! 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   -1.7957583686   0.7378670618  -1.6129689780
O   -2.3052737653  -0.0950676320   2.0186925377
N   -1.9202514576  -0.2297621228  -0.2303025558
C    2.2666007287  -1.7940878260  -0.3081716217
C    0.8445356595  -1.5106052315  -0.7848557005
C    2.6454196784  -1.1257528153   1.0139167231
C   -0.2355011603  -2.0130924430   0.1640437150
C    2.4284863181   0.3858574817   1.0596421577
C   -1.6510706082  -1.6597776385  -0.2700582498
C    3.1642434751   1.1835420179  -0.0139437132
C    4.6787406452   1.0517437650   0.0505848352
C   -2.1885332564   0.4535019098   0.9288435916
C   -2.3070110238   1.8695449416   0.6170461322
C   -2.1165410047   2.1398764674  -0.6842258132
H    2.9637402788  -1.4799097600  -1.0908645667
H    2.4066199154  -2.8751710827  -0.2075071436
H    0.6991588353  -1.9737581095  -1.7661390525
H    0.7312647644  -0.4352109888  -0.9485030544
H    3.6929272073  -1.3547537527   1.2308535113
H    2.0792299274  -1.5796273736   1.8325238016
H   -0.0770509762  -1.6317310481   1.1755352287
H   -0.1774493541  -3.1032974142   0.2394038337
H    2.7384741147   0.7503120079   2.0444943123
H    1.3576814094   0.6059039872   0.9936805441
H   -2.3808505421  -2.1460568391   0.3778124596
H   -1.8492887909  -2.0179190622  -1.2820651300
H    2.8155772076   0.8899236522  -1.0088225641
H    2.8929898358   2.2377890809   0.0918325990
H    5.0139839304   0.0335306645  -0.1545959711
H    5.1632764703   1.7017280647  -0.6800406444
H    5.0593557342   1.3286826715   1.0365311675
H   -2.5229839541   2.6094337560   1.3728080565
H   -2.1501387253   3.1028982407  -1.1732844801
*