! 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 "WATER"
end
*xyz 0 1
S   -1.7202938740   1.3618985533  -0.1371615920
F    0.3250386204  -2.7018563935  -2.7542332638
F    1.2083081467  -2.7112695751  -0.7948159141
F    0.0107196237  -4.3791834474  -1.4418428906
O   -1.6538442589   1.9986957646  -1.4357944332
O   -2.6334613272   1.8510805236   0.8728062930
O   -4.8799572971  -0.4466441898   1.5550483535
O   -4.9737316618   0.5909955650  -0.4313705242
O   -0.6165411398   0.1208370997   2.2549610231
O    3.2499349159   2.8890041109  -1.8283024590
O    6.0610640852   0.9954371773   1.3433045927
N   -0.9950366292  -1.0625670270  -0.8029433034
N   -0.1683805423   1.3932242045   0.4303154831
N    1.5412295195   0.5872689251   1.7811679064
N    2.3747622565   1.7433192921  -0.0541505595
N    3.7959193806   0.7889832631   1.5695366831
C   -2.0253770879  -0.3963483593  -0.3479167214
C   -3.2437540722  -0.9657677160  -0.0097109451
C   -1.1062064603  -2.3729680716  -0.9326452788
C   -3.3374895899  -2.3449085696  -0.1272526265
C   -2.2525289138  -3.0683621231  -0.5936508441
C   -4.4532766431  -0.1654376165   0.3465882076
C    0.1192276950  -3.0521707279  -1.4823894324
C    0.1959103690   0.6671245037   1.5379473636
C    2.6135989917   1.0684461224   1.0566769307
C    3.4342723309   2.1987934867  -0.7166568979
C    4.8431442373   1.2424004569   0.8935831477
C    4.7284678624   1.9757967071  -0.2814591520
C   -6.0719167524   0.2154447882   2.0024187687
C    1.9189992714   3.1228109496  -2.2849426125
C    6.2184532722   0.2349173461   2.5395416418
H   -4.2535601954  -2.8568729863   0.1325866547
H   -2.3205260479  -4.1419104232  -0.6856289581
H    1.7841280897   0.0655664730   2.6130943084
H    5.5895375977   2.3454029084  -0.8183406831
H   -6.9235158842  -0.0488491949   1.3777824197
H   -6.2400922552  -0.1349583616   3.0153765530
H   -5.9388562448   1.2960901379   2.0085794511
H    1.4148707496   2.1913647105  -2.5441605615
H    2.0186779703   3.7272582004  -3.1818324489
H    1.3312559441   3.6757460793  -1.5519628052
H    5.7624036786   0.7308436416   3.3955242130
H    5.8021297938  -0.7666469538   2.4378474638
H    7.2903588117   0.1610961934   2.6993421296
H    0.5896843254   1.7280282643  -0.1846452864
*