----------------------------------------------------------- | ===================== | | 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 12:29:33.476 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 2 --ohess -- orca.xyz hostname : node069 coordinate file : orca.xyz omp threads : 12 molecular fragmentation (1/2 indicates fragments): 111111111111111111111111111111111111111111111111111111111111111111111111 111111111111112222 # atoms in fragment 1/2: 86 4 fragment masses (1/2) : 812.65 17.03 CMA distance (Bohr) : 4.283 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 258 : : # atomic orbitals 257 : : # shells 145 : : # electrons 282 : : 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 -159.7524553 -0.159752E+03 0.664E+00 1.83 0.0 T 2 -158.1690286 0.158343E+01 0.770E+00 0.04 1.0 T 3 -160.7727892 -0.260376E+01 0.324E+00 1.24 1.0 T 4 -161.1106081 -0.337819E+00 0.348E+00 0.61 1.0 T 5 -161.1256310 -0.150229E-01 0.130E+00 0.17 1.0 T 6 -161.1869129 -0.612820E-01 0.103E+00 0.96 1.0 T 7 -161.1968943 -0.998142E-02 0.483E-01 1.14 1.0 T 8 -161.1988966 -0.200231E-02 0.232E-01 1.06 1.0 T 9 -161.1997057 -0.809021E-03 0.163E-01 1.08 1.0 T 10 -161.2001190 -0.413323E-03 0.102E-01 1.10 1.0 T 11 -161.2001715 -0.525647E-04 0.464E-02 1.10 1.0 T 12 -161.2001857 -0.141674E-04 0.246E-02 1.12 1.0 T 13 -161.2002056 -0.198396E-04 0.153E-02 1.11 1.0 T 14 -161.2002062 -0.673910E-06 0.617E-03 1.11 1.7 T 15 -161.2002070 -0.757694E-06 0.254E-03 1.11 4.2 T 16 -161.2002072 -0.207987E-06 0.145E-03 1.11 7.3 T 17 -161.2002072 -0.308390E-07 0.674E-04 1.11 15.6 T 18 -161.2002072 -0.330053E-08 0.379E-04 1.11 27.8 T *** convergence criteria satisfied after 18 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8629985 -23.4834 ... ... ... ... 136 2.0000 -0.4365585 -11.8794 137 2.0000 -0.4334463 -11.7947 138 2.0000 -0.4279361 -11.6447 139 2.0000 -0.4216740 -11.4743 140 2.0000 -0.4148572 -11.2888 141 1.0000 -0.3876911 -10.5496 142 1.0000 -0.3766253 -10.2485 (HOMO) 143 -0.3359045 -9.1404 (LUMO) 144 -0.3307486 -9.0001 145 -0.3269655 -8.8972 146 -0.3222905 -8.7700 147 -0.3170557 -8.6275 ... ... ... 257 1.5934229 43.3592 ------------------------------------------------------------- HL-Gap 0.0407208 Eh 1.1081 eV Fermi-level -0.3787704 Eh -10.3069 eV transition dipole moment (au) for excitation: 141 142 X Y Z 0.2096 -0.5229 -0.0744 total (au/Debye): 0.568 1.444 dE (eV) : 0.301 oscillator strength : 0.33684E-02 SCC (total) 0 d, 0 h, 0 min, 0.215 sec SCC setup ... 0 min, 0.002 sec ( 0.826%) Dispersion ... 0 min, 0.001 sec ( 0.632%) classical contributions ... 0 min, 0.000 sec ( 0.089%) integral evaluation ... 0 min, 0.008 sec ( 3.815%) iterations ... 0 min, 0.146 sec ( 68.000%) molecular gradient ... 0 min, 0.027 sec ( 12.422%) printout ... 0 min, 0.030 sec ( 14.204%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -159.352675834082 Eh :: :: total w/o Gsasa/hb -159.312163318264 Eh :: :: gradient norm 0.091270789043 Eh/a0 :: :: HOMO-LUMO gap 1.108070543096 eV :: ::.................................................:: :: SCC energy -161.200207228159 Eh :: :: -> isotropic ES 0.374271310106 Eh :: :: -> anisotropic ES -0.023800347564 Eh :: :: -> anisotropic XC 0.055133789541 Eh :: :: -> dispersion -0.131153278082 Eh :: :: -> Gsolv -0.113055336360 Eh :: :: -> Gelec -0.072542820541 Eh :: :: -> Gsasa -0.045036395690 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.842525518084 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000463 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 270 : : ANC micro-cycles 20 : : degrees of freedom 264 : :.................................................: : 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 1.0031430551791192E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010066 0.010155 0.010257 0.010314 0.010436 0.010470 0.010684 0.010746 0.010938 0.011139 0.011221 Highest eigenvalues 2.087664 2.097834 2.106825 2.197328 2.217957 2.234911 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -161.2002072 -0.161200E+03 0.163E-04 1.11 0.0 T 2 -161.2002072 -0.734701E-10 0.252E-04 1.11 41.9 T 3 -161.2002072 -0.364594E-09 0.652E-05 1.11 161.8 T SCC iter. ... 0 min, 0.026 sec gradient ... 0 min, 0.027 sec * total energy : -159.3526758 Eh change -0.9621772E-08 Eh gradient norm : 0.0912724 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3935429 α lambda -0.1719942E-01 maximum displ.: 0.1265866 α in ANC's #34, #60, #48, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -161.2918464 -0.161292E+03 0.206E-01 1.17 0.0 T 2 -161.2917625 0.838765E-04 0.300E-01 1.22 1.0 T 3 -161.2921986 -0.436106E-03 0.873E-02 1.19 1.0 T 4 -161.2921224 0.761711E-04 0.607E-02 1.17 1.0 T 5 -161.2922059 -0.834417E-04 0.189E-02 1.20 1.0 T 6 -161.2922166 -0.107213E-04 0.660E-03 1.19 1.6 T 7 -161.2922169 -0.309412E-06 0.545E-03 1.19 1.9 T 8 -161.2922170 -0.101168E-06 0.228E-03 1.19 4.6 T 9 -161.2922170 -0.451633E-07 0.132E-03 1.19 8.0 T 10 -161.2922171 -0.365867E-07 0.526E-04 1.19 20.0 T 11 -161.2922171 -0.386780E-08 0.239E-04 1.19 44.1 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.026 sec * total energy : -159.3644836 Eh change -0.1180779E-01 Eh gradient norm : 0.0345457 Eh/α predicted -0.9943841E-02 ( -15.79%) displ. norm : 0.4385888 α lambda -0.6382604E-02 maximum displ.: 0.1782222 α in ANC's #34, #31, #33, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -161.3423574 -0.161342E+03 0.192E-01 1.21 0.0 T 2 -161.3421814 0.175975E-03 0.331E-01 1.27 1.0 T 3 -161.3426275 -0.446065E-03 0.590E-02 1.25 1.0 T 4 -161.3425762 0.512539E-04 0.446E-02 1.23 1.0 T 5 -161.3426307 -0.544442E-04 0.167E-02 1.25 1.0 T 6 -161.3426403 -0.959387E-05 0.505E-03 1.24 2.1 T 7 -161.3426405 -0.191804E-06 0.392E-03 1.24 2.7 T 8 -161.3426405 -0.812127E-07 0.160E-03 1.24 6.6 T 9 -161.3426406 -0.254954E-07 0.119E-03 1.24 8.8 T 10 -161.3426406 -0.779374E-08 0.354E-04 1.24 29.8 T 11 -161.3426406 -0.199580E-08 0.134E-04 1.24 78.6 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.026 sec * total energy : -159.3685868 Eh change -0.4103179E-02 Eh gradient norm : 0.0144751 Eh/α predicted -0.3805183E-02 ( -7.26%) displ. norm : 0.3985100 α lambda -0.2298123E-02 maximum displ.: 0.1391030 α in ANC's #34, #7, #31, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -161.3507231 -0.161351E+03 0.174E-01 1.23 0.0 T 2 -161.3505121 0.211028E-03 0.322E-01 1.27 1.0 T 3 -161.3508940 -0.381908E-03 0.404E-02 1.26 1.0 T 4 -161.3508747 0.193166E-04 0.384E-02 1.25 1.0 T 5 -161.3508990 -0.243309E-04 0.122E-02 1.26 1.0 T 6 -161.3509009 -0.189863E-05 0.451E-03 1.26 2.3 T 7 -161.3509012 -0.318901E-06 0.205E-03 1.26 5.1 T 8 -161.3509013 -0.658337E-07 0.984E-04 1.26 10.7 T 9 -161.3509013 -0.215746E-08 0.735E-04 1.26 14.3 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.027 sec * total energy : -159.3702343 Eh change -0.1647477E-02 Eh gradient norm : 0.0119309 Eh/α predicted -0.1331537E-02 ( -19.18%) displ. norm : 0.4483980 α lambda -0.1542270E-02 maximum displ.: 0.1348098 α in ANC's #7, #4, #6, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -161.3490279 -0.161349E+03 0.170E-01 1.23 0.0 T 2 -161.3488278 0.200112E-03 0.321E-01 1.25 1.0 T 3 -161.3491430 -0.315209E-03 0.387E-02 1.25 1.0 T 4 -161.3491251 0.178935E-04 0.381E-02 1.24 1.0 T 5 -161.3491462 -0.210123E-04 0.962E-03 1.25 1.1 T 6 -161.3491469 -0.773371E-06 0.395E-03 1.25 2.7 T 7 -161.3491472 -0.308778E-06 0.194E-03 1.25 5.4 T 8 -161.3491473 -0.519521E-07 0.990E-04 1.25 10.6 T 9 -161.3491473 -0.335058E-08 0.585E-04 1.25 18.0 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.027 sec * total energy : -159.3713229 Eh change -0.1088631E-02 Eh gradient norm : 0.0083605 Eh/α predicted -0.9261820E-03 ( -14.92%) displ. norm : 0.4130750 α lambda -0.8725699E-03 maximum displ.: 0.1463003 α in ANC's #6, #4, #7, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -161.3456650 -0.161346E+03 0.122E-01 1.23 0.0 T 2 -161.3455659 0.990763E-04 0.225E-01 1.23 1.0 T 3 -161.3457151 -0.149227E-03 0.323E-02 1.24 1.0 T 4 -161.3457111 0.402794E-05 0.307E-02 1.23 1.0 T 5 -161.3457163 -0.519722E-05 0.647E-03 1.23 1.6 T 6 -161.3457168 -0.492409E-06 0.320E-03 1.23 3.3 T 7 -161.3457168 -0.733409E-07 0.141E-03 1.23 7.5 T 8 -161.3457169 -0.982575E-08 0.773E-04 1.23 13.6 T 9 -161.3457169 -0.321288E-08 0.461E-04 1.23 22.9 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.027 sec * total energy : -159.3719732 Eh change -0.6503178E-03 Eh gradient norm : 0.0074841 Eh/α predicted -0.5107282E-03 ( -21.46%) displ. norm : 0.4356675 α lambda -0.7085310E-03 maximum displ.: 0.1717993 α in ANC's #6, #4, #13, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -161.3445378 -0.161345E+03 0.883E-02 1.23 0.0 T 2 -161.3444843 0.534065E-04 0.149E-01 1.21 1.0 T 3 -161.3445666 -0.822563E-04 0.318E-02 1.22 1.0 T 4 -161.3445609 0.570131E-05 0.262E-02 1.23 1.0 T 5 -161.3445676 -0.668082E-05 0.546E-03 1.22 1.9 T 6 -161.3445681 -0.568079E-06 0.268E-03 1.22 3.9 T 7 -161.3445682 -0.282871E-07 0.139E-03 1.22 7.6 T 8 -161.3445682 -0.564228E-08 0.711E-04 1.22 14.8 T 9 -161.3445682 -0.433883E-08 0.446E-04 1.22 23.6 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.026 sec * total energy : -159.3725195 Eh change -0.5462556E-03 Eh gradient norm : 0.0073225 Eh/α predicted -0.4215081E-03 ( -22.84%) displ. norm : 0.4593665 α lambda -0.6402401E-03 maximum displ.: 0.1954083 α in ANC's #6, #4, #13, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -161.3457052 -0.161346E+03 0.680E-02 1.23 0.0 T 2 -161.3456815 0.236796E-04 0.720E-02 1.21 1.0 T 3 -161.3457275 -0.459745E-04 0.424E-02 1.22 1.0 T 4 -161.3457145 0.129551E-04 0.263E-02 1.23 1.0 T 5 -161.3457329 -0.183665E-04 0.541E-03 1.22 1.9 T 6 -161.3457334 -0.562878E-06 0.270E-03 1.22 3.9 T 7 -161.3457335 -0.318115E-07 0.113E-03 1.22 9.4 T 8 -161.3457335 -0.150783E-08 0.700E-04 1.22 15.0 T 9 -161.3457335 -0.483359E-08 0.398E-04 1.22 26.5 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.027 sec * total energy : -159.3730139 Eh change -0.4943725E-03 Eh gradient norm : 0.0070888 Eh/α predicted -0.3876736E-03 ( -21.58%) displ. norm : 0.4585782 α lambda -0.5361411E-03 maximum displ.: 0.2060858 α in ANC's #6, #4, #9, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -161.3485217 -0.161349E+03 0.680E-02 1.23 0.0 T 2 -161.3485095 0.121725E-04 0.658E-02 1.21 1.0 T 3 -161.3485435 -0.340486E-04 0.397E-02 1.23 1.0 T 4 -161.3485377 0.584287E-05 0.276E-02 1.23 1.0 T 5 -161.3485482 -0.104679E-04 0.499E-03 1.22 2.1 T 6 -161.3485487 -0.563217E-06 0.178E-03 1.22 5.9 T 7 -161.3485487 -0.158706E-07 0.146E-03 1.22 7.2 T 8 -161.3485488 -0.900818E-08 0.650E-04 1.22 16.2 T 9 -161.3485488 -0.536991E-08 0.477E-04 1.22 22.1 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.027 sec * total energy : -159.3734191 Eh change -0.4052461E-03 Eh gradient norm : 0.0056793 Eh/α predicted -0.3244460E-03 ( -19.94%) displ. norm : 0.4336051 α lambda -0.4026756E-03 maximum displ.: 0.2050932 α in ANC's #6, #4, #9, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -161.3506313 -0.161351E+03 0.677E-02 1.23 0.0 T 2 -161.3506194 0.118467E-04 0.788E-02 1.22 1.0 T 3 -161.3506486 -0.291543E-04 0.351E-02 1.23 1.0 T 4 -161.3506410 0.759221E-05 0.265E-02 1.23 1.0 T 5 -161.3506501 -0.909423E-05 0.465E-03 1.23 2.3 T 6 -161.3506505 -0.376251E-06 0.178E-03 1.23 5.9 T 7 -161.3506505 -0.321060E-07 0.124E-03 1.23 8.5 T 8 -161.3506505 -0.186313E-08 0.602E-04 1.23 17.5 T 9 -161.3506505 -0.774463E-08 0.420E-04 1.23 25.1 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.026 sec * total energy : -159.3737282 Eh change -0.3090733E-03 Eh gradient norm : 0.0048691 Eh/α predicted -0.2391964E-03 ( -22.61%) displ. norm : 0.4037204 α lambda -0.3310542E-03 maximum displ.: 0.1991520 α in ANC's #6, #4, #9, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -161.3523030 -0.161352E+03 0.633E-02 1.23 0.0 T 2 -161.3522922 0.108789E-04 0.787E-02 1.22 1.0 T 3 -161.3523147 -0.224902E-04 0.301E-02 1.23 1.0 T 4 -161.3523112 0.349535E-05 0.266E-02 1.23 1.0 T 5 -161.3523158 -0.459981E-05 0.397E-03 1.23 2.7 T 6 -161.3523161 -0.292472E-06 0.140E-03 1.23 7.5 T 7 -161.3523161 -0.168097E-07 0.107E-03 1.23 9.8 T 8 -161.3523161 -0.852191E-08 0.596E-04 1.23 17.7 T 9 -161.3523161 -0.442753E-08 0.403E-04 1.23 26.1 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.027 sec * total energy : -159.3739938 Eh change -0.2656489E-03 Eh gradient norm : 0.0041201 Eh/α predicted -0.1925075E-03 ( -27.53%) displ. norm : 0.4323528 α lambda -0.3272652E-03 maximum displ.: 0.2145727 α in ANC's #6, #4, #9, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -161.3521914 -0.161352E+03 0.645E-02 1.23 0.0 T 2 -161.3521847 0.675824E-05 0.683E-02 1.23 1.0 T 3 -161.3522001 -0.154479E-04 0.337E-02 1.23 1.0 T 4 -161.3521985 0.163527E-05 0.259E-02 1.23 1.0 T 5 -161.3522021 -0.358808E-05 0.410E-03 1.23 2.6 T 6 -161.3522023 -0.230053E-06 0.153E-03 1.23 6.9 T 7 -161.3522023 -0.202268E-07 0.101E-03 1.23 10.5 T 8 -161.3522023 -0.327512E-08 0.593E-04 1.23 17.8 T 9 -161.3522023 -0.405055E-08 0.417E-04 1.23 25.3 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.026 sec * total energy : -159.3742594 Eh change -0.2655557E-03 Eh gradient norm : 0.0046426 Eh/α predicted -0.1942241E-03 ( -26.86%) displ. norm : 0.4672774 α lambda -0.3265749E-03 maximum displ.: 0.2283274 α in ANC's #6, #4, #9, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -161.3518378 -0.161352E+03 0.685E-02 1.23 0.0 T 2 -161.3518331 0.475986E-05 0.631E-02 1.23 1.0 T 3 -161.3518442 -0.111572E-04 0.370E-02 1.23 1.0 T 4 -161.3518449 -0.724570E-06 0.172E-02 1.23 1.0 T 5 -161.3518471 -0.218191E-05 0.381E-03 1.23 2.8 T 6 -161.3518473 -0.168179E-06 0.172E-03 1.23 6.1 T 7 -161.3518473 -0.105870E-07 0.103E-03 1.23 10.2 T 8 -161.3518473 -0.534266E-08 