! 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   -3.2078363448   0.0455749071   1.0371473595
O   -2.3619500906   0.8144325058  -2.5501621854
N   -2.4193603713  -0.1068179265  -0.4544257731
C    2.4061320358  -1.1851312282   0.5413227215
C    1.1140521421  -1.5318422621  -0.1932509722
C    3.0454294196   0.1291861851   0.1050270297
C   -0.0178111289  -0.5334107867   0.0186579571
C    4.3427303035   0.4659824537   0.8364958733
C   -1.3131995478  -1.0328695544  -0.6066092484
C    5.4911650203  -0.5037277321   0.5814113335
C    6.7787896950  -0.0778002154   1.2713746689
C   -2.8443866272   0.7664225016  -1.4252722367
C   -3.9267040983   1.5729229074  -0.8793078482
C   -4.2013624395   1.2905461896   0.4030616532
H    3.1115297786  -2.0062814983   0.3871168274
H    2.2119883399  -1.1533356486   1.6194852697
H    0.7810195014  -2.5203859531   0.1392075153
H    1.3181458929  -1.6273707203  -1.2649879017
H    2.3400904887   0.9497846116   0.2651888873
H    3.2335710775   0.1008312575  -0.9745135699
H    0.2324918621   0.4363180854  -0.4181917781
H   -0.1644830519  -0.3680953623   1.0915301035
H    4.1477949118   0.5218744594   1.9135456047
H    4.6610112694   1.4703964844   0.5384648677
H   -1.6012031751  -1.9967576119  -0.1807871888
H   -1.1838439616  -1.1905463268  -1.6776178169
H    5.2213134920  -1.5075273779   0.9203974082
H    5.6633834147  -0.5841656618  -0.4969085062
H    7.1070375010   0.9071426376   0.9323222832
H    6.6502478112  -0.0240530558   2.3546622450
H    7.5912637945  -0.7790187082   1.0739271081
H   -4.4367389453   2.3224528057  -1.4654539878
H   -4.9496715091   1.7455487651   1.0357587985
*