! 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   -1.7942728836   0.6458908099   1.5717613193
O   -1.5759416571  -0.5742039367   2.3150791824
O   -2.3252955555   1.8113635806   2.2382696633
O   -1.0556680416   2.7567309767  -0.3252641728
O    5.5116440207   1.4871899478  -1.4688276129
O    3.3668122290  -1.2843930147   1.5733202782
N   -3.8800080127   1.0010054675  -0.2107425720
N   -0.3211141648   0.9987660610   0.9063239531
N   -4.4987340476   0.4204633158  -1.2215750643
N   -2.0584264104  -3.1048627566  -1.1867298740
N   -0.5317895564  -1.8698593379  -0.1955826121
N   -0.9276545330  -3.7352786784  -1.0231024988
N    1.1104258287   2.1523244092  -0.5110913293
N   -0.0082843692  -3.0254238906  -0.4394764368
N    3.3068470112   1.8235932331  -0.9863529274
N    2.2172355175   0.4048691619   0.5508498994
C   -2.8142999812   0.2740949318   0.1909488178
C   -2.7482353236  -0.8450669503  -0.6239978839
C   -3.8385780430  -0.6884786873  -1.4865173020
C   -1.7903539941  -1.9273693710  -0.6545025266
C   -4.4099644809   2.2527057105   0.2982316476
C   -0.1529424271   2.0186867838   0.0080966194
C    2.2577180722   1.4180801408  -0.2959427428
C   -0.6932016286  -5.0908188907  -1.4705453739
C    4.4249213302   1.1353268396  -0.8067372270
C    3.3474313900  -0.2724589971   0.7271898807
C    4.5155617837   0.0490441902   0.0558119964
C    5.4494396679   2.6052298059  -2.3497416899
C    2.1859854951  -1.5970302539   2.3096386642
H   -4.1476492461  -1.3376433280  -2.2907758536
H    0.4498707355   0.3278281431   1.0323612934
H   -4.8347224201   2.1217246113   1.2903696037
H   -5.1950504227   2.5580568302  -0.3859739635
H   -3.6400107902   3.0168924317   0.3226783872
H   -0.2537804613  -5.6670274326  -0.6611949487
H   -0.0222402510  -5.0871657091  -2.3264534070
H   -1.6447421963  -5.5264672034  -1.7539618206
H    5.4335696673  -0.5022131441   0.1983932702
H    6.4467440116   2.7015118710  -2.7711313021
H    5.1945005007   3.5234679943  -1.8202402610
H    4.7336204886   2.4456655559  -3.1563214732
H    1.8701711424  -0.7636857217   2.9386008322
H    2.4525292960  -2.4366795752   2.9463671227
H    1.3685782019  -1.8958045726   1.6541522292
H    1.2071361318   2.9082844418  -1.1765389378
*