0.548E-04 1.23 19.2 T 9 -161.3518473 -0.205023E-08 0.424E-04 1.23 24.8 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.026 sec * total energy : -159.3745182 Eh change -0.2587961E-03 Eh gradient norm : 0.0048459 Eh/α predicted -0.1989461E-03 ( -23.13%) displ. norm : 0.5075238 α lambda -0.3008301E-03 maximum displ.: 0.2507150 α in ANC's #4, #6, #9, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -161.3495576 -0.161350E+03 0.778E-02 1.23 0.0 T 2 -161.3495538 0.385832E-05 0.698E-02 1.22 1.0 T 3 -161.3495648 -0.110166E-04 0.469E-02 1.22 1.0 T 4 -161.3495656 -0.816155E-06 0.286E-02 1.22 1.0 T 5 -161.3495694 -0.383513E-05 0.391E-03 1.22 2.7 T 6 -161.3495697 -0.236770E-06 0.228E-03 1.22 4.6 T 7 -161.3495697 -0.256630E-07 0.116E-03 1.22 9.1 T 8 -161.3495697 -0.970323E-08 0.615E-04 1.22 17.1 T 9 -161.3495697 -0.176561E-08 0.499E-04 1.22 21.1 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.026 sec * total energy : -159.3747417 Eh change -0.2234785E-03 Eh gradient norm : 0.0073167 Eh/α predicted -0.1891615E-03 ( -15.36%) displ. norm : 0.4681609 α lambda -0.2888113E-03 maximum displ.: 0.2296513 α in ANC's #4, #6, #9, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -161.3501594 -0.161350E+03 0.737E-02 1.22 0.0 T 2 -161.3501527 0.663988E-05 0.744E-02 1.21 1.0 T 3 -161.3501682 -0.155235E-04 0.444E-02 1.22 1.0 T 4 -161.3501671 0.111852E-05 0.284E-02 1.22 1.0 T 5 -161.3501720 -0.488601E-05 0.403E-03 1.22 2.6 T 6 -161.3501723 -0.248703E-06 0.236E-03 1.22 4.5 T 7 -161.3501723 -0.224366E-07 0.126E-03 1.22 8.4 T 8 -161.3501723 -0.103480E-07 0.613E-04 1.22 17.2 T 9 -161.3501723 -0.165448E-08 0.442E-04 1.22 23.8 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.027 sec * total energy : -159.3749258 Eh change -0.1841619E-03 Eh gradient norm : 0.0057390 Eh/α predicted -0.1760583E-03 ( -4.40%) displ. norm : 0.3895970 α lambda -0.2243219E-03 maximum displ.: 0.2008881 α in ANC's #4, #6, #9, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -161.3499800 -0.161350E+03 0.676E-02 1.22 0.0 T 2 -161.3499720 0.796815E-05 0.730E-02 1.21 1.0 T 3 -161.3499887 -0.167089E-04 0.399E-02 1.21 1.0 T 4 -161.3499878 0.913832E-06 0.235E-02 1.22 1.0 T 5 -161.3499919 -0.403793E-05 0.344E-03 1.21 3.1 T 6 -161.3499920 -0.166535E-06 0.242E-03 1.21 4.4 T 7 -161.3499920 -0.273568E-07 0.102E-03 1.21 10.4 T 8 -161.3499921 -0.884219E-08 0.504E-04 1.21 20.9 T 9 -161.3499921 -0.117919E-08 0.388E-04 1.21 27.2 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.027 sec * total energy : -159.3750872 Eh change -0.1613436E-03 Eh gradient norm : 0.0056348 Eh/α predicted -0.1291904E-03 ( -19.93%) displ. norm : 0.3060189 α lambda -0.1993409E-03 maximum displ.: 0.1558861 α in ANC's #4, #8, #6, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -161.3526013 -0.161353E+03 0.556E-02 1.22 0.0 T 2 -161.3525922 0.902999E-05 0.633E-02 1.21 1.0 T 3 -161.3526060 -0.137531E-04 0.317E-02 1.22 1.0 T 4 -161.3526053 0.677190E-06 0.172E-02 1.22 1.0 T 5 -161.3526080 -0.265156E-05 0.240E-03 1.22 4.4 T 6 -161.3526081 -0.109025E-06 0.168E-03 1.22 6.3 T 7 -161.3526081 -0.735761E-08 0.748E-04 1.22 14.1 T 8 -161.3526081 -0.310391E-08 0.314E-04 1.22 33.5 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.027 sec * total energy : -159.3752371 Eh change -0.1499609E-03 Eh gradient norm : 0.0052351 Eh/α predicted -0.1090091E-03 ( -27.31%) displ. norm : 0.3826755 α lambda -0.1827789E-03 maximum displ.: 0.2027649 α in ANC's #4, #8, #6, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -161.3528028 -0.161353E+03 0.644E-02 1.22 0.0 T 2 -161.3527985 0.427005E-05 0.561E-02 1.22 1.0 T 3 -161.3528031 -0.453526E-05 0.444E-02 1.22 1.0 T 4 -161.3528059 -0.279325E-05 0.216E-02 1.22 1.0 T 5 -161.3528088 -0.291595E-05 0.226E-03 1.22 4.7 T 6 -161.3528089 -0.133492E-06 0.167E-03 1.22 6.3 T 7 -161.3528089 -0.434187E-08 0.971E-04 1.22 10.9 T 8 -161.3528089 -0.620543E-08 0.304E-04 1.22 34.6 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.026 sec * total energy : -159.3753785 Eh change -0.1413149E-03 Eh gradient norm : 0.0052441 Eh/α predicted -0.1047736E-03 ( -25.86%) displ. norm : 0.3945938 α lambda -0.1826163E-03 maximum displ.: 0.2069582 α in ANC's #4, #8, #12, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -161.3541954 -0.161354E+03 0.677E-02 1.23 0.0 T 2 -161.3541951 0.338616E-06 0.521E-02 1.23 1.0 T 3 -161.3541943 0.822008E-06 0.495E-02 1.23 1.0 T 4 -161.3541986 -0.435125E-05 0.202E-02 1.23 1.0 T 5 -161.3542009 -0.228833E-05 0.216E-03 1.23 4.9 T 6 -161.3542010 -0.138186E-06 0.144E-03 1.23 7.3 T 7 -161.3542010 -0.728883E-08 0.111E-03 1.23 9.5 T 8 -161.3542010 -0.433599E-08 0.319E-04 1.23 33.0 T 9 -161.3542011 -0.166872E-08 0.207E-04 1.23 50.9 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.026 sec * total energy : -159.3755129 Eh change -0.1344279E-03 Eh gradient norm : 0.0043388 Eh/α predicted -0.1055308E-03 ( -21.50%) displ. norm : 0.4700019 α lambda -0.1732059E-03 maximum displ.: 0.2592630 α in ANC's #4, #8, #12, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -161.3514202 -0.161351E+03 0.783E-02 1.24 0.0 T 2 -161.3514207 -0.511352E-06 0.619E-02 1.24 1.0 T 3 -161.3514219 -0.114051E-05 0.556E-02 1.24 1.0 T 4 -161.3514260 -0.410338E-05 0.244E-02 1.24 1.0 T 5 -161.3514291 -0.311682E-05 0.274E-03 1.24 3.8 T 6 -161.3514293 -0.171038E-06 0.199E-03 1.24 5.3 T 7 -161.3514293 -0.207195E-07 0.116E-03 1.24 9.1 T 8 -161.3514293 -0.431956E-08 0.521E-04 1.24 20.2 T 9 -161.3514293 -0.416208E-08 0.384E-04 1.24 27.4 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.027 sec * total energy : -159.3756260 Eh change -0.1131668E-03 Eh gradient norm : 0.0052683 Eh/α predicted -0.1057351E-03 ( -6.57%) displ. norm : 0.3363802 α lambda -0.1595951E-03 maximum displ.: 0.1773889 α in ANC's #4, #8, #12, ... * RMSD in coord.: 0.6902294 α energy gain -0.2295021E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0055327672065448E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010119 0.010165 0.010349 0.010400 0.010564 0.010591 0.010850 0.011047 0.011231 0.011300 0.011413 Highest eigenvalues 2.172683 2.174267 2.196044 2.282495 2.322447 2.379744 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -161.3540467 -0.161354E+03 0.571E-02 1.25 0.0 T 2 -161.3540478 -0.110705E-05 0.470E-02 1.26 1.0 T 3 -161.3540496 -0.180747E-05 0.399E-02 1.25 1.0 T 4 -161.3540513 -0.171171E-05 0.141E-02 1.25 1.0 T 5 -161.3540530 -0.172669E-05 0.318E-03 1.26 3.3 T 6 -161.3540532 -0.128671E-06 0.151E-03 1.26 7.0 T 7 -161.3540532 -0.158426E-07 0.950E-04 1.26 11.1 T 8 -161.3540532 -0.343348E-08 0.399E-04 1.26 26.4 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.027 sec * total energy : -159.3757294 Eh change -0.1033093E-03 Eh gradient norm : 0.0044294 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0492446 α lambda -0.5310655E-04 maximum displ.: 0.0197266 α in ANC's #6, #3, #4, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -161.3545355 -0.161355E+03 0.126E-02 1.26 0.0 T 2 -161.3545354 0.748691E-07 0.146E-02 1.25 1.0 T 3 -161.3545360 -0.569886E-06 0.691E-03 1.26 1.5 T 4 -161.3545359 0.870631E-07 0.358E-03 1.26 2.9 T 5 -161.3545360 -0.145483E-06 0.108E-03 1.26 9.8 T 6 -161.3545360 -0.983053E-08 0.281E-04 1.26 37.6 T 7 -161.3545360 -0.109529E-08 0.183E-04 1.26 57.7 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.027 sec * total energy : -159.3757765 Eh change -0.4718519E-04 Eh gradient norm : 0.0021120 Eh/α predicted -0.2917649E-04 ( -38.17%) displ. norm : 0.1526037 α lambda -0.1087620E-03 maximum displ.: 0.0671741 α in ANC's #6, #3, #4, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -161.3550034 -0.161355E+03 0.337E-02 1.26 0.0 T 2 -161.3550028 0.619455E-06 0.352E-02 1.25 1.0 T 3 -161.3550056 -0.281133E-05 0.199E-02 1.25 1.0 T 4 -161.3550053 0.289121E-06 0.105E-02 1.26 1.0 T 5 -161.3550061 -0.849895E-06 0.216E-03 1.25 4.9 T 6 -161.3550062 -0.519766E-07 0.709E-04 1.25 14.9 T 7 -161.3550062 -0.851105E-08 0.468E-04 1.25 22.5 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.027 sec * total energy : -159.3758461 Eh change -0.6955838E-04 Eh gradient norm : 0.0030001 Eh/α predicted -0.5564831E-04 ( -20.00%) displ. norm : 0.1213395 α lambda -0.4673767E-04 maximum displ.: 0.0589358 α in ANC's #6, #3, #4, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -161.3548995 -0.161355E+03 0.233E-02 1.25 0.0 T 2 -161.3548995 0.502318E-07 0.194E-02 1.25 1.0 T 3 -161.3548998 -0.309350E-06 0.160E-02 1.25 1.0 T 4 -161.3549001 -0.292137E-06 0.672E-03 1.25 1.6 T 5 -161.3549003 -0.248756E-06 0.114E-03 1.25 9.2 T 6 -161.3549003 -0.197525E-07 0.473E-04 1.25 22.3 T 7 -161.3549003 -0.162365E-08 0.312E-04 1.25 33.7 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.027 sec * total energy : -159.3758842 Eh change -0.3812108E-04 Eh gradient norm : 0.0034894 Eh/α predicted -0.2371627E-04 ( -37.79%) displ. norm : 0.2076426 α lambda -0.7641003E-04 maximum displ.: 0.1029425 α in ANC's #6, #3, #4, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -161.3546271 -0.161355E+03 0.363E-02 1.25 0.0 T 2 -161.3546275 -0.333002E-06 0.263E-02 1.25 1.0 T 3 -161.3546265 0.100386E-05 0.277E-02 1.25 1.0 T 4 -161.3546283 -0.181774E-05 0.836E-03 1.25 1.3 T 5 -161.3546288 -0.480142E-06 0.170E-03 1.25 6.2 T 6 -161.3546288 -0.351931E-07 0.612E-04 1.25 17.2 T 7 -161.3546288 -0.258458E-08 0.476E-04 1.25 22.2 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.027 sec * total energy : -159.3759469 Eh change -0.6272613E-04 Eh gradient norm : 0.0029656 Eh/α predicted -0.3985389E-04 ( -36.46%) displ. norm : 0.2867180 α lambda -0.9511953E-04 maximum displ.: 0.1458246 α in ANC's #6, #4, #3, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -161.3542516 -0.161354E+03 0.462E-02 1.25 0.0 T 2 -161.3542526 -0.996589E-06 0.306E-02 1.25 1.0 T 3 -161.3542477 0.488840E-05 0.398E-02 1.25 1.0 T 4 -161.3542534 -0.563774E-05 0.638E-03 1.25 1.7 T 5 -161.3542540 -0.632921E-06 0.197E-03 1.25 5.4 T 6 -161.3542540 -0.229862E-07 0.809E-04 1.25 13.0 T 7 -161.3542540 -0.360598E-08 0.682E-04 1.25 15.5 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.027 sec * total energy : -159.3760239 Eh change -0.7691392E-04 Eh gradient norm : 0.0025500 Eh/α predicted -0.5147781E-04 ( -33.07%) displ. norm : 0.3202247 α lambda -0.9652400E-04 maximum displ.: 0.1647563 α in ANC's #6, #4, #3, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -161.3540913 -0.161354E+03 0.482E-02 1.25 0.0 T 2 -161.3540924 -0.108987E-05 0.304E-02 1.25 1.0 T 3 -161.3540852 0.719904E-05 0.412E-02 1.25 1.0 T 4 -161.3540929 -0.766617E-05 0.404E-03 1.25 2.6 T 5 -161.3540935 -0.647249E-06 0.226E-03 1.25 4.7 T 6 -161.3540936 -0.303569E-07 0.808E-04 1.25 13.0 T 7 -161.3540936 -0.240459E-08 0.632E-04 1.25 16.7 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.027 sec * total energy : -159.3761037 Eh change -0.7980756E-04 Eh gradient norm : 0.0030484 Eh/α predicted -0.5321298E-04 ( -33.32%) displ. norm : 0.3596745 α lambda -0.1108807E-03 maximum displ.: 0.1847121 α in ANC's #6, #4, #3, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -161.3543022 -0.161354E+03 0.517E-02 1.25 0.0 T 2 -161.3543029 -0.709265E-06 0.337E-02 1.26 1.0 T 3 -161.3542976 0.538677E-05 0.415E-02 1.25 1.0 T 4 -161.3543039 -0.629683E-05 0.804E-03 1.26 1.3 T 5 -161.3543046 -0.701326E-06 0.189E-03 1.26 5.6 T 6 -161.3543046 -0.593795E-07 0.762E-04 1.26 13.8 T 7 -161.3543046 -0.355115E-08 0.688E-04 1.26 15.3 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.027 sec * total energy : -159.3761968 Eh change -0.9317966E-04 Eh gradient norm : 0.0035559 Eh/α predicted -0.6261220E-04 ( -32.80%) displ. norm : 0.4500826 α lambda -0.1364313E-03 maximum displ.: 0.2267403 α in ANC's #6, #4, #3, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -161.3543102 -0.161354E+03 0.646E-02 1.26 0.0 T 2 -161.3543095 0.685736E-06 0.474E-02 1.26 1.0 T 3 -161.3543069 0.262197E-05 0.503E-02 1.26 1.0 T 4 -161.3543120 -0.517185E-05 0.169E-02 1.26 1.0 T 5 -161.3543136 -0.155108E-05 0.171E-03 1.26 6.1 T 6 -161.3543137 -0.982838E-07 0.122E-03 1.26 8.6 T 7 -161.3543137 -0.438973E-08 0.877E-04 1.26 12.0 T 8 -161.3543137 -0.450541E-08 0.378E-04 1.26 27.9 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.027 sec * total energy : -159.3763118 Eh change -0.1149781E-03 Eh gradient norm : 0.0036598 Eh/α predicted -0.8203559E-04 ( -28.65%) displ. norm : 0.5088740 α lambda -0.1503965E-03 maximum displ.: 0.2469615 α in ANC's #6, #4, #3, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -161.3542963 -0.161354E+03 0.744E-02 1.26 0.0 T 2 -161.3542926 0.366122E-05 0.632E-02 1.27 1.0 T 3 -161.3542952 -0.253454E-05 0.534E-02 1.26 1.0 T 4 -161.3542986 -0.347959E-05 0.208E-02 1.26 1.0 T 5 -161.3543009 -0.231108E-05 0.185E-03 1.26 5.7 T 6 -161.3543010 -0.888607E-07 0.161E-03 1.26 6.5 T 7 -161.3543010 -0.604365E-08 0.827E-04 1.26 12.7 T 8 -161.3543010 -0.589230E-08 0.392E-04 1.26 26.9 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.027 sec * total energy : -159.3764384 Eh change -0.1265728E-03 Eh gradient norm : 0.0033365 Eh/α predicted -0.9467595E-04 ( -25.20%) displ. norm : 0.5478499 α lambda -0.1515058E-03 maximum displ.: 0.2637505 α in ANC's #4, #6, #3, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -161.3538238 -0.161354E+03 0.819E-02 1.27 0.0 T 2 -161.3538175 0.629338E-05 0.760E-02 1.27 1.0 T 3 -161.3538242 -0.667295E-05 0.557E-02 1.27 1.0 T 4 -161.3538272 -0.306854E-05 0.189E-02 1.27 1.0 T 5 -161.3538296 -0.237954E-05 0.215E-03 1.27 4.9 T 6 -161.3538297 -0.958182E-07 0.181E-03 1.27 5.8 T 7 -161.3538297 -0.619445E-08 0.838E-04 1.27 12.6 T 8 -161.3538297 -0.644198E-08 0.321E-04 1.27 32.8 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.027 sec * total energy : -159.3765676 Eh change -0.1292160E-03 Eh gradient norm : 0.0032358 Eh/α