2037 kcal/mol total RMSD : 0.6874503 a0 0.3638 Å total power (kW/mol): -1.0164788 (step) -5.6766 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 7.521 sec optimizer setup ... 0 min, 0.001 sec ( 0.011%) model hessian ... 0 min, 0.460 sec ( 6.111%) ANC generation ... 0 min, 0.025 sec ( 0.337%) coordinate transformation ... 0 min, 0.004 sec ( 0.058%) single point calculation ... 0 min, 6.991 sec ( 92.954%) optimization log ... 0 min, 0.019 sec ( 0.252%) hessian update ... 0 min, 0.005 sec ( 0.063%) rational function ... 0 min, 0.010 sec ( 0.139%) ================ final structure: ================ 114 xtb: 6.5.1 (b24c23e) N -2.62842079496083 -3.62856351875836 2.66453949501731 C -1.97321043018534 -4.62737507441418 1.84366566401428 C -2.34097513270544 -6.03586539138364 2.29178503458483 N -3.74376509899316 -6.08056346751791 2.65489322692169 C -4.60077860645088 -5.97954228777754 1.49219379295352 C -5.99945130022228 -5.54454325407690 1.91020590128484 N -5.95847506692209 -4.52279780463833 2.93906987231476 Mo -4.11434196731036 -4.40681399609419 3.85811933480752 N -3.24921962205457 -5.67037114001986 5.21481109921007 C -3.36680860029969 -7.06364680788011 4.84760014424692 C -4.05093832773688 -7.22761655079510 3.48602582060019 H -3.94859338400565 -7.63942320283755 5.59303230108475 H -2.38166665608899 -7.55752741264380 4.78457600987705 H -5.13303077137459 -7.25278245398089 3.62223743723844 H -3.73555436459773 -8.17206033922721 3.01125264000746 H -6.49856290592375 -5.18684380239625 0.99424462348313 H -6.56952099801985 -6.43539705994213 2.23933640596023 H -4.18417438421207 -5.20325712515837 0.84842722147933 H -4.64128794339599 -6.92689129838815 0.92822832527919 H -0.87489770635887 -4.55459638585241 1.91193948126461 H -2.21782740959951 -4.51080418636544 0.77136904327489 H -1.76675653271237 -6.26508282579170 3.18790429779334 H -2.09723563255808 -6.77460035784287 1.51043326394652 C -2.44612333603201 -2.28704580508788 2.11907968491501 C -0.98657268031891 -1.98064388081990 1.69521643316198 C 0.06178866851098 -2.11816967818057 2.79850716479318 C 1.46031486999020 -1.84229039159666 2.24441770295593 C 2.56552470093888 -2.10315737162833 3.25333653729829 Cl 2.77654775195767 -3.86353379931503 3.53918201504282 C -2.91557156880949 -1.26378798563808 3.16109116190307 C -2.99465367917973 0.17511650905238 2.65944550227481 C -3.94541605585971 0.27027797600593 1.47228753124512 C -3.50404942934375 -0.68327924698324 0.36883745563163 C -3.37439890145161 -2.11516017958006 0.88149590911735 C -7.29926608963870 -4.22579961208517 3.42059250099088 C -7.79983423363685 -5.35241169460633 4.38143788589339 C -6.83609017969593 -5.59453389942652 5.53759926908503 C -6.94131916321501 -6.99938325339457 6.13135350572414 C -8.28264025587948 -7.21675511377014 6.81234342691314 Cl -8.34498700990020 -8.83493385919841 7.58866976559956 C -7.34780042305713 -2.90037603393280 4.19900952985206 C -6.99290706717724 -1.71912979771284 3.30372812511707 C -8.00664069940736 -1.58932380267001 2.17290898495094 C -8.04995246383935 -2.89045171308286 1.38023026862650 C -8.36506496352027 -4.06480679485626 2.30338960894189 C -2.60042656500609 -5.43422685722710 6.50454257657232 C -3.69711310725205 -5.50000322104628 7.60801534417276 C -3.32075092375322 -5.04212414311788 9.01539355460630 C -4.51932030505129 -5.13818375774180 9.96063526133403 C -4.19319676990279 -4.66768283227030 11.36783395314491 Cl -2.99876324988359 -5.75127982742743 12.16118512419385 C -1.48839504255376 -6.45176126381314 6.85836251925409 C -0.25136896291241 -6.22003918807515 5.99653732861801 C 0.44333405655607 -4.91453480920936 6.39910886027797 C -0.54332149999719 -3.95841903501678 7.07038563983513 C -1.93374757032436 -4.03628324931800 6.44336432612972 H -0.71173034335522 -2.62966220136797 0.86113362595307 H -0.94836553403752 -0.95915762373569 1.31755369267580 H 0.02494919760719 -3.11980586169907 3.22787684884099 H -0.14315854287022 -1.40699236332111 3.59932486526793 H 1.63549981839113 -2.45502623934371 1.35694594156561 H 1.52862059104378 -0.79386935711936 1.94214669436316 H 2.34051595240952 -1.65872017433505 4.22222434421120 H 3.52870702448604 -1.74367929773275 2.89217788823757 H -3.91664508580092 -1.58763103564949 3.43907546426847 H -2.26463472289521 -1.32124251290148 4.03423899888947 H -2.00815344996621 0.54247926320581 2.37152631605924 H -3.35454418357108 0.81455715030663 3.46966139503695 H -3.97401942914453 1.29389661839902 1.09018172806631 H -4.95344478557548 0.00394166497124 1.79531224149007 H -2.54955720168750 -0.34855907498330 -0.04395620762131 H -4.23198362719503 -0.66466386814367 -0.44763068553620 H -3.01678295843576 -2.73974743522755 0.05900946225588 H -4.35834790079376 -2.49045719312797 1.18313931529132 H -8.78757006151150 -5.07648780818818 4.75461322103392 H -7.91784635010630 -6.27404467602547 3.80664690765975 H -7.02412549456036 -4.86951282618459 6.33199150664201 H -5.80759441513705 -5.43010348584207 5.15515965916081 H -6.14746249759257 -7.14058698374735 6.86637764495482 H -6.81030550600278 -7.75081480814025 5.34940068911039 H -9.10726465636233 -7.18780332813177 6.10230646421163 H -8.44795648912099 -6.48933649111588 7.60633289723445 H -6.67171168792734 -2.96963679405086 5.04434756748025 H -8.36138253768758 -2.76696760442755 4.58634815714434 H -6.96522842319965 -0.79308494837856 3.88464132037603 H -6.00484689431714 -1.90765354074004 2.87656853298563 H -7.73804286489822 -0.75991428980862 1.51428077441961 H -8.99695118737296 -1.38039930009061 2.58738253814895 H -7.07911004302723 -3.04609919586231 0.90595835151913 H -8.80599036505306 -2.82941900218478 0.59230150515876 H -8.47778671084926 -4.98376806681975 1.72618917577890 H -9.32777999328396 -3.87923787687198 2.78780580901594 H -4.54332684006851 -4.90363038562420 7.25460458028426 H -4.03324277619807 -6.53868004492896 7.66567932075519 H -2.51930066363946 -5.66490557455388 9.41371471195363 H -2.96726805742054 -4.01035714474657 