! 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    1.1654413784   1.7227343448  -1.3376550368
F    1.1466994985  -0.9431429551   1.7642667958
F    0.8603820708  -3.0653337200   1.9874660842
F   -0.1443018190  -2.0043485022   0.4090014910
O    1.0572087780   3.1643585900  -1.4177835249
O    1.1096093406   0.9509781307  -2.5665093125
O    0.2830745422   2.3585943381   1.4178727847
O   -3.3499725929  -1.4416385284  -2.0406779305
N   -0.1058602706   1.1156587698  -0.4411252794
N   -1.5889817621   1.1013292130   1.3540871516
N   -3.5786067257   0.0261842454   1.6230837187
N   -2.4193713130  -0.1579984329  -0.4117236492
N   -4.4657777783  -1.2743532610  -0.1236650008
C    3.0759302650   0.0033348774  -0.2472246174
C    2.4503045351  -1.2384938693  -0.8403421072
C    2.6084889397   1.3151864278  -0.3894618597
C    2.1784067202  -2.3584781381   0.1657027787
C    4.2508666364  -0.1597302150   0.4859758649
C    3.2666126454   2.3970332979   0.1904294157
C    1.0168662206  -2.0911119395   1.0794166877
C    4.9135554308   0.9063268878   1.0673361502
C    4.4185311247   2.1931689343   0.9248209929
C   -0.4153329536   1.5850462303   0.8059080998
C   -2.5575331858   0.2947596927   0.8274838297
C   -4.5104736640  -0.7651057367   1.0990558511
C   -3.3992459292  -0.9390213676  -0.8318901147
C   -5.6654295029  -1.1235839479   1.9636834707
C   -2.2270669159  -1.1436265514  -2.8689505236
H    1.5480688301  -1.0299889918  -1.4064144389
H    3.1544933360  -1.6377564298  -1.5735401859
H    1.9612487101  -3.2767950257  -0.3834908837
H    3.0559228324  -2.5681631166   0.7782148473
H    4.6654994794  -1.1533668151   0.6010785991
H    2.8842953297   3.4003348300   0.0756455309
H    5.8208476858   0.7297160007   1.6296848934
H    4.9234174500   3.0353913691   1.3773005399
H   -0.7900285309   0.5123777543  -0.9142123643
H   -1.7687734127   1.4283833155   2.2953123857
H   -5.3723129930  -1.9272160581   2.6434608662
H   -5.9714696892  -0.2782076414   2.5772078450
H   -6.5078833210  -1.4741776683   1.3727979308
H   -1.3017187998  -1.5266534753  -2.4377288569
H   -2.1375828936  -0.0738068121  -3.0578516265
H   -2.4126264956  -1.6543098235  -3.8095599392
*