! 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   -0.9368510859   0.7682321591  -1.4731974502
O   -3.1215809935  -0.3976352273   1.3582795809
N   -1.8818219035  -0.2980919003  -0.5597280039
C    1.0326168737  -1.2125293963   0.6720873787
C    0.5047130238  -2.2040444703  -0.3633888874
C    2.3632135790  -0.5855707813   0.2796137265
C   -0.9622805844  -2.5962613178  -0.1696837108
C    2.8880377931   0.3850492204   1.3308200707
C   -1.9629103709  -1.7094265174  -0.9009801943
C    4.1737621493   1.1080581692   0.9387139926
C    4.0050593431   2.0817934014  -0.2194758398
C   -2.4238355868   0.2415871556   0.5793573342
C   -2.0255056265   1.6386434259   0.6651007988
C   -1.2385203473   2.0256487023  -0.3517900447
H    1.1319060861  -1.7265653168   1.6343255462
H    0.3110014836  -0.4091460250   0.8440676797
H    1.1242840646  -3.1040080919  -0.3228256435
H    0.6491332042  -1.8029321977  -1.3733445993
H    2.2317741619  -0.0684816276  -0.6759817789
H    3.1081810039  -1.3696695517   0.1021988206
H   -1.2076386811  -2.6271627887   0.8953878127
H   -1.1311482904  -3.6083545314  -0.5461121137
H    3.0543356848  -0.1610053328   2.2649074758
H    2.1141212032   1.1293927649   1.5520138281
H   -2.9818036616  -2.0369214432  -0.6926066452
H   -1.8242737309  -1.8003247521  -1.9796883101
H    4.5490574010   1.6560315018   1.8075274817
H    4.9466393821   0.3732448722   0.6912535970
H    3.7143380672   1.5804516013  -1.1438465468
H    3.2389125740   2.8282592607   0.0025002740
H    4.9331550412   2.6181800200  -0.4240706914
H   -2.3377607332   2.2789408229   1.4762749561
H   -0.8142540489   3.0042302732  -0.5247143494
*