8.99934655706620 H -4.87779037529255 -6.16890542510032 9.99721497639270 H -5.33405760621549 -4.51219844353852 9.58826598931168 H -3.74496948661979 -3.67469810246633 11.36304619578452 H -5.07585862988988 -4.67626568745151 12.00636196993666 H -1.84864418698981 -7.47590440278222 6.76146269505634 H -1.20981401937676 -6.32345274446959 7.90406532980934 H -0.55457814570471 -6.15704858899477 4.95011533575049 H 0.44054590062822 -7.06131085102561 6.08888876159059 H 1.26779217670135 -5.12206645416612 7.08582351049106 H 0.87087106623499 -4.44604729305465 5.51236493627691 H -0.17145971425700 -2.93440129172031 6.98529695214719 H -0.60908497134002 -4.18653790442432 8.13591547671507 H -2.56243191150110 -3.31135218488042 6.95799825228167 H -1.87281967449503 -3.76992606879328 5.38100707897829 N -4.45247287035853 -2.56064741238654 5.45704111519401 H -5.06775810163468 -1.79458331599208 5.20040625776377 H -3.52772515862421 -2.16636445252544 5.58907633223098 H -4.76258380921914 -2.92013130138732 6.35618011803704 Bond Distances (Angstroems) --------------------------- N1-C2=1.4494 N1-Mo8=2.0587 N1-C24=1.4596 C2-N1=1.4494 C2-C3=1.5231 C2-H20=1.1028 C2-H21=1.1060 C3-C2=1.5231 C3-N4=1.4497 C3-Mo8=2.8726 C3-H22=1.0887 C3-H23=1.1026 N4-C3=1.4497 N4-C5=1.4479 N4-Mo8=2.0944 N4-C11=1.4494 C5-N4=1.4479 C5-C6=1.5232 C5-H18=1.0912 C5-H19=1.1033 C6-C5=1.5232 C6-N7=1.4506 C6-H16=1.1027 C6-H17=1.1077 N7-C6=1.4506 N7-Mo8=2.0637 N7-C35=1.4553 Mo8-N1=2.0587 Mo8-C3=2.8726 Mo8-N4=2.0944 Mo8-N7=2.0637 Mo8-N9=2.0459 Mo8-C11=2.8459 Mo8-N111=2.4656 N9-Mo8=2.0459 N9-C10=1.4456 N9-C46=1.4629 C10-N9=1.4456 C10-C11=1.5326 C10-H12=1.1071 C10-H13=1.1038 C11-N4=1.4494 C11-Mo8=2.8459 C11-C10=1.5326 C11-H14=1.0909 C11-H15=1.1031 H12-C10=1.1071 H13-C10=1.1038 H14-C11=1.0909 H15-C11=1.1031 H16-C6=1.1027 H17-C6=1.1077 H18-C5=1.0912 H19-C5=1.1033 H20-C2=1.1028 H21-C2=1.1060 H22-C3=1.0887 H23-C3=1.1026 C24-N1=1.4596 C24-C25=1.5504 C24-C30=1.5340 C24-C34=1.5566 C25-C24=1.5504 C25-C26=1.5281 C25-H57=1.0920 C25-H58=1.0897 C26-C25=1.5281 C26-C27=1.5294 C26-H59=1.0904 C26-H60=1.0905 C27-C26=1.5294 C27-C28=1.5190 C27-H61=1.0926 C27-H62=1.0933 C28-C27=1.5190 C28-Cl29=1.7959 C28-H63=1.0894 C28-H64=1.0897 Cl29-C28=1.7959 C30-C24=1.5340 C30-C31=1.5259 C30-H65=1.0883 C30-H66=1.0906 C31-C30=1.5259 C31-C32=1.5239 C31-H67=1.0913 C31-H68=1.0931 C32-C31=1.5239 C32-C33=1.5237 C32-H69=1.0930 C32-H70=1.0915 C33-C32=1.5237 C33-C34=1.5264 C33-H71=1.0925 C33-H72=1.0940 C34-C24=1.5566 C34-C33=1.5264 C34-H73=1.0929 C34-H74=1.0954 C35-N7=1.4553 C35-C36=1.5630 C35-C41=1.5379 C35-C45=1.5524 C36-C35=1.5630 C36-C37=1.5245 C36-H75=1.0913 C36-H76=1.0926 C37-C36=1.5245 C37-C38=1.5288 C37-H77=1.0918 C37-H78=1.1095 C38-C37=1.5288 C38-C39=1.5199 C38-H79=1.0911 C38-H80=1.0924 C39-C38=1.5199 C39-Cl40=1.7958 C39-H81=1.0886 C39-H82=1.0894 Cl40-C39=1.7958 C41-C35=1.5379 C41-C42=1.5241 C41-H83=1.0847 C41-H84=1.0932 C42-C41=1.5241 C42-C43=1.5242 C42-H85=1.0935 C42-H86=1.0928 C43-C42=1.5242 C43-C44=1.5242 C43-H87=1.0926 C43-H88=1.0937 C44-C43=1.5242 C44-C45=1.5266 C44-H89=1.0916 C44-H90=1.0937 C45-C35=1.5524 C45-C44=1.5266 C45-H91=1.0910 C45-H92=1.0936 C46-N9=1.4629 C46-C47=1.5571 C46-C52=1.5483 C46-C56=1.5500 C47-C46=1.5571 C47-C48=1.5271 C47-H93=1.0939 C47-H94=1.0932 C48-C47=1.5271 C48-C49=1.5295 C48-H95=1.0903 C48-H96=1.0908 C49-C48=1.5295 C49-C50=1.5192 C49-H97=1.0919 C49-H98=1.0928 C50-C49=1.5192 C50-Cl51=1.7973 C50-H99=1.0895 C50-H100=1.0894 Cl51-C50=1.7973 C52-C46=1.5483 C52-C53=1.5253 C52-H101=1.0900 C52-H102=1.0898 C53-C52=1.5253 C53-C54=1.5327 C53-H103=1.0913 C53-H104=1.0932 C54-C53=1.5327 C54-C55=1.5291 C54-H105=1.0929 C54-H106=1.0902 C55-C54=1.5291 C55-C56=1.5273 C55-H107=1.0928 C55-H108=1.0917 C56-C46=1.5500 C56-C55=1.5273 C56-H109=1.0889 C56-H110=1.0969 H57-C25=1.0920 H58-C25=1.0897 H59-C26=1.0904 H60-C26=1.0905 H61-C27=1.0926 H62-C27=1.0933 H63-C28=1.0894 H64-C28=1.0897 H65-C30=1.0883 H66-C30=1.0906 H67-C31=1.0913 H68-C31=1.0931 H69-C32=1.0930 H70-C32=1.0915 H71-C33=1.0925 H72-C33=1.0940 H73-C34=1.0929 H74-C34=1.0954 H75-C36=1.0913 H76-C36=1.0926 H77-C37=1.0918 H78-C37=1.1095 H79-C38=1.0911 H80-C38=1.0924 H81-C39=1.0886 H82-C39=1.0894 H83-C41=1.0847 H84-C41=1.0932 H85-C42=1.0935 H86-C42=1.0928 H87-C43=1.0926 H88-C43=1.0937 H89-C44=1.0916 H90-C44=1.0937 H91-C45=1.0910 H92-C45=1.0936 H93-C47=1.0939 H94-C47=1.0932 H95-C48=1.0903 H96-C48=1.0908 H97-C49=1.0919 H98-C49=1.0928 H99-C50=1.0895 H100-C50=1.0894 H101-C52=1.0900 H102-C52=1.0898 H103-C53=1.0913 H104-C53=1.0932 H105-C54=1.0929 H106-C54=1.0902 H107-C55=1.0928 H108-C55=1.0917 H109-C56=1.0889 H110-C56=1.0969 N111-Mo8=2.4656 N111-H112=1.0155 N111-H113=1.0139 N111-H114=1.0168 H112-N111=1.0155 H113-N111=1.0139 H114-N111=1.0168 C H Rav=1.0936 sigma=0.0052 Rmin=1.0847 Rmax=1.1095 66 C C Rav=1.5324 sigma=0.0121 Rmin=1.5190 Rmax=1.5630 33 N H Rav=1.0154 sigma=0.0012 Rmin=1.0139 Rmax=1.0168 3 N C Rav=1.4523 sigma=0.0054 Rmin=1.4456 Rmax=1.4629 9 Cl C Rav=1.7963 sigma=0.0007 Rmin=1.7958 Rmax=1.7973 3 Mo C Rav=2.8593 sigma=0.0133 Rmin=2.8459 Rmax=2.8726 2 Mo N Rav=2.1457 sigma=0.1608 Rmin=2.0459 Rmax=2.4656 5 selected bond angles (degree) -------------------- Mo8-N1-C2=113.21 C24-N1-C2=111.42 C24-N1-Mo8=130.86 C3-C2-N1=111.19 H20-C2-N1=111.69 H20-C2-C3=106.46 H21-C2-N1=112.12 H21-C2-C3=109.23 H21-C2-H20=105.86 N4-C3-C2=109.62 Mo8-C3-C2= 77.59 Mo8-C3-N4= 44.24 H22-C3-C2=108.03 H22-C3-N4=107.32 H22-C3-Mo8= 89.78 H23-C3-C2=110.96 H23-C3-N4=111.76 H23-C3-Mo8=154.53 H23-C3-H22=109.00 C5-N4-C3=111.68 Mo8-N4-C3=106.89 Mo8-N4-C5=107.51 C11-N4-C3=111.91 C11-N4-C5=112.97 C11-N4-Mo8=105.40 C6-C5-N4=110.06 H18-C5-N4=107.30 H18-C5-C6=108.02 H19-C5-N4=111.86 H19-C5-C6=110.60 H19-C5-H18=108.86 N7-C6-C5=111.71 H16-C6-C5=106.28 H16-C6-N7=111.93 H17-C6-C5=108.93 H17-C6-N7=111.73 H17-C6-H16=105.95 Mo8-N7-C6=112.38 C35-N7-C6=110.63 C35-N7-Mo8=131.64 C3-Mo8-N1= 56.82 N4-Mo8-N1= 80.87 N4-Mo8-C3= 28.88 N7-Mo8-N1=114.08 N7-Mo8-C3=106.08 