! 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   -2.4376781929  -1.4616924741   0.7557019234
O   -1.4787106065   1.2592962397   1.0854265433
O   -2.0952154100  -1.3785531898   2.1605557939
O   -3.1966113501  -2.5980526400   0.2783996812
O    1.4329196938   3.1910938854   1.9775863147
O   -1.8056398572  -1.4286157110  -2.1266749158
O    4.8760737165  -0.3127058069  -2.1230851826
O    2.9437803839  -0.9578524179   1.8773488772
N   -0.9577351029  -1.4196528471  -0.0222515686
N    0.4177941487  -1.1535577958  -1.8855046299
N    1.6762326378  -1.0569471099   0.0630473106
N    2.6443565399  -0.7387443678  -2.0582913656
N    3.9824734884  -0.6260489386  -0.1199013051
C   -3.2441686543   0.0084147319   0.2161372574
C   -2.6538526920   1.2575768744   0.4549185677
C   -4.4636429210  -0.0987889454  -0.4355150870
C   -3.3122145498   2.3984498892   0.0054690360
C   -0.7276911073   2.4613881802   1.1786777594
C   -5.1199893320   1.0443619770  -0.8571990816
C   -4.5357298384   2.2827101598  -0.6368731683
C    0.5354919464   2.1114047961   1.9517532516
C   -0.8569457048  -1.3464171128  -1.3807840778
C    1.6146709445  -0.9804702765  -1.2540180839
C    2.2625922485   3.2724758992   0.8432428689
C    3.7931619436  -0.5677228314  -1.4349695990
C    2.8943696323  -0.8774582265   0.5725686451
C    4.7841815638  -0.2111194241  -3.5446418370
C    4.2015981407  -0.7834901125   2.5317010914
H   -4.8990718685  -1.0708366823  -0.6192689173
H   -2.8858477428   3.3809173145   0.1530607765
H   -0.1124191733  -1.3017001501   0.5471262504
H   -1.2890090325   3.2345875876   1.7109330885
H   -0.4948734624   2.8344894536   0.1757838209
H   -6.0726733450   0.9658632291  -1.3615635351
H   -5.0350263932   3.1821299410  -0.9723863131
H    0.2761551862   1.8748135157   2.9858956934
H    0.9965409995   1.2144672718   1.5197149682
H    0.4542648144  -1.0938879102  -2.8953900544
H    2.9072240774   4.1423611240   0.9647445663
H    2.9052689073   2.3890723842   0.7414411806
H    1.7071342933   3.3928184257  -0.0929864743
H    5.7928254789   0.0023632470  -3.8866913033
H    4.1218326542   0.6004789078  -3.8438786019
H    4.4404684192  -1.1435551654  -3.9907689378
H    3.9957331750  -0.8983152818   3.5920011514
H    4.6129448156   0.2087211251   2.3489777721
H    4.9222700976  -1.5377141571   2.2181048857
*