predicted -0.9848952E-04 ( -23.78%) displ. norm : 0.5306341 α lambda -0.1559866E-03 maximum displ.: 0.2614428 α in ANC's #4, #3, #1, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -161.3552992 -0.161355E+03 0.804E-02 1.27 0.0 T 2 -161.3552920 0.723840E-05 0.802E-02 1.27 1.0 T 3 -161.3553018 -0.975743E-05 0.516E-02 1.27 1.0 T 4 -161.3553036 -0.184872E-05 0.146E-02 1.27 1.0 T 5 -161.3553059 -0.230233E-05 0.287E-03 1.27 3.7 T 6 -161.3553060 -0.120868E-06 0.165E-03 1.27 6.4 T 7 -161.3553060 -0.497300E-08 0.891E-04 1.27 11.8 T 8 -161.3553060 -0.515132E-08 0.360E-04 1.27 29.3 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.027 sec * total energy : -159.3766925 Eh change -0.1248979E-03 Eh gradient norm : 0.0032920 Eh/α predicted -0.9995338E-04 ( -19.97%) displ. norm : 0.6511372 α lambda -0.1678378E-03 maximum displ.: 0.3220541 α in ANC's #4, #3, #1, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -161.3519162 -0.161352E+03 0.984E-02 1.27 0.0 T 2 -161.3519110 0.517535E-05 0.890E-02 1.27 1.0 T 3 -161.3519179 -0.687979E-05 0.690E-02 1.27 1.0 T 4 -161.3519231 -0.522070E-05 0.132E-02 1.27 1.0 T 5 -161.3519260 -0.291213E-05 0.446E-03 1.27 2.4 T 6 -161.3519262 -0.163287E-06 0.172E-03 1.27 6.1 T 7 -161.3519262 -0.233228E-07 0.116E-03 1.27 9.1 T 8 -161.3519262 -0.544091E-08 0.560E-04 1.27 18.8 T 9 -161.3519262 -0.163223E-08 0.348E-04 1.27 30.3 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.026 sec * total energy : -159.3768039 Eh change -0.1114082E-03 Eh gradient norm : 0.0060638 Eh/α predicted -0.1195021E-03 ( 7.27%) displ. norm : 0.3919108 α lambda -0.1546981E-03 maximum displ.: 0.2003861 α in ANC's #4, #3, #1, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -161.3557003 -0.161356E+03 0.576E-02 1.27 0.0 T 2 -161.3556994 0.951537E-06 0.523E-02 1.27 1.0 T 3 -161.3557027 -0.333343E-05 0.390E-02 1.27 1.0 T 4 -161.3557033 -0.542683E-06 0.112E-02 1.27 1.0 T 5 -161.3557052 -0.191919E-05 0.334E-03 1.27 3.2 T 6 -161.3557053 -0.142643E-06 0.886E-04 1.27 11.9 T 7 -161.3557053 -0.980819E-08 0.773E-04 1.27 13.6 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.027 sec * total energy : -159.3769210 Eh change -0.1170500E-03 Eh gradient norm : 0.0040341 Eh/α predicted -0.8923148E-04 ( -23.77%) displ. norm : 0.4743109 α lambda -0.1396612E-03 maximum displ.: 0.2458312 α in ANC's #4, #3, #1, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -161.3568394 -0.161357E+03 0.649E-02 1.28 0.0 T 2 -161.3568399 -0.515317E-06 0.493E-02 1.27 1.0 T 3 -161.3568389 0.104545E-05 0.493E-02 1.28 1.0 T 4 -161.3568427 -0.379576E-05 0.123E-02 1.28 1.0 T 5 -161.3568443 -0.161875E-05 0.341E-03 1.27 3.1 T 6 -161.3568444 -0.128318E-06 0.968E-04 1.27 10.9 T 7 -161.3568444 -0.967347E-08 0.873E-04 1.27 12.1 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.027 sec * total energy : -159.3770403 Eh change -0.1193748E-03 Eh gradient norm : 0.0032437 Eh/α predicted -0.8554030E-04 ( -28.34%) displ. norm : 0.6032074 α lambda -0.1935754E-03 maximum displ.: 0.3168010 α in ANC's #3, #4, #1, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -161.3580662 -0.161358E+03 0.806E-02 1.28 0.0 T 2 -161.3580683 -0.205944E-05 0.566E-02 1.28 1.0 T 3 -161.3580624 0.587303E-05 0.601E-02 1.28 1.0 T 4 -161.3580721 -0.967332E-05 0.140E-02 1.28 1.0 T 5 -161.3580751 -0.297219E-05 0.450E-03 1.28 2.3 T 6 -161.3580753 -0.200066E-06 0.115E-03 1.28 9.2 T 7 -161.3580753 -0.747897E-08 0.884E-04 1.28 11.9 T 8 -161.3580753 -0.130896E-07 0.538E-04 1.28 19.6 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.027 sec * total energy : -159.3772007 Eh change -0.1603687E-03 Eh gradient norm : 0.0033205 Eh/α predicted -0.1320046E-03 ( -17.69%) displ. norm : 0.5720507 α lambda -0.1814733E-03 maximum displ.: 0.3035234 α in ANC's #3, #4, #1, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -161.3575245 -0.161358E+03 0.731E-02 1.29 0.0 T 2 -161.3575260 -0.153141E-05 0.500E-02 1.28 1.0 T 3 -161.3575186 0.742212E-05 0.539E-02 1.29 1.0 T 4 -161.3575296 -0.110210E-04 0.124E-02 1.29 1.0 T 5 -161.3575325 -0.286735E-05 0.402E-03 1.28 2.6 T 6 -161.3575328 -0.258914E-06 0.122E-03 1.29 8.6 T 7 -161.3575328 0.155921E-09 0.106E-03 1.29 10.0 T 8 -161.3575328 -0.171630E-07 0.504E-04 1.29 20.9 T 9 -161.3575328 -0.179284E-09 0.288E-04 1.29 36.6 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.027 sec * total energy : -159.3773512 Eh change -0.1504719E-03 Eh gradient norm : 0.0039767 Eh/α predicted -0.1204345E-03 ( -19.96%) displ. norm : 0.5668432 α lambda -0.1769391E-03 maximum displ.: 0.3017085 α in ANC's #3, #4, #1, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -161.3569373 -0.161357E+03 0.707E-02 1.29 0.0 T 2 -161.3569384 -0.106246E-05 0.475E-02 1.29 1.0 T 3 -161.3569307 0.771946E-05 0.499E-02 1.30 1.0 T 4 -161.3569432 -0.125154E-04 0.127E-02 1.29 1.0 T 5 -161.3569455 -0.236263E-05 0.359E-03 1.29 2.9 T 6 -161.3569458 -0.205401E-06 0.117E-03 1.29 9.0 T 7 -161.3569458 -0.265385E-08 0.980E-04 1.29 10.8 T 8 -161.3569458 -0.122317E-07 0.397E-04 1.29 26.5 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.027 sec * total energy : -159.3775038 Eh change -0.1525726E-03 Eh gradient norm : 0.0038438 Eh/α predicted -0.1168950E-03 ( -23.38%) displ. norm : 0.6137491 α lambda -0.2024010E-03 maximum displ.: 0.3234312 α in ANC's #3, #4, #1, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -161.3568199 -0.161357E+03 0.735E-02 1.30 0.0 T 2 -161.3568188 0.109696E-05 0.537E-02 1.29 1.0 T 3 -161.3568179 0.942218E-06 0.529E-02 1.30 1.0 T 4 -161.3568252 -0.738075E-05 0.232E-02 1.30 1.0 T 5 -161.3568295 -0.427218E-05 0.321E-03 1.30 3.3 T 6 -161.3568298 -0.266079E-06 0.129E-03 1.30 8.2 T 7 -161.3568298 -0.122928E-07 0.985E-04 1.30 10.7 T 8 -161.3568298 -0.914829E-08 0.393E-04 1.30 26.8 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.026 sec * total energy : -159.3776828 Eh change -0.1790442E-03 Eh gradient norm : 0.0037524 Eh/α predicted -0.1393205E-03 ( -22.19%) displ. norm : 0.6585638 α lambda -0.2340968E-03 maximum displ.: 0.3421715 α in ANC's #3, #4, #1, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -161.3560848 -0.161356E+03 0.792E-02 1.30 0.0 T 2 -161.3560792 0.562387E-05 0.699E-02 1.29 1.0 T 3 -161.3560892 -0.100468E-04 0.540E-02 1.30 1.0 T 4 -161.3560893 -0.600668E-07 0.280E-02 1.30 1.0 T 5 -161.3560958 -0.650626E-05 0.308E-03 1.30 3.4 T 6 -161.3560961 -0.296329E-06 0.149E-03 1.30 7.1 T 7 -161.3560961 -0.180687E-07 0.950E-04 1.30 11.1 T 8 -161.3560961 -0.592090E-08 0.370E-04 1.30 28.5 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.027 sec * total energy : -159.3778911 Eh change -0.2082851E-03 Eh gradient norm : 0.0035188 Eh/α predicted -0.1678140E-03 ( -19.43%) displ. norm : 0.6583316 α lambda -0.2738864E-03 maximum displ.: 0.3234339 α in ANC's #3, #4, #2, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -161.3604998 -0.161360E+03 0.784E-02 1.30 0.0 T 2 -161.3604889 0.108818E-04 0.815E-02 1.29 1.0 T 3 -161.3605092 -0.203257E-04 0.472E-02 1.30 1.0 T 4 -161.3605063 0.294657E-05 0.293E-02 1.30 1.0 T 5 -161.3605131 -0.683857E-05 0.340E-03 1.30 3.1 T 6 -161.3605134 -0.321863E-06 0.182E-03 1.30 5.8 T 7 -161.3605134 -0.192405E-07 0.999E-04 1.30 10.5 T 8 -161.3605134 -0.621060E-08 0.547E-04 1.30 19.3 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.027 sec * total energy : -159.3781044 Eh change -0.2133394E-03 Eh gradient norm : 0.0051200 Eh/α predicted -0.1962925E-03 ( -7.99%) displ. norm : 0.7592157 α lambda -0.2652894E-03 maximum displ.: 0.3879061 α in ANC's #3, #4, #1, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -161.3544055 -0.161354E+03 0.939E-02 1.29 0.0 T 2 -161.3543952 0.102928E-04 0.941E-02 1.29 1.0 T 3 -161.3544128 -0.175980E-04 0.596E-02 1.29 1.0 T 4 -161.3544130 -0.217837E-06 0.258E-02 1.29 1.0 T 5 -161.3544187 -0.563137E-05 0.385E-03 1.29 2.7 T 6 -161.3544191 -0.406010E-06 0.159E-03 1.29 6.6 T 7 -161.3544191 -0.162888E-07 0.105E-03 1.29 10.0 T 8 -161.3544191 -0.566365E-08 0.508E-04 1.29 20.8 T 9 -161.3544191 -0.224276E-08 0.444E-04 1.29 23.7 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.027 sec * total energy : -159.3783020 Eh change -0.1975901E-03 Eh gradient norm : 0.0057498 Eh/α predicted -0.2091014E-03 ( 5.83%) displ. norm : 0.6199038 α lambda -0.2132299E-03 maximum displ.: 0.3064140 α in ANC's #3, #4, #2, ... * RMSD in coord.: 0.9845544 α energy gain -0.2675971E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0007979165666382E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010087 0.010197 0.010300 0.010360 0.010555 0.010710 0.010873 0.011041 0.011155 0.011301 0.011539 Highest eigenvalues 2.170622 2.172144 2.188711 2.284570 2.324270 2.382246 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -161.3564413 -0.161356E+03 0.687E-02 1.29 0.0 T 2 -161.3564360 0.525490E-05 0.683E-02 1.28 1.0 T 3 -161.3564458 -0.978238E-05 0.438E-02 1.29 1.0 T 4 -161.3564460 -0.216284E-06 0.181E-02 1.29 1.0 T 5 -161.3564492 -0.315459E-05 0.334E-03 1.29 3.2 T 6 -161.3564494 -0.233551E-06 0.133E-03 1.29 7.9 T 7 -161.3564494 -0.113054E-07 0.962E-04 1.29 11.0 T 8 -161.3564494 -0.455356E-08 0.491E-04 1.29 21.5 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.027 sec * total energy : -159.3784800 Eh change -0.1779941E-03 Eh gradient norm : 0.0050725 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0506524 α lambda -0.7465549E-04 maximum displ.: 0.0186947 α in ANC's #2, #1, #8, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -161.3597343 -0.161360E+03 0.146E-02 1.29 0.0 T 2 -161.3597344 -0.167653E-06 0.123E-02 1.29 1.0 T 3 -161.3597346 -0.155828E-06 0.110E-02 1.29 1.0 T 4 -161.3597347 -0.910632E-07 0.343E-03 1.29 3.1 T 5 -161.3597349 -0.183253E-06 0.124E-03 1.29 8.5 T 6 -161.3597349 -0.125249E-07 0.297E-04 1.29 35.5 T 7 -161.3597349 -0.125095E-08 0.220E-04 1.29 47.8 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.027 sec * total energy : -159.3785394 Eh change -0.5936237E-04 Eh gradient norm : 0.0022981 Eh/α predicted -0.3864301E-04 ( -34.90%) displ. norm : 0.1110546 α lambda -0.8390570E-04 maximum displ.: 0.0461835 α in ANC's #2, #1, #8, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -161.3624449 -0.161362E+03 0.264E-02 1.29 0.0 T 2 -161.3624451 -0.190744E-06 0.218E-02 1.29 1.0 T 3 -161.3624455 -0.425718E-06 0.199E-02 1.29 1.0 T 4 -161.3624459 -0.425837E-06 0.696E-03 1.28 1.5 T 5 -161.3624465 -0.579455E-06 0.199E-03 1.29 5.3 T 6 -161.3624465 -0.374204E-07 0.516E-04 1.29 20.4 T 7 -161.3624465 -0.360086E-08 0.396E-04 1.29 26.6 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.027 sec * total energy : -159.3785941 Eh change -0.5474421E-04 Eh gradient norm : 0.0019308 Eh/α predicted -0.4247043E-04 ( -22.42%) displ. norm : 0.1452644 α lambda -0.3710955E-04 maximum displ.: 0.0679554 α in ANC's #2, #1, #8, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -161.3623097 -0.161362E+03 0.292E-02 1.28 0.0 T 2 -161.3623100 -0.313782E-06 0.203E-02 1.29 1.0 T 3 -161.3623087 0.133486E-05 0.234E-02 1.28 1.0 T 4 -161.3623106 -0.195897E-05 0.654E-03 1.28 1.6 T 5 -161.3623111 -0.451812E-06 0.191E-03 1.28 5.5 T 6 -161.3623111 -0.338160E-07 0.486E-04 1.28 21.7 T 7 -161.3623111 -0.142370E-08 0.407E-04 1.28 25.9 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.027 sec * total energy : -159.3786327 Eh change -0.3855492E-04 Eh gradient norm : 0.0030171 Eh/α predicted -0.1883117E-04 ( -51.16%) displ. norm : 0.1124276 α lambda -0.4025782E-04 maximum displ.: 0.0557451 α in ANC's #2, #1, #8, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -161.3611660 -0.161361E+03 0.194E-02 1.28 0.0 T 2 -161.3611661 -0.154013E-06 0.128E-02 1.28 1.0 T 3 -161.3611655 0.629535E-06 0.158E-02 1.28 1.0 T 4 -161.3611663 -0.766868E-06 0.331E-03 1.28 3.2 T 5 -161.3611664 -0.158546E-06 0.880E-04 1.28 12.0 T 6 -161.3611665 -0.119793E-07 0.340E-04 1.28 31.0 T SCC iter. ... 0 min, 0.049 sec gradient ... 0 min, 0.026 sec * total energy : -159.3786673 Eh change -0.3462562E-04 Eh gradient norm : 0.0023352 Eh/α predicted -0.2038376E-04 ( -41.13%) displ. norm : 0.2612161 α lambda -0.8300106E-04 maximum displ.: 0.1303989 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -161.3586878 -0.161359E+03 0.435E-02 1.28 0.0 T 2 -161.3586881 -0.255097E-06 0.312E-02 1.28 1.0 T 3 -161.3586866 0.145781E-05 0.351E-02 1.28 1.0 T 4 -161.3586890 -0.233576E-05 0.860E-03 1.28 1.2 T 5 -161.3586900 -0.994761E-06 0.160E-03 1.28 6.6 T 6 -161.3586900 -0.510631E-07 0.732E-04 1.28 14.4 T 7 -161.3586900 -0.200870E-08 0.689E-04 1.28 15.3 T SCC iter. ... 0 min, 0.055 sec gradient ... 