! 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   -2.9750384154  -0.8044970179  -0.8374156624
O   -1.3508724750   2.2239904781   0.7026227237
N   -2.1133343460   0.0977292899   0.3079198345
C    1.9407045284  -1.6955688118  -0.0453041286
C    0.7666101330  -0.7776706760   0.2728357817
C    2.9917589756  -1.0590831894  -0.9521338165
C   -0.3432883928  -1.4864706439   1.0361116137
C    3.6568483783   0.2012979796  -0.4044435468
C   -1.4898280750  -0.5694893944   1.4373318807
C    4.4250299810  -0.0082898640   0.8948712612
C    5.1717916063   1.2393729255   1.3415505858
C   -1.9644675160   1.4288080777   0.0020250995
C   -2.6509534359   1.6929810767  -1.2546667643
C   -3.2127684687   0.5990282252  -1.7905766675
H    1.5638103287  -2.5982382671  -0.5374059296
H    2.4005812949  -2.0386724694   0.8869572275
H    0.3712043708  -0.3721236672  -0.6647524635
H    1.1060869658   0.0830572973   0.8569534943
H    2.5259133300  -0.8220299833  -1.9144053139
H    3.7666440233  -1.8014192517  -1.1702751259
H    0.0547932910  -1.9225137562   1.9570895953
H   -0.7238547057  -2.3281729893   0.4476791627
H    2.9111668198   0.9906588933  -0.2625508071
H    4.3462622898   0.5843854225  -1.1641518373
H   -1.1314906435   0.2203049253   2.0970991476
H   -2.2522322759  -1.1233006867   1.9892527556
H    3.7419846291  -0.3201480208   1.6904597988
H    5.1347227702  -0.8323864145   0.7666263869
H    4.4878075504   2.0737973202   1.5109329311
H    5.7167357914   1.0702291947   2.2718402969
H    5.8976040032   1.5590512322   0.5907173053
H   -2.6842269724   2.6777350565  -1.6954997953
H   -3.7734941278   0.5256649652  -2.7110309002
*