! 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    1.2852754138  -0.6736481073   1.9352120381
O    2.2001638209  -1.7554394542   1.5659670552
O   -0.2298880988  -1.4154869373   1.8731075515
O   -3.2144663543  -3.5682138142   1.7062222085
O   -0.2165539085   1.7195174819   1.4645230054
O    1.4839172738   3.5201551057  -4.8624429741
O    3.3601527853  -0.3988189054  -3.2247082193
N   -2.7739605672  -1.9404368346   0.1989538685
N    1.1386583512   0.1961574462   0.5032581792
N   -0.7691451405  -0.4625259941   3.8926770233
N    0.4350109495   2.0779309524  -0.6717630954
N    0.9530726678   2.7966963199  -2.7648986053
N    1.8981550186   0.7982951352  -1.9447885739
C   -1.1546032823  -1.1061842218   2.8195590151
C   -2.4608479705  -1.5375416698   2.5867866764
C   -2.8422007486  -2.4306961148   1.4448733718
C   -3.3899357224  -1.2558970673   3.5760592647
C   -3.0077452077  -0.5367973302   4.6991923853
C   -1.6810807344  -0.1677596021   4.8128064671
C   -2.5028006042  -0.5622591951  -0.1351033548
C   -3.0543641823  -2.7900428067  -0.9379913420
C    0.4205821519   1.3535026984   0.4959940377
C    1.1319575062   1.8702700742  -1.8423453162
C    1.6202352279   2.6296194986  -3.8977163529
C    2.5694110266   0.6481431830  -3.0819818320
C    2.4704620347   1.5531223799  -4.1255392636
C    0.6207994269   4.6346482433  -4.6538351572
C    3.4873035160  -1.3216378007  -2.1455426188
H   -4.4146948985  -1.5854469654   3.4620820262
H    1.6560889202  -0.0851425129  -0.3385536876
H   -1.3285376055   0.3768769670   5.6802495098
H   -3.2998463258  -0.1784343309  -0.7747299552
H   -2.4644969166   0.0709757545   0.7458670432
H   -1.5639621873  -0.4725402248  -0.6848122467
H   -3.1212784549  -3.8307902462  -0.6386870246
H   -2.2561131439  -2.6926406279  -1.6755826949
H   -3.9942867569  -2.5031701344  -1.4144787250
H   -0.1273048143   2.9186371472  -0.6501482558
H    3.0168167351   1.4323301381  -5.0495594563
H    0.6709669707   5.2187237006  -5.5690934515
H    0.9511520590   5.2507814360  -3.8173974149
H   -0.4095931914   4.3219219924  -4.4840150563
H    4.1951792108  -2.0733635420  -2.4845779240
H    2.5394150383  -1.8105952746  -1.9166796134
H    3.8852518730  -0.8442583376  -1.2490862976
H   -3.7180227872  -0.2850569943   5.4733972954
*