0 min, 0.027 sec * total energy : -159.3787290 Eh change -0.6171059E-04 Eh gradient norm : 0.0020085 Eh/α predicted -0.4433256E-04 ( -28.16%) displ. norm : 0.2564733 α lambda -0.6001769E-04 maximum displ.: 0.1313413 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -161.3576596 -0.161358E+03 0.406E-02 1.28 0.0 T 2 -161.3576596 -0.681283E-07 0.301E-02 1.28 1.0 T 3 -161.3576590 0.664036E-06 0.316E-02 1.28 1.0 T 4 -161.3576606 -0.159367E-05 0.841E-03 1.28 1.3 T 5 -161.3576615 -0.977089E-06 0.156E-03 1.28 6.8 T 6 -161.3576616 -0.459960E-07 0.746E-04 1.28 14.1 T 7 -161.3576616 -0.227763E-08 0.650E-04 1.28 16.2 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.027 sec * total energy : -159.3787769 Eh change -0.4787528E-04 Eh gradient norm : 0.0027269 Eh/α predicted -0.3198421E-04 ( -33.19%) displ. norm : 0.2721920 α lambda -0.6630814E-04 maximum displ.: 0.1427432 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -161.3578354 -0.161358E+03 0.418E-02 1.28 0.0 T 2 -161.3578354 -0.248408E-07 0.319E-02 1.28 1.0 T 3 -161.3578352 0.240510E-06 0.316E-02 1.28 1.0 T 4 -161.3578365 -0.138567E-05 0.901E-03 1.28 1.2 T 5 -161.3578375 -0.972855E-06 0.170E-03 1.28 6.2 T 6 -161.3578376 -0.454589E-07 0.842E-04 1.28 12.5 T 7 -161.3578376 -0.285246E-08 0.628E-04 1.28 16.8 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.027 sec * total energy : -159.3788328 Eh change -0.5596379E-04 Eh gradient norm : 0.0029451 Eh/α predicted -0.3561447E-04 ( -36.36%) displ. norm : 0.3336675 α lambda -0.8524926E-04 maximum displ.: 0.1790234 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -161.3590473 -0.161359E+03 0.496E-02 1.28 0.0 T 2 -161.3590478 -0.451859E-06 0.374E-02 1.28 1.0 T 3 -161.3590472 0.572241E-06 0.378E-02 1.28 1.0 T 4 -161.3590493 -0.210680E-05 0.988E-03 1.28 1.1 T 5 -161.3590505 -0.116932E-05 0.236E-03 1.28 4.5 T 6 -161.3590505 -0.634044E-07 0.102E-03 1.28 10.3 T 7 -161.3590506 -0.402181E-08 0.754E-04 1.28 14.0 T 8 -161.3590506 -0.161404E-08 0.239E-04 1.28 44.0 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.027 sec * total energy : -159.3789012 Eh change -0.6834152E-04 Eh gradient norm : 0.0024020 Eh/α predicted -0.4737273E-04 ( -30.68%) displ. norm : 0.3323942 α lambda -0.7107615E-04 maximum displ.: 0.1843030 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -161.3601187 -0.161360E+03 0.473E-02 1.28 0.0 T 2 -161.3601195 -0.845660E-06 0.343E-02 1.28 1.0 T 3 -161.3601183 0.125502E-05 0.375E-02 1.28 1.0 T 4 -161.3601206 -0.235312E-05 0.805E-03 1.28 1.3 T 5 -161.3601214 -0.833450E-06 0.256E-03 1.28 4.1 T 6 -161.3601215 -0.547881E-07 0.902E-04 1.28 11.7 T 7 -161.3601215 -0.329123E-08 0.735E-04 1.28 14.3 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.027 sec * total energy : -159.3789575 Eh change -0.5634418E-04 Eh gradient norm : 0.0019137 Eh/α predicted -0.3946541E-04 ( -29.96%) displ. norm : 0.4167768 α lambda -0.5502673E-04 maximum displ.: 0.2398475 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -161.3613844 -0.161361E+03 0.552E-02 1.28 0.0 T 2 -161.3613861 -0.169056E-05 0.382E-02 1.28 1.0 T 3 -161.3613832 0.292674E-05 0.469E-02 1.28 1.0 T 4 -161.3613871 -0.394086E-05 0.695E-03 1.28 1.5 T 5 -161.3613881 -0.954150E-06 0.321E-03 1.28 3.3 T 6 -161.3613881 -0.510365E-07 0.925E-04 1.28 11.4 T 7 -161.3613881 -0.583756E-08 0.847E-04 1.28 12.4 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.027 sec * total energy : -159.3790222 Eh change -0.6466028E-04 Eh gradient norm : 0.0019588 Eh/α predicted -0.2963783E-04 ( -54.16%) displ. norm : 0.3610101 α lambda -0.5230531E-04 maximum displ.: 0.2134244 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -161.3613595 -0.161361E+03 0.460E-02 1.28 0.0 T 2 -161.3613605 -0.100817E-05 0.301E-02 1.28 1.0 T 3 -161.3613565 0.397513E-05 0.408E-02 1.28 1.0 T 4 -161.3613610 -0.445824E-05 0.423E-03 1.28 2.5 T 5 -161.3613618 -0.769811E-06 0.165E-03 1.28 6.4 T 6 -161.3613618 -0.310054E-07 0.717E-04 1.28 14.7 T 7 -161.3613618 -0.448921E-08 0.373E-04 1.28 28.2 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.027 sec * total energy : -159.3790921 Eh change -0.6990791E-04 Eh gradient norm : 0.0023300 Eh/α predicted -0.2767244E-04 ( -60.42%) displ. norm : 0.3218438 α lambda -0.8590068E-04 maximum displ.: 0.1921563 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -161.3617543 -0.161362E+03 0.392E-02 1.28 0.0 T 2 -161.3617545 -0.250529E-06 0.271E-02 1.28 1.0 T 3 -161.3617520 0.251439E-05 0.324E-02 1.28 1.0 T 4 -161.3617554 -0.336623E-05 0.538E-03 1.28 2.0 T 5 -161.3617563 -0.909946E-06 0.184E-03 1.28 5.7 T 6 -161.3617563 -0.636954E-07 0.705E-04 1.28 14.9 T 7 -161.3617563 -0.304945E-08 0.474E-04 1.28 22.2 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.027 sec * total energy : -159.3791664 Eh change -0.7428798E-04 Eh gradient norm : 0.0023109 Eh/α predicted -0.4740349E-04 ( -36.19%) displ. norm : 0.4513236 α lambda -0.1101090E-03 maximum displ.: 0.2690297 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -161.3607779 -0.161361E+03 0.560E-02 1.28 0.0 T 2 -161.3607777 0.166508E-06 0.404E-02 1.27 1.0 T 3 -161.3607748 0.286889E-05 0.443E-02 1.27 1.0 T 4 -161.3607799 -0.508046E-05 0.911E-03 1.27 1.2 T 5 -161.3607817 -0.175019E-05 0.264E-03 1.27 4.0 T 6 -161.3607817 -0.803396E-07 0.934E-04 1.27 11.3 T 7 -161.3607817 -0.435125E-08 0.686E-04 1.27 15.4 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.027 sec * total energy : -159.3792595 Eh change -0.9312325E-04 Eh gradient norm : 0.0024568 Eh/α predicted -0.6627066E-04 ( -28.84%) displ. norm : 0.4476001 α lambda -0.9496695E-04 maximum displ.: 0.2707402 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -161.3601229 -0.161360E+03 0.537E-02 1.27 0.0 T 2 -161.3601221 0.747808E-06 0.413E-02 1.26 1.0 T 3 -161.3601219 0.218251E-06 0.399E-02 1.27 1.0 T 4 -161.3601249 -0.296939E-05 0.105E-02 1.27 1.0 T 5 -161.3601266 -0.174115E-05 0.251E-03 1.27 4.2 T 6 -161.3601267 -0.875541E-07 0.869E-04 1.27 12.1 T 7 -161.3601267 -0.133565E-08 0.700E-04 1.27 15.1 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.028 sec * total energy : -159.3793374 Eh change -0.7792203E-04 Eh gradient norm : 0.0025418 Eh/α predicted -0.5699745E-04 ( -26.85%) displ. norm : 0.3802762 α lambda -0.7476285E-04 maximum displ.: 0.2335232 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -161.3601013 -0.161360E+03 0.451E-02 1.26 0.0 T 2 -161.3601005 0.803238E-06 0.365E-02 1.26 1.0 T 3 -161.3601013 -0.759646E-06 0.325E-02 1.26 1.0 T 4 -161.3601028 -0.147820E-05 0.101E-02 1.26 1.0 T 5 -161.3601039 -0.108923E-05 0.193E-03 1.26 5.5 T 6 -161.3601039 -0.675238E-07 0.716E-04 1.26 14.7 T 7 -161.3601039 -0.900201E-09 0.630E-04 1.26 16.7 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.027 sec * total energy : -159.3794023 Eh change -0.6490145E-04 Eh gradient norm : 0.0024329 Eh/α predicted -0.4278861E-04 ( -34.07%) displ. norm : 0.3933490 α lambda -0.8403847E-04 maximum displ.: 0.2444646 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -161.3608741 -0.161361E+03 0.468E-02 1.26 0.0 T 2 -161.3608731 0.975441E-06 0.399E-02 1.26 1.0 T 3 -161.3608748 -0.170141E-05 0.323E-02 1.26 1.0 T 4 -161.3608760 -0.114705E-05 0.120E-02 1.26 1.0 T 5 -161.3608770 -0.106854E-05 0.206E-03 1.26 5.1 T 6 -161.3608771 -0.910969E-07 0.777E-04 1.26 13.6 T 7 -161.3608771 -0.309259E-08 0.664E-04 1.26 15.9 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.027 sec * total energy : -159.3794756 Eh change -0.7329376E-04 Eh gradient norm : 0.0019260 Eh/α predicted -0.4852438E-04 ( -33.79%) displ. norm : 0.7400449 α lambda -0.1008918E-03 maximum displ.: 0.4590580 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -161.3600792 -0.161360E+03 0.902E-02 1.26 0.0 T 2 -161.3600757 0.344376E-05 0.774E-02 1.25 1.0 T 3 -161.3600813 -0.559951E-05 0.624E-02 1.26 1.0 T 4 -161.3600861 -0.482784E-05 0.229E-02 1.26 1.0 T 5 -161.3600894 -0.321793E-05 0.400E-03 1.26 2.6 T 6 -161.3600897 -0.322455E-06 0.157E-03 1.26 6.7 T 7 -161.3600897 -0.124092E-07 0.124E-03 1.26 8.5 T 8 -161.3600897 -0.645298E-08 0.588E-04 1.26 17.9 T 9 -161.3600897 -0.223713E-08 0.468E-04 1.26 22.5 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.027 sec * total energy : -159.3795855 Eh change -0.1098828E-03 Eh gradient norm : 0.0039698 Eh/α predicted -0.6272941E-04 ( -42.91%) displ. norm : 0.3718040 α lambda -0.8384804E-04 maximum displ.: 0.2353553 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -161.3623161 -0.161362E+03 0.436E-02 1.26 0.0 T 2 -161.3623159 0.157530E-06 0.391E-02 1.25 1.0 T 3 -161.3623182 -0.225405E-05 0.287E-02 1.26 1.0 T 4 -161.3623188 -0.626744E-06 0.120E-02 1.26 1.0 T 5 -161.3623198 -0.966816E-06 0.258E-03 1.26 4.1 T 6 -161.3623199 -0.109907E-06 0.830E-04 1.26 12.7 T 7 -161.3623199 -0.567417E-08 0.654E-04 1.26 16.1 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.027 sec * total energy : -159.3796406 Eh change -0.5507267E-04 Eh gradient norm : 0.0032237 Eh/α predicted -0.4772012E-04 ( -13.35%) displ. norm : 0.4260764 α lambda -0.7005091E-04 maximum displ.: 0.2663357 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -161.3618951 -0.161362E+03 0.488E-02 1.25 0.0 T 2 -161.3618945 0.636571E-06 0.414E-02 1.25 1.0 T 3 -161.3618958 -0.131746E-05 0.343E-02 1.26 1.0 T 4 -161.3618974 -0.152887E-05 0.109E-02 1.26 1.0 T 5 -161.3618983 -0.916440E-06 0.257E-03 1.26 4.1 T 6 -161.3618984 -0.993217E-07 0.807E-04 1.26 13.1 T 7 -161.3618984 -0.457877E-08 0.677E-04 1.26 15.6 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.027 sec * total energy : -159.3797013 Eh change -0.6076379E-04 Eh gradient norm : 0.0020902 Eh/α predicted -0.4138575E-04 ( -31.89%) displ. norm : 0.4755829 α lambda -0.8427219E-04 maximum displ.: 0.2976895 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -161.3618262 -0.161362E+03 0.523E-02 1.25 0.0 T 2 -161.3618258 0.464958E-06 0.448E-02 1.25 1.0 T 3 -161.3618273 -0.149553E-05 0.371E-02 1.25 1.0 T 4 -161.3618291 -0.181544E-05 0.963E-03 1.26 1.1 T 5 -161.3618301 -0.100623E-05 0.316E-03 1.25 3.3 T 6 -161.3618302 -0.928398E-07 0.810E-04 1.25 13.0 T 7 -161.3618302 -0.713709E-08 0.705E-04 1.25 14.9 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.027 sec * total energy : -159.3797686 Eh change -0.6720804E-04 Eh gradient norm : 0.0026168 Eh/α predicted -0.5166855E-04 ( -23.12%) displ. norm : 0.4462634 α lambda -0.7255537E-04 maximum displ.: 0.2785910 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -161.3618622 -0.161362E+03 0.471E-02 1.26 0.0 T 2 -161.3618621 0.235222E-07 0.399E-02 1.25 1.0 T 3 -161.3618633 -0.112155E-05 0.337E-02 1.25 1.0 T 4 -161.3618648 -0.156471E-05 0.763E-03 1.25 1.4 T 5 -161.3618658 -0.931248E-06 0.313E-03 1.25 3.4 T 6 -161.3618658 -0.612525E-07 0.744E-04 1.25 14.2 T 7 -161.3618658 -0.655766E-08 0.577E-04 1.25 18.3 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.027 sec * total energy : -159.3798254 Eh change -0.5681250E-04 Eh gradient norm : 0.0028502 Eh/α predicted -0.4350536E-04 ( -23.42%) displ. norm : 0.3920857 α lambda -0.6161378E-04 maximum displ.: 0.2431201 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -161.3624230 -0.161362E+03 0.406E-02 1.26 0.0 T 2 -161.3624233 -0.324664E-06 0.344E-02 1.25 1.0 T 3 -161.3624242 -0.907880E-06 0.292E-02 1.25 1.0 T 4 -161.3624256 -0.131073E-05 0.630E-03 1.25 1.7 T 5 -161.3624263 -0.776132E-06 0.258E-03 1.25 4.1 T 6 -161.3624264 -0.343763E-07 0.740E-04 1.25 14.2 T 7 -161.3624264 -0.697378E-08 0.540E-04 1.25 19.5 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.027 sec * total energy : -159.3798743 Eh change -0.4889419E-04 Eh gradient norm : 0.0027071 Eh/α predicted -0.3554834E-04 ( -27.30%) displ. norm : 0.4081822 α lambda -0.5903948E-04 maximum displ.: 0.2531380 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -161.3621057 -0.161362E+03 0.428E-02 1.26 0.0 T 2 -161.3621061 -0.387733E-06 0.354E-02 1.26 1.0 T 3 -161.3621068 -0.714645E-06 0.312E-02 1.25 1.0 T 4 -161.3621086 -0.181553E-05 0.681E-03 1.25 1.5 T 5 -161.3621095 -0.883920E-06 0.267E-03 1.25 3.9 T 6 -161.3621095 -0.379995E-07 0.832E-04 1.25 12.7 T 7 -161.3621095 -0.877191E-08 0.606E-04 1.25 17.4 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.027 sec * total energy : -159.3799213 Eh change -0.4708258E-04 Eh gradient norm : 0.0024694 Eh/α predicted -0.3443936E-04 ( -26.85%) displ. norm : 0.3850073 α lambda -0.5748846E-04 maximum displ.: 0.2382891 α in ANC's #2, #1, #4, ... * RMSD in coord.: 0.8092623 α energy gain -0.1619330E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0005023295547573E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010096 0.010188 0.010301 0.010363 0.010576 0.010663 0.010889 0.011025 0.011117 0.011232 0.011469 Highest eigenvalues 2.173259 2.174127 2.187947 2.296079 2.324380 2.369594 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -161.3627770 -0.161363E+03 0.403E-02 1.26 0.0 T 2 -161.3627776 -0.631843E-06 0.334E-02 1.26 1.0 T 3 -161.3627783 -0.707363E-06 0.295E-02 1.26 1.0 T 4 -161.3627799 -0.153315E-05 0.668E-03 1.26 1.6 T 5 -161.3627807 -0.861227E-06 0.256E-03 1.26 4.1 T 6 -161.3627808 -0.465147E-07 0.807E-04 1.26 13.1 T 7 -161.3627808 -0.858086E-08 0.653E-04 1.26 16.2 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.027 sec * total energy : -159.3799654 Eh change -0.4404846E-04 Eh gradient norm : 0.0018073 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0423786 α lambda -0.1567422E-04 maximum displ.: 0.0188311 α in ANC's #15, #10, #17, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -161.3631549 -0.161363E+03 0.928E-03 1.26 0.0 T 2 -161.3631548 0.638697E-07 0.838E-03 1.26 1.3 T 3 -161.3631550 -0.187588E-06 0.599E-03 1.26 1.8 T 4 -161.3631549 0.397115E-07 0.271E-03 1.26 3.9 T 5 -161.3631551 -0.118699E-06 0.454E-04 1.26 23.2 T 6 -161.3631551 -0.382173E-08 0.209E-04 1.26 50.5 T SCC iter. ... 0 min, 0.048 sec gradient ... 0 min, 0.026 sec * total energy : -159.3799844 Eh change -0.1900304E-04 Eh gradient norm : 0.0008856 Eh/α predicted -0.8157371E-05 ( -57.07%) displ. norm : 0.1227610 α lambda -0.2943956E-04 maximum displ.: 0.0533714 α in ANC's #15, #10, #2, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -161.3632493 -0.161363E+03 0.250E-02 1.26 0.0 T 2 -161.3632485 0.743334E-06 0.230E-02 1.26 1.0 T 3 -161.3632501 -0.156169E-05 0.152E-02 1.26 1.0 T 4 -161.3632498 0.257238E-06 0.797E-03 1.26 1.3 T 5 -161.3632506 -0.764727E-06 0.107E-03 1.26 9.8 T 6 -161.3632506 -0.219581E-07 0.620E-04 1.26 17.0 T 7 -161.3632506 -0.442787E-08 0.319E-04 1.26 33.0 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.027 sec * total energy : -159.3800085 Eh change -0.2409220E-04 Eh gradient norm : 0.0016869 Eh/α predicted -0.1482050E-04 ( -38.48%) displ. norm : 0.0731564 α lambda -0.1150705E-04 maximum displ.: 0.0300496 α in ANC's #15, #1, #2, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -161.3629753 -0.161363E+03 0.134E-02 1.26 0.0 T 2 -161.3629751 0.170374E-06 0.123E-02 1.26 1.0 T 3 -161.3629756 -0.417630E-06 0.769E-03 1.26 1.4 T 4 -161.3629756 -0.543014E-08 0.375E-03 1.26 2.8 T 5 -161.3629757 -0.128582E-06 0.645E-04 1.26 16.4 T 6 -161.3629757 -0.101230E-07 0.349E-04 1.26 30.2 T SCC iter. ... 