! 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    1.0683491449   1.1730951356   1.4779331695
F    2.8183651821  -4.3097179602   0.1722086362
F    2.2104952584  -3.6119866800  -1.7721026520
F    0.8801298857  -3.4100602062  -0.0946847026
O    1.1130334943  -0.1745586281   2.0169392064
O    1.0119567718   2.2957604372   2.3906532431
O   -0.0914764338   3.2557865677  -0.3067675307
O   -3.4745446344  -1.8782898305   0.9993160833
N   -0.3046328877   1.1548656876   0.5277630534
N   -2.0361046453   2.1596826034  -0.6547242805
N   -4.1551035310   1.4265099976  -1.0623189298
N   -2.6839666949   0.0959477606   0.1950171803
N   -4.8794785124  -0.6389834142  -0.2002144780
C    2.7514368994   0.4822909174  -0.6209094581
C    2.0471261483  -0.8279326880  -0.8622013270
C    2.4040271199   1.4327833141   0.3451071037
C    2.7680567076  -1.9763009325  -0.1534970010
C    3.8567579146   0.7735244642  -1.4170737148
C    3.1157378262   2.6179421989   0.4994123859
C    2.1704376977  -3.3206709452  -0.4612341224
C    4.5844033282   1.9418885335  -1.2634757324
C    4.2127771159   2.8704363272  -0.3036577729
C   -0.7556087400   2.2598271056  -0.1414060111
C   -2.9845845209   1.1871606036  -0.4978568938
C   -5.0729309456   0.4793059568  -0.8843911313
C   -3.6695366788  -0.7774604208   0.3176811084
C   -6.4172644497   0.7144493383  -1.4736927107
C   -2.2002684155  -2.1062985724   1.6005485331
H    1.0012571112  -0.7904924619  -0.5655453721
H    2.0467687020  -1.0013215892  -1.9396195516
H    3.8177659639  -2.0042744539  -0.4541913248
H    2.7483266618  -1.8311718069   0.9269889533
H    4.1488842968   0.0627384172  -2.1808143396
H    2.8230146128   3.3450393618   1.2425876921
H    5.4386468018   2.1289942198  -1.9006128690
H    4.7676187910   3.7903756488  -0.1804069782
H   -0.9701133927   0.3835630371   0.6744232186
H   -2.3366898923   2.9698567028  -1.1825984498
H   -6.9723749648   1.4121923464  -0.8422325402
H   -6.3369350564   1.1682177396  -2.4600938145
H   -6.9876917616  -0.2086422532  -1.5388789083
H   -1.4152102417  -2.1899064575   0.8494548471
H   -2.2883737309  -3.0539154354   2.1239601434
H   -1.9489090329  -1.3265931175   2.3195113848
*