N7-Mo8-N4= 81.80 N9-Mo8-N1=108.22 N9-Mo8-C3= 75.54 N9-Mo8-N4= 79.20 N9-Mo8-N7=129.68 C11-Mo8-N1=106.43 C11-Mo8-C3= 49.67 C11-Mo8-N4= 29.41 C11-Mo8-N7= 84.60 C11-Mo8-N9= 57.66 N111-Mo8-N1=101.06 N111-Mo8-C3=149.64 N111-Mo8-N4=174.38 N111-Mo8-N7=102.02 N111-Mo8-N9= 95.19 N111-Mo8-C11=146.10 C10-N9-Mo8=113.10 C46-N9-Mo8=132.26 C46-N9-C10=114.56 C11-C10-N9=111.41 H12-C10-N9=111.90 H12-C10-C11=107.94 H13-C10-N9=111.91 H13-C10-C11=107.45 H13-C10-H12=105.95 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=347.59 C3-C2-N1-C24=188.69 H20-C2-N1-Mo8=228.83 H20-C2-N1-C24= 69.92 H21-C2-N1-Mo8=110.19 H21-C2-N1-C24=311.29 N4-C3-C2-N1= 39.32 N4-C3-C2-H20=161.18 N4-C3-C2-H21=275.07 Mo8-C3-C2-N1= 8.33 Mo8-C3-C2-H20=130.20 Mo8-C3-C2-H21=244.08 H22-C3-C2-N1=282.67 H22-C3-C2-H20= 44.54 H22-C3-C2-H21=158.42 H23-C3-C2-N1=163.24 H23-C3-C2-H20=285.11 H23-C3-C2-H21= 38.99 C5-N4-C3-C2= 71.21 C5-N4-C3-Mo8=117.32 C5-N4-C3-H22=188.30 C5-N4-C3-H23=307.76 Mo8-N4-C3-C2=313.89 Mo8-N4-C3-H22= 70.98 Mo8-N4-C3-H23=190.43 C11-N4-C3-C2=198.98 C11-N4-C3-Mo8=245.09 C11-N4-C3-H22=316.07 C11-N4-C3-H23= 75.53 C6-C5-N4-C3=199.71 C6-C5-N4-Mo8=316.66 C6-C5-N4-C11= 72.52 H18-C5-N4-C3=317.02 H18-C5-N4-Mo8= 73.96 H18-C5-N4-C11=189.82 H19-C5-N4-C3= 76.35 H19-C5-N4-Mo8=193.29 H19-C5-N4-C11=309.15 N7-C6-C5-N4= 40.46 N7-C6-C5-H18=283.61 N7-C6-C5-H19=164.56 H16-C6-C5-N4=162.80 H16-C6-C5-H18= 45.95 H16-C6-C5-H19=286.90 H17-C6-C5-N4=276.55 H17-C6-C5-H18=159.70 H17-C6-C5-H19= 40.65 Mo8-N7-C6-C5=343.34 Mo8-N7-C6-H16=224.30 Mo8-N7-C6-H17=105.66 C35-N7-C6-C5=185.99 C35-N7-C6-H16= 66.95 C35-N7-C6-H17=308.30 C3-Mo8-N1-C2= 7.29 C3-Mo8-N1-C24=160.99 N4-Mo8-N1-C2=349.96 N4-Mo8-N1-C24=143.67 N7-Mo8-N1-C2=273.27 N7-Mo8-N1-C24= 66.97 N9-Mo8-N1-C2= 65.32 N9-Mo8-N1-C24=219.03 C11-Mo8-N1-C2= 4.66 C11-Mo8-N1-C24=158.37 N111-Mo8-N1-C2=164.61 N111-Mo8-N1-C24=318.31 N1-Mo8-N4-C3= 31.07 N1-Mo8-N4-C5=271.03 N1-Mo8-N4-C11=150.28 C3-Mo8-N4-C5=239.96 C3-Mo8-N4-C11=119.21 N7-Mo8-N4-C3=147.22 N7-Mo8-N4-C5= 27.18 N7-Mo8-N4-C11=266.43 N9-Mo8-N4-C3=280.40 N9-Mo8-N4-C5=160.36 N9-Mo8-N4-C11= 39.61 C11-Mo8-N4-C3=240.79 C11-Mo8-N4-C5=120.75 N111-Mo8-N4-C3=280.48 N111-Mo8-N4-C5=160.44 N111-Mo8-N4-C11= 39.69 N1-Mo8-N7-C6= 70.64 N1-Mo8-N7-C35=221.81 C3-Mo8-N7-C6= 10.31 C3-Mo8-N7-C35=161.48 N4-Mo8-N7-C6=354.53 N4-Mo8-N7-C35=145.69 N9-Mo8-N7-C6=285.97 N9-Mo8-N7-C35= 77.14 C11-Mo8-N7-C6=325.04 C11-Mo8-N7-C35=116.21 N111-Mo8-N7-C6=178.70 N111-Mo8-N7-C35=329.87 C10-N9-Mo8-N1=259.91 C10-N9-Mo8-C3=307.07 C10-N9-Mo8-N4=336.44 C10-N9-Mo8-N7= 46.14 C10-N9-Mo8-C11=358.19 C10-N9-Mo8-N111=156.45 C46-N9-Mo8-N1= 83.44 C46-N9-Mo8-C3=130.60 C46-N9-Mo8-N4=159.97 C46-N9-Mo8-N7=229.67 C46-N9-Mo8-C11=181.72 C46-N9-Mo8-N111=339.98 C11-C10-N9-Mo8= 3.06 C11-C10-N9-C46=180.18 H12-C10-N9-Mo8=242.12 H12-C10-N9-C46= 59.24 H13-C10-N9-Mo8=123.38 H13-C10-N9-C46=300.50 CMA Distance (Angstroems) --------------------------- R(CMA): 4.1294 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 273 : : # atomic orbitals 269 : : # shells 163 : : # electrons 265 : : 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 -144.5281999 -0.144528E+03 0.142E-04 2.08 0.0 T 2 -144.5281999 0.158425E-08 0.626E-04 2.08 15.0 T 3 -144.5281999 -0.180191E-08 0.113E-04 2.08 82.8 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0537158 -28.6731 ... ... ... ... 127 2.0000 -0.3638810 -9.9017 128 2.0000 -0.3611264 -9.8268 129 2.0000 -0.3168013 -8.6206 130 2.0000 -0.3086551 -8.3989 131 2.0000 -0.2951574 -8.0316 132 1.7700 -0.2551982 -6.9443 133 1.2300 -0.2529019 -6.8818 (HOMO) 134 -0.1764572 -4.8016 (LUMO) 135 -0.1619443 -4.4067 136 -0.1558450 -4.2408 137 -0.1541077 -4.1935 138 -0.1504142 -4.0930 ... ... ... 269 2.3276023 63.3373 ------------------------------------------------------------- HL-Gap 0.0764447 Eh 2.0802 eV Fermi-level -0.2343648 Eh -6.3774 eV SCC (total) 0 d, 0 h, 0 min, 0.094 sec SCC setup ... 0 min, 0.002 sec ( 2.011%) Dispersion ... 0 min, 0.002 sec ( 1.832%) classical contributions ... 0 min, 0.000 sec ( 0.173%) integral evaluation ... 0 min, 0.011 sec ( 11.183%) iterations ... 0 min, 0.036 sec ( 38.178%) molecular gradient ... 0 min, 0.043 sec ( 45.790%) printout ... 0 min, 0.001 sec ( 0.706%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -142.822405607171 Eh :: :: total w/o Gsasa/hb -142.784377744922 Eh :: :: gradient norm 0.000459861209 Eh/a0 :: :: HOMO-LUMO gap 2.080167052076 eV :: ::.................................................:: :: SCC energy -144.528199882022 Eh :: :: -> isotropic ES 0.092551264269 Eh :: :: -> anisotropic ES 0.027273795254 Eh :: :: -> anisotropic XC 0.076941346580 Eh :: :: -> dispersion -0.154274106365 Eh :: :: -> Gsolv -0.046777501123 Eh :: :: -> Gelec -0.008749638874 Eh :: :: -> Gsasa -0.042551742121 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.695398249713 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 : 0.00046 estimated CPU time 67.52 min estimated wall time 5.63 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 15.01 16.53 19.07 22.59 28.94 31.32 eigval : 33.98 35.56 42.55 47.21 53.52 60.72 eigval : 67.23 75.44 78.79 81.90 86.47 92.25 eigval : 95.98 107.53 111.08 114.86 125.84 134.26 eigval : 138.42 142.52 153.20 155.51 164.37 171.07 eigval : 172.78 192.47 197.12 198.42 204.98 208.91 eigval : 220.03 225.78 234.15 242.75 247.26 249.26 eigval : 255.61 262.22 270.16 284.59 286.55 290.92 eigval : 300.43 306.39 311.15 321.23 325.17 332.86 eigval : 337.21 342.91 350.09 362.77 367.64 375.35 eigval : 377.92 382.61 387.90 406.10 411.33 424.28 eigval : 430.14 439.34 443.05 444.98 452.26 461.61 eigval : 471.76 474.79 488.62 500.24 504.38 521.95 eigval : 524.13 534.61 545.76 570.83 585.32 591.70 eigval : 623.60 634.98 648.46 662.31 670.37 733.37 eigval : 763.87 777.61 778.54 783.49 794.63 797.82 eigval : 800.80 808.38 812.55 823.22 828.87 843.25 eigval : 845.52 857.80 866.30 873.51 880.53 884.90 eigval : 888.37 892.43 906.69 909.35 910.57 924.58 eigval : 937.42 941.91 946.48 952.51 957.55 964.14 eigval : 966.77 968.43 973.07 978.01 983.56 985.43 eigval : 986.90 993.99 1000.21 1007.23 1017.70 1018.96 eigval : 1041.04 1047.19 1048.72 1050.33 1052.99 1058.10 eigval : 1058.63 1067.00 1070.48 1074.48 1075.47 1076.24 eigval : 1085.15 1088.91 1090.78 1093.98 1099.33 1102.80 eigval : 1105.97 1106.49 1108.31 1111.83 1113.43 1117.54 eigval : 1118.86 1123.61 1124.32 1137.36 1145.42 1147.54 eigval : 1149.27 1152.84 1158.94 1161.09 1161.70 1163.54 eigval : 1168.02 1169.48 1176.61 1176.90 1179.30 1191.96 eigval : 1194.37 1208.14 1210.80 1214.09 1218.97 1225.11 eigval : 1228.36 1235.13 1237.07 1240.50 1240.86 1243.97 eigval : 1245.70 1248.54 1251.00 1253.58 1253.82 1255.74 eigval : 1256.09 1258.02 1262.73 1265.25 1265.80 1268.34 eigval : 1268.84 1277.91 1278.41 1287.04 1288.13 1293.01 eigval : 1295.64 1306.36 1315.07 1324.78 1325.92 1326.51 eigval : 1336.09 1337.32 1337.39 1339.16 1342.29 1342.63 eigval : 1344.34 1344.84 1346.20 1346.38 1347.42 1348.65 eigval : 1350.95 1353.41 1354.17 1356.88 1361.25 1361.72 eigval : 1363.77 1364.32 1366.74 1368.49 1427.22 1429.16 eigval : 1438.05 1443.33 1450.45 1451.89 1461.84 1465.57 eigval : 1469.80 1471.57 1471.62 1472.69 1479.80 1481.50 eigval : 1482.05 1483.08 1484.20 1486.69 1491.06 1491.36 eigval : 1493.37 1495.54 1497.94 1498.89 1500.12 1506.29 eigval : 1508.04 1509.61 1512.41 1518.20 1532.25 1532.30 eigval : 1543.29 1545.91 1566.15 2726.88 2737.17 2740.44 eigval : 2748.32 2808.98 2824.89 2826.83 2830.64 2832.53 eigval : 2840.00 2903.74 2927.89 2941.94 2942.85 2943.49 eigval : 2944.19 2945.46 2945.72 2949.14 2950.19 2952.78 eigval : 2952.98 2953.53 2955.60 2956.72 2958.34 2959.75 eigval : 2962.53 2963.41 2965.04 2965.15 2966.60 2969.67 eigval : 2971.01 2972.34 2973.00 2973.44 2974.10 2975.79 eigval : 2979.23 2979.83 2981.81 2982.10 2982.57 2983.03 eigval : 2983.32 2984.05 2984.28 2985.02 2985.33 2986.19 eigval : 2987.09 2987.62 2989.00 2990.59 2990.97 2991.67 eigval : 2998.05 2998.86 2999.34 3002.80 3005.30 3009.22 eigval : 3010.63 3016.66 3065.39 3389.25 3416.03 3437.68 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0537159 -28.6731 ... ... ... ... 121 2.0000 -0.3986462 -10.8477 122 2.0000 -0.3980014 -10.8302 123 2.0000 -0.3974378 -10.8148 124 2.0000 -0.3955000 -10.7621 125 2.0000 -0.3843470 -10.4586 126 2.0000 -0.3787119 -10.3053 127 2.0000 -0.3638811 -9.9017 128 2.0000 -0.3611266 -9.8268 129 2.0000 -0.3168014 -8.6206 130 2.0000 -0.3086552 -8.3989 131 2.0000 -0.2951574 -8.0316 132 1.7700 -0.2551988 -6.9443 133 1.2300 -0.2529024 -6.8818 (HOMO) 134 -0.1764577 -4.8017 (LUMO) 135 -0.1619449 -4.4067 136 -0.1558441 -4.2407 137 -0.1541073 -4.1935 138 -0.1504147 -4.0930 139 -0.1083617 -2.9487 140 -0.0427731 -1.1639 141 0.0051851 0.1411 142 0.0166146 0.4521 143 0.0166767 0.4538 144 0.0188008 0.5116 ... ... ... 269 2.3276016 63.3373 ------------------------------------------------------------- HL-Gap 0.0764448 Eh 2.0802 eV Fermi-level -0.2343653 Eh -6.3774 eV # Z covCN q C6AA α(0) 1 7 N 2.669 -0.289 27.462 7.783 2 6 C 3.858 0.043 19.813 6.330 3 6 C 3.942 0.008 20.380 6.415 4 7 N 3.574 -0.030 21.821 6.938 5 6 C 3.929 0.008 20.381 6.416 6 6 C 3.867 0.045 19.780 6.324 7 7 N 2.665 -0.296 27.616 7.805 8 42 Mo 4.988 -0.041 401.034 41.188 9 7 N 2.671 -0.303 27.791 7.830 10 6 C 3.862 0.045 19.789 6.326 11 6 C 3.965 0.008 20.368 6.412 12 1 H 0.922 -0.002 3.089 2.749 13 1 H 0.923 0.002 3.017 2.716 14 1 H 0.924 0.060 2.194 2.316 15 1 H 0.923 0.013 2.841 2.636 16 1 H 0.923 0.009 2.906 2.666 17 1 H 0.922 -0.008 3.196 2.796 18 1 H 0.924 0.066 2.130 2.282 19 1 H 0.923 0.013 2.847 2.639 20 1 H 0.923 0.012 2.863 2.646 21 1 H 0.922 -0.007 3.178 2.788 22 1 H 0.925 0.069 2.093 2.262 23 1 H 0.923 0.011 2.881 2.654 24 6 C 3.856 0.086 19.118 6.219 25 6 C 3.805 -0.065 21.749 6.639 26 6 C 3.801 -0.054 21.553 6.610 27 6 C 3.827 -0.060 21.641 6.619 28 6 C 3.713 0.034 20.131 6.411 29 17 Cl 0.912 -0.245 106.910 15.818 30 6 C 3.815 -0.081 22.037 6.681 31 6 C 3.804 -0.058 21.607 6.618 32 6 C 3.805 -0.059 21.629 6.621 33 6 C 3.803 -0.054 21.536 6.607 34 6 C 3.808 -0.061 21.658 6.625 35 6 C 3.860 0.085 19.127 6.220 36 6 C 3.805 -0.068 21.794 6.646 37 6 C 3.801 -0.069 21.814 6.650 38 6 C 3.827 -0.054 21.525 6.602 39 6 C 3.714 0.035 20.114 6.408 40 17 Cl 0.913 -0.251 107.113 15.833 41 6 C 3.817 -0.074 21.905 6.661 42 6 C 3.806 -0.058 21.620 6.619 43 6 C 3.806 -0.053 21.523 6.604 44 6 C 3.805 -0.049 21.448 6.593 45 6 C 3.812 -0.060 21.637 6.621 46 6 C 3.847 0.085 19.136 6.222 47 6 C 3.805 -0.067 21.788 6.645 48 6 C 3.801 -0.059 21.631 6.622 49 6 C 3.825 -0.061 21.657 6.622 50 6 C 3.713 0.032 20.153 6.414 51 17 Cl 0.910 -0.249 107.049 15.829 52 6 C 3.808 -0.059 21.627 6.620 53 6 C 3.803 -0.045 21.382 6.583 54 6 C 3.803 -0.054 21.542 6.608 55 6 C 3.802 -0.054 21.544 6.608 56 6 C 3.809 -0.078 21.984 6.674 57 1 H 0.924 0.019 2.749 2.593 58 1 H 0.925 0.035 2.512 2.478 59 1 H 0.924 0.044 2.393 2.419 60 1 H 0.924 0.040 2.455 2.450 61 1 H 0.924 0.047 2.355 2.400 62 1 H 0.924 0.052 2.294 2.368 63 1 H 0.925 0.071 2.073 2.252 64 1 H 0.925 0.065 2.145 2.290 65 1 H 0.925 0.079 1.989 2.205 66 1 H 0.924 0.038 2.476 2.461 67 1 H 0.924 0.033 2.542 2.493 68 1 H 0.924 0.030 2.580 2.512 69 1 H 0.924 0.025 2.666 2.553 70 1 H 0.924 0.037 2.492 2.469 71 1 H 0.924 0.025 2.662 2.551 72 1 H 0.924 0.022 2.707 2.573 73 1 H 0.924 0.009 2.913 2.669 74 1 H 0.924 0.046 2.376 2.410 75 1 H 0.924 0.021 2.712 2.575 76 1 H 0.924 0.019 2.748 2.592 77 1 H 0.924 0.037 2.484 2.465 78 1 H 0.992 0.107 1.718 2.048 79 1 H 0.924 0.051 2.312 2.378 80 1 H 0.924 0.040 2.452 2.449 81 1 H 0.925 0.068 2.106 2.270 82 1 H 0.925 0.071 2.077 2.254 83 1 H 0.925 0.057 2.235 2.338 84 1 H 0.924 0.030 2.588 2.516 85 1 H 0.924 0.024 2.672 2.556 86 1 H 0.924 0.062 2.176 2.307 87 1 H 0.924 0.026 2.648 2.545 88 1 H 0.924 0.028 2.622 2.532 89 1 H 0.924 0.035 2.522 2.483 90 1 H 0.924 0.018 