0 min, 0.049 sec gradient ... 0 min, 0.027 sec * total energy : -159.3800182 Eh change -0.9743624E-05 Eh gradient norm : 0.0013971 Eh/α predicted -0.5768083E-05 ( -40.80%) displ. norm : 0.0715972 α lambda -0.8975167E-05 maximum displ.: 0.0288870 α in ANC's #1, #2, #15, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -161.3629534 -0.161363E+03 0.116E-02 1.26 0.0 T 2 -161.3629533 0.107435E-06 0.108E-02 1.26 1.0 T 3 -161.3629536 -0.347749E-06 0.655E-03 1.26 1.6 T 4 -161.3629537 -0.240133E-07 0.276E-03 1.26 3.8 T 5 -161.3629537 -0.760959E-07 0.627E-04 1.26 16.8 T 6 -161.3629537 -0.786258E-08 0.306E-04 1.26 34.5 T SCC iter. ... 0 min, 0.049 sec gradient ... 0 min, 0.027 sec * total energy : -159.3800291 Eh change -0.1085431E-04 Eh gradient norm : 0.0008104 Eh/α predicted -0.4509587E-05 ( -58.45%) displ. norm : 0.1292905 α lambda -0.1372546E-04 maximum displ.: 0.0576653 α in ANC's #1, #2, #7, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -161.3628768 -0.161363E+03 0.197E-02 1.26 0.0 T 2 -161.3628768 0.429787E-07 0.166E-02 1.26 1.0 T 3 -161.3628774 -0.640560E-06 0.122E-02 1.26 1.0 T 4 -161.3628776 -0.172118E-06 0.386E-03 1.26 2.7 T 5 -161.3628779 -0.264925E-06 0.119E-03 1.26 8.9 T 6 -161.3628779 -0.144520E-07 0.557E-04 1.26 18.9 T 7 -161.3628779 -0.263731E-08 0.300E-04 1.26 35.1 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.027 sec * total energy : -159.3800425 Eh change -0.1344405E-04 Eh gradient norm : 0.0008778 Eh/α predicted -0.6917689E-05 ( -48.54%) displ. norm : 0.0904586 α lambda -0.6523801E-05 maximum displ.: 0.0452560 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -161.3628649 -0.161363E+03 0.124E-02 1.26 0.0 T 2 -161.3628649 -0.560286E-07 0.894E-03 1.26 1.2 T 3 -161.3628648 0.107296E-06 0.921E-03 1.26 1.1 T 4 -161.3628651 -0.237331E-06 0.181E-03 1.26 5.8 T 5 -161.3628652 -0.857169E-07 0.643E-04 1.26 16.4 T 6 -161.3628652 -0.354487E-08 0.297E-04 1.26 35.5 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.029 sec * total energy : -159.3800496 Eh change -0.7100902E-05 Eh gradient norm : 0.0010119 Eh/α predicted -0.3274917E-05 ( -53.88%) displ. norm : 0.0963359 α lambda -0.7321683E-05 maximum displ.: 0.0518915 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -161.3629583 -0.161363E+03 0.134E-02 1.26 0.0 T 2 -161.3629583 -0.500463E-07 0.953E-03 1.26 1.1 T 3 -161.3629581 0.190011E-06 0.110E-02 1.26 1.0 T 4 -161.3629584 -0.290191E-06 0.232E-03 1.26 4.6 T 5 -161.3629585 -0.715299E-07 0.510E-04 1.26 20.7 T 6 -161.3629585 -0.353756E-08 0.264E-04 1.26 40.0 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.027 sec * total energy : -159.3800585 Eh change -0.8875250E-05 Eh gradient norm : 0.0007933 Eh/α predicted -0.3676867E-05 ( -58.57%) displ. norm : 0.1341087 α lambda -0.1032720E-04 maximum displ.: 0.0746701 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -161.3629948 -0.161363E+03 0.187E-02 1.26 0.0 T 2 -161.3629947 0.989250E-07 0.148E-02 1.26 1.0 T 3 -161.3629947 0.384053E-07 0.142E-02 1.26 1.0 T 4 -161.3629950 -0.372728E-06 0.330E-03 1.26 3.2 T 5 -161.3629952 -0.126952E-06 0.623E-04 1.26 16.9 T 6 -161.3629952 -0.627895E-08 0.366E-04 1.26 28.8 T SCC iter. ... 0 min, 0.050 sec gradient ... 0 min, 0.028 sec * total energy : -159.3800705 Eh change -0.1197999E-04 Eh gradient norm : 0.0006072 Eh/α predicted -0.5209286E-05 ( -56.52%) displ. norm : 0.1457049 α lambda -0.9645324E-05 maximum displ.: 0.0833811 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -161.3628900 -0.161363E+03 0.202E-02 1.26 0.0 T 2 -161.3628898 0.135534E-06 0.160E-02 1.26 1.0 T 3 -161.3628898 -0.678872E-08 0.155E-02 1.26 1.0 T 4 -161.3628902 -0.333897E-06 0.247E-03 1.26 4.3 T 5 -161.3628904 -0.217930E-06 0.712E-04 1.26 14.8 T 6 -161.3628904 -0.113459E-07 0.402E-04 1.26 26.2 T SCC iter. ... 0 min, 0.049 sec gradient ... 0 min, 0.028 sec * total energy : -159.3800815 Eh change -0.1098642E-04 Eh gradient norm : 0.0009487 Eh/α predicted -0.4872361E-05 ( -55.65%) displ. norm : 0.1381136 α lambda -0.8468630E-05 maximum displ.: 0.0801976 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -161.3628570 -0.161363E+03 0.185E-02 1.26 0.0 T 2 -161.3628569 0.994738E-07 0.155E-02 1.26 1.0 T 3 -161.3628571 -0.161800E-06 0.131E-02 1.26 1.0 T 4 -161.3628572 -0.151514E-06 0.344E-03 1.26 3.1 T 5 -161.3628574 -0.176650E-06 0.805E-04 1.26 13.1 T 6 -161.3628574 -0.802592E-08 0.373E-04 1.26 28.2 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.029 sec * total energy : -159.3800917 Eh change -0.1022697E-04 Eh gradient norm : 0.0009634 Eh/α predicted -0.4272152E-05 ( -58.23%) displ. norm : 0.1429123 α lambda -0.8939868E-05 maximum displ.: 0.0844910 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -161.3628687 -0.161363E+03 0.187E-02 1.26 0.0 T 2 -161.3628686 0.964072E-07 0.155E-02 1.27 1.0 T 3 -161.3628688 -0.148105E-06 0.132E-02 1.26 1.0 T 4 -161.3628689 -0.173714E-06 0.341E-03 1.26 3.1 T 5 -161.3628691 -0.162670E-06 0.811E-04 1.27 13.0 T 6 -161.3628691 -0.712751E-08 0.369E-04 1.27 28.6 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.028 sec * total energy : -159.3801027 Eh change -0.1100338E-04 Eh gradient norm : 0.0006744 Eh/α predicted -0.4510912E-05 ( -59.00%) displ. norm : 0.1517041 α lambda -0.9179966E-05 maximum displ.: 0.0907495 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -161.3628170 -0.161363E+03 0.187E-02 1.26 0.0 T 2 -161.3628170 0.787578E-07 0.152E-02 1.27 1.0 T 3 -161.3628170 -0.515204E-07 0.135E-02 1.26 1.0 T 4 -161.3628173 -0.258202E-06 0.363E-03 1.26 2.9 T 5 -161.3628174 -0.942538E-07 0.711E-04 1.27 14.8 T 6 -161.3628174 -0.635001E-08 0.388E-04 1.27 27.2 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.027 sec * total energy : -159.3801138 Eh change -0.1112460E-04 Eh gradient norm : 0.0004708 Eh/α predicted -0.4637943E-05 ( -58.31%) displ. norm : 0.1561625 α lambda -0.8780197E-05 maximum displ.: 0.0948450 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -161.3628080 -0.161363E+03 0.187E-02 1.26 0.0 T 2 -161.3628079 0.401329E-08 0.140E-02 1.26 1.0 T 3 -161.3628077 0.199782E-06 0.148E-02 1.26 1.0 T 4 -161.3628082 -0.422043E-06 0.291E-03 1.26 3.6 T 5 -161.3628082 -0.792594E-07 0.713E-04 1.26 14.8 T 6 -161.3628083 -0.556813E-08 0.336E-04 1.26 31.4 T SCC iter. ... 0 min, 0.050 sec gradient ... 0 min, 0.029 sec * total energy : -159.3801248 Eh change -0.1096263E-04 Eh gradient norm : 0.0006892 Eh/α predicted -0.4441374E-05 ( -59.49%) displ. norm : 0.1797971 α lambda -0.1003872E-04 maximum displ.: 0.1103620 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -161.3629169 -0.161363E+03 0.210E-02 1.26 0.0 T 2 -161.3629167 0.171003E-06 0.160E-02 1.26 1.0 T 3 -161.3629166 0.110699E-06 0.156E-02 1.26 1.0 T 4 -161.3629171 -0.474973E-06 0.569E-03 1.26 1.9 T 5 -161.3629173 -0.158255E-06 0.540E-04 1.26 19.5 T 6 -161.3629173 -0.437268E-08 0.400E-04 1.26 26.4 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.028 sec * total energy : -159.3801378 Eh change -0.1297795E-04 Eh gradient norm : 0.0008540 Eh/α predicted -0.5093696E-05 ( -60.75%) displ. norm : 0.2345726 α lambda -0.1322845E-04 maximum displ.: 0.1447386 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -161.3629145 -0.161363E+03 0.265E-02 1.26 0.0 T 2 -161.3629142 0.328248E-06 0.201E-02 1.26 1.0 T 3 -161.3629137 0.497906E-06 0.207E-02 1.26 1.0 T 4 -161.3629149 -0.119238E-05 0.444E-03 1.26 2.4 T 5 -161.3629151 -0.220515E-06 0.736E-04 1.26 14.3 T 6 -161.3629151 -0.727172E-08 0.422E-04 1.26 25.0 T SCC iter. ... 0 min, 0.050 sec gradient ... 0 min, 0.027 sec * total energy : -159.3801547 Eh change -0.1697860E-04 Eh gradient norm : 0.0008765 Eh/α predicted -0.6777697E-05 ( -60.08%) displ. norm : 0.3000572 α lambda -0.1575725E-04 maximum displ.: 0.1862667 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -161.3628818 -0.161363E+03 0.332E-02 1.26 0.0 T 2 -161.3628810 0.783374E-06 0.263E-02 1.26 1.0 T 3 -161.3628808 0.241199E-06 0.247E-02 1.26 1.0 T 4 -161.3628824 -0.161464E-05 0.726E-03 1.26 1.5 T 5 -161.3628828 -0.341547E-06 0.933E-04 1.26 11.3 T 6 -161.3628828 -0.101303E-07 0.602E-04 1.26 17.5 T SCC iter. ... 0 min, 0.050 sec gradient ... 0 min, 0.028 sec * total energy : -159.3801744 Eh change -0.1962130E-04 Eh gradient norm : 0.0007216 Eh/α predicted -0.8195376E-05 ( -58.23%) displ. norm : 0.3203902 α lambda -0.1496096E-04 maximum displ.: 0.2007871 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -161.3629340 -0.161363E+03 0.347E-02 1.26 0.0 T 2 -161.3629332 0.862006E-06 0.278E-02 1.26 1.0 T 3 -161.3629328 0.334127E-06 0.262E-02 1.26 1.0 T 4 -161.3629348 -0.197857E-05 0.568E-03 1.26 1.9 T 5 -161.3629350 -0.199099E-06 0.115E-03 1.26 9.1 T 6 -161.3629350 -0.126159E-07 0.597E-04 1.26 17.6 T 7 -161.3629350 -0.145741E-08 0.427E-04 1.26 24.7 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.029 sec * total energy : -159.3801921 Eh change -0.1775863E-04 Eh gradient norm : 0.0006802 Eh/α predicted -0.7824509E-05 ( -55.94%) displ. norm : 0.2755111 α lambda -0.1180734E-04 maximum displ.: 0.1747757 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -161.3631582 -0.161363E+03 0.294E-02 1.26 0.0 T 2 -161.3631575 0.707649E-06 0.245E-02 1.26 1.0 T 3 -161.3631576 -0.134399E-06 0.215E-02 1.26 1.0 T 4 -161.3631589 -0.122461E-05 0.315E-03 1.26 3.3 T 5 -161.3631590 -0.102452E-06 0.117E-03 1.26 9.0 T 6 -161.3631590 -0.761028E-08 0.453E-04 1.26 23.2 T 7 -161.3631590 -0.743199E-09 0.360E-04 1.26 29.3 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.027 sec * total energy : -159.3802057 Eh change -0.1358817E-04 Eh gradient norm : 0.0007216 Eh/α predicted -0.6106592E-05 ( -55.06%) displ. norm : 0.2392129 α lambda -0.1032761E-04 maximum displ.: 0.1534510 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -161.3632364 -0.161363E+03 0.255E-02 1.26 0.0 T 2 -161.3632361 0.293279E-06 0.203E-02 1.26 1.0 T 3 -161.3632360 0.169554E-06 0.196E-02 1.26 1.0 T 4 -161.3632369 -0.917536E-06 0.225E-03 1.26 4.7 T 5 -161.3632370 -0.160904E-06 0.910E-04 1.26 11.6 T 6 -161.3632371 -0.149211E-07 0.395E-04 1.26 26.7 T SCC iter. ... 0 min, 0.049 sec gradient ... 0 min, 0.027 sec * total energy : -159.3802180 Eh change -0.1231270E-04 Eh gradient norm : 0.0006829 Eh/α predicted -0.5298236E-05 ( -56.97%) displ. norm : 0.2394709 α lambda -0.9924476E-05 maximum displ.: 0.1547459 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -161.3631876 -0.161363E+03 0.259E-02 1.25 0.0 T 2 -161.3631874 0.269355E-06 0.218E-02 1.25 1.0 T 3 -161.3631876 -0.252843E-06 0.184E-02 1.25 1.0 T 4 -161.3631881 -0.451582E-06 0.417E-03 1.25 2.5 T 5 -161.3631883 -0.258081E-06 0.861E-04 1.25 12.2 T 6 -161.3631884 -0.107360E-07 0.408E-04 1.25 25.9 T SCC iter. ... 0 min, 0.049 sec gradient ... 0 min, 0.028 sec * total energy : -159.3802298 Eh change -0.1179500E-04 Eh gradient norm : 0.0006270 Eh/α predicted -0.5092364E-05 ( -56.83%) displ. norm : 0.2036439 α lambda -0.7583201E-05 maximum displ.: 0.1330455 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -161.3631539 -0.161363E+03 0.219E-02 1.25 0.0 T 2 -161.3631538 0.144631E-06 0.189E-02 1.25 1.0 T 3 -161.3631541 -0.300675E-06 0.153E-02 1.25 1.0 T 4 -161.3631543 -0.195406E-06 0.325E-03 1.25 3.2 T 5 -161.3631545 -0.236439E-06 0.971E-04 1.25 10.9 T 6 -161.3631545 -0.966864E-08 0.413E-04 1.25 25.5 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.028 sec * total energy : -159.3802381 Eh change -0.8316204E-05 Eh gradient norm : 0.0006600 Eh/α predicted -0.3864979E-05 ( -53.52%) displ. norm : 0.1302290 α lambda -0.4611069E-05 maximum displ.: 0.0864375 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 89 .............................. ........................................................................ 1 -161.3631042 -0.161363E+03 0.146E-02 1.25 0.0 T 2 -161.3631041 0.928184E-07 0.135E-02 1.25 1.0 T 3 -161.3631044 -0.275441E-06 0.900E-03 1.25 1.2 T 4 -161.3631044 -0.874326E-08 0.349E-03 1.25 3.0 T 5 -161.3631045 -0.112888E-06 0.761E-04 1.25 13.9 T 6 -161.3631045 -0.869156E-08 0.280E-04 1.25 37.7 T SCC iter. ... 0 min, 0.050 sec gradient ... 0 min, 0.028 sec * total energy : -159.3802434 Eh change -0.5220845E-05 Eh gradient norm : 0.0004279 Eh/α predicted -0.2324114E-05 ( -55.48%) displ. norm : 0.0947823 α lambda -0.3823431E-05 maximum displ.: 0.0630263 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 90 .............................. ........................................................................ 1 -161.3631692 -0.161363E+03 0.114E-02 1.25 0.0 T 2 -161.3631692 0.645812E-07 0.103E-02 1.25 1.0 T 3 -161.3631693 -0.138006E-06 0.737E-03 1.25 1.4 T 4 -161.3631693 -0.432958E-07 0.267E-03 1.25 3.9 T 5 -161.3631694 -0.494151E-07 0.579E-04 1.25 18.2 T 6 -161.3631694 -0.405956E-08 0.219E-04 1.25 48.2 T SCC iter. ... 0 min, 0.049 sec gradient ... 0 min, 0.028 sec * total energy : -159.3802479 Eh change -0.4524876E-05 Eh gradient norm : 0.0003799 Eh/α predicted -0.1920191E-05 ( -57.56%) displ. norm : 0.0918559 α lambda -0.3934600E-05 maximum displ.: 0.0596842 α in ANC's #2, #1, #3, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 90 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0275721 Eh -17.3017 kcal/mol total RMSD : 2.2780288 a0 1.2055 Å total power (kW/mol): -0.8043379 (step) -7.9289 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 9.130 sec optimizer setup ... 0 min, 0.001 sec ( 0.007%) model hessian ... 0 min, 0.281 sec ( 3.078%) ANC generation ... 0 min, 0.023 sec ( 0.253%) coordinate transformation ... 0 min, 0.004 sec ( 0.049%) single point calculation ... 0 min, 8.771 sec ( 96.066%) optimization log ... 0 min, 0.026 sec ( 0.284%) hessian update ... 