! 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   -1.1690750656   0.7739951504   0.9440943437
O   -3.2050436307  -0.1959184179  -2.0659178074
N   -1.8954033546  -0.2468943662  -0.1935737715
C    1.4170372101  -1.9176902818   0.4292279033
C    0.7763679474  -1.5514032904  -0.9056873211
C    2.8070632172  -1.3213095481   0.6351862086
C   -0.6041999548  -2.1602263175  -1.1278331849
C    2.8218654169   0.1958829661   0.7876436561
C   -1.6856779001  -1.6853446526  -0.1646109675
C    4.2085960992   0.7535748898   1.0827072747
C    4.2143548743   2.2666775459   1.2414227038
C   -2.6240221180   0.3950236444  -1.1629621190
C   -2.5741047596   1.8269341235  -0.9088847903
C   -1.8387770177   2.1460413624   0.1677986123
H    1.4825048141  -3.0084154289   0.4963563363
H    0.7784399787  -1.6083441180   1.2639694214
H    1.4323124832  -1.8929628820  -1.7122126451
H    0.7173601312  -0.4652527608  -1.0191699113
H    3.4553400136  -1.6122583714  -0.1989820088
H    3.2516524556  -1.7680060690   1.5304005051
H   -0.5491135969  -3.2493983668  -1.0382830571
H   -0.9324533533  -1.9550324718  -2.1493800968
H    2.1389623951   0.4831189771   1.5949568463
H    2.4321592892   0.6719589901  -0.1175699639
H   -1.4600549786  -1.9756893613   0.8618831703
H   -2.6362868712  -2.1598026920  -0.4101618629
H    4.6007191886   0.2897364785   1.9934107119
H    4.8946605772   0.4683645060   0.2788539005
H    3.8681935146   2.7635759026   0.3326338946
H    3.5595812770   2.5836130666   2.0561126491
H    5.2141212353   2.6452198436   1.4604120724
H   -3.0843828835   2.5412254211  -1.5374702933
H   -1.6414818653   3.1300857430   0.5682848127
*