! 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   -1.2696264866   0.6951102967  -1.5960962747
O   -3.0616451674  -0.4671646213   1.4997434587
N   -1.9973155845  -0.3900888703  -0.5209439518
C    1.0503864962  -0.8730883556   0.6118178440
C    0.5942388114  -2.0235050055  -0.2822760995
C    2.3698107471  -0.2581419828   0.1649065796
C   -0.8172402587  -2.5370370934   0.0097935205
C    2.8304826760   0.8721700850   1.0779330021
C   -1.9341244046  -1.8252383198  -0.7437481823
C    4.0541211164   1.6323594755   0.5747040916
C    5.3123438056   0.7841456341   0.4585093682
C   -2.5137083738   0.1799566649   0.6149538129
C   -2.2899905642   1.6166432066   0.5551561956
C   -1.6411237311   2.0031931597  -0.5550869845
H    1.1441463393  -1.2415271530   1.6391484499
H    0.2947617441  -0.0843031939   0.6504950938
H    1.3016346887  -2.8486918256  -0.1597157527
H    0.6708825011  -1.7319711522  -1.3363925563
H    2.2559233494   0.1253622533  -0.8556540513
H    3.1348471415  -1.0395146951   0.1129877307
H   -1.0169470500  -2.5015112914   1.0840793738
H   -0.8930799849  -3.5897042994  -0.2750165638
H    3.0370707247   0.4717621250   2.0767527412
H    2.0053269664   1.5813899227   1.2031992242
H   -2.9017903559  -2.2431649707  -0.4638071189
H   -1.8256668236  -1.9912699407  -1.8169207139
H    3.8258959090   2.0799378721  -0.3981015027
H    4.2503291739   2.4691292516   1.2511438788
H    5.2051042708  -0.0135163455  -0.2782795233
H    6.1678864834   1.3890742911   0.1533202914
H    5.5665425274   0.3175982227   1.4130381273
H   -2.6173441186   2.2839038090   1.3381041525
H   -1.3563014713   3.0054586793  -0.8408422309
*