0 min, 0.004 sec ( 0.041%) rational function ... 0 min, 0.013 sec ( 0.144%) ================ final structure: ================ 90 xtb: 6.5.1 (b24c23e) N -2.09596983580053 0.73801641450869 5.10053282720232 Mo -3.87770784343046 1.62056414303480 4.87045508522355 N -4.63313579546843 1.26894206448818 6.67509636308700 C -4.13156215312202 1.74424601532344 7.93832770478286 C -2.72528096798854 2.29211375231335 7.65849347090260 N -2.57756059693566 2.85942584794372 6.28716248874245 C -1.15523693277483 2.72757716858903 5.89855876273783 C -0.85096162712647 1.25064258962107 5.59955040567105 C -2.98915126751192 4.27734870563637 6.23662860357177 C -4.46027917140349 4.37218449312268 5.84976653469221 N -4.67561883946228 3.42850842597371 4.76141082363974 H -0.05963234499164 1.17248937376043 4.84401838245797 H -0.51720984471614 0.69246906985611 6.48282438828347 H -0.99408573883267 3.31603530288610 4.99032245761474 H -0.50336636451378 3.11453854177739 6.68845936273356 H -5.12915697587960 4.10962940209030 6.67674227069320 H -4.70795405251103 5.38460347120546 5.51341990057541 H -2.80782416157946 4.77907841831215 7.19080446212549 H -2.40887655083050 4.78534174061639 5.46078326019904 H -4.07329632747784 0.93865169866942 8.68083682572655 H -4.79990228391165 2.51936870806284 8.33293755076619 H -2.01790716678496 1.46820121786697 7.76935907066802 H -2.46904205369033 3.05478678771135 8.39937966648059 C -7.05189910148649 1.09666699683531 -0.65415561075947 C -6.19209304281646 0.95518797332214 0.54891456961059 O -5.34969905868709 1.78820063605423 0.86363537871295 C -6.36957595393308 -0.25749370466385 1.39118612045109 C -7.43954233417076 -1.15161808211944 1.28985440291628 C -7.51920490021484 -2.22816996217971 2.15339926636878 C -6.54305508125950 -2.42424941262701 3.12073420304707 F -6.66366587340958 -3.46470612641110 3.95187659801942 C -5.45961516102789 -1.55414699734567 3.24451699690341 C -4.34251780802070 -1.72681154833391 4.21266400171617 O -3.97161815816831 -2.79345094671487 4.66180883490109 N -3.70258247736928 -0.53212620034107 4.49108715832608 C -2.44228476933509 -0.50629071665844 4.92354387263843 C -5.40098966647616 -0.48848429512411 2.35892235321941 C -6.80751278106757 11.33916669051325 -0.08816645573662 C -7.28206339861744 9.99711072742620 0.39096303377118 O -8.45257527765278 9.67475674986406 0.35187506246959 C -6.25146283345158 9.05971601496642 0.92579269136388 C -4.89127904163602 9.36553634636394 0.97840931392605 C -3.98727567909307 8.44189475487781 1.47082047496636 C -4.44499532833718 7.22113789726545 1.93164968602151 F -3.53353985617396 6.32598287886879 2.37551297282234 C -5.79758354419970 6.88804011139879 1.91429727413007 C -6.30503617544694 5.57723536485352 2.41891566996424 O -7.29825314092125 5.03570718483989 1.95877124144634 N -5.59744433790588 5.12918441092603 3.49096430313322 C -5.32623086473456 3.88582733124808 3.69785576140502 C -6.68292564710390 7.81833390631332 1.38856264819749 C -11.66583348687981 3.18416693206824 0.73845795772614 C -10.48787302629033 2.32601282964649 1.07577944821450 O -10.11897455774950 1.40998242559513 0.36582589514850 C -9.74906593805096 2.63705344537922 2.33256648794489 C -9.82048422334522 3.87122899890252 2.97672561154253 C -9.05688432635573 4.11170889392060 4.10407676815599 C -8.21594172469341 3.12318212828667 4.57759433565367 F -7.48394677794581 3.37495069409962 5.68532823850413 C -8.14383838657522 1.86550974864017 3.97809026380455 C -7.37370378943575 0.74870650989464 4.59006425903333 O -7.80796744313191 -0.38358511221490 4.63793673926822 N -6.14883554006821 1.10765198801064 5.13180181404526 C -5.88730373729092 0.99823636503288 6.41325255211055 C -8.93199847883827 1.64106953442456 2.85833549781036 H -8.09661124995682 1.17927926248511 -0.34990699960298 H -6.77250768589519 1.98660447604917 -1.21213372100500 H -6.96410282831344 0.21521906086363 -1.28535258664704 H -8.21552048243908 -1.00244987289693 0.55569058301749 H -8.34290366907979 -2.92269512014044 2.10164519807174 H -1.82383950434878 -1.39372333029730 5.06929935758687 H -4.55141604661004 0.17899753616352 2.40411668083831 H -6.32286748138461 11.87569575871729 0.72424320926378 H -6.09388670648850 11.21524156313092 -0.89945111185502 H -7.65796086462590 11.91576619402772 -0.44352299515464 H -4.52499070889856 10.31683465390452 0.63050746710360 H -2.93069233346174 8.65692753099941 1.50046450207664 H -5.55361936475380 3.12649764354192 2.93089708929912 H -7.73466552260333 7.57548852239410 1.34494320187826 H -12.21001540465243 2.74819391000474 -0.09568821213204 H -11.31322748216126 4.17254688299619 0.44761773686893 H -12.32197794039118 3.29232115657577 1.59796088664145 H -10.45219003455654 4.65608018857014 2.59587031685376 H -9.09554541904945 5.06159853143482 4.61338819139542 H -6.65010680439517 0.79260695700111 7.16590073993943 H -8.90675689055674 0.66960954565651 2.38803303995075 N -3.02075281732667 2.17649286414367 2.69377161278931 H -2.25213233301965 1.60206753401677 2.33693264459537 H -2.70364998304033 3.14729412474186 2.62044790868817 H -3.77501281551463 2.09781170696071 1.99627689719383 Bond Distances (Angstroems) --------------------------- N1-Mo2=2.0016 N1-C8=1.4359 N1-C36=1.3037 Mo2-N1=2.0016 Mo2-N3=1.9877 Mo2-N6=2.2874 Mo2-N11=1.9792 Mo2-N35=2.1929 Mo2-C36=2.5665 Mo2-N63=2.3429 Mo2-C64=2.6088 Mo2-N87=2.4045 N3-Mo2=1.9877 N3-C4=1.4399 N3-C64=1.3095 C4-N3=1.4399 C4-C5=1.5350 C4-H20=1.0971 C4-H21=1.0969 C5-C4=1.5350 C5-N6=1.4914 C5-H22=1.0916 C5-H23=1.0937 N6-Mo2=2.2874 N6-C5=1.4914 N6-C7=1.4803 N6-C9=1.4773 C7-N6=1.4803 C7-C8=1.5373 C7-H14=1.0941 C7-H15=1.0948 C8-N1=1.4359 C8-C7=1.5373 C8-H12=1.0969 C8-H13=1.0969 C9-N6=1.4773 C9-C10=1.5241 C9-H18=1.0932 C9-H19=1.0939 C10-C9=1.5241 C10-N11=1.4565 C10-H16=1.0955 C10-H17=1.0952 N11-Mo2=1.9792 N11-C10=1.4565 N11-C50=1.3280 H12-C8=1.0969 H13-C8=1.0969 H14-C7=1.0941 H15-C7=1.0948 H16-C10=1.0955 H17-C10=1.0952 H18-C9=1.0932 H19-C9=1.0939 H20-C4=1.0971 H21-C4=1.0969 H22-C5=1.0916 H23-C5=1.0937 C24-C25=1.4855 C24-H66=1.0912 C24-H67=1.0869 C24-H68=1.0877 C25-C24=1.4855 C25-O26=1.2258 C25-C27=1.4871 O26-C25=1.2258 C27-C25=1.4871 C27-C28=1.3981 C27-C37=1.3885 C28-C27=1.3981 C28-C29=1.3824 C28-H69=1.0786 C29-C28=1.3824 C29-C30=1.3882 C29-H70=1.0787 C30-C29=1.3882 C30-F31=1.3371 C30-C32=1.3951 F31-C30=1.3371 C32-C30=1.3951 C32-C33=1.4883 C32-C37=1.3868 C33-C32=1.4883 C33-O34=1.2153 C33-N35=1.3836 O34-C33=1.2153 N35-Mo2=2.1929 N35-C33=1.3836 N35-C36=1.3327 C36-N1=1.3037 C36-Mo2=2.5665 C36-N35=1.3327 C36-H71=1.0914 C37-C27=1.3885 C37-C32=1.3868 C37-H72=1.0814 C38-C39=1.5020 C38-H73=1.0875 C38-H74=1.0876 C38-H75=1.0872 C39-C38=1.5020 C39-O40=1.2147 C39-C41=1.4923 O40-C39=1.2147 C41-C39=1.4923 C41-C42=1.3951 C41-C51=1.3933 C42-C41=1.3951 C42-C43=1.3830 C42-H76=1.0771 C43-C42=1.3830 C43-C44=1.3828 C43-H77=1.0787 C44-C43=1.3828 C44-F45=1.3524 C44-C46=1.3931 F45-C44=1.3524 C46-C44=1.3931 C46-C47=1.4934 C46-C51=1.3877 C47-C46=1.4934 C47-O48=1.2213 C47-N49=1.3604 O48-C47=1.2213 N49-C47=1.3604 N49-C50=1.2893 C50-N11=1.3280 C50-N49=1.2893 C50-H78=1.1030 C51-C41=1.3933 C51-C46=1.3877 C51-H79=1.0803 C52-C53=1.4959 C52-H80=1.0872 C52-H81=1.0890 C52-H82=1.0867 C53-C52=1.4959 C53-O54=1.2162 C53-C55=1.4907 O54-C53=1.2162 C55-C53=1.4907 C55-C56=1.3940 C55-C65=1.3914 C56-C55=1.3940 C56-C57=1.3827 C56-H83=1.0771 C57-C56=1.3827 C57-C58=1.3815 C57-H84=1.0785 C58-C57=1.3815 C58-F59=1.3514 C58-C60=1.3951 F59-C58=1.3514 C60-C58=1.3951 C60-C61=1.4882 C60-C65=1.3876 C61-C60=1.4882 C61-O62=1.2137 C61-N63=1.3866 O62-C61=1.2137 N63-Mo2=2.3429 N63-C61=1.3866 N63-C64=1.3124 C64-Mo2=2.6088 C64-N3=1.3095 C64-N63=1.3124 C64-H85=1.0912 C65-C55=1.3914 C65-C60=1.3876 C65-H86=1.0796 H66-C24=1.0912 H67-C24=1.0869 H68-C24=1.0877 H69-C28=1.0786 H70-C29=1.0787 H71-C36=1.0914 H72-C37=1.0814 H73-C38=1.0875 H74-C38=1.0876 H75-C38=1.0872 H76-C42=1.0771 H77-C43=1.0787 H78-C50=1.1030 H79-C51=1.0803 H80-C52=1.0872 H81-C52=1.0890 H82-C52=1.0867 H83-C56=1.0771 H84-C57=1.0785 H85-C64=1.0912 H86-C65=1.0796 N87-Mo2=2.4045 N87-H88=1.0238 N87-H89=1.0239 N87-H90=1.0303 H88-N87=1.0238 H89-N87=1.0239 H90-N87=1.0303 C H Rav=1.0887 sigma=0.0070 Rmin=1.0771 Rmax=1.1030 33 C C Rav=1.4342 sigma=0.0564 Rmin=1.3815 Rmax=1.5373 30 N H Rav=1.0260 sigma=0.0031 Rmin=1.0238 Rmax=1.0303 3 N C Rav=1.3858 sigma=0.0697 Rmin=1.2893 Rmax=1.4914 15 O C Rav=1.2178 sigma=0.0043 Rmin=1.2137 Rmax=1.2258 6 F C Rav=1.3470 sigma=0.0070 Rmin=1.3371 Rmax=1.3524 3 Mo C Rav=2.5877 sigma=0.0212 Rmin=2.5665 Rmax=2.6088 2 Mo N Rav=2.1709 sigma=0.1678 Rmin=1.9792 Rmax=2.4045 7 selected bond angles (degree) -------------------- C8-N1-Mo2=130.87 C36-N1-Mo2= 99.72 C36-N1-C8=128.19 N3-Mo2-N1= 98.97 N6-Mo2-N1= 70.22 N6-Mo2-N3= 75.49 N11-Mo2-N1=140.17 N11-Mo2-N3= 93.35 N11-Mo2-N6= 76.62 N35-Mo2-N1= 61.05 N35-Mo2-N3= 90.79 N35-Mo2-N6=126.40 N35-Mo2-N11=156.84 C36-Mo2-N1= 30.04 C36-Mo2-N3= 92.70 C36-Mo2-N6= 96.78 C36-Mo2-N11=169.62 C36-Mo2-N35= 31.28 N63-Mo2-N1=138.90 N63-Mo2-N3= 59.44 N63-Mo2-N6=126.90 N63-Mo2-N11= 79.36 N63-Mo2-N35= 83.21 N63-Mo2-C36=111.00 C64-Mo2-N1=120.83 C64-Mo2-N3= 29.32 C64-Mo2-N6=101.58 C64-Mo2-N11= 86.56 C64-Mo2-N35= 85.97 C64-Mo2-C36=102.76 C64-Mo2-N63= 30.13 N87-Mo2-N1= 83.61 N87-Mo2-N3=176.60 N87-Mo2-N6=103.47 N87-Mo2-N11= 83.26 N87-Mo2-N35= 92.40 N87-Mo2-C36= 90.63 N87-Mo2-N63=119.81 N87-Mo2-C64=149.89 C4-N3-Mo2=127.28 C64-N3-Mo2=102.65 C64-N3-C4=125.26 C5-C4-N3=106.08 H20-C4-N3=111.71 H20-C4-C5=109.68 H21-C4-N3=109.67 H21-C4-C5=111.81 H21-C4-H20=107.92 N6-C5-C4=113.21 H22-C5-C4=107.81 H22-C5-N6=108.44 H23-C5-C4=109.88 H23-C5-N6=109.54 H23-C5-H22=107.80 C5-N6-Mo2=107.89 C7-N6-Mo2=109.59 C7-N6-C5=107.62 C9-N6-Mo2=109.89 C9-N6-C5=111.65 C9-N6-C7=110.13 C8-C7-N6=109.07 H14-C7-N6=108.15 H14-C7-C8=109.03 H15-C7-N6=110.56 H15-C7-C8=111.23 H15-C7-H14=108.73 C7-C8-N1=103.83 H12-C8-N1=111.14 H12-C8-C7=110.20 H13-C8-N1=111.22 H13-C8-C7=113.11 H13-C8-H12=107.39 C10-C9-N6=109.71 H18-C9-N6=111.37 H18-C9-C10=110.68 H19-C9-N6=108.79 H19-C9-C10=107.64 H19-C9-H18=108.54 N11-C10-C9=106.98 H16-C10-C9=112.51 H16-C10-N11=108.57 H17-C10-C9=110.72 H17-C10-N11=109.63 H17-C10-H16=108.38 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=271.91 N3-Mo2-N1-C36= 79.77 N6-Mo2-N1-C8=342.87 N6-Mo2-N1-C36=150.73 N11-Mo2-N1-C8= 18.27 N11-Mo2-N1-C36=186.13 N35-Mo2-N1-C8=186.00 N35-Mo2-N1-C36=353.87 C36-Mo2-N1-C8=192.14 N63-Mo2-N1-C8=218.92 N63-Mo2-N1-C36= 26.78 C64-Mo2-N1-C8=250.93 C64-Mo2-N1-C36= 58.79 N87-Mo2-N1-C8= 89.68 N87-Mo2-N1-C36=257.55 C4-N3-Mo2-N1= 62.75 C4-N3-Mo2-N6=356.00 C4-N3-Mo2-N11=280.75 C4-N3-Mo2-N35=123.55 C4-N3-Mo2-C36= 92.31 C4-N3-Mo2-N63=205.19 C4-N3-Mo2-C64=203.87 C4-N3-Mo2-N87=283.40 C64-N3-Mo2-N1=218.88 C64-N3-Mo2-N6=152.13 C64-N3-Mo2-N11= 76.88 C64-N3-Mo2-N35=279.68 C64-N3-Mo2-C36=248.44 C64-N3-Mo2-N63= 1.32 C64-N3-Mo2-N87= 79.53 C5-C4-N3-Mo2=346.90 C5-C4-N3-C64=195.82 H20-C4-N3-Mo2=227.43 H20-C4-N3-C64= 76.34 H21-C4-N3-Mo2=107.82 H21-C4-N3-C64=316.73 N6-C5-C4-N3= 31.14 N6-C5-C4-H20=151.93 N6-C5-C4-H21=271.62 H22-C5-C4-N3=271.19 H22-C5-C4-H20= 31.98 H22-C5-C4-H21=151.67 H23-C5-C4-N3=153.96 H23-C5-C4-H20=274.75 H23-C5-C4-H21= 34.44 C5-N6-Mo2-N1=275.21 C5-N6-Mo2-N3= 20.53 C5-N6-Mo2-N11=117.63 C5-N6-Mo2-N35=300.50 C5-N6-Mo2-C36=289.48 C5-N6-Mo2-N63= 52.21 C5-N6-Mo2-C64= 34.04 C5-N6-Mo2-N87=197.20 C7-N6-Mo2-N1= 32.11 C7-N6-Mo2-N3=137.43 C7-N6-Mo2-N11=234.53 C7-N6-Mo2-N35= 57.40 C7-N6-Mo2-C36= 46.38 C7-N6-Mo2-N63=169.11 C7-N6-Mo2-C64=150.95 C7-N6-Mo2-N87=314.10 C9-N6-Mo2-N1=153.26 C9-N6-Mo2-N3=258.58 C9-N6-Mo2-N11=355.68 C9-N6-Mo2-N35=178.55 C9-N6-Mo2-C36=167.53 C9-N6-Mo2-N63=290.27 C9-N6-Mo2-C64=272.10 C9-N6-Mo2-N87= 75.25 Mo2-N6-C5-C4=325.67 Mo2-N6-C5-H22= 85.25 Mo2-N6-C5-H23=202.66 C7-N6-C5-C4=207.49 C7-N6-C5-H22=327.08 C7-N6-C5-H23= 84.48 C9-N6-C5-C4= 86.52 C9-N6-C5-H22=206.11 C9-N6-C5-H23=323.51 C8-C7-N6-Mo2=315.76 C8-C7-N6-C5= 72.83 C8-C7-N6-C9=194.75 H14-C7-N6-Mo2= 74.21 H14-C7-N6-C5=191.28 H14-C7-N6-C9=313.20 H15-C7-N6-Mo2=193.15 H15-C7-N6-C5=310.22 H15-C7-N6-C9= 72.14 C7-C8-N1-Mo2=357.91 C7-C8-N1-C36=193.19 H12-C8-N1-Mo2=239.46 H12-C8-N1-C36= 74.74 H13-C8-N1-Mo2=119.86 H13-C8-N1-C36=315.14 N1-C8-C7-N6= 30.82 N1-C8-C7-H14=272.92 N1-C8-C7-H15=153.02 H12-C8-C7-N6=149.92 H12-C8-C7-H14= 32.02 H12-C8-C7-H15=272.12 H13-C8-C7-N6=270.13 H13-C8-C7-H14=152.23 H13-C8-C7-H15= 32.34 C10-C9-N6-Mo2= 27.25 C10-C9-N6-C5=267.58 C10-C9-N6-C7=148.08 H18-C9-N6-Mo2=150.14 H18-C9-N6-C5= 30.47 H18-C9-N6-C7=270.97 H19-C9-N6-Mo2=269.73 H19-C9-N6-C5=150.06 H19-C9-N6-C7= 30.56 N11-C10-C9-N6=316.55 N11-C10-C9-H18=193.25 N11-C10-C9-H19= 74.79 H16-C10-C9-N6= 75.70 H16-C10-C9-H18=312.40 H16-C10-C9-H19=193.93 H17-C10-C9-N6=197.14 H17-C10-C9-H18= 73.84 H17-C10-C9-H19=315.37 CMA Distance (Angstroems) --------------------------- R(CMA): 2.9160 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 258 : : # atomic orbitals 257 : : # shells 145 : : # electrons 282 : : 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 -161.3631694 -0.161363E+03 0.161E-04 1.25 0.0 T 2 -161.3631694 0.917169E-10 0.220E-04 1.25 47.9 T 3 -161.3631694 -0.217995E-09 0.607E-05 1.25 173.6 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8648858 -23.5347 ... ... ... ... 136 2.0000 -0.4353181 -11.8456 137 2.0000 -0.4328138 -11.7775 138 2.0000 -0.4251604 -11.5692 139 2.0000 -0.4210108 -11.4563 140 2.0000 -0.4146790 -11.2840 141 1.0000 -0.3757531 -10.2248 142 1.0000 -0.3729346 -10.1481 (HOMO) 143 -0.3269945 -8.8980 (LUMO) 144 -0.3236900 -8.8081 145 -0.3190894 -8.6829 146 -0.3103704 -8.4456 147 -0.3097372 -8.4284 ... ... ... 257 1.5749164 42.8557 ------------------------------------------------------------- HL-Gap 0.0459401 Eh 1.2501 eV Fermi-level -0.3725972 Eh -10.1389 eV transition dipole moment (au) for excitation: 141 142 X Y Z 0.2329 -0.1273 -0.1966 total (au/Debye): 0.330 0.840 dE (eV) : 0.077 oscillator strength : 0.28988E-03 SCC (total) 0 d, 0 h, 0 min, 0.095 sec SCC setup ... 