! 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   -1.7343060417   1.3841626425  -0.0024401132
F    0.4817041446  -2.5397415280  -2.6279002723
F    1.2034439214  -2.6848144517  -0.6089671444
F    0.0605064954  -4.2996325995  -1.4606836156
O   -1.6978577989   2.0918691283  -1.2635325108
O   -2.6197443652   1.8050098763   1.0596302253
O   -5.0311809145  -0.5259522966   1.4079198869
O   -4.9106452636   0.7106281555  -0.4579294522
O   -0.5597475577   0.0413804439   2.3157911381
O    3.1981210008   2.8631411290  -1.8373888533
O    6.0831684555   0.8966238303   1.2224941263
N   -0.9874134075  -1.0179791909  -0.7255437205
N   -0.1685234290   1.3800592297   0.5238707672
N    1.5811856158   0.5311302042   1.7930107962
N    2.3672129226   1.7096911431  -0.0503724605
N    3.8278205013   0.7166814887   1.5112190997
C   -2.0378497851  -0.3631779110  -0.3049772214
C   -3.2723797063  -0.9431196956  -0.0485167707
C   -1.0897280779  -2.3223333317  -0.9072597719
C   -3.3592339480  -2.3169628551  -0.2176922887
C   -2.2519713878  -3.0272865799  -0.6538282368
C   -4.4883122010  -0.1406421128   0.2775013652
C    0.1733769181  -2.9735636874  -1.4040739664
C    0.2263656896   0.6140004090   1.5945098283
C    2.6318530359   1.0145394079   1.0422388718
C    3.4102115043   2.1601151545  -0.7416504859
C    4.8590422710   1.1668116637   0.8104876506
C    4.7162530765   1.9172759964  -0.3511974684
C   -6.2326436126   0.1370373994   1.8206833065
C    1.8574116154   3.1053533471  -2.2564252821
C    6.2551864120   0.1129198797   2.4000060464
H   -4.2870739708  -2.8369354536  -0.0225137998
H   -2.3155013912  -4.0971679023  -0.7864346225
H    1.8498112471  -0.0136213363   2.6022100680
H    5.5640992772   2.2822276171  -0.9121980600
H   -7.0371488136  -0.0237490894   1.1041922128
H   -6.5006761450  -0.3068976174   2.7742456970
H   -6.0652240810   1.2052882402   1.9516608733
H    1.3413884511   2.1780908074  -2.5097731928
H    1.9359441280   3.7167914998  -3.1515396479
H    1.2898009669   3.6553501089  -1.5046877617
H    5.8247293533   0.5986147210   3.2759086403
H    5.8200546635  -0.8807652289   2.2907652259
H    7.3295747435   0.0193896327   2.5351315869
H    0.5699298837   1.7221949509  -0.1087190724
*