2.763 2.600 91 1 H 0.924 0.013 2.835 2.633 92 1 H 0.924 0.022 2.705 2.572 93 1 H 0.924 0.040 2.445 2.445 94 1 H 0.924 0.022 2.697 2.568 95 1 H 0.924 0.038 2.479 2.462 96 1 H 0.924 0.041 2.431 2.438 97 1 H 0.924 0.050 2.315 2.380 98 1 H 0.924 0.055 2.253 2.347 99 1 H 0.925 0.072 2.059 2.244 100 1 H 0.925 0.068 2.107 2.270 101 1 H 0.925 0.015 2.808 2.621 102 1 H 0.925 0.031 2.575 2.509 103 1 H 0.924 0.028 2.611 2.527 104 1 H 0.924 0.012 2.852 2.641 105 1 H 0.924 0.019 2.752 2.594 106 1 H 0.924 0.032 2.564 2.504 107 1 H 0.924 0.029 2.603 2.523 108 1 H 0.924 0.030 2.583 2.514 109 1 H 0.925 0.038 2.474 2.459 110 1 H 0.924 0.086 1.922 2.168 111 7 N 3.187 -0.338 28.683 7.954 112 1 H 0.860 0.197 1.121 1.658 113 1 H 0.860 0.206 1.077 1.626 114 1 H 0.860 0.189 1.165 1.691 Mol. C6AA /au·bohr⁶ : 121728.123534 Mol. C8AA /au·bohr⁸ : 3213753.652348 Mol. α(0) /au : 530.695803 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 3.175 -- 2 C 1.015 24 C 0.999 8 Mo 0.952 2 6 C 3.993 -- 1 N 1.015 3 C 0.986 20 H 0.952 21 H 0.946 3 6 C 3.976 -- 2 C 0.986 4 N 0.976 23 H 0.965 22 H 0.945 4 7 N 3.521 -- 11 C 0.980 5 C 0.979 3 C 0.976 8 Mo 0.472 5 6 C 3.977 -- 6 C 0.986 4 N 0.979 19 H 0.964 18 H 0.949 6 6 C 3.993 -- 7 N 1.016 5 C 0.986 16 H 0.953 17 H 0.945 7 7 N 3.172 -- 6 C 1.016 35 C 1.011 8 Mo 0.913 8 42 Mo 4.681 -- 1 N 0.952 7 N 0.913 9 N 0.885 4 N 0.472 111 N 0.381 9 7 N 3.131 -- 10 C 1.020 46 C 0.998 8 Mo 0.885 10 6 C 3.993 -- 9 N 1.020 11 C 0.982 12 H 0.953 13 H 0.950 11 6 C 3.980 -- 10 C 0.982 4 N 0.980 15 H 0.965 14 H 0.949 12 1 H 0.997 -- 10 C 0.953 13 1 H 0.996 -- 10 C 0.950 14 1 H 0.996 -- 11 C 0.949 15 1 H 0.999 -- 11 C 0.965 16 1 H 0.998 -- 6 C 0.953 17 1 H 0.998 -- 6 C 0.945 18 1 H 0.995 -- 5 C 0.949 19 1 H 0.999 -- 5 C 0.964 20 1 H 0.999 -- 2 C 0.952 21 1 H 0.998 -- 2 C 0.946 22 1 H 0.995 -- 3 C 0.945 23 1 H 0.999 -- 3 C 0.965 24 6 C 3.983 -- 1 N 0.999 30 C 0.977 25 C 0.968 34 C 0.956 25 6 C 3.992 -- 26 C 1.007 57 H 0.973 24 C 0.968 58 H 0.967 26 6 C 3.995 -- 25 C 1.007 27 C 1.005 60 H 0.973 59 H 0.969 27 6 C 3.991 -- 28 C 1.017 26 C 1.005 61 H 0.974 62 H 0.966 28 6 C 3.922 -- 27 C 1.017 64 H 0.979 63 H 0.978 29 Cl 0.928 29 17 Cl 0.977 -- 28 C 0.928 30 6 C 3.992 -- 31 C 1.007 24 C 0.977 66 H 0.960 65 H 0.924 31 6 C 3.997 -- 32 C 1.009 30 C 1.007 68 H 0.976 67 H 0.972 32 6 C 3.998 -- 33 C 1.009 31 C 1.009 69 H 0.978 70 H 0.975 33 6 C 3.998 -- 32 C 1.009 34 C 1.007 72 H 0.976 71 H 0.975 34 6 C 3.990 -- 33 C 1.007 73 H 0.971 74 H 0.956 24 C 0.956 35 6 C 3.980 -- 7 N 1.011 41 C 0.974 45 C 0.966 36 C 0.947 36 6 C 3.992 -- 37 C 1.010 75 H 0.975 76 H 0.968 35 C 0.947 37 6 C 3.982 -- 36 C 1.010 38 C 0.997 77 H 0.972 78 H 0.886 38 6 C 3.991 -- 39 C 1.014 37 C 0.997 80 H 0.973 79 H 0.970 39 6 C 3.916 -- 38 C 1.014 81 H 0.978 82 H 0.978 40 Cl 0.926 40 17 Cl 0.968 -- 39 C 0.926 41 6 C 3.996 -- 42 C 1.007 84 H 0.974 35 C 0.974 83 H 0.941 42 6 C 3.995 -- 43 C 1.009 41 C 1.007 85 H 0.976 86 H 0.945 43 6 C 3.998 -- 44 C 1.009 42 C 1.009 87 H 0.977 88 H 0.977 44 6 C 3.998 -- 43 C 1.009 45 C 1.008 90 H 0.977 89 H 0.972 45 6 C 3.993 -- 44 C 1.008 92 H 0.975 91 H 0.973 35 C 0.966 46 6 C 3.981 -- 9 N 0.998 52 C 0.973 56 C 0.969 47 C 0.956 47 6 C 3.986 -- 48 C 1.007 94 H 0.971 46 C 0.956 93 H 0.955 48 6 C 3.994 -- 47 C 1.007 49 C 1.004 96 H 0.972 95 H 0.971 49 6 C 3.991 -- 50 C 1.018 48 C 1.004 97 H 0.975 98 H 0.965 50 6 C 3.921 -- 49 C 1.018 100 H 0.979 99 H 0.978 51 Cl 0.927 51 17 Cl 0.971 -- 50 C 0.927 52 6 C 3.995 -- 53 C 1.009 46 C 0.973 101 H 0.972 102 H 0.968 53 6 C 3.998 -- 52 C 1.009 54 C 1.003 104 H 0.980 103 H 0.969 54 6 C 3.998 -- 55 C 1.006 53 C 1.003 105 H 0.982 106 H 0.978 55 6 C 3.997 -- 56 C 1.008 54 C 1.006 107 H 0.977 108 H 0.976 56 6 C 3.988 -- 55 C 1.008 46 C 0.969 109 H 0.959 110 H 0.927 57 1 H 1.000 -- 25 C 0.973 58 1 H 0.997 -- 25 C 0.967 59 1 H 0.998 -- 26 C 0.969 60 1 H 0.998 -- 26 C 0.973 61 1 H 0.998 -- 27 C 0.974 62 1 H 0.997 -- 27 C 0.966 63 1 H 0.995 -- 28 C 0.978 64 1 H 0.995 -- 28 C 0.979 65 1 H 0.994 -- 30 C 0.924 66 1 H 0.998 -- 30 C 0.960 67 1 H 0.997 -- 31 C 0.972 68 1 H 0.999 -- 31 C 0.976 69 1 H 0.999 -- 32 C 0.978 70 1 H 0.999 -- 32 C 0.975 71 1 H 0.999 -- 33 C 0.975 72 1 H 0.999 -- 33 C 0.976 73 1 H 1.000 -- 34 C 0.971 74 1 H 0.997 -- 34 C 0.956 75 1 H 0.998 -- 36 C 0.975 76 1 H 0.999 -- 36 C 0.968 77 1 H 0.998 -- 37 C 0.972 78 1 H 0.988 -- 37 C 0.886 79 1 H 0.997 -- 38 C 0.970 80 1 H 0.998 -- 38 C 0.973 81 1 H 0.995 -- 39 C 0.978 82 1 H 0.995 -- 39 C 0.978 83 1 H 0.997 -- 41 C 0.941 84 1 H 0.998 -- 41 C 0.974 85 1 H 0.999 -- 42 C 0.976 86 1 H 0.996 -- 42 C 0.945 87 1 H 0.999 -- 43 C 0.977 88 1 H 0.998 -- 43 C 0.977 89 1 H 0.999 -- 44 C 0.972 90 1 H 0.999 -- 44 C 0.977 91 1 H 1.000 -- 45 C 0.973 92 1 H 0.998 -- 45 C 0.975 93 1 H 0.998 -- 47 C 0.955 94 1 H 0.999 -- 47 C 0.971 95 1 H 0.998 -- 48 C 0.971 96 1 H 0.998 -- 48 C 0.972 97 1 H 0.997 -- 49 C 0.975 98 1 H 0.997 -- 49 C 0.965 99 1 H 0.995 -- 50 C 0.978 100 1 H 0.995 -- 50 C 0.979 101 1 H 1.000 -- 52 C 0.972 102 1 H 0.997 -- 52 C 0.968 103 1 H 0.999 -- 53 C 0.969 104 1 H 0.999 -- 53 C 0.980 105 1 H 0.999 -- 54 C 0.982 106 1 H 0.999 -- 54 C 0.978 107 1 H 0.999 -- 55 C 0.977 108 1 H 0.998 -- 55 C 0.976 109 1 H 0.998 -- 56 C 0.959 110 1 H 0.993 -- 56 C 0.927 111 7 N 3.284 -- 114 H 0.936 112 H 0.935 113 H 0.924 8 Mo 0.381 112 1 H 0.959 -- 111 N 0.935 113 1 H 0.957 -- 111 N 0.924 114 1 H 0.964 -- 111 N 0.936 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -0.768 3.745 -0.512 full: -0.700 2.553 -0.623 6.912 molecular quadrupole (traceless): xx xy yy xz yz zz q only: 42.821 -30.452 -47.853 -15.586 85.115 5.032 q+dip: 33.619 -16.387 -31.259 -15.166 73.801 -2.360 full: 32.792 -17.064 -29.676 -14.163 72.377 -3.116 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 774.2865215 center of mass at/Å : -3.7228299 -4.3892027 4.6535978 moments of inertia/u·Å² : 0.8156385E+04 0.1010452E+05 0.1454523E+05 rotational