! 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   -1.9507501871  -1.7398197578   0.2810741441
S   -3.6348232543   2.1844375280   0.0295798247
O   -1.8139202951  -2.0170300289   1.6932401905
O   -2.5747552228  -2.7216508514  -0.5786215881
O   -1.3095556024   2.7254569124   1.4992290677
O   -1.0243820673  -0.8073186918  -2.3473573107
O   -0.4926596789   0.6549400947   1.7478187272
O    5.4840834372   0.5652794447  -1.0350811777
N   -0.4086003842  -1.4346331718  -0.2548644803
N    1.1378039058  -0.5557083745  -1.7525017886
N    2.1396047230  -1.0397611046   0.2894002672
N    3.3174707555   0.0163057855  -1.4476350057
N    4.3823768718  -0.4447582724   0.6060443872
C   -2.8217487131  -0.2226919064   0.0240235384
C   -2.4836654095   1.0144299989   0.5176311868
C   -4.0103376296  -0.2183659791  -0.7393024170
C   -4.5585739848   1.0266111679  -0.8047953260
C   -0.1663595625  -0.9382038186  -1.5044221500
C   -1.3197398911   1.4165201929   1.3202061398
C    2.2287525984  -0.5340755019  -0.9283058261
C    3.2503919515  -0.9721101530   1.0263225160
C    4.3550094895   0.0348204624  -0.6354393520
C    3.1879845283  -1.5502558207   2.3935062584
C   -0.2237951327   3.2796836509   2.2452588405
C    5.5548409812   1.1345706047  -2.3419177501
H   -4.4376665853  -1.0860752023  -1.2168123447
H    0.3649725961  -1.4475625415   0.4264331935
H   -5.4641181340   1.3130737121  -1.3181880056
H    2.2854194839  -1.2227259787   2.9085197130
H    3.1419936351  -2.6392995389   2.3286225411
H    4.0616835999  -1.2768929885   2.9789212393
H    0.7294154990   3.0874950418   1.7545358680
H   -0.4023330065   4.3499427697   2.2778341396
H   -0.1978345037   2.8862877831   3.2602314796
H    4.8386579260   1.9466981329  -2.4634852818
H    5.3867810770   0.3851063185  -3.1147161377
H    6.5634297061   1.5274225816  -2.4347647121
H    1.2861689634  -0.1667221821  -2.6752431487
*