! 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    2.0215762777  -1.6198293645   0.4437886188
F   -0.5458104995   1.2380185822   2.3727273689
F   -0.3017545211   1.7470287727   0.2890953448
F    0.4613360050   3.0472121680   1.8130958250
O    1.4173544762   1.0568462166   1.5170654357
O    2.1914740633  -1.7282059894   1.8760224884
O    2.5102741467  -2.6662323999  -0.4236320329
O   -4.3582259736  -0.3937892963   0.8610581220
O    0.4532285523  -1.1267947538  -2.0127543214
O   -2.1099141262  -0.3238150288  -3.1047417465
N    0.3709581982  -1.4455079816   0.2378173872
N   -1.5364494012  -0.9358993563  -0.9123247916
N   -3.5424605614  -0.2375906753  -1.2799614737
N   -2.1804015901  -0.9640999519   0.3073661731
C    2.6687521162  -0.0772785226  -0.1386977668
C    2.3031983431   1.1239835973   0.4632295570
C   -0.1786893901  -1.1756578621  -0.9898754490
C    3.5813772595  -0.0891119836  -1.1824797077
C   -2.3574651171  -0.4785862237  -1.9360051702
C   -3.3629275989  -0.5433053650   0.0336827887
C    2.8470558640   2.3156512187   0.0242003794
C    4.1229566613   1.1053582274  -1.6275170189
C    3.7546337265   2.2973134315  -1.0259133173
C   -4.7415441126   0.2937083322  -1.8875826792
C    0.2769609397   1.7700841760   1.4871057052
C   -4.1116745350  -0.7308591040   2.2308834970
H   -0.2108779901  -1.4737817494   1.0706461251
H    3.8644081612  -1.0200333314  -1.6523845971
H    2.5905852492   3.2558437143   0.4913111386
H    4.8312469890   1.1007077000  -2.4437696556
H    4.1758592913   3.2318634086  -1.3697739963
H   -5.0077882149   1.2480113603  -1.4382784059
H   -5.5693298972  -0.4044511959  -1.7842298390
H   -4.5487033479   0.4499939849  -2.9450701693
H   -3.8553476562  -1.7853580092   2.3325913698
H   -5.0384900163  -0.5280976939   2.7581597395
H   -3.3128763519  -0.1166592504   2.6464082328
*