constants/cm⁻¹ : 0.2066802E-02 0.1668326E-02 0.1158980E-02 * 111 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4493997 2 6 C 3 6 C 1.5231242 3 6 C 4 7 N 1.4497122 4 7 N 5 6 C 1.4479461 5 6 C 6 6 C 1.5232347 6 6 C 7 7 N 1.4505876 1 7 N 8 42 Mo 2.0587057 4 7 N 8 42 Mo 2.0944017 (max) 7 7 N 8 42 Mo 2.0637180 8 42 Mo 9 7 N 2.0458804 9 7 N 10 6 C 1.4456447 4 7 N 11 6 C 1.4494371 10 6 C 11 6 C 1.5325810 10 6 C 12 1 H 1.1070959 10 6 C 13 1 H 1.1038093 11 6 C 14 1 H 1.0909222 11 6 C 15 1 H 1.1031097 6 6 C 16 1 H 1.1027450 6 6 C 17 1 H 1.1076674 5 6 C 18 1 H 1.0911523 5 6 C 19 1 H 1.1032536 2 6 C 20 1 H 1.1028368 2 6 C 21 1 H 1.1060048 3 6 C 22 1 H 1.0887137 3 6 C 23 1 H 1.1025648 1 7 N 24 6 C 1.4595989 25 6 C 26 6 C 1.5281445 26 6 C 27 6 C 1.5293791 27 6 C 28 6 C 1.5190319 28 6 C 29 17 Cl 1.7958742 24 6 C 30 6 C 1.5340230 30 6 C 31 6 C 1.5258928 31 6 C 32 6 C 1.5239256 32 6 C 33 6 C 1.5237055 33 6 C 34 6 C 1.5264047 7 7 N 35 6 C 1.4552639 36 6 C 37 6 C 1.5245115 37 6 C 38 6 C 1.5287967 38 6 C 39 6 C 1.5199146 39 6 C 40 17 Cl 1.7958488 35 6 C 41 6 C 1.5378676 41 6 C 42 6 C 1.5240804 42 6 C 43 6 C 1.5242237 43 6 C 44 6 C 1.5241882 44 6 C 45 6 C 1.5266399 9 7 N 46 6 C 1.4629095 47 6 C 48 6 C 1.5270938 48 6 C 49 6 C 1.5294700 49 6 C 50 6 C 1.5191893 50 6 C 51 17 Cl 1.7972926 52 6 C 53 6 C 1.5253432 53 6 C 54 6 C 1.5326507 54 6 C 55 6 C 1.5291369 55 6 C 56 6 C 1.5272536 25 6 C 57 1 H 1.0919970 25 6 C 58 1 H 1.0897354 26 6 C 59 1 H 1.0904085 26 6 C 60 1 H 1.0904521 27 6 C 61 1 H 1.0925847 27 6 C 62 1 H 1.0932613 28 6 C 63 1 H 1.0894481 28 6 C 64 1 H 1.0896699 30 6 C 65 1 H 1.0882546 30 6 C 66 1 H 1.0905995 31 6 C 67 1 H 1.0913459 31 6 C 68 1 H 1.0930945 32 6 C 69 1 H 1.0929860 32 6 C 70 1 H 1.0915137 33 6 C 71 1 H 1.0924705 33 6 C 72 1 H 1.0940088 34 6 C 73 1 H 1.0929239 34 6 C 74 1 H 1.0954417 36 6 C 75 1 H 1.0913368 36 6 C 76 1 H 1.0925745 37 6 C 77 1 H 1.0918205 37 6 C 78 1 H 1.1095500 38 6 C 79 1 H 1.0910580 38 6 C 80 1 H 1.0923664 39 6 C 81 1 H 1.0885754 39 6 C 82 1 H 1.0894433 41 6 C 83 1 H 1.0846611 41 6 C 84 1 H 1.0932419 42 6 C 85 1 H 1.0935198 42 6 C 86 1 H 1.0928264 43 6 C 87 1 H 1.0926373 43 6 C 88 1 H 1.0936877 44 6 C 89 1 H 1.0916479 44 6 C 90 1 H 1.0936865 45 6 C 91 1 H 1.0910346 45 6 C 92 1 H 1.0935791 47 6 C 93 1 H 1.0939093 47 6 C 94 1 H 1.0932328 48 6 C 95 1 H 1.0903390 48 6 C 96 1 H 1.0907571 49 6 C 97 1 H 1.0918911 49 6 C 98 1 H 1.0928465 50 6 C 99 1 H 1.0894721 50 6 C 100 1 H 1.0894420 52 6 C 101 1 H 1.0899717 52 6 C 102 1 H 1.0897546 53 6 C 103 1 H 1.0912849 53 6 C 104 1 H 1.0931666 54 6 C 105 1 H 1.0928759 54 6 C 106 1 H 1.0902217 55 6 C 107 1 H 1.0927643 55 6 C 108 1 H 1.0916580 56 6 C 109 1 H 1.0888606 56 6 C 110 1 H 1.0969328 111 7 N 112 1 H 1.0155254 111 7 N 113 1 H 1.0139284 (min) 111 7 N 114 1 H 1.0167835 * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 66 1.0935864 1.1095500 1.0846611 6 C 6 C 26 1.5265311 1.5378676 1.5190319 1 H 7 N 3 1.0154124 1.0167835 1.0139284 6 C 7 N 9 1.4522777 1.4629095 1.4456447 6 C 17 Cl 3 1.7963385 1.7972926 1.7958488 7 N 42 Mo 4 2.0656764 2.0944017 2.0458804 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 15.01 16.53 19.07 22.59 28.94 31.32 eigval : 33.98 35.56 42.55 47.21 53.52 60.72 eigval : 67.23 75.44 78.79 81.90 86.47 92.25 eigval : 95.98 107.53 111.08 114.86 125.84 134.26 eigval : 138.42 142.52 153.20 155.51 164.37 171.07 eigval : 172.78 192.47 197.12 198.42 204.98 208.91 eigval : 220.03 225.78 234.15 242.75 247.26 249.26 eigval : 255.61 262.22 270.16 284.59 286.55 290.92 eigval : 300.43 306.39 311.15 321.23 325.17 332.86 eigval : 337.21 342.91 350.09 362.77 367.64 375.35 eigval : 377.92 382.61 387.90 406.10 411.33 424.28 eigval : 430.14 439.34 443.05 444.98 452.26 461.61 eigval : 471.76 474.79 488.62 500.24 504.38 521.95 eigval : 524.13 534.61 545.76 570.83 585.32 591.70 eigval : 623.60 634.98 648.46 662.31 670.37 733.37 eigval : 763.87 777.61 778.54 783.49 794.63 797.82 eigval : 800.80 808.38 812.55 823.22 828.87 843.25 eigval : 845.52 857.80 866.30 873.51 880.53 884.90 eigval : 888.37 892.43 906.69 909.35 910.57 924.58 eigval : 937.42 941.91 946.48 952.51 957.55 964.14 eigval : 966.77 968.43 973.07 978.01 983.56 985.43 eigval : 986.90 993.99 1000.21 1007.23 1017.70 1018.96 eigval : 1041.04 1047.19 1048.72 1050.33 1052.99 1058.10 eigval : 1058.63 1067.00 1070.48 1074.48 1075.47 1076.24 eigval : 1085.15 1088.91 1090.78 1093.98 1099.33 1102.80 eigval : 1105.97 1106.49 1108.31 1111.83 1113.43 1117.54 eigval : 1118.86 1123.61 1124.32 1137.36 1145.42 1147.54 eigval : 1149.27 1152.84 1158.94 1161.09 1161.70 1163.54 eigval : 1168.02 1169.48 1176.61 1176.90 1179.30 1191.96 eigval : 1194.37 1208.14 1210.80 1214.09 1218.97 1225.11 eigval : 1228.36 1235.13 1237.07 1240.50 1240.86 1243.97 eigval : 1245.70 1248.54 1251.00 1253.58 1253.82 1255.74 eigval : 1256.09 1258.02 1262.73 1265.25 1265.80 1268.34 eigval : 1268.84 1277.91 1278.41 1287.04 1288.13 1293.01 eigval : 1295.64 1306.36 1315.07 1324.78 1325.92 1326.51 eigval : 1336.09 1337.32 1337.39 1339.16 1342.29 1342.63 eigval : 1344.34 1344.84 1346.20 1346.38 1347.42 1348.65 eigval : 1350.95 1353.41 1354.17 1356.88 1361.25 1361.72 eigval : 1363.77 1364.32 1366.74 1368.49 1427.22 1429.16 eigval : 1438.05 1443.33 1450.45 1451.89 1461.84 1465.57 eigval : 1469.80 1471.57 1471.62 1472.69 1479.80 1481.50 eigval : 1482.05 1483.08 1484.20 1486.69 1491.06 1491.36 eigval : 1493.37 1495.54 1497.94 1498.89 1500.12 1506.29 eigval : 1508.04 1509.61 1512.41 1518.20 1532.25 1532.30 eigval : 1543.29 1545.91 1566.15 2726.88 2737.17 2740.44 eigval : 2748.32 2808.98 2824.89 2826.83 2830.64 2832.53 eigval : 2840.00 2903.74 2927.89 2941.94 2942.85 2943.49 eigval : 2944.19 2945.46 2945.72 2949.14 2950.19 2952.78 eigval : 2952.98 2953.53 2955.60 2956.72 2958.34 2959.75 eigval : 2962.53 2963.41 2965.04 2965.15 2966.60 2969.67 eigval : 2971.01 2972.34 2973.00 2973.44 2974.10 2975.79 eigval : 