! 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    1.1356124849   2.4638955205  -0.7311537893
F    1.7656622937  -2.8900068672  -0.8198666219
F   -0.3725391071  -2.6424260708  -0.8823345360
F    0.8223645943  -1.3755284383   0.3808137892
O    1.2595561299   3.7923036621  -0.1739658188
O    0.8871257862   2.3111816470  -2.1517575977
O    0.4206484947   2.0356440341   2.1436722634
O   -4.6583541674  -2.4023080573   1.5530674741
N   -0.1706826128   1.6903778457  -0.0252925260
N   -1.3476885369   0.7047865950   1.7217198180
N   -2.1973162294   0.0255275655  -0.3347717706
N   -3.0154216648  -0.8389703935   1.6912168757
N   -3.9049853661  -1.5763336417  -0.3646435657
C    2.9009976378   0.2903382972  -0.8295997259
C    2.2935220858  -0.3225924907  -2.0705554106
C    2.5310455027   1.4958531241  -0.2121877803
C    0.9228246668  -0.9931375096  -1.9559534314
C    3.9856869867  -0.3810562023  -0.2681793985
C    3.2319137213   2.0065663309   0.8768499625
C    0.7894436701  -1.9709693750  -0.8238517678
C    4.6776433834   0.1072250611   0.8282502339
C    4.3078210827   1.3120934894   1.3995796164
C   -0.3064578636   1.5250104209   1.3239789316
C   -2.2130106230  -0.0548403951   0.9882068424
C   -3.0679848869  -0.7584710032  -0.9718158285
C   -3.8311158650  -1.5768198236   0.9630239052
C   -3.0682273028  -0.7252834030  -2.4578918567
C   -4.6414253461  -2.4969352082   2.9773481847
H    2.2201176955   0.4207039260  -2.8617629557
H    3.0021851944  -1.0654526843  -2.4358640917
H    0.1178702628  -0.2657464830  -1.8751442968
H    0.7420747243  -1.5340889358  -2.8866955710
H    4.3084926085  -1.3110668144  -0.7184009484
H    2.9455744199   2.9473212475   1.3223135127
H    5.5138349632  -0.4528406332   1.2254862151
H    4.8476258112   1.7151037770   2.2453015995
H   -0.8640212506   1.2324055548  -0.6335452331
H   -1.4294912022   0.6016890687   2.7255878416
H   -2.5057934792  -1.5786086276  -2.8433024992
H   -4.0819281746  -0.8080150536  -2.8455215883
H   -2.6077127661   0.1838354229  -2.8371412309
H   -5.3984750102  -3.2340645620   3.2298036631
H   -4.8931977141  -1.5455854894   3.4449500196
H   -3.6721446621  -2.8351051013   3.3429459746
*