! 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    0.4853311366  -2.6643174910  -1.2624083377
O   -0.7185985425  -3.0257005770  -1.9892504493
O    1.3202588743  -3.6978003806  -0.6878058034
O    0.7863041753   2.4874565037  -1.1477901569
O   -0.0924656399   0.6885642043  -2.1050422113
O    1.7157204591  -1.7554678836   1.4084517466
O   -3.8482696458   0.4729668370  -0.4883861816
O   -2.7357993246   3.0141742165   3.2336820575
N   -0.0483407677  -1.6544867351  -0.0509893769
N    0.0364761016  -0.3257227237   1.8491066555
N   -1.9191687215   0.0527556749   0.6576489407
N   -1.3520715451   1.3319958354   2.5553507132
C    1.5035472394  -1.6310815630  -2.3405191790
C    2.4171860967  -0.7521643299  -1.5471695397
C    2.0925329472   0.5486728599  -1.1198448577
C    3.6381591570  -1.2992717449  -1.1695582439
C    2.9949521971   1.2375179818  -0.3067916142
C    4.5256484515  -0.6027410361  -0.3688231384
C    4.1955288341   0.6665594697   0.0756679723
C    0.8205432446   1.2166911413  -1.5155001911
C    0.6489943026  -1.2973625193   1.0780002393
C   -1.1348795028   0.3742498493   1.6722059698
C   -3.0320997921   0.7630858638   0.5062155877
C   -2.4626460227   2.0357694247   2.3910439831
C   -3.3670206688   1.8002342951   1.3606576688
C   -0.3682112687   3.2473859083  -1.5014115506
C   -3.5058870586  -0.5900862513  -1.3761605634
C   -1.8194696638   3.2899424530   4.2894071919
H    0.8245054981  -1.1016973458  -2.9997234249
H    2.0709112539  -2.3522758948  -2.9325644569
H    3.8959041167  -2.2940405809  -1.5092709779
H   -0.9514995008  -1.1819434594  -0.2006102574
H    2.7637566683   2.2342205247   0.0397115193
H    5.4670473639  -1.0552140551  -0.0870275362
H    4.8729746658   1.2186397663   0.7131478906
H    0.5753444508  -0.0523004051   2.6601269337
H   -4.2682238658   2.3828783733   1.2373295660
H   -1.2803605011   2.8254902778  -1.0793196447
H   -0.2092852773   4.2381276130  -1.0854336025
H   -0.4767177707   3.3241587960  -2.5831903329
H   -4.3297615193  -0.6587436282  -2.0815001004
H   -2.5889966721  -0.3736794964  -1.9243097522
H   -3.4115016044  -1.5412070420  -0.8513363513
H   -2.2381129634   4.1373759893   4.8259731871
H   -1.7238963077   2.4452349715   4.9717875093
H   -0.8334156266   3.5573615878   3.9094523024
*