! 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   -3.0487360917  -0.1399508519   0.9092270456
O   -1.3270898583   0.8073620682  -2.3047670811
N   -2.0501049420  -0.3291494065  -0.4476362049
C    1.6270886641  -0.2993255375  -0.5660170180
C    0.7620226500  -0.5769911362   0.6580274826
C    2.6114621662   0.8531403421  -0.3744409350
C   -0.2193778089  -1.7314149096   0.4860698185
C    3.6795171461   0.6452859202   0.6966267113
C   -1.2668051781  -1.5420210274  -0.6047763090
C    4.5911715275  -0.5496858595   0.4426934696
C    5.7304970582  -0.6446962959   1.4457452760
C   -1.9954739424   0.7617814874  -1.2793551575
C   -2.8522827938   1.8043832427  -0.7323969391
C   -3.4584198300   1.4465137487   0.4093381099
H    0.9904149409  -0.0535433849  -1.4188586557
H    2.1630420630  -1.2115844309  -0.8481422828
H    0.2213291887   0.3339483373   0.9376563453
H    1.3984832480  -0.8141235130   1.5150916714
H    2.0463370444   1.7616095160  -0.1409053701
H    3.1083618102   1.0492639677  -1.3300302499
H   -0.7188273865  -1.9260855667   1.4401519946
H    0.3261542685  -2.6490073028   0.2468891861
H    3.2149769622   0.5450261485   1.6830579743
H    4.2919375372   1.5515351682   0.7513583513
H   -1.9410607456  -2.4010819008  -0.6262824777
H   -0.8061667145  -1.4819393663  -1.5894587265
H    4.0110833309  -1.4765180992   0.4716554114
H    5.0018819618  -0.4819508820  -0.5701587583
H    6.3663778766  -1.5092265727   1.2481352655
H    6.3654689710   0.2430574979   1.4129379385
H    5.3559977413  -0.7411867114   2.4669854348
H   -2.9729041220   2.7607826154  -1.2176733813
H   -4.1415368440   2.0318568943   1.0072487965
*