0 min, 0.001 sec ( 1.360%) Dispersion ... 0 min, 0.001 sec ( 1.027%) classical contributions ... 0 min, 0.000 sec ( 0.112%) integral evaluation ... 0 min, 0.007 sec ( 7.256%) iterations ... 0 min, 0.026 sec ( 26.980%) molecular gradient ... 0 min, 0.028 sec ( 28.916%) printout ... 0 min, 0.033 sec ( 34.319%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -159.380247887287 Eh :: :: total w/o Gsasa/hb -159.341439379990 Eh :: :: gradient norm 0.000379203047 Eh/a0 :: :: HOMO-LUMO gap 1.250093810947 eV :: ::.................................................:: :: SCC energy -161.363169397152 Eh :: :: -> isotropic ES 0.371849004028 Eh :: :: -> anisotropic ES -0.029794979104 Eh :: :: -> anisotropic XC 0.049664659638 Eh :: :: -> dispersion -0.137325027145 Eh :: :: -> Gsolv -0.114697706034 Eh :: :: -> Gelec -0.075889198737 Eh :: :: -> Gsasa -0.043332387168 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.976361707672 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.999999999937 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00038 estimated CPU time 38.57 min estimated wall time 3.21 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -5.19 9.87 17.54 20.55 29.44 30.19 eigval : 37.31 39.50 43.30 49.47 55.56 58.59 eigval : 66.91 71.41 79.10 86.05 93.60 96.62 eigval : 99.77 103.07 105.94 111.85 113.20 120.72 eigval : 124.40 131.08 133.51 136.29 145.31 150.19 eigval : 153.28 163.97 173.09 183.87 196.58 199.81 eigval : 205.85 207.13 214.60 223.06 224.91 234.30 eigval : 240.33 241.90 250.53 253.23 266.54 272.86 eigval : 275.31 285.16 290.20 292.95 294.92 304.06 eigval : 311.03 315.13 317.28 323.39 325.34 327.65 eigval : 333.78 340.25 358.85 362.96 381.36 382.02 eigval : 403.88 417.84 421.62 428.32 443.05 446.79 eigval : 451.80 455.26 471.10 472.36 481.66 484.71 eigval : 494.02 502.87 510.42 531.15 552.79 557.04 eigval : 558.17 558.89 563.34 571.74 578.57 587.27 eigval : 593.80 599.78 617.48 621.67 627.65 631.07 eigval : 641.90 647.56 665.72 668.64 679.69 682.37 eigval : 698.36 710.65 721.72 728.03 730.25 747.26 eigval : 786.58 806.90 814.00 822.59 823.66 828.20 eigval : 829.50 833.11 850.49 854.16 856.58 860.64 eigval : 889.22 890.46 896.33 902.84 905.68 913.26 eigval : 915.10 927.55 929.62 936.94 975.40 976.91 eigval : 979.40 983.40 987.70 993.15 998.34 1004.06 eigval : 1025.28 1040.67 1041.66 1054.65 1060.85 1065.27 eigval : 1070.13 1085.68 1096.26 1099.31 1101.33 1113.35 eigval : 1118.96 1122.28 1125.73 1131.78 1145.21 1147.77 eigval : 1149.35 1155.62 1175.45 1178.41 1181.15 1186.88 eigval : 1191.48 1192.87 1200.94 1202.62 1208.85 1216.84 eigval : 1219.17 1223.63 1224.46 1228.40 1262.92 1265.34 eigval : 1267.01 1273.96 1279.03 1281.98 1292.97 1300.29 eigval : 1303.11 1326.25 1328.83 1331.52 1336.56 1349.31 eigval : 1355.50 1356.07 1356.20 1360.21 1385.58 1393.45 eigval : 1395.75 1400.49 1403.81 1426.09 1428.97 1433.79 eigval : 1435.76 1437.29 1439.62 1443.45 1446.28 1447.57 eigval : 1452.19 1453.09 1456.72 1458.57 1460.00 1463.62 eigval : 1466.00 1520.77 1538.94 1540.12 1542.34 1557.46 eigval : 1565.41 1567.42 1571.58 1577.10 1577.70 1591.45 eigval : 1656.28 1658.14 1664.03 1672.56 1695.33 1698.41 eigval : 2806.60 2905.39 2908.66 2922.48 2928.68 2932.28 eigval : 2940.21 2941.72 2951.69 2954.41 2957.24 2960.18 eigval : 2964.65 2968.88 2992.20 2995.27 3015.37 3029.72 eigval : 3031.17 3033.22 3041.11 3054.85 3055.73 3058.84 eigval : 3072.36 3095.61 3100.98 3106.83 3107.40 3109.02 eigval : 3116.17 3125.00 3125.18 3194.36 3322.78 3327.33 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8648855 -23.5347 ... ... ... ... 130 2.0000 -0.4505522 -12.2601 131 2.0000 -0.4481410 -12.1945 132 2.0000 -0.4468041 -12.1582 133 2.0000 -0.4447684 -12.1028 134 2.0000 -0.4435983 -12.0709 135 2.0000 -0.4382931 -11.9266 136 2.0000 -0.4353181 -11.8456 137 2.0000 -0.4328138 -11.7775 138 2.0000 -0.4251602 -11.5692 139 2.0000 -0.4210109 -11.4563 140 2.0000 -0.4146790 -11.2840 141 1.0000 -0.3757531 -10.2248 142 1.0000 -0.3729345 -10.1481 (HOMO) 143 -0.3269944 -8.8980 (LUMO) 144 -0.3236899 -8.8080 145 -0.3190893 -8.6829 146 -0.3103702 -8.4456 147 -0.3097372 -8.4284 148 -0.2992764 -8.1437 149 -0.2875433 -7.8245 150 -0.2840232 -7.7287 151 -0.2756739 -7.5015 152 -0.2700224 -7.3477 153 -0.2519829 -6.8568 ... ... ... 257 1.5749164 42.8557 ------------------------------------------------------------- HL-Gap 0.0459401 Eh 1.2501 eV Fermi-level -0.3725972 Eh -10.1389 eV # Z covCN q C6AA α(0) 1 7 N 2.769 -0.172 24.727 7.385 2 42 Mo 7.036 0.386 371.349 39.634 3 7 N 2.738 -0.195 25.217 7.458 4 6 C 3.780 -0.001 20.616 6.468 5 6 C 3.797 -0.043 21.346 6.579 6 7 N 3.492 -0.087 22.924 7.111 7 6 C 3.801 -0.037 21.232 6.560 8 6 C 3.763 -0.012 20.828 6.505 9 6 C 3.785 -0.034 21.192 6.557 10 6 C 3.847 -0.020 20.898 6.503 11 7 N 2.685 -0.206 25.483 7.497 12 1 H 0.924 0.114 1.666 2.018 13 1 H 0.924 0.105 1.739 2.062 14 1 H 0.924 0.111 1.687 2.031 15 1 H 0.924 0.126 1.566 1.957 16 1 H 0.924 0.100 1.783 2.088 17 1 H 0.924 0.108 1.717 2.049 18 1 H 0.924 0.120 1.615 1.987 19 1 H 0.924 0.108 1.714 2.047 20 1 H 0.924 0.101 1.773 2.082 21 1 H 0.924 0.096 1.820 2.109 22 1 H 0.924 0.108 1.712 2.046 23 1 H 0.924 0.123 1.586 1.970 24 6 C 3.754 -0.154 23.548 6.919 25 6 C 2.821 0.244 22.918 7.844 26 8 O 0.858 -0.430 22.295 6.331 27 6 C 2.967 -0.017 28.433 8.746 28 6 C 2.921 -0.016 28.418 8.742 29 6 C 2.915 -0.036 28.885 8.813 30 6 C 2.785 0.199 23.772 7.986 31 9 F 0.787 -0.201 11.246 3.961 32 6 C 2.969 -0.027 28.680 8.784 33 6 C 2.777 0.302 21.880 7.661 34 8 O 0.857 -0.412 21.914 6.276 35 7 N 2.729 -0.228 25.986 7.571 36 6 C 3.364 0.133 22.326 7.406 37 6 C 2.942 -0.025 28.620 8.774 38 6 C 3.754 -0.147 23.397 6.897 39 6 C 2.818 0.242 22.965 7.852 40 8 O 0.858 -0.397 21.630 6.235 41 6 C 2.967 -0.012 28.322 8.729 42 6 C 2.924 -0.022 28.549 8.762 43 6 C 2.915 -0.044 29.099 8.846 44 6 C 2.788 0.174 24.242 8.065 45 9 F 0.787 -0.224 11.491 4.004 46 6 C 2.972 -0.031 28.761 8.797 47 6 C 2.786 0.296 21.979 7.679 48 8 O 0.857 -0.463 22.987 6.428 49 7 N 1.840 -0.278 28.068 7.851 50 6 C 2.926 0.163 24.478 8.114 51 6 C 2.934 -0.010 28.256 8.718 52 6 C 3.754 -0.149 23.430 6.902 53 6 C 2.819 0.245 22.902 7.841 54 8 O 0.858 -0.396 21.599 6.231 55 6 C 2.968 -0.006 28.158 8.704 56 6 C 2.924 -0.007 28.187 8.707 57 6 C 2.915 -0.033 28.813 8.802 58 6 C 2.788 0.177 24.200 8.058 59 9 F 0.787 -0.214 11.380 3.985 60 6 C 2.968 -0.037 28.905 8.819 61 6 C 2.776 0.304 21.848 7.656 62 8 O 0.858 -0.409 21.856 6.268 63 7 N 2.616 -0.223 25.891 7.557 64 6 C 3.308 0.151 23.036 7.669 65 6 C 2.935 -0.014 28.356 8.733 66 1 H 0.924 0.119 1.622 1.992 67 1 H 0.925 0.079 1.992 2.207 68 1 H 0.925 0.099 1.797 2.096 69 1 H 0.926 0.101 1.777 2.085 70 1 H 0.926 0.093 1.854 2.130 71 1 H 0.924 0.087 1.912 2.163 72 1 H 0.925 0.086 1.922 2.168 73 1 H 0.925 0.088 1.898 2.155 74 1 H 0.925 0.087 1.908 2.160 75 1 H 0.925 0.073 2.057 2.243 76 1 H 0.926 0.088 1.894 2.152 77 1 H 0.926 0.088 1.896 2.153 78 1 H 0.923 0.044 2.392 2.419 79 1 H 0.926 0.077 2.006 2.215 80 1 H 0.925 0.081 1.966 2.193 81 1 H 0.925 0.097 1.811 2.105 82 1 H 0.925 0.087 1.907 2.160 83 1 H 0.926 0.094 1.845 2.124 84 1 H 0.926 0.088 1.902 2.157 85 1 H 0.924 0.066 2.126 2.280 86 1 H 0.926 0.077 2.014 2.219 87 7 N 3.252 -0.319 28.201 7.887 88 1 H 0.859 0.208 1.067 1.618 89 1 H 0.859 0.214 1.038 1.596 90 1 H 0.859 0.232 0.959 1.534 Mol. C6AA /au·bohr⁶ : 105314.179490 Mol. C8AA /au·bohr⁸ : 2860820.304154 Mol. α(0) /au : 509.640625 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 3.485 -- 36 C 1.448 8 C 0.990 2 Mo 0.772 35 N 0.123 2 42 Mo 5.546 -- 11 N 0.851 3 N 0.779 1 N 0.772 35 N 0.571 6 N 0.558 87 N 0.458 63 N 0.445 3 7 N 3.454 -- 64 C 1.397 4 C 0.980 2 Mo 0.779 63 N 0.148 4 6 C 3.956 -- 5 C 0.990 3 N 0.980 20 H 0.946 21 H 0.945 5 6 C 3.945 -- 4 C 0.990 6 N 0.953 23 H 0.953 22 H 0.950 6 7 N 3.560 -- 7 C 0.964 9 C 0.960 5 C 0.953 2 Mo 0.558 7 6 C 3.944 -- 8 C 0.988 6 N 0.964 15 H 0.953 14 H 0.944 8 6 C 3.955 -- 1 N 0.990 7 C 0.988 13 H 0.942 12 H 0.938 9 6 C 3.944 -- 10 C 0.990 6 N 0.960 18 H 0.952 19 H 0.950 10 6 C 3.958 -- 9 C 0.990 11 N 0.973 17 H 0.949 16 H 0.932 11 7 N 3.438 -- 50 C 1.339 10 C 0.973 2 Mo 0.851 49 N 0.116 12 1 H 0.983 -- 8 C 0.938 13 1 H 0.987 -- 8 C 0.942 14 1 H 0.987 -- 7 C 0.944 15 1 H 0.981 -- 7 C 0.953 16 1 H 0.985 -- 10 C 0.932 17 1 H 0.988 -- 10 C 0.949 18 1 H 0.984 -- 9 C 0.952 19 1 H 0.988 -- 9 C 0.950 20 1 H 0.985 -- 4 C 0.946 21 1 H 0.987 -- 4 C 0.945 22 1 H 0.988 -- 5 C 0.950 23 1 H 0.984 -- 5 C 0.953 24 6 C 3.984 -- 25 C 1.047 67 H 0.980 68 H 0.946 66 H 0.917 25 6 C 3.909 -- 26 O 1.733 24 C 1.047 27 C 1.027 26 8 O 2.025 -- 25 C 1.733 27 6 C 3.986 -- 37 C 1.398 28 C 1.357 25 C 1.027 28 6 C 3.973 -- 29 C 1.464 27 C 1.357 69 H 0.958 29 6 C 3.982 -- 28 C 1.464 30 C 1.381 70 H 0.961 30 6 C 3.881 -- 29 C 1.381 32 C 1.334 31 F 0.986 31 9 F 1.126 -- 30 C 0.986 32 6 C 3.985 -- 37 C 1.395 30 C 1.334 33 C 0.996 33 6 C 3.929 -- 34 O 1.704 35 N 1.115 32 C 0.996 34 8 O 2.005 -- 33 C 1.704 35 N 0.112 35 7 N 3.383 -- 36 C 1.318 33 C 1.115 2 Mo 0.571 1 N 0.123 34 O 0.112 36 6 C 3.858 -- 1 N 1.448 35 N 1.318 71 H 0.920 37 6 C 3.984 -- 27 C 1.398 32 C 1.395 72 H 0.913 38 6 C 3.991 -- 39 C 1.017 75 H 0.982 73 H 0.954 74 H 0.953 39 6 C 3.914 -- 40 O 1.806 38 C 1.017 41 C 1.015 40 8 O 2.041 -- 39 C 1.806 41 6 C 3.987 -- 51 C 1.393 42 C 1.382 39 C 1.015 42 6 C 3.982 -- 43 C 1.449 41 C 1.382 76 H 0.961 43 6 C 3.985 -- 42 C 1.449 44 C 1.401 77 H 0.962 51 C 0.101 44 6 C 3.886 -- 43 C 1.401 46 C 1.347 45 F 0.958 45 9 F 1.087 -- 44 C 0.958 46 6 C 3.984 -- 51 C 1.408 44 C 1.347 47 C 0.985 47 6 C 3.936 -- 48 O 1.672 49 N 1.189 46 C 0.985 48 8 O 1.975 -- 47 C 1.672 49 N 0.130 49 7 N 3.108 -- 50 C 1.542 47 C 1.189 48 O 0.130 11 N 0.116 50 6 C 3.950 -- 49 N 1.542 11 N 1.339 78 H 0.881 51 6 C 3.981 -- 46 C 1.408 41 C 1.393 79 H 0.961 43 C 0.101 52 6 C 3.989 -- 53 C 1.025 80 H 0.979 82 H 0.959 81 H 0.940 53 6 C 3.915 -- 54 O 1.791 52 C 1.025 55 C 1.014 54 8 O 2.041 -- 53 C 1.791 55 6 C 3.986 -- 65 C 1.398 56 C 1.379 53 C 1.014 56 6 C 3.978 -- 57 C 1.443 55 C 1.379 83 H 0.960 57 6 C 3.985 -- 56 C 1.443 58 C 1.404 84 H 0.961 65 C 0.101 58 6 C 3.887 -- 57 C 1.404 60 C 1.335 59 F 0.959 59 9 F 1.106 -- 58 C 0.959 60 6 C 3.983 -- 65 C 1.400 58 C 1.335 61 C 0.991 61 6 C 3.926 -- 62 O 1.732 63 N 1.091 60 C 0.991 62 8 O 2.026 -- 61 C 1.732 63 N 0.102 63 7 N 3.341 -- 64 C 1.421 61 C 1.091 2 Mo 0.445 3 N 0.148 62 O 0.102 64 6 C 3.913 -- 63 N 1.421 3 N 1.397 85 H 0.927 65 6 C 3.980 -- 60 C 1.400 55 C 1.398 86 H 0.957 57 C 0.101 66 1 H 0.985 -- 24 C 0.917 67 1 H 0.993 -- 24 C 0.980 68 1 H 0.990 -- 24 C 0.946 69 1 H 0.989 -- 28 C 0.958 70 1 H 0.990 -- 29 C 0.961 71 1 H 0.990 -- 36 C 0.920 72 1 H 0.992 -- 37 C 0.913 73 1 H 0.992 -- 38 C 0.954 74 1 H 0.992 -- 38 C 0.953 75 1 H 0.994 -- 38 C 0.982 76 1 H 0.992 -- 42 C 0.961 77 1 H 0.991 -- 43 C 0.962 78 1 H 0.997 -- 50 C 0.881 79 1 H 0.994 -- 51 C 0.961 80 1 H 0.993 -- 52 C 0.979 81 1 H 0.990 -- 52 C 0.940 82 1 H 0.992 -- 52 C 0.959 83 1 H 0.991 -- 56 C 0.960 84 1 H 0.991 -- 57 C 0.961 85 1 H 0.993 -- 64 C 0.927 86 1 H 0.994 -- 65 C 0.957 87 7 N 3.354 -- 88 H 0.935 89 H 0.929 90 H 0.893 2 Mo 0.458 88 1 H 0.955 -- 87 N 0.935 89 1 H 0.953 -- 87 N 0.929 90 1 H 0.945 -- 87 N 0.893 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -3.532 8.745 9.982 full: -3.873 8.169 9.766 33.826 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -71.918 -68.304 -14.514 -41.839 124.901 86.432 q+dip: -62.742 -64.059 -18.949 -49.319 111.565 81.691 full: -63.270 -64.943 -21.787 -54.534 114.460 85.057 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 829.6774126 center of mass at/Å : -5.6846011 2.6694159 3.4825366 moments of inertia/u·Å² : 0.7258159E+04 0.1196536E+05 0.1594339E+05 rotational constants/cm⁻¹ : 0.2322577E-02 0.1408870E-02 0.1057343E-02 * 83 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 2.0016037 (max) 2 42 Mo 3 7 N 1.9877224 3 7 N 4 6 C 1.4398763 4 6 C 5 6 C 1.5349572 5 6 C 6 7 N 1.4913797 6 7 N 7 6 C 1.4803385 1 7 N 8 6 C 1.4359143 7 6 C 8 6 C 1.5373112 6 7 N 9 6 C 1.4773172 9 6 C 10 6 C 1.5240977 2 42 Mo 11 7 N 1.9791958 10 6 C 11 7 N 1.4565075 8 6 C 12 1 H 1.0968768 8 6 C 13 1 H 1.0968688 7 6 C 14 1 H 1.0941417 7 6 C 15 1 H 1.0948139 10 6 C 16 1 H 1.0955463 10 6 C 17 1 H 1.0952006 9 6 C 18 1 H 1.0931898 9 6 C 19 1 H 1.0939433 4 6 C 20 1 H 1.0971313 4 6 C 21 1 H 1.0969097 5 6 C 22 1 H 1.0915590 5 6 C 23 1 H 1.0937281 24 6 C 25 6 C 1.4854834 25 6 C 26 8 O 1.2258006 27 6 C 28 6 C 1.3980540 28 6 C 29 6 C 1.3823965 29 6 C 30 6 C 1.3881833 30 6 C 31 9 F 1.3371220 30 6 C 32 6 C 1.3950781 33 6 C 34 8 O 1.2153261 33 6 C 35 7 N 1.3835860 1 7 N 36 6 C 1.3036716 35 7 N 36 6 C 1.3326804 27 6 C 37 6 C 1.3885351 32 6 C 37 6 C 1.3868497 39 6 C 40 8 O 1.2147174 41 6 C 42 6 C 1.3951326 42 6 C 43 6 C 1.3830419 43 6 C 44 6 C 1.3827937 44 6 C 46 6 C 1.3931082 47 6 C 48 8 O 1.2212559 47 6 C 49 7 N 1.3604133 11 7 N 50 6 C 1.3280009 49 7 N 50 6 C 1.2893013 41 6 C 51 6 C 1.3933220 46 6 C 51 6 C 1.3876867 53 6 C 54 8 O 1.2162369 55 6 C 56 6 C 1.3939983 56 6 C 57 6 C 1.3826917 57 6 C 58 6 C 1.3815169 58 6 C 60 6 C 1.3951144 61 6 C 62 8 O 1.2136562 61 6 C 63 7 N 1.3865872 3 7 N 64 6 C 1.3094966 63 7 N 64 6 C 1.3124355 55 6 C 65 6 C 1.3914081 60 6 C 65 6 C 1.3875953 24 6 C 66 1 H 1.0912450 24 6 C 67 1 H 1.0869168 24 6 C 68 1 H 1.0876895 28 6 C 69 1 H 1.0786056 29 6 C 70 1 H 1.0786675 36 6 C 71 1 H 1.0914468 37 6 C 72 1 H 1.0813649 38 6 C 73 1 H 1.0875450 38 6 C 74 1 H 1.0875673 38 6 C 75 1 H 1.0872016 42 6 C 76 1 H 1.0771126 43 6 C 77 1 H 1.0786503 50 6 C 78 1 H 1.1029565 51 6 C 79 1 H 1.0802933 52 6 C 80 1 H 1.0872012 52 6 C 81 1 H 1.0889510 52 6 C 82 1 H 1.0867237 56 6 C 83 1 H 