! 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   -2.0204589632   0.9804969447   1.4525172040
O   -1.8715977507  -0.0654470388   2.4377399463
O   -2.6849475652   2.2104205765   1.8113759798
O   -1.1275237523   2.7773691665  -0.6715202903
O    5.1866737717   0.5976552579  -1.7387773448
O    3.0686933277  -1.0114266571   2.0643313543
N   -3.8667169930   0.8461212504  -0.6025963398
N   -0.4811802138   1.3005220659   0.9267701251
N   -4.2660735657   0.0866610940  -1.6055952218
N   -1.3792789396  -2.9973488508  -1.0317890065
N   -0.3707741584  -1.6590675058   0.3874147402
N   -0.2578177651  -3.4902863440  -0.5841414942
N    1.0216093124   2.0917767813  -0.6603431757
N    0.3586942608  -2.7162516474   0.2585529864
N    3.1084299915   1.3621185268  -1.1890336106
N    2.0352963684   0.5426317153   0.7444195165
C   -2.8035896515   0.3028700317   0.0290117106
C   -2.5017734505  -0.8851267116  -0.6208206357
C   -3.4618352289  -0.9554879949  -1.6370079417
C   -1.4352464910  -1.8369241876  -0.4068409991
C   -4.5763792644   2.0852384198  -0.3466355409
C   -0.2567877703   2.1058325250  -0.1607551847
C    2.1001027599   1.2917102115  -0.3407980045
C    0.2432668963  -4.7873262414  -0.9728272553
C    4.1458768942   0.5803932994  -0.9264795108
C    3.0799962444  -0.2405384537   0.9944953699
C    4.1940198143  -0.2709073141   0.1713342722
C    5.1517907527   1.4475789738  -2.8821858662
C    1.9863225570  -0.9093345810   2.9877898637
H   -3.5813621444  -1.7235577642  -2.3848953323
H    0.2750904617   0.6617457359   1.2146138726
H   -5.0696929049   2.0616802279   0.6211009727
H   -5.3271846319   2.1785386364  -1.1240788580
H   -3.9019043333   2.9340818829  -0.3988952503
H    0.3096050851  -4.8400387397  -2.0559775741
H   -0.4236215232  -5.5639027492  -0.6068054256
H    1.2291749760  -4.9157532683  -0.5384418654
H    5.0447531036  -0.9048502834   0.3743692262
H    6.0917418495   1.2786046171  -3.4012287195
H    5.0806267323   2.4987510141  -2.6021609532
H    4.3250391875   1.1966550018  -3.5469483950
H    2.2196432334  -1.6064507595   3.7884042117
H    1.0355668265  -1.1935075399   2.5386574099
H    1.9102152568   0.0955677373   3.4047758160
H    1.1510927516   2.6689632298  -1.4811533979
*