! 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   -2.0040539606  -0.0343725006   1.7013343259
O    4.6456491835  -0.2961755577  -1.1710495697
O   -2.6714333091   1.2316358124   1.9285251761
O   -1.8686115819  -0.9856725066   2.7800501138
O    1.3053152366   2.3358353983   0.4731512551
O    0.2392022259  -1.7175080730   0.7455504285
O   -2.1005223076   1.8287825816  -0.8495616166
O   -4.3238213042   2.0260250222  -0.9798039994
N    3.1922684001   1.3141280307  -0.4220847254
N    1.5968480815   0.0274331278   0.2344159581
N   -0.4772814802   0.3974893563   1.1712825290
N    2.5748936148  -0.8095434597  -0.2476924180
C   -2.7671849370  -0.8529653300   0.3252100152
C    3.4985467339  -0.0025433429  -0.6261419061
C   -3.3631428668  -0.1265407601  -0.7084193075
C    1.9499868298   1.3596482982   0.1376105459
C    0.4250971219  -0.5291168276   0.7310364252
C    4.9602174324  -1.6914344323  -1.3735011865
C   -2.8534538098  -2.2361483593   0.3708314105
C    5.3765097854  -2.3932018993  -0.0986290378
C    4.0170485409   2.4564562179  -0.7462340817
C   -4.0508605269  -0.8204482635  -1.6943111011
C   -3.5184403619  -2.9128126978  -0.6398712189
C   -4.1153518710  -2.2059817056  -1.6695842773
C   -3.3317768018   1.3618945326  -0.8351787785
C    6.5597993622  -1.7451886536   0.6027391674
C   -1.9360333188   3.2474109376  -0.9284135694
H   -0.2750033132   1.3948176619   1.0875752289
H    5.7798176565  -1.6721318457  -2.0903191025
H    4.1091330563  -2.1881882624  -1.8438194684
H   -2.4158072644  -2.7912773968   1.1873603516
H    4.5278667921  -2.4797350443   0.5824576324
H    5.6341717896  -3.4148277311  -0.3910736967
H    4.9633635175   2.4090845650  -0.2121811118
H    4.2026295329   2.5036748837  -1.8168925321
H    3.4924617106   3.3577819471  -0.4432691694
H   -4.5295251520  -0.2754110067  -2.4970198625
H   -3.5768085409  -3.9919706564  -0.6091934636
H   -4.6435354476  -2.7295340114  -2.4548477135
H    7.4270788772  -1.6745223870  -0.0567227502
H    6.3295233680  -0.7394393005   0.9565484089
H    6.8572241634  -2.3306210816   1.4731010626
H   -2.3524612482   3.6433823270  -1.8539564981
H   -0.8649711410   3.4244469771  -0.9125347668
H   -2.3985878456   3.7465868195  -0.0772468997
*