! 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   -1.7681398056   1.2146740370  -0.6668289062
F    0.8619834209  -3.2238359068  -1.6564405489
F    1.3818684819  -2.5774032791   0.3262512676
F    0.4043126951  -4.4748164623   0.0359404340
O   -1.5661269595   1.4813355073  -2.0754919559
O   -2.8173502795   1.8823412356   0.0711446015
O   -5.0564192994  -0.2939217151   1.0261131312
O   -4.9010280622   0.1452714716  -1.1669459149
O   -0.8876401774   0.7322130661   2.0838477929
O    5.8393789817   1.3665335765   1.4758535302
O    3.3026688124   2.4043379933  -2.2715021140
N   -0.8523594520  -1.2304172025  -0.5005959990
N   -0.2988961243   1.5029033975   0.0305356858
N    1.2969728527   1.1318909428   1.6765660084
N    3.5636373853   1.2575216234   1.5802628995
N    2.2814541933   1.7721044992  -0.3295674155
C   -1.9687190762  -0.5543456406  -0.4159217710
C   -3.2011302308  -1.1087773129  -0.1045642852
C   -0.8840405263  -2.5282290786  -0.2595251895
C   -3.2182582812  -2.4700994386   0.1617999770
C   -2.0429279755  -3.1998935349   0.0863316840
C   -4.4748351083  -0.3290863475  -0.1487757453
C    0.4514439704  -3.2119080092  -0.3860034757
C   -0.0262452964   1.1010523641   1.3174685690
C    2.4252545958   1.4031608415   0.9312633743
C    4.6664758728   1.5070614149   0.8882405515
C    3.3945307712   2.0279304931  -1.0106769377
C    4.6514442533   1.9125450980  -0.4416507954
C   -6.2980616827   0.4136838905   1.1248070069
C    5.8815414816   0.9233350771   2.8298320455
C    2.0128617045   2.5268771540  -2.8659054304
H   -4.1429238636  -2.9667629614   0.4223538267
H   -2.0524384806  -4.2591993323   0.2967005506
H    1.4734054415   0.8484015415   2.6317750122
H    5.5563495899   2.1176565312  -0.9947056933
H   -6.1797195268   1.4555343477   0.8278616024
H   -7.0694235195  -0.0567950104   0.5157047228
H   -6.5820645035   0.3661652768   2.1719252170
H    6.9355921563   0.8809352843   3.0913685854
H    5.4445951392  -0.0692575117   2.9425365214
H    5.3734959097   1.6174116553   3.4993143595
H    1.4944055691   1.5678215839  -2.9053882102
H    1.3968247955   3.2634401957  -2.3489087457
H    2.1893571452   2.8700788574  -3.8818358646
H    0.5082970616   1.6855667950  -0.5843529814
*