! 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   -2.3450332537  -1.6151196294  -0.2347774277
O   -1.5381881160   1.1212627165  -0.8554948137
O   -3.0272923560  -2.7309782249   0.3853286340
O   -2.0711709238  -1.6492933857  -1.6580809740
O    1.1581461508   3.2059457501  -1.9221216196
O   -1.4940897665  -1.3157018591   2.6128108402
O    2.8477213943  -0.9277594297  -1.9125720027
O    5.0182734851   0.1700800239   1.8644159027
N   -0.8322700136  -1.4471347959   0.4442736981
N    0.6951527117  -1.0185222857   2.1430997571
N    2.8955548710  -0.4443650875   2.0178581634
N    1.7247422235  -1.0160349123   0.0615949769
N    3.9742006262  -0.3626236732  -0.0824662714
C   -3.2022185395  -0.1375325863   0.1935302069
C   -2.7084260944   1.1104029596  -0.2153487402
C   -4.3947214451  -0.2434095397   0.8949489159
C   -3.4513478684   2.2477965370   0.0868804668
C   -0.9133044944   2.3613641584  -1.1599371035
C   -5.1238393941   0.8951869881   1.1897357816
C   -4.6470682213   2.1308447753   0.7793135035
C    0.4877010175   2.0145407339  -1.6186750353
C   -0.6187883769  -1.2732026499   1.7801091737
C    1.8088008543  -0.8250621543   1.3762145820
C    2.5187047447   2.9898380991  -2.2066409677
C    2.8358889367  -0.7734400250  -0.6127444085
C    3.9429659930  -0.2244287340   1.2312900392
C    1.7026403436  -1.4895207539  -2.5567847612
C    6.1980365464   0.4518663345   1.1109175972
H   -4.7551551702  -1.2120168149   1.2113260934
H   -3.1121243661   3.2293104198  -0.2140569326
H   -0.0305058862  -1.3483637534  -0.1892948674
H   -0.8666930766   2.9995014952  -0.2724675115
H   -1.4660404919   2.8882294917  -1.9436540291
H   -6.0534987159   0.8153097395   1.7351136382
H   -5.2098479421   3.0278310249   1.0016856642
H    0.9971112622   1.4713719807  -0.8123466319
H    0.4434216396   1.3534122796  -2.4955225592
H    0.8273965625  -0.8716761636   3.1361228685
H    2.9649504812   3.9504207785  -2.4620636495
H    3.0590567376   2.5802645461  -1.3439331618
H    2.6626432118   2.3074801887  -3.0527333783
H    1.4971731306  -2.4957772746  -2.1922862287
H    1.9542947050  -1.5350922100  -3.6123305371
H    0.8157979024  -0.8683405243  -2.4347132761
H    6.9428154325   0.7573103043   1.8404389061
H    6.0339659974   1.2620712510   0.4010367262
H    6.5528933349  -0.4298909168   0.5786662776
*