! 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
Cl   1.0288465316  -0.2203311900   2.1177802513
S    1.7689201614  -1.2665791181  -0.8710715187
O    2.3423710582  -1.4404844513  -2.1860799466
O    1.5039538652  -2.4239644994  -0.0426375790
O    1.0166291734   1.2940070061  -2.1570926083
O   -3.3551546404  -1.8357210568   1.1014842241
N    0.2896988286  -0.5138394480  -0.9918954493
N   -1.1307780960   1.2646457840  -1.4565412255
N   -3.2756156229   1.6385403134  -0.7852436626
N   -2.1929961667  -0.3528458510  -0.1696886176
N   -4.3960010878   0.0480761437   0.5363167538
C    2.7633984286  -0.0917953874   0.0097188047
C    2.4453066181   0.3270704636   1.2998957315
C    3.8988509342   0.3993153853  -0.6207553002
C    3.2630271124   1.2344803167   1.9519169139
C    4.7201198036   1.2987739730   0.0370312637
C    0.1291453730   0.7104133435  -1.5796866618
C    4.3998086878   1.7141355136   1.3197917249
C   -2.2336476951   0.8258996557  -0.7771400986
C   -4.3358531051   1.2038711566  -0.1093324213
C   -3.2996810425  -0.6894631646   0.4713398473
C   -5.5226418189   2.0967825144  -0.0513720366
C   -2.2254744092  -2.7077961053   1.0591912334
H   -0.5108680626  -0.9154840706  -0.4858373791
H    4.1413577276   0.0833692364  -1.6252079203
H    3.0112094676   1.5665557087   2.9498096485
H    5.6032138944   1.6779443899  -0.4577623578
H    5.0324554326   2.4219939015   1.8379190379
H   -6.4280170577   1.5359672732   0.1671654917
H   -5.3830212089   2.8308799821   0.7458742512
H   -5.6443663665   2.6484969585  -0.9813981462
H   -1.3512699695  -2.2567330842   1.5290324310
H   -1.9871374223  -3.0061334869   0.0381727686
H   -2.5129254716  -3.5874733297   1.6277660360
H   -1.2336147413   2.1704578873  -1.8971427157
*