! 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   -1.6117409502  -0.0891630671   0.8092842862
O   -3.6174226764   1.5531297880  -2.5734761157
O   -2.1750141433  -0.2649824035   2.1248569533
O   -1.7456941155   1.1540858382   0.0868943512
O   -0.0184835875  -2.4056550768   1.7245054843
O    2.8737501159   2.9929030644   0.3521356051
O    6.1569214467   0.3445712200   2.2901709412
N   -2.2183994569  -1.2996946662  -0.1143312511
N    0.0412974482  -0.3044187774   0.8716364321
N    1.9621786111  -1.3226267907   1.6858570886
N    2.3950846278   0.8541677556   0.9937056416
N    4.0583578281  -0.4948078728   1.9797972310
C   -4.6485247011   0.0511130826  -1.0753204969
C   -5.9900060867   0.7386105110  -1.1435199209
C   -5.0782189149   1.0424692192  -0.0191540501
C   -3.5984935867   0.4677809538  -2.0293827711
C   -2.5356918213  -0.5186845612  -2.4030064005
C   -1.9048286000  -1.3711427165  -1.4940047729
C   -2.1723721826  -0.5930360507  -3.7464787715
C   -0.9683140841  -2.2997324794  -1.9303596730
C   -1.2537623310  -1.5317090099  -4.1854561638
C   -0.6577793366  -2.3946176402  -3.2767722258
C    0.6114756213  -1.4045586376   1.4499199041
C    2.8355087285  -0.2656441350   1.5409541196
C    3.2670195648   1.8521781035   0.8849787034
C    4.9184984528   0.5068805573   1.8635120236
C    4.5789834802   1.7374663030   1.3126927663
C    1.5226102468   3.1266388967  -0.0826560472
C    6.5252015321  -0.9014008133   2.8758199907
H   -4.6512972332  -0.9892460962  -0.7831733170
H   -6.1298255519   1.4894054702  -1.9104781368
H   -6.8531600252   0.1136690989  -0.9556555277
H   -5.2951592492   0.6375291706   0.9604701631
H   -4.5739120649   1.9998790686  -0.0129467354
H   -2.6412977518   0.0696416348  -4.4619463026
H   -0.4851660957  -2.9508609010  -1.2126140044
H   -2.2498203002  -2.1865090792   0.3793320920
H   -1.0067218805  -1.5921417969  -5.2367825830
H    0.0597788115  -3.1317597989  -3.6114047426
H    2.3643399424  -2.1556664145   2.0956804665
H    5.2878005510   2.5479379671   1.2260996714
H    1.4411886836   4.1346084015  -0.4805918762
H    0.8199829371   3.0194168589   0.7447606100
H    1.2795955051   2.4157482259  -0.8731091070
H    5.9400581349  -1.1152050084   3.7703588432
H    7.5717777699  -0.7978447977   3.1501948598
H    6.4187588355  -1.7263569346   2.1714716679
H    0.6498980717   0.5045673313   0.6819486569
*