1.0770769 57 6 C 84 1 H 1.0785098 64 6 C 85 1 H 1.0911606 65 6 C 86 1 H 1.0796093 87 7 N 88 1 H 1.0237559 (min) 87 7 N 89 1 H 1.0239072 87 7 N 90 1 H 1.0303388 * 7 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 33 1.0886789 1.1029565 1.0770769 6 C 6 C 22 1.4131071 1.5373112 1.3815169 1 H 7 N 3 1.0260006 1.0303388 1.0237559 6 C 7 N 15 1.3858338 1.4913797 1.2893013 6 C 8 O 6 1.2178322 1.2258006 1.2136562 6 C 9 F 1 1.3371220 1.3371220 1.3371220 7 N 42 Mo 3 1.9895073 2.0016037 1.9791958 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -5.19 9.87 17.54 20.55 29.44 30.19 eigval : 37.31 39.50 43.30 49.47 55.56 58.59 eigval : 66.91 71.41 79.10 86.05 93.60 96.62 eigval : 99.77 103.07 105.94 111.85 113.20 120.72 eigval : 124.40 131.08 133.51 136.29 145.31 150.19 eigval : 153.28 163.97 173.09 183.87 196.58 199.81 eigval : 205.85 207.13 214.60 223.06 224.91 234.30 eigval : 240.33 241.90 250.53 253.23 266.54 272.86 eigval : 275.31 285.16 290.20 292.95 294.92 304.06 eigval : 311.03 315.13 317.28 323.39 325.34 327.65 eigval : 333.78 340.25 358.85 362.96 381.36 382.02 eigval : 403.88 417.84 421.62 428.32 443.05 446.79 eigval : 451.80 455.26 471.10 472.36 481.66 484.71 eigval : 494.02 502.87 510.42 531.15 552.79 557.04 eigval : 558.17 558.89 563.34 571.74 578.57 587.27 eigval : 593.80 599.78 617.48 621.67 627.65 631.07 eigval : 641.90 647.56 665.72 668.64 679.69 682.37 eigval : 698.36 710.65 721.72 728.03 730.25 747.26 eigval : 786.58 806.90 814.00 822.59 823.66 828.20 eigval : 829.50 833.11 850.49 854.16 856.58 860.64 eigval : 889.22 890.46 896.33 902.84 905.68 913.26 eigval : 915.10 927.55 929.62 936.94 975.40 976.91 eigval : 979.40 983.40 987.70 993.15 998.34 1004.06 eigval : 1025.28 1040.67 1041.66 1054.65 1060.85 1065.27 eigval : 1070.13 1085.68 1096.26 1099.31 1101.33 1113.35 eigval : 1118.96 1122.28 1125.73 1131.78 1145.21 1147.77 eigval : 1149.35 1155.62 1175.45 1178.41 1181.15 1186.88 eigval : 1191.48 1192.87 1200.94 1202.62 1208.85 1216.84 eigval : 1219.17 1223.63 1224.46 1228.40 1262.92 1265.34 eigval : 1267.01 1273.96 1279.03 1281.98 1292.97 1300.29 eigval : 1303.11 1326.25 1328.83 1331.52 1336.56 1349.31 eigval : 1355.50 1356.07 1356.20 1360.21 1385.58 1393.45 eigval : 1395.75 1400.49 1403.81 1426.09 1428.97 1433.79 eigval : 1435.76 1437.29 1439.62 1443.45 1446.28 1447.57 eigval : 1452.19 1453.09 1456.72 1458.57 1460.00 1463.62 eigval : 1466.00 1520.77 1538.94 1540.12 1542.34 1557.46 eigval : 1565.41 1567.42 1571.58 1577.10 1577.70 1591.45 eigval : 1656.28 1658.14 1664.03 1672.56 1695.33 1698.41 eigval : 2806.60 2905.39 2908.66 2922.48 2928.68 2932.28 eigval : 2940.21 2941.72 2951.69 2954.41 2957.24 2960.18 eigval : 2964.65 2968.88 2992.20 2995.27 3015.37 3029.72 eigval : 3031.17 3033.22 3041.11 3054.85 3055.73 3058.84 eigval : 3072.36 3095.61 3100.98 3106.83 3107.40 3109.02 eigval : 3116.17 3125.00 3125.18 3194.36 3322.78 3327.33 reduced masses (amu) 1: 14.33 2: 18.95 3: 23.29 4: 15.27 5: 17.86 6: 23.56 7: 14.39 8: 13.33 9: 13.36 10: 14.97 11: 13.14 12: 11.16 13: 11.80 14: 14.33 15: 15.10 16: 15.94 17: 13.94 18: 17.10 19: 16.73 20: 14.00 21: 16.24 22: 16.12 23: 12.38 24: 13.93 25: 16.05 26: 14.23 27: 14.81 28: 12.03 29: 13.55 30: 12.23 31: 13.34 32: 13.12 33: 10.81 34: 22.77 35: 12.38 36: 10.21 37: 12.09 38: 13.65 39: 19.37 40: 12.48 41: 35.52 42: 12.78 43: 20.54 44: 12.18 45: 15.02 46: 2.57 47: 12.24 48: 12.21 49: 14.64 50: 7.91 51: 23.41 52: 11.01 53: 15.52 54: 13.29 55: 14.29 56: 13.59 57: 16.98 58: 14.67 59: 13.47 60: 14.11 61: 13.84 62: 16.16 63: 14.17 64: 13.04 65: 13.56 66: 13.71 67: 16.32 68: 12.93 69: 14.03 70: 13.21 71: 20.63 72: 17.88 73: 12.06 74: 12.87 75: 12.03 76: 14.23 77: 14.12 78: 14.09 79: 11.72 80: 11.71 81: 10.71 82: 10.60 83: 11.87 84: 17.18 85: 11.05 86: 11.48 87: 13.65 88: 11.93 89: 11.21 90: 12.32 91: 12.31 92: 12.42 93: 11.04 94: 10.28 95: 9.67 96: 9.62 97: 7.23 98: 10.42 99: 11.23 100: 7.70 101: 11.58 102: 7.75 103: 10.97 104: 11.14 105: 10.97 106: 10.63 107: 11.29 108: 11.79 109: 12.20 110: 12.26 111: 11.78 112: 11.95 113: 11.99 114: 12.34 115: 6.23 116: 11.78 117: 7.93 118: 9.21 119: 7.75 120: 8.67 121: 4.97 122: 4.29 123: 6.55 124: 5.85 125: 3.72 126: 5.14 127: 8.78 128: 9.43 129: 6.17 130: 3.24 131: 11.38 132: 4.05 133: 3.93 134: 3.60 135: 6.27 136: 8.46 137: 8.50 138: 6.51 139: 6.08 140: 9.14 141: 6.01 142: 6.70 143: 6.55 144: 6.39 145: 7.05 146: 8.54 147: 7.67 148: 10.38 149: 10.15 150: 9.54 151: 10.20 152: 8.32 153: 7.29 154: 6.63 155: 8.56 156: 6.78 157: 9.16 158: 9.16 159: 7.45 160: 9.36 161: 6.59 162: 6.38 163: 3.68 164: 3.41 165: 4.81 166: 7.94 167: 6.80 168: 7.25 169: 4.09 170: 7.68 171: 6.46 172: 6.84 173: 5.35 174: 5.22 175: 8.22 176: 5.07 177: 4.62 178: 4.22 179: 10.71 180: 4.38 181: 11.12 182: 10.76 183: 4.72 184: 4.43 185: 4.06 186: 3.88 187: 3.88 188: 11.91 189: 11.93 190: 3.64 191: 11.09 192: 3.02 193: 3.22 194: 3.07 195: 3.25 196: 3.29 197: 12.26 198: 11.24 199: 10.80 200: 10.83 201: 11.23 202: 1.90 203: 1.68 204: 2.48 205: 2.31 206: 2.05 207: 7.92 208: 5.96 209: 3.22 210: 2.03 211: 2.01 212: 2.12 213: 10.04 214: 7.58 215: 2.65 216: 9.98 217: 2.01 218: 1.77 219: 12.40 220: 2.96 221: 11.45 222: 11.66 223: 11.72 224: 11.71 225: 11.87 226: 11.73 227: 11.75 228: 12.54 229: 13.12 230: 13.33 231: 13.44 232: 13.48 233: 13.31 234: 13.32 235: 1.71 236: 1.99 237: 1.98 238: 1.49 239: 1.49 240: 1.82 241: 1.79 242: 1.79 243: 1.78 244: 1.64 245: 1.72 246: 1.81 247: 1.81 248: 1.66 249: 1.78 250: 1.71 251: 1.78 252: 1.94 253: 1.59 254: 1.48 255: 1.56 256: 1.83 257: 1.75 258: 1.80 259: 1.79 260: 1.83 261: 1.83 262: 1.80 263: 1.82 264: 1.82 265: 1.89 266: 1.87 267: 1.86 268: 1.85 269: 1.99 270: 1.51 IR intensities (km·mol⁻¹) 1: 1.17 2: 1.37 3: 1.13 4: 0.15 5: 0.36 6: 3.68 7: 0.16 8: 1.97 9: 0.43 10: 0.27 11: 3.54 12: 11.23 13: 0.73 14: 1.29 15: 3.63 16: 6.10 17: 1.28 18: 8.26 19: 2.91 20: 1.10 21: 0.51 22: 6.34 23: 1.86 24: 6.36 25: 4.92 26: 3.50 27: 8.20 28: 9.40 29: 6.96 30: 10.92 31: 8.30 32: 5.88 33: 0.05 34: 6.17 35: 0.61 36: 7.92 37: 5.60 38: 11.54 39: 10.17 40: 0.31 41: 16.25 42: 1.89 43: 2.97 44: 0.99 45: 9.81 46: 1.78 47: 2.23 48: 1.21 49: 2.59 50: 4.92 51: 1.22 52: 6.73 53: 2.85 54: 2.32 55: 2.84 56: 0.35 57: 4.09 58: 3.39 59: 1.44 60: 10.21 61: 6.05 62: 4.14 63: 4.93 64: 1.94 65: 4.03 66: 2.55 67: 24.09 68: 13.12 69: 8.19 70: 8.06 71: 37.30 72: 17.90 73: 10.65 74: 4.46 75: 19.66 76: 17.17 77: 6.58 78: 16.75 79: 9.69 80: 10.47 81: 0.56 82: 4.24 83: 14.76 84: 19.46 85: 12.45 86: 11.95 87: 15.24 88: 14.44 89: 4.82 90: 69.39 91: 12.14 92:103.95 93: 7.17 94: 2.17 95: 4.69 96: 8.71 97: 85.64 98: 13.62 99: 31.29 100: 35.59 101: 45.59 102: 28.82 103: 18.04 104: 22.91 105: 4.32 106: 1.02 107: 3.15 108: 0.47 109: 4.16 110: 56.57 111: 37.05 112: 26.54 113: 28.00 114: 12.48 115: 26.55 116: 26.31 117: 13.34 118: 34.02 119: 41.67 120: 25.07 121: 33.59 122: 34.74 123: 18.66 124: 8.04 125: 14.29 126: 14.67 127: 24.14 128: 11.45 129: 1.56 130: 2.29 131: 23.69 132: 2.17 133: 1.85 134: 1.88 135:125.92 136: 26.54 137: 11.97 138: 37.95 139: 21.13 140: 9.50 141: 17.10 142: 51.64 143: 17.08 144: 30.53 145: 22.10 146: 8.49 147: 54.24 148: 42.09 149: 39.51 150: 26.16 151:181.76 152:114.07 153: 63.55 154: 15.65 155: 42.36 156: 23.99 157: 62.06 158: 54.28 159:284.57 160: 72.64 161: 53.24 162: 79.60 163: 1.80 164: 29.10 165: 36.61 166:357.28 167:235.86 168:432.93 169: 89.91 170:636.98 171: 54.28 172:222.96 173:226.99 174: 38.61 175: 44.86 176: 59.29 177: 42.53 178: 53.54 179: 84.41 180: 38.59 181:154.62 182:561.45 183: 4.34 184: 34.51 185: 4.25 186: 19.52 187: 21.10 188: 1.57 189: 1.53 190:328.05 191: 43.56 192: 13.36 193:141.88 194: 64.59 195: 1.33 196: 73.14 197:455.79 198: 38.93 199: 7.01 200: 58.97 201:117.42 202: 6.09 203: 16.40 204: 47.75 205: 20.71 206: 11.01 207:122.78 208: 71.62 209: 23.91 210: 33.66 211: 5.89 212: 13.39 213: 22.07 214: 31.10 215: 69.75 216: 31.37 217: 45.27 218: 41.01 219:126.47 220:100.18 221:630.86 222: 17.27 223: 51.57 224: 65.17 225:****** 226: 30.62 227:238.32 228:****** 229:331.79 230:544.21 231:559.94 232:966.45 233:554.31 234:515.11 235:115.24 236: 4.08 237: 0.78 238: 6.54 239: 3.05 240: 5.27 241: 4.82 242: 10.61 243: 3.61 244: 2.00 245: 4.28 246: 2.71 247: 12.60 248: 8.09 249: 59.58 250: 3.93 251: 1.43 252: 3.15 253: 2.11 254: 2.99 255: 1.00 256: 12.42 257: 17.38 258: 11.89 259: 19.67 260: 0.62 261: 0.80 262: 2.03 263: 1.41 264: 0.05 265: 2.10 266: 0.46 267: 2.30 268:265.90 269: 26.76 270: 83.26 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 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo inverting freq 1 5.1876888184374854 ................................................... : SETUP : :.................................................: : # frequencies 264 : : # imaginary freq. 0 : : linear? false : : only rotor calc. false : : symmetry c1 : : rotational number 1 : : scaling factor 1.0000000 : : rotor cutoff 50.0000000 cm⁻¹ : : imag. cutoff -20.0000000 cm⁻¹ : :.................................................: mode ω/cm⁻¹ T·S(HO)/kcal·mol⁻¹ T·S(FR)/kcal·mol⁻¹ T·S(vib) ------------------------------------------------------------------------ 1 5.19 -2.77729 ( 0.01%) -1.72767 ( 99.99%) -1.72780 2 9.87 -2.39645 ( 0.15%) -1.53727 ( 99.85%) -1.53857 3 17.54 -2.05574 ( 1.49%) -1.36687 ( 98.51%) -1.37715 4 20.55 -1.96199 ( 2.77%) -1.31997 ( 97.23%) -1.33777 5 29.44 -1.74913 ( 10.73%) -1.21342 ( 89.27%) -1.27092 6 30.19 -1.73436 ( 11.73%) -1.20602 ( 88.27%) -1.26799 7 37.31 -1.60913 ( 23.67%) -1.14327 ( 76.33%) -1.25352 8 39.50 -1.57537 ( 28.04%) -1.12634 ( 71.96%) -1.25225 9 43.30 -1.52117 ( 36.00%) -1.09916 ( 64.00%) -1.25108 10 49.47 -1.44256 ( 48.94%) -1.05969 ( 51.06%) -1.24706 11 55.56 -1.37420 ( 60.38%) -1.02533 ( 39.62%) -1.23599 12 58.59 -1.34289 ( 65.35%) -1.00957 ( 34.65%) -1.22738 13 66.91 -1.26480 ( 76.23%) -0.97023 ( 23.77%) -1.19479 14 71.41 -1.22659 ( 80.63%) -0.95094 ( 19.37%) -1.17318 15 79.10 -1.16665 ( 86.24%) -0.92064 ( 13.76%) -1.13279 16 86.05 -1.11744 ( 89.77%) -0.89572 ( 10.23%) -1.09476 17 93.60 -1.06839 ( 92.47%) -0.87080 ( 7.53%) -1.05351 18 96.62 -1.04990 ( 93.31%) -0.86139 ( 6.69%) -1.03729 19 99.77 -1.03122 ( 94.07%) -0.85188 ( 5.93%) -1.02058 20 103.07 -1.01233 ( 94.75%) -0.84224 ( 5.25%) -1.00340 21 105.94 -0.99640 ( 95.27%) -0.83411 ( 4.73%) -0.98873 22 111.85 -0.96495 ( 96.16%) -0.81802 ( 3.84%) -0.95931 23 113.20 -0.95806 ( 96.33%) -0.81449 ( 3.67%) -0.95280 24 120.72 -0.92091 ( 97.14%) -0.79541 ( 2.86%) -0.91732 25 124.40 -0.90364 ( 97.46%) -0.78652 ( 2.54%) -0.90066 26 131.08 -0.87363 ( 97.93%) -0.77104 ( 2.07%) -0.87151 27 133.51 -0.86311 ( 98.07%) -0.76560 ( 1.93%) -0.86122 28 136.29 -0.85130 ( 98.22%) -0.75948 ( 1.78%) -0.84967 29 145.31 -0.81478 ( 98.62%) -0.74051 ( 1.38%) -0.81375 30 150.19 -0.79599 ( 98.79%) -0.73071 ( 1.21%) -0.79520 31 153.28 -0.78447 ( 98.88%) -0.72469 ( 1.12%) -0.78380 32 163.97 -0.74643 ( 99.14%) -0.70472 ( 0.86%) -0.74607 33 173.09 -0.71607 ( 99.31%) -0.68868 ( 0.69%) -0.71588 34 183.87 -0.68239 ( 99.46%) -0.67078 ( 0.54%) -0.68233 35 196.58 -0.64545 ( 99.58%) -0.65098 ( 0.42%) -0.64547 36 199.81 -0.63649 ( 99.61%) -0.64615 ( 0.39%) -0.63653 37 205.85 -0.62020 ( 99.65%) -0.63733 ( 0.35%) -0.62026 38 207.13 -0.61682 ( 99.66%) -0.63549 ( 0.34%) -0.61688 39 214.60 -0.59755 ( 99.71%) -0.62500 ( 0.29%) -0.59763 40 223.06 -0.57667 ( 99.75%) -0.61355 ( 0.25%) -0.57676 41 224.91 -0.57221 ( 99.76%) -0.61110 ( 0.24%) -0.57231 42 234.30 -0.55031 ( 99.79%) -0.59898 ( 0.21%) -0.55041 43 240.33 -0.53680 ( 99.81%) -0.59145 ( 0.19%) -0.53690 44 241.90 -0.53335 ( 99.82%) -0.58952 ( 0.18%) -0.53345 45 250.53 -0.51487 ( 99.84%) -0.57914 ( 0.16%) -0.51497 46 253.23 -0.50924 ( 99.85%) -0.57597 ( 0.15%) -0.50935 47 266.54 -0.48258 ( 99.88%) -0.56079 ( 0.12%) -0.48267 48 272.86 -0.47049 ( 99.89%) -0.55385 ( 0.11%) -0.47059 49 275.31 -0.46590 ( 99.89%) -0.55120 ( 0.11%) -0.46599 50 285.16 -0.44798 ( 99.91%) -0.54078 ( 0.09%) -0.44806 51 290.20 -0.43911 ( 99.91%) -0.53559 ( 0.09%) -0.43919 52 292.95 -0.43435 ( 99.92%) -0.53279 ( 0.08%) -0.43444 53 294.92 -0.43099 ( 99.92%) -0.53081 ( 0.08%) -0.43107 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.129E+26 31824.169 185.852 202.157 ROT 0.899E+08 888.752 2.981 39.376 INT 0.116E+34 32712.921 188.833 241.532 TR 0.231E+29 1481.254 4.968 46.004 TOT 34194.1749 193.8015 287.5363 1203.0520 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.544919E-01 0.719510E+00 0.136618E+00 0.582892E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -158.797355942797 Eh :: ::.................................................:: :: total energy -159.380247887219 Eh :: :: zero point energy 0.665017845166 Eh :: :: G(RRHO) w/o ZPVE -0.082125900744 Eh :: :: G(RRHO) contrib. 0.582891944422 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: imag cut-off (cm-1) : 5.00 found 1 significant imaginary frequency writing imag mode distorted coords to xtbhess.xyz for further optimization. optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -159.380247887219 Eh | | TOTAL ENTHALPY -158.660738155736 Eh | | TOTAL FREE ENERGY -158.797355942797 Eh | | GRADIENT NORM 0.000379144527 Eh/α | | HOMO-LUMO GAP 1.250094502963 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:29:58.738 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 25.262 sec * cpu-time: 0 d, 0 h, 4 min, 57.358 sec * ratio c/w: 11.771 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.215 sec * cpu-time: 0 d, 0 h, 0 min, 2.553 sec * ratio c/w: 11.863 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 9.233 sec * cpu-time: 0 d, 0 h, 1 min, 50.747 sec * ratio c/w: 11.995 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 15.567 sec * cpu-time: 0 d, 0 h, 3 min, 1.601 sec * ratio c/w: 11.666 speedup