! 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    1.7807845907  -0.9089276380  -1.4727051827
O    2.2419527043  -2.1729475300  -1.9943964503
O    1.8039510117   0.2660505745  -2.3120367148
O    2.1012551068   2.7225240292   1.4488959589
O    0.7134489013   1.7395460071  -0.0041871685
O    0.6036302886  -2.7739177535   0.4551257051
O   -3.0171756400   1.7214672687  -2.0297693069
O   -5.7358178600  -0.4324980149   1.0528341185
N    3.6262431076  -1.3560162469   0.5352627440
N    0.2137901851  -1.0478527578  -0.9660283399
N    4.1793307065  -0.8017578128   1.6035424378
N   -1.4655994037  -1.8744750149   0.4054240747
N   -2.2147274517  -0.0544554739  -0.8351959777
N   -3.5985278977  -1.1602805928   0.7218710440
C    2.6755039165  -0.5628599930   0.0086042344
C    2.6173881274   0.5813974063   0.7922464680
C    3.5904815842   0.3625541676   1.7736787284
C    4.0999970667  -2.6648143284   0.1213630723
C    1.7057832567   1.7224615355   0.6821062531
C   -0.1606980436  -1.9559383423  -0.0100028865
C    1.2852392514   3.9066617573   1.4846758231
C   -2.4642030264  -0.9825972992   0.0717901465
C    1.9619569523   4.9001906105   2.3933061767
C   -3.2072261742   0.7827228470  -1.1230094491
C   -4.5771000959  -0.3145590557   0.4313123408
C   -4.4446517511   0.7035254252  -0.5056552715
C   -1.7530270803   1.8119351146  -2.6838488961
C   -5.8951548448  -1.4659631493   2.0207631717
H    3.8691538988   1.0020874647   2.5961556121
H   -0.4562673949  -0.3058709179  -1.2151492024
H    4.6116619115  -2.6105878731  -0.8356639193
H    3.2786394621  -3.3713367742   0.0635850241
H    4.8017450013  -2.9930778569   0.8804475731
H    0.2893931938   3.6520442845   1.8534786432
H    1.1798104746   4.3090149651   0.4751784294
H    1.3597639544   5.8077148952   2.4386366677
H    2.0622248720   4.5166870926   3.4091361872
H    2.9504700696   5.1754260832   2.0245403133
H   -5.2496880639   1.3857019722  -0.7372187885
H   -0.9545017446   2.0497591378  -1.9821537047
H   -1.5121210545   0.8971310380  -3.2263245804
H   -1.8501718663   2.6266516730  -3.3966538799
H   -6.9102662386  -1.3623705717   2.3952164152
H   -5.7753756344  -2.4553316829   1.5789041053
H   -5.1946776476  -1.3558387740   2.8488049544
H   -1.7208110871  -2.5528982237   1.1115127726
*