! 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   -1.3898705223   0.6229175924   1.1472601829
O   -2.1080193413   0.1091748257  -2.5134779217
N   -1.7757524588  -0.2230002712  -0.2691913969
C    1.9858683289  -2.0984867098  -0.2618646098
C    0.5900944471  -2.0497741070  -0.8814323752
C    2.2978266450  -0.9481579868   0.6975133396
C   -0.5315331788  -2.3247804846   0.1204656378
C    2.3449872673   0.4235407780   0.0319275776
C   -1.8588370880  -1.6733830987  -0.2446910622
C    2.5420258067   1.5830992804   1.0044663155
C    3.8605967448   1.5487847458   1.7645515887
C   -1.8552088556   0.5538908927  -1.4009953952
C   -1.5899234347   1.9374726306  -1.0320508954
C   -1.3270757332   2.0955144018   0.2736642070
H    2.7322217137  -2.1020118942  -1.0624427653
H    2.1110711825  -3.0490717337   0.2668505808
H    0.5269077724  -2.7781626092  -1.6938321324
H    0.4465870827  -1.0766592656  -1.3573731428
H    3.2589506722  -1.1559104287   1.1752025861
H    1.5637540547  -0.9252675009   1.5103795010
H   -0.2423207101  -1.9986329421   1.1242927887
H   -0.7018130440  -3.4007012744   0.2058837470
H    1.4170729664   0.5998383251  -0.5195859465
H    3.1453094672   0.4351971669  -0.7166606783
H   -2.6405037791  -1.9764025852   0.4549609500
H   -2.1849489317  -1.9790589545  -1.2383794446
H    2.4766026586   2.5221603399   0.4476440273
H    1.7103511523   1.5987848822   1.7163034030
H    3.9786797080   2.4362293532   2.3888668389
H    3.9349289781   0.6821648797   2.4233305140
H    4.7123927002   1.5156166877   1.0811634416
H   -1.6019983426   2.7370331001  -1.7574502076
H   -1.1010955104   3.0124879319   0.7985128559
*