! 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    1.1375843545   2.4541488312  -0.7320098559
F    1.7909825941  -2.8919907984  -0.8208198566
F   -0.3480557979  -2.6545127248  -0.8927167495
F    0.8354265605  -1.3814467742   0.3750061340
O    1.2553039954   3.7832423809  -0.1755425081
O    0.8906604129   2.2999966715  -2.1527868180
O    0.4186377931   2.0293746503   2.1421934138
O   -4.7053835131  -2.3586536341   1.5622595412
N   -0.1664416762   1.6754867610  -0.0272161704
N   -1.3542164219   0.7046100844   1.7205319211
N   -2.1924643426   0.0083232005  -0.3350078360
N   -3.0417729641  -0.8170340794   1.6945775795
N   -3.9200519955  -1.5723591410  -0.3595438925
C    2.9148440401   0.2898216614  -0.8292679214
C    2.3133237812  -0.3252135040  -2.0720467032
C    2.5367760983   1.4924417889  -0.2111614409
C    0.9442598105  -0.9997167115  -1.9614944809
C    4.0018139037  -0.3764316405  -0.2660478294
C    3.2317840496   2.0052727907   0.8806744212
C    0.8103833916  -1.9775336272  -0.8294384405
C    4.6881415730   0.1140504187   0.8329567358
C    4.3100120367   1.3158645821   1.4052851183
C   -0.3073262101   1.5175547997   1.3222483481
C   -2.2221522761  -0.0533519613   0.9887248033
C   -3.0666535128  -0.7738916378  -0.9696500213
C   -3.8600372540  -1.5541256194   0.9687968735
C   -3.0508373571  -0.7625881813  -2.4559412301
C   -4.7074023878  -2.4285283299   2.9881311713
H    2.2407352362   0.4172727789  -2.8641247385
H    3.0252786957  -1.0662046090  -2.4347005838
H    0.1367205445  -0.2748217278  -1.8835595843
H    0.7679926190  -1.5414208234  -2.8926728849
H    4.3310162920  -1.3039921118  -0.7167408935
H    2.9388449728   2.9435951430   1.3269374098
H    5.5264077097  -0.4419173450   1.2316229332
H    4.8452971703   1.7203471834   2.2531863906
H   -0.8564258856   1.2125171912  -0.6355735085
H   -1.4435906535   0.6117615172   2.7247599212
H   -2.4780042773  -1.6174794854  -2.8222468031
H   -4.0592343851  -0.8579176261  -2.8540510190
H   -2.5914383217   0.1436698647  -2.8434815525
H   -3.7479328855  -2.7747175146   3.3716470306
H   -5.4787037025  -3.1495775773   3.2439171260
H   -4.9503657223  -1.4653900314   3.4358809278
*