! 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    1.8566293229  -0.1147096287  -1.4404422470
O    1.8827786315   1.3363501502  -1.3862901973
O    2.1276322250  -0.7960589484  -2.6873622502
O    1.2250655129   0.9961919269   1.4877589571
O    3.0964799780   2.1917264512   1.7395562305
O   -2.9189771627   2.4485990447  -0.5875719133
O    0.6056097853  -2.7509566875  -0.8078794401
N    0.3278624529  -0.4998326645  -0.9246764730
N   -1.3978960740  -1.8782978820  -0.2286486139
N   -3.5295596382  -1.3547062450   0.3607512494
N   -2.0762787206   0.3397257868  -0.3780140528
N   -4.2975373168   0.8836541121   0.1624265949
N   -5.6553774433  -0.7491480592   0.9769176875
C    2.9734434454  -0.7517141689  -0.2169403401
C    3.2412485147  -0.0456228794   0.9574455828
C    3.6801458144  -1.9014911677  -0.5352938337
C    4.2399674832  -0.5142209546   1.8006622716
C    4.6534510308  -2.3701905757   0.3333592995
C    4.9346979362  -1.6756177169   1.4973321094
C    2.5262145187   1.1863006205   1.4070979497
C   -0.0961104821  -1.7735385413  -0.6764984160
C   -2.3690975327  -0.9208123737  -0.0745633808
C   -4.4682123208  -0.4071982835   0.4919044404
C   -3.0945170095   1.1866457800  -0.2636325956
C   -1.6725769680   2.8942789995  -1.1449785618
C    0.4351382307   2.0789724364   1.9831501208
C   -1.5108008863   2.5260925828  -2.6008198516
C   -6.0538416503  -2.0755822062   1.3762110803
H    3.4893040898  -2.4302570971  -1.4574732411
H   -0.3477518354   0.2634335385  -0.7684943792
H    4.4687920365   0.0246232266   2.7104510496
H    5.1978634714  -3.2714004475   0.0875137312
H    5.7008011293  -2.0310596120   2.1729025824
H   -1.7043463561   3.9760998865  -1.0283998294
H   -0.8351834934   2.5311308194  -0.5476102475
H   -6.3405819328  -0.0120514340   1.0289889702
H    0.7092898499   2.3282151332   3.0081180687
H    0.5338970088   2.9677518789   1.3604687249
H   -0.5928625467   1.7291276859   1.9677187135
H   -2.3370993252   2.9102519379  -3.1991308934
H   -0.5917409252   2.9776670189  -2.9756649967
H   -1.4399655574   1.4507494258  -2.7607738746
H   -6.6880133466  -2.0084607484   2.2581223256
H   -5.1841320962  -2.6762327137   1.6243642839
H   -6.6127337878  -2.5843594423   0.5882888805
H   -1.6898418662  -2.8227414227  -0.0113737521
*