! 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   -2.4278410987   0.5956989604  -0.9354929504
O    4.7541318128  -0.2266625845  -0.4326715738
O   -2.6860713157   0.1827588205  -2.2955106441
O   -3.0753771282   1.7762697454  -0.4000091303
O    1.1975955105   2.5871066234   0.0350536936
O   -0.0767215147  -1.1383529821  -1.4228900038
O   -1.6100025594   1.2208496650   2.0419508341
O   -3.6502952728   1.1460535571   2.9535942008
N    3.2179019516   1.4448386083  -0.0970183407
N    1.4481405832   0.3829800720  -0.7070575171
N   -0.7934724045   0.9181124140  -0.7744294914
N    2.4873499895  -0.5023305856  -0.8696205265
C   -2.7525707959  -0.7816341005   0.1360634028
C    3.5133726816   0.1698631794  -0.4914252565
C   -2.9585468459  -0.6030959252   1.5060637710
C    1.8700576660   1.6055388720  -0.2212723118
C    0.1578376109  -0.0331133518  -1.0098998366
C    5.0386022138  -1.6028847321  -0.7593713436
C   -2.9223333430  -2.0232360293  -0.4575555422
C    5.1227879443  -1.8453544688  -2.2517258156
C    4.1469633844   2.4404081991   0.3886779946
C   -3.3441195370  -1.6990533820   2.2659126161
C   -3.2769212882  -3.1118073922   0.3236316512
C   -3.4882453959  -2.9490519642   1.6820544888
C   -2.8021341413   0.6934736990   2.2309013569
C    5.4975691707  -3.2946835944  -2.5272071857
C   -1.3490679510   2.4906553385   2.6460439436
H   -0.5325251531   1.8231789860  -0.3799975535
H    4.2913472888  -2.2472012022  -0.2901861123
H    5.9983306968  -1.7962336462  -0.2820364502
H   -2.7897373187  -2.1492857602  -1.5218796754
H    4.1671978412  -1.6176811403  -2.7278746129
H    5.8703463753  -1.1778628421  -2.6867523927
H    4.6260865204   2.1031271361   1.3050896799
H    4.9029804045   2.6551669879  -0.3629117671
H    3.5962336866   3.3527050955   0.5980284419
H   -3.5187668493  -1.5791110761   3.3268843071
H   -3.3988455396  -4.0816444994  -0.1384452977
H   -3.7746699252  -3.7938492461   2.2935089720
H    4.7500068501  -3.9844374883  -2.1315034232
H    5.5746465916  -3.4766190726  -3.5989280032
H    6.4589936633  -3.5545501168  -2.0803790277
H   -2.0400829483   3.2507014122   2.2818108127
H   -0.3363359521   2.7558351398   2.3578266931
H   -1.4104532766   2.4324535114   3.7322615832
*