! wb97x-d3
! def2-TZVPP
! def2/J RIJCOSX GRIDX6 NOFINALGRIDX
! grid4 nofinalgrid
! scfconv7
! smallprint printgap noloewdin
! NOSOSCF
%MaxCore 8000
%output
       print[P_BondOrder_M] 1
       print[P_Mayer] 1
       print[P_basis] 2
end
%pal
    nprocs 8
end
%cpcm
    smd    true
    smdsolvent "1-OCTANOL"
end
*xyz 0 1
S    1.8044934412  -0.9105388776  -1.3614127270
O    2.2205752188  -2.1524375316  -1.9681992006
O    1.8438974270   0.3133004207  -2.1268039650
O    2.3597724203   2.5801057738   1.6694524716
O    0.8394055907   1.6624735958   0.3027361471
O    0.6013143413  -2.8666894402   0.4591359743
O   -5.7523048321  -0.7821881106   0.9987214300
O   -2.9509333805   1.8173648270  -1.7503470552
N    3.6719116803  -1.5307754725   0.5777933011
N    0.2432080547  -1.0403670463  -0.8371763814
N    4.2767007239  -1.0475543244   1.6521409552
N   -1.4623871331  -1.9504082919   0.4458214860
N   -3.6263687488  -1.3084549667   0.6869551425
N   -2.1758604971  -0.0385264771  -0.6723119691
C    2.7400587242  -0.6773364745   0.1154083237
C    2.7511062420   0.4318453931   0.9493239088
C    3.7416336575   0.1311721317   1.8903646173
C    4.0835876472  -2.8359410892   0.0912843744
C    1.8759467465   1.6071024539   0.9162756972
C   -0.1513280999  -2.0112109430   0.0453659456
C    1.6080793324   3.8020874643   1.7751112588
C   -2.4629719791  -1.0530285522   0.1332461459
C    1.8121431494   4.7039940107   0.5804442032
C   -4.6142840828  -0.4625856314   0.4062414253
C   -3.1670889695   0.7942294519  -0.9493364147
C   -4.4466627083   0.6341583256  -0.4259359409
C   -6.8972317195   0.0292910866   0.7769066976
C   -1.6515671344   1.9974959046  -2.3119056392
H    4.0692250507   0.7202327724   2.7322383015
H   -0.4104455064  -0.2684876284  -1.0303647772
H    4.7812048821  -3.2309300892   0.8219079225
H    4.5836883649  -2.7545127406  -0.8698841512
H    3.2322315889  -3.5034836628   0.0114169892
H    1.9885821368   4.2730374230   2.6798017127
H    0.5514834758   3.5800353840   1.9324483186
H    1.3980118264   4.2816055584  -0.3343478068
H    1.3073746227   5.6531125021   0.7654973257
H    2.8692185822   4.9172747853   0.4192501497
H   -5.2324102594   1.3320049289  -0.6725427658
H   -7.1832205563   0.0434812898  -0.2765440082
H   -7.7022596547  -0.4203765848   1.3519649580
H   -6.7420395384   1.0510093665   1.1286657398
H   -0.9025249662   2.1767767424  -1.5411595637
H   -1.3577768689   1.1461398959  -2.9269613319
H   -1.7266188960   2.8776068931  -2.9450578060
H   -1.7349059589  -2.6841298141   1.0870445936
*