! 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    0.9127118945   0.5587542124   1.3267750901
F    3.6207469834  -4.0692193541  -0.7828612038
F    3.6469486010  -3.3297025953   1.2382370518
F    5.3560547938  -3.0395531556  -0.0327213727
O    1.2913439535  -0.7979777931   1.6576212262
O    0.7011926928   1.5182136000   2.3944193269
O    0.0988602968  -0.8069128377  -1.1717707294
O   -6.6095403763   0.1521834094  -1.1027793146
N   -0.5567487360   0.5441142680   0.5300410989
N   -2.0873752294  -0.2807646904  -1.0159548607
N   -3.1626901412   0.9796482358   0.6170920953
N   -4.3493601997  -0.0847630910  -1.1096379453
N   -5.4971498441   1.1565385134   0.5351920576
C    3.2699104835   0.7389826343  -0.1899859079
C    3.8679973755  -0.5390256190   0.3403853670
C    2.0184783330   1.2720615360   0.1335140924
C    3.4325862693  -1.7387086211  -0.5029853826
C    4.0321058571   1.4609025735  -1.1106278991
C    1.5768011202   2.4828193586  -0.3981579934
C    4.0122377987  -3.0370120953  -0.0193492548
C    3.5929008038   2.6479839879  -1.6676156803
C    2.3580525431   3.1681004617  -1.3070737756
C   -0.7786623340  -0.2215799762  -0.5780705887
C   -3.2312777794   0.2313201041  -0.4706576825
C   -4.3320148785   1.4203125871   1.0895628097
C   -5.4435567944   0.4036810628  -0.5621525287
C   -4.2892712482   2.2563484719   2.3170572923
C   -6.6649023827  -0.6504201055  -2.2819415350
H    4.9522435319  -0.4317407631   0.2881052972
H    3.6245190559  -0.6895488652   1.3886673107
H    2.3472949445  -1.8324678916  -0.5073723888
H    3.7447304083  -1.5979844636  -1.5404366081
H    5.0055437834   1.0748260571  -1.3873447043
H    0.6146157905   2.8923795437  -0.1183608154
H    4.2197563622   3.1719367221  -2.3769710354
H    2.0068842166   4.1019470820  -1.7239978677
H   -1.3643942031   1.0022101476   0.9779897082
H   -2.2198524650  -0.8405225336  -1.8489725261
H   -5.2867078610   2.5592289209   2.6232971261
H   -3.8183355759   1.7044678244   3.1316418112
H   -3.6833215471   3.1468229225   2.1442929145
H   -6.1276687347  -0.1846780626  -3.1077459846
H   -7.7188302566  -0.7251135183  -2.5349076692
H   -6.2641282894  -1.6483409180  -2.1058729480
*