! 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   -2.8146469983   0.1221624783  -1.2480715013
O   -0.9733777708   0.5923204059   2.0057095733
N   -1.9775545177  -0.3257537196   0.1574253937
C    1.5265816447  -1.5495214678   0.5607678197
C    0.6898932150  -1.4766845446  -0.7117709797
C    2.8706680634  -0.8332558124   0.4608557268
C   -0.6209295450  -2.2515246577  -0.6394915190
C    2.7539203558   0.6768598201   0.2718127327
C   -1.6285542235  -1.7194941006   0.3728369226
C    4.0744712880   1.4241302312   0.4372757192
C    5.1299897850   1.0547717648  -0.5954373656
C   -1.5909094781   0.7219448299   0.9558806429
C   -2.0460280650   1.9628793674   0.3439343538
C   -2.6995817084   1.7745335434  -0.8121101878
H    1.7024180583  -2.6026151380   0.8059976773
H    0.9695275720  -1.1284695765   1.4021638861
H    1.2759528850  -1.8779140535  -1.5447585887
H    0.4823391331  -0.4343727027  -0.9723645395
H    3.4547456260  -1.2724417065  -0.3543230721
H    3.4366578491  -1.0297512841   1.3779217593
H   -0.4236536321  -3.2952702598  -0.3774728350
H   -1.0832035108  -2.2773720604  -1.6310006666
H    2.0296481563   1.0676260849   0.9950220467
H    2.3421459098   0.9022787918  -0.7173406960
H   -1.2437599168  -1.7856699907   1.3891962494
H   -2.5398642728  -2.3206765266   0.3432971641
H    3.8817515764   2.4992693992   0.3789102072
H    4.4694584725   1.2436197852   1.4423585966
H    6.0296050823   1.6606105547  -0.4737540356
H    5.4348102103   0.0099196357  -0.5180726399
H    4.7632750941   1.2153821834  -1.6119231697
H   -1.8633016686   2.9259333796   0.7955725930
H   -3.1368971737   2.5251948477  -1.4538749458
*