! 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    1.3324936135   1.7061955921   1.5185678604
F    1.1699875146  -0.8970978965  -1.6525112745
F    0.0696251135  -2.0891007419  -0.2398690885
F    1.0165121045  -3.0268103988  -1.9286556044
O    1.4191688572   0.8952038054   2.7195266993
O    1.1703345229   3.1379406425   1.6595641054
O    0.2058560645   2.4385319731  -1.1015371431
O   -5.4734420563  -1.2570377030  -1.2810160708
N    0.0184706639   1.0731579004   0.7031422107
N   -1.6010009049   1.0989444145  -0.9716465714
N   -2.2150365831  -0.3494673057   0.7403182826
N   -3.5516845456  -0.0493545489  -1.1692352275
N   -4.2115085035  -1.5552941750   0.5215863850
C    3.2227081838   0.1115417804   0.2258447446
C    2.6959948315  -1.1724291632   0.8250959106
C    2.7103841813   1.3957535292   0.4436395996
C    2.4225230847  -2.2828989294  -0.1901377549
C    4.3481256109   0.0246513334  -0.5930039880
C    3.2748619864   2.5234012211  -0.1472220501
C    1.1758820374  -2.0713840547  -1.0006801877
C    4.9194547165   1.1370412902  -1.1846137668
C    4.3788010555   2.3947557334  -0.9674495255
C   -0.4073847570   1.5977984321  -0.4856273562
C   -2.4774440933   0.2009888891  -0.4327311250
C   -3.1168066477  -1.2306124273   1.1787498387
C   -4.3773602254  -0.9301533888  -0.6425358458
C   -2.8449319580  -1.8727675162   2.4908194110
C   -5.7473510548  -0.6433542555  -2.5403200697
H    3.4593708635  -1.5480935545   1.5095775393
H    1.8166488443  -1.0233351124   1.4432149675
H    3.2602378930  -2.4177935770  -0.8746836244
H    2.3098704056  -3.2272246420   0.3451906222
H    4.7985322490  -0.9441423264  -0.7690232061
H    2.8577575658   3.5037348512   0.0291818471
H    5.7907065789   1.0187592346  -1.8151204086
H    4.8129455141   3.2716999634  -1.4274172903
H   -0.5959830743   0.4000830897   1.1849577776
H   -1.8749288521   1.4854251737  -1.8662364007
H   -1.8604199311  -2.3416258887   2.4854144754
H   -2.8336302107  -1.1193909156   3.2802075109
H   -3.5967507497  -2.6201058491   2.7285526892
H   -4.9698452949  -0.8643644915  -3.2710922960
H   -5.8564661054   0.4365122337  -2.4431972955
H   -6.6880774433  -1.0714967454  -2.8750269789
*