! 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   -1.8052363208   1.3950322175  -0.2775362861
F    0.9798741443  -2.6879819233  -1.8047978520
F    1.3191457510  -2.5615036638   0.3137607326
F    0.4108994523  -4.3253081317  -0.5266144455
O   -1.7040988937   1.8965387354  -1.6314832908
O   -2.7885453386   1.9228727712   0.6402002929
O   -5.2326238682  -0.5215279008   0.9264798705
O   -4.8056508320   0.5201336267  -1.0121757118
O   -0.7542979672   0.5322748051   2.3223728357
O    5.9271459843   0.8755756744   1.2185930597
O    3.1760654891   2.4832662191  -2.1574161199
N   -0.8680733444  -1.0433749598  -0.4672842136
N   -0.2854324933   1.5647769137   0.3516847960
N    1.4097362275   0.8855826568   1.7875159110
N    3.6642741847   0.8833580215   1.5060635082
N    2.2720932827   1.6985886042  -0.2128191893
C   -1.9939068228  -0.3972707417  -0.3186367688
C   -3.2281291940  -1.0072288250  -0.1397871106
C   -0.8883827094  -2.3640378048  -0.4332905128
C   -3.2332671685  -2.3928758657  -0.0806104970
C   -2.0452393539  -3.0922123254  -0.2285235715
C   -4.5041429835  -0.2345372309  -0.1265567301
C    0.4652061635  -2.9970864839  -0.6139017147
C    0.0623017171   0.9666021929   1.5417089546
C    2.4902796084   1.1735547230   0.9803746123
C    4.7228387270   1.1483011027   0.7535375938
C    3.3419675036   1.9599618971  -0.9581148012
C    4.6292685868   1.7024733544  -0.5182130682
C   -6.5027517909   0.1300446517   1.0459460485
C    6.0496283426   0.2878478776   2.5114521085
C    1.8541487282   2.7479961802  -2.6204886182
H   -4.1583493306  -2.9327349485   0.0685895078
H   -2.0440938651  -4.1711816924  -0.1816966919
H    1.6450980232   0.4695088402   2.6793688467
H    5.4989567247   1.9154925298  -1.1224326752
H   -7.1674618175  -0.1515858637   0.2299852825
H   -6.9203966441  -0.2093113923   1.9888731879
H   -6.3879269395   1.2132164255   1.0690813053
H    7.1157909824   0.1477931064   2.6690240631
H    5.5495865682  -0.6794601995   2.5644079365
H    5.6543994616   0.9395065068   3.2907938702
H    1.2644752573   1.8338485238  -2.7022225321
H    1.3392542384   3.4684659946  -1.9839724127
H    1.9712102463   3.1774318637  -3.6118782205
H    0.4875014307   1.7792198009  -0.2975988835
*