! 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   -2.2988791018  -1.5939012162  -0.1010231783
O   -1.4880300913   0.9514429183   1.0723260117
O   -2.0218607722  -1.9254577959   1.2827662155
O   -2.9833318648  -2.5560833579  -0.9387402706
O    1.2500432836   2.6902969712   2.6614999323
O   -1.4726044565  -0.6428539584  -2.8016270371
O    2.9781527883  -1.5684418393   1.5456193032
O    5.1247890522   0.3190176845  -1.9201276430
N   -0.7880819986  -1.2865702544  -0.7349173273
N    0.7243656530  -0.4822212928  -2.3062953144
N    2.9584852127  -0.0906979580  -2.1270612911
N    1.7924654084  -1.0402796306  -0.3200639772
N    4.0982913148  -0.6398796728  -0.1328392677
C   -3.1513750295  -0.0578538378  -0.2198917725
C   -2.6458610638   1.0818698814   0.4223580729
C   -4.3374203842  -0.0116828347  -0.9381081002
C   -3.3628362501   2.2708799920   0.3218171181
C   -0.8711331263   2.1014352549   1.6350861607
C   -5.0470106849   1.1734640562  -1.0204240057
C   -4.5522839440   2.3049919709  -0.3899143489
C    0.4514975929   1.6270912688   2.2195395295
C   -0.5865456761  -0.8039569152  -1.9946441027
C    1.8621707283  -0.5438815358  -1.5530756256
C    0.8340813562   3.2732363227   3.8752529992
C    2.9415434401  -1.0758241463   0.3336076434
C    4.0410125647  -0.1553991664  -1.3603323187
C    1.7869484893  -2.1196128317   2.1092956510
C    6.3429528588   0.3215933325  -1.1751962748
H   -4.7067324441  -0.8972674796  -1.4355607763
H   -3.0073754525   3.1758352682   0.7944884486
H    0.0200655408  -1.3514953746  -0.1057337777
H   -1.5163594907   2.5361976416   2.4043782480
H   -0.6881542851   2.8568257910   0.8641578783
H   -5.9726698051   1.2117315398  -1.5770680400
H   -5.0954290459   3.2387551638  -0.4515536037
H    0.2637956246   0.9050497416   3.0262838788
H    1.0165160752   1.1172365603   1.4361470216
H    0.8478046002  -0.1085657146  -3.2391882097
H   -0.0911792318   3.8512666458   3.7796861797
H    0.6881909084   2.5237874001   4.6618041454
H    1.6203202182   3.9555700785   4.1977975055
H    1.0139808846  -1.3622068881   2.2412372274
H    2.0746149355  -2.4981175238   3.0858597795
H    1.4014549298  -2.9412541826   1.5060940680
H    6.6571032195  -0.6895124375  -0.9184498805
H    6.2533372254   0.9152635978  -0.2661178112
H    7.0826927906   0.7740825640  -1.8296130243
*