! 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   -1.5555493031  -1.4415313454   0.3951286203
O   -0.2351447623  -1.0599225019  -0.5129772159
O   -1.3764296200  -0.9146327913   1.7231695898
O   -1.6233217859  -2.8622814888   0.1664290926
N    1.8896088266   2.3588770624  -0.2713232801
N   -0.1373662486   1.1723194105   0.0003133830
N   -2.8457587171  -0.7605041577  -0.3099273216
N    0.0489428829   3.4015549786   0.5699296083
C    2.5495203201  -1.2694859077  -1.0596590855
C    3.3095276492  -1.8783300057   0.1270822782
C    1.8377989841   0.0077271480  -0.7125800198
C    2.4287751761  -2.4127675332   1.2524213204
C    2.4913451082   1.2483189858  -0.6662315191
C    0.4917917465   0.0875557953  -0.3794171406
C    1.6913021851  -3.6945458511   0.8935378834
C    0.6050073002   2.2785257377   0.0877254368
C    3.9252728889   1.3815948832  -1.0693345242
C   -1.3199273996   3.5520513034   0.9984230586
C   -3.1114663755  -1.1208431659  -1.6976541401
C   -3.2833801232   0.5746787955   0.0674320071
C   -2.2380769227   4.0938157371  -0.0851572319
H    3.2627610059  -1.0755266724  -1.8642670624
H    1.8502100990  -2.0008670007  -1.4674145829
H    3.9958730682  -1.1298538255   0.5330509353
H    3.9409777027  -2.6903361771  -0.2474861849
H    3.0592468748  -2.6035862382   2.1251747113
H    1.7179633771  -1.6446145640   1.5718399479
H    1.0651907576  -3.5810976161   0.0093559597
H    2.3963726949  -4.5041365193   0.6933335152
H    1.0424015814  -4.0193511385   1.7080672244
H    4.5815416255   0.8170905386  -0.4050799343
H    4.2301975405   2.4252261288  -1.0380649057
H    4.0944351476   1.0030781140  -2.0786412478
H    0.6378685118   4.2181811324   0.5598025576
H   -1.6775595667   2.5896301715   1.3592365075
H   -1.3270786616   4.2265843743   1.8559829689
H   -4.1739638350  -0.9758673469  -1.8842803620
H   -2.8851629217  -2.1662908239  -1.8878629514
H   -2.5474579814  -0.4985008300  -2.3962578256
H   -2.8003848394   1.3448300032  -0.5317055169
H   -4.3595579213   0.6213506020  -0.0942824791
H   -3.0965890878   0.7641112960   1.1191248047
H   -1.9337607229   5.0948415735  -0.3947556990
H   -3.2641223050   4.1567759815   0.2809078279
H   -2.2353774823   3.4564314251  -0.9700497539
*