2979.23 2979.83 2981.81 2982.10 2982.57 2983.03 eigval : 2983.32 2984.05 2984.28 2985.02 2985.33 2986.19 eigval : 2987.09 2987.62 2989.00 2990.59 2990.97 2991.67 eigval : 2998.05 2998.86 2999.34 3002.80 3005.30 3009.22 eigval : 3010.63 3016.66 3065.39 3389.25 3416.03 3437.68 reduced masses (amu) 1: 19.58 2: 23.20 3: 22.32 4: 20.58 5: 23.05 6: 22.27 7: 28.13 8: 26.01 9: 20.40 10: 23.38 11: 22.33 12: 19.79 13: 18.44 14: 18.93 15: 19.65 16: 18.72 17: 14.98 18: 13.91 19: 18.00 20: 13.24 21: 19.41 22: 10.71 23: 15.49 24: 19.41 25: 16.99 26: 16.68 27: 11.77 28: 12.32 29: 14.39 30: 12.67 31: 13.89 32: 14.05 33: 10.27 34: 13.22 35: 9.61 36: 12.88 37: 14.93 38: 9.99 39: 21.19 40: 25.78 41: 16.26 42: 14.29 43: 14.63 44: 14.85 45: 12.98 46: 12.30 47: 12.56 48: 23.82 49: 13.28 50: 14.36 51: 13.93 52: 15.37 53: 11.41 54: 8.28 55: 10.36 56: 10.22 57: 15.13 58: 15.57 59: 15.91 60: 14.48 61: 11.56 62: 10.73 63: 7.62 64: 10.49 65: 10.68 66: 9.31 67: 10.66 68: 9.24 69: 8.44 70: 13.56 71: 10.00 72: 10.82 73: 8.33 74: 11.41 75: 11.73 76: 9.22 77: 9.57 78: 8.03 79: 7.97 80: 9.23 81: 9.00 82: 10.18 83: 9.35 84: 9.03 85: 10.01 86: 7.96 87: 8.88 88: 8.68 89: 7.24 90: 8.90 91: 8.53 92: 9.22 93: 9.38 94: 15.55 95: 15.77 96: 13.70 97: 8.98 98: 3.46 99: 3.17 100: 5.62 101: 8.39 102: 5.55 103: 3.86 104: 5.95 105: 6.31 106: 4.59 107: 4.13 108: 4.94 109: 5.38 110: 5.52 111: 5.98 112: 5.17 113: 6.37 114: 4.92 115: 5.54 116: 5.73 117: 8.24 118: 7.89 119: 8.21 120: 7.53 121: 6.94 122: 6.94 123: 6.63 124: 7.18 125: 7.24 126: 5.47 127: 7.58 128: 7.24 129: 7.40 130: 7.25 131: 7.75 132: 5.92 133: 6.80 134: 7.86 135: 8.05 136: 8.70 137: 8.17 138: 8.24 139: 7.51 140: 6.98 141: 8.74 142: 6.34 143: 5.65 144: 7.16 145: 7.63 146: 7.27 147: 6.88 148: 6.24 149: 5.20 150: 5.24 151: 5.73 152: 8.14 153: 6.11 154: 7.98 155: 6.00 156: 7.06 157: 5.02 158: 7.39 159: 6.75 160: 6.99 161: 6.33 162: 8.18 163: 8.43 164: 8.04 165: 8.80 166: 5.08 167: 7.13 168: 6.93 169: 6.72 170: 6.88 171: 5.90 172: 5.49 173: 5.39 174: 6.04 175: 7.48 176: 6.75 177: 4.66 178: 4.61 179: 7.20 180: 4.51 181: 4.30 182: 5.78 183: 4.67 184: 4.09 185: 4.15 186: 4.43 187: 3.23 188: 4.09 189: 3.28 190: 4.40 191: 3.63 192: 3.90 193: 3.30 194: 3.67 195: 3.71 196: 3.65 197: 3.37 198: 3.16 199: 3.65 200: 3.91 201: 5.44 202: 4.23 203: 5.08 204: 3.60 205: 2.88 206: 3.21 207: 3.36 208: 3.35 209: 3.41 210: 4.07 211: 4.23 212: 5.51 213: 4.23 214: 4.53 215: 4.38 216: 4.35 217: 4.94 218: 4.31 219: 4.37 220: 4.57 221: 4.43 222: 4.30 223: 4.34 224: 4.35 225: 4.94 226: 4.45 227: 4.14 228: 4.61 229: 5.12 230: 4.32 231: 4.68 232: 4.48 233: 4.41 234: 4.86 235: 4.61 236: 4.42 237: 4.16 238: 4.28 239: 1.99 240: 1.99 241: 2.01 242: 1.99 243: 1.97 244: 1.91 245: 1.91 246: 1.94 247: 1.88 248: 1.92 249: 1.94 250: 1.89 251: 1.92 252: 1.89 253: 1.90 254: 1.90 255: 1.91 256: 1.90 257: 1.93 258: 1.94 259: 1.93 260: 1.89 261: 1.83 262: 1.93 263: 1.93 264: 1.93 265: 1.90 266: 1.91 267: 1.89 268: 1.86 269: 1.80 270: 1.83 271: 1.77 272: 1.77 273: 1.69 274: 1.75 275: 1.83 276: 1.90 277: 1.87 278: 1.45 279: 1.55 280: 1.51 281: 1.68 282: 1.69 283: 1.69 284: 1.73 285: 1.85 286: 1.86 287: 1.90 288: 1.92 289: 1.82 290: 1.87 291: 1.85 292: 1.86 293: 1.85 294: 1.68 295: 1.84 296: 1.73 297: 1.95 298: 1.89 299: 1.82 300: 1.55 301: 1.81 302: 1.79 303: 1.87 304: 1.77 305: 1.70 306: 1.58 307: 1.73 308: 1.77 309: 1.58 310: 1.61 311: 1.62 312: 1.79 313: 1.74 314: 1.58 315: 1.64 316: 1.60 317: 1.70 318: 1.54 319: 1.56 320: 1.82 321: 1.64 322: 1.72 323: 1.78 324: 1.69 325: 1.84 326: 1.67 327: 1.67 328: 1.91 329: 1.75 330: 1.84 331: 1.54 332: 1.53 333: 1.77 334: 1.66 335: 1.58 336: 1.60 337: 1.63 338: 1.73 339: 1.69 340: 1.53 341: 1.92 342: 1.87 IR intensities (km·mol⁻¹) 1: 0.12 2: 0.05 3: 0.19 4: 0.12 5: 0.27 6: 0.10 7: 0.42 8: 0.73 9: 1.02 10: 0.11 11: 1.40 12: 1.15 13: 1.23 14: 0.28 15: 1.06 16: 1.37 17: 1.83 18: 0.41 19: 2.25 20: 0.85 21: 1.05 22: 0.84 23: 0.50 24: 0.10 25: 0.11 26: 0.22 27: 2.27 28: 0.38 29: 1.00 30: 0.27 31: 1.25 32: 0.68 33: 0.41 34: 0.70 35: 0.98 36: 2.45 37: 0.84 38: 1.33 39: 8.97 40: 8.68 41: 6.08 42: 2.04 43: 4.79 44: 7.12 45: 15.10 46: 2.45 47: 3.79 48: 5.38 49: 1.53 50: 5.00 51: 3.92 52: 7.77 53: 1.62 54: 1.33 55: 4.05 56: 2.93 57: 16.39 58: 23.42 59: 35.18 60: 4.58 61: 17.82 62: 15.80 63: 4.54 64: 8.38 65: 5.87 66: 7.57 67: 6.69 68: 3.59 69: 1.41 70: 37.89 71: 39.57 72: 19.77 73: 46.75 74: 13.87 75: 0.49 76: 6.52 77: 12.03 78: 13.25 79: 66.12 80: 13.61 81: 1.97 82: 10.45 83: 22.17 84: 16.43 85: 6.64 86: 4.31 87: 15.52 88: 23.68 89: 2.00 90: 3.62 91: 1.69 92: 0.88 93: 0.74 94: 1.00 95: 0.90 96: 1.38 97: 2.99 98: 2.55 99: 10.13 100: 10.40 101: 9.38 102: 6.84 103: 6.98 104: 5.01 105: 18.13 106: 4.03 107: 11.52 108: 5.63 109: 1.15 110: 9.99 111: 17.41 112: 1.28 113: 6.00 114: 2.25 115: 2.01 116: 0.99 117: 1.36 118: 3.64 119: 0.26 120: 14.31 121: 6.49 122: 13.63 123: 5.40 124: 18.75 125: 4.32 126: 1.88 127: 35.97 128: 28.47 129: 8.91 130: 9.47 131: 53.74 132: 5.02 133: 16.79 134: 50.04 135: 16.76 136: 54.37 137: 5.18 138: 5.21 139: 9.53 140: 2.88 141: 15.97 142: 2.46 143: 3.53 144: 5.93 145: 8.94 146: 34.10 147: 13.81 148: 4.45 149: 8.66 150: 0.43 151: 7.40 152: 2.24 153: 3.60 154: 0.94 155: 2.63 156: 22.25 157: 2.27 158: 6.16 159: 2.67 160: 5.78 161: 7.33 162: 7.06 163: 16.03 164: 5.23 165: 47.17 166: 10.72 167: 35.12 168: 20.42 169: 32.25 170: 11.72 171: 25.78 172: 4.65 173: 11.71 174: 21.76 175: 5.80 176: 27.90 177: 8.40 178: 21.61 179: 28.47 180: 87.91 181:150.53 182: 0.64 183: 14.29 184: 1.22 185: 20.59 186: 11.72 187: 15.89 188: 15.47 189: 5.34 190: 2.96 191: 1.45 192: 20.62 193: 11.53 194: 7.83 195: 7.26 196: 10.90 197: 2.99 198: 5.34 199: 5.54 200: 10.86 201: 3.29 202: 9.93 203: 2.26 204: 19.49 205: 14.16 206: 11.25 207: 3.84 208: 2.57 209: 0.96 210: 28.10 211: 19.01 212: 11.01 213: 15.22 214: 0.84 215: 6.69 216: 3.98 217: 26.98 218: 21.32 219: 2.49 220: 15.27 221: 7.77 222: 1.53 223: 5.70 224: 4.71 225: 2.71 226: 1.68 227: 19.86 228: 2.15 229: 6.25 230: 9.00 231: 9.85 232: 4.62 233: 3.19 234: 2.20 235: 11.91 236: 7.13 237: 11.41 238: 8.92 239: 2.90 240: 1.75 241: 0.86 242: 1.84 243: 1.81 244: 3.10 245: 1.45 246: 3.57 247: 1.54 248: 0.11 249: 5.11 250: 9.22 251: 3.07 252: 3.15 253: 5.57 254: 3.94 255: 2.22 256: 3.87 257: 4.80 258: 2.81 259: 6.42 260: 0.90 261: 1.44 262: 2.57 263: 1.96 264: 2.13 265: 1.59 266: 14.82 267: 11.27 268: 12.48 269: 14.04 270: 12.99 271: 4.96 272: 62.31 273: 58.26 274: 14.16 275: 78.55 276:208.56 277:115.24 278:240.57 279:168.87 280:107.31 281:153.08 282:170.83 283:627.32 284: 15.28 285: 50.85 286: 53.01 287: 84.03 288: 69.51 289: 38.11 290: 33.83 291: 58.33 292: 13.67 293: 24.31 294: 90.42 295: 93.50 296:150.92 297: 73.71 298: 25.82 299: 68.91 300: 39.20 301: 36.33 302:118.94 303: 75.98 304: 1.58 305: 68.34 306:190.72 307: 60.89 308: 63.63 309:171.91 310: 91.29 311: 6.10 312: 17.55 313: 0.82 314: 31.41 315: 64.07 316:256.83 317: 0.65 318: 39.54 319: 9.27 320: 52.16 321:103.68 322: 57.00 323: 73.97 324: 36.34 325: 9.97 326: 95.03 327: 36.26 328:113.24 329: 67.86 330:118.51 331: 93.38 332: 48.88 333: 34.05 334: 28.53 335:159.23 336:147.29 337: 37.40 338: 64.95 339: 40.93 340: 17.80 341: 21.81 342: 33.71 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 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 336 : : # imaginary freq. 0 : : linear? false : : only rotor calc. false : : symmetry c1 : : rotational number 1 : : scaling factor 1.0000000 : : rotor cutoff 50.0000000 cm⁻¹ : : imag. cutoff -20.0000000 cm⁻¹ : :.................................................: mode ω/cm⁻¹ T·S(HO)/kcal·mol⁻¹ T·S(FR)/kcal·mol⁻¹ T·S(vib) ------------------------------------------------------------------------ 1 15.01 -2.14808 ( 0.80%) -1.41306 ( 99.20%) -1.41898 2 16.53 -2.09087 ( 1.18%) -1.38444 ( 98.82%) -1.39278 3 19.07 -2.00631 ( 2.07%) -1.34214 ( 97.93%) -1.35589 4 22.59 -1.90581 ( 4.00%) -1.29185 ( 96.00%) -1.31643 5 28.94 -1.75941 ( 10.08%) -1.21857 ( 89.92%) -1.27311 6 31.32 -1.71261 ( 13.34%) -1.19513 ( 86.66%) -1.26415 7 33.98 -1.66439 ( 17.58%) -1.17097 ( 82.42%) -1.25771 8 35.56 -1.63756 ( 20.37%) -1.15752 ( 79.63%) -1.25529 9 42.55 -1.53151 ( 34.40%) -1.10434 ( 65.60%) -1.25129 10 47.21 -1.47012 ( 44.29%) -1.07353 ( 55.71%) -1.24918 11 53.52 -1.39622 ( 56.76%) -1.03640 ( 43.24%) -1.24063 12 60.72 -1.32190 ( 68.50%) -0.99900 ( 31.50%) -1.22019 13 67.23 -1.26203 ( 76.57%) -0.96883 ( 23.43%) -1.19334 14 75.44 -1.19445 ( 83.82%) -0.93471 ( 16.18%) -1.15243 15 78.79 -1.16898 ( 86.05%) -0.92182 ( 13.95%) -1.13449 16 81.90 -1.14637 ( 87.80%) -0.91037 ( 12.20%) -1.11758 17 86.47 -1.11458 ( 89.95%) -0.89426 ( 10.05%) -1.09243 18 92.25 -1.07686 ( 92.05%) -0.87511 ( 7.95%) -1.06083 19 95.98 -1.05374 ( 93.14%) -0.86335 ( 6.86%) -1.04069 20 107.53 -0.98777 ( 95.53%) -0.82970 ( 4.47%) -0.98072 21 111.08 -0.96899 ( 96.06%) -0.82009 ( 3.94%) -0.96312 22 114.86 -0.94962 ( 96.53%) -0.81016 ( 3.47%) -0.94478 23 125.84 -0.89703 ( 97.57%) -0.78312 ( 2.43%) -0.89426 24 134.26 -0.85989 ( 98.11%) -0.76393 ( 1.89%) -0.85808 25 138.42 -0.84246 ( 98.33%) -0.75490 ( 1.67%) -0.84100 26 142.52 -0.82578 ( 98.51%) -0.74624 ( 1.49%) -0.82460 27 153.20 -0.78476 ( 98.88%) -0.72484 ( 1.12%) -0.78409 28 155.51 -0.77628 ( 98.94%) -0.72040 ( 1.06%) -0.77569 29 164.37 -0.74504 ( 99.15%) -0.70399 ( 0.85%) -0.74469 30 171.07 -0.72264 ( 99.28%) -0.69216 ( 0.72%) -0.72242 31 172.78 -0.71707 ( 99.30%) -0.68921 ( 0.70%) -0.71687 32 192.47 -0.65708 ( 99.55%) -0.65723 ( 0.45%) -0.65708 33 197.12 -0.64394 ( 99.59%) -0.65016 ( 0.41%) -0.64397 34 198.42 -0.64033 ( 99.60%) -0.64822 ( 0.40%) -0.64036 35 204.98 -0.62252 ( 99.65%) -0.63859 ( 0.35%) -0.62258 36 208.91 -0.61214 ( 99.67%) -0.63295 ( 0.33%) -0.61221 37 220.03 -0.58403 ( 99.73%) -0.61759 ( 0.27%) -0.58412 38 225.78 -0.57013 ( 99.76%) -0.60995 ( 0.24%) -0.57023 39 234.15 -0.55065 ( 99.79%) -0.59917 ( 0.21%) -0.55075 40 242.75 -0.53150 ( 99.82%) -0.58849 ( 0.18%) -0.53160 41 247.26 -0.52178 ( 99.83%) -0.58303 ( 0.17%) -0.52188 42 249.26 -0.51754 ( 99.84%) -0.58065 ( 0.16%) -0.51764 43 255.61 -0.50434 ( 99.85%) -0.57319 ( 0.15%) -0.50444 44 262.22 -0.49104 ( 99.87%) -0.56563 ( 0.13%) -0.49113 45 270.16 -0.47560 ( 99.88%) -0.55679 ( 0.12%) -0.47569 46 284.59 -0.44899 ( 99.90%) -0.54137 ( 0.10%) -0.44907 47 286.55 -0.44551 ( 99.91%) -0.53934 ( 0.09%) -0.44559 48 290.92 -0.43786 ( 99.91%) -0.53485 ( 0.09%) -0.43794 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.150E+24 29981.246 180.699 188.498 ROT 0.836E+08 888.752 2.981 39.233 INT 0.125E+32 30869.998 183.680 227.731 TR 0.208E+29 1481.254 4.968 45.798 TOT 32351.2524 188.6483 273.5289 1144.4448 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.515550E-01 0.105989E+01 0.129962E+00 0.929929E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -141.892476571961 Eh :: ::.................................................:: :: total energy -142.822405605270 Eh :: :: zero point energy 1.008336422612 Eh :: :: G(RRHO) w/o ZPVE -0.078407389303 Eh :: :: G(RRHO) contrib. 0.929929033309 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -142.822405605270 Eh | | TOTAL ENTHALPY -141.762514180351 Eh | | TOTAL FREE ENERGY -141.892476571961 Eh | | GRADIENT NORM 0.000459941748 Eh/α | | HOMO-LUMO GAP 2.080167947139 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:33:30.473 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 36.537 sec * cpu-time: 0 d, 0 h, 6 min, 58.673 sec * ratio c/w: 11.459 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.639 sec * cpu-time: 0 d, 0 h, 0 min, 6.370 sec * ratio c/w: 9.964 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 7.702 sec * cpu-time: 0 d, 0 h, 1 min, 31.214 sec * ratio c/w: 11.843 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 27.883 sec * cpu-time: 0 d, 0 h, 5 min, 18.504 sec * ratio c/w: 11.423 speedup