! 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
Br   2.3079488386  -1.5581496437   3.1262631792
S    1.4556928173  -0.4045635414  -2.1999973324
S   -3.7611794653   0.0779110239  -1.3520173425
F   -0.1076595029   4.2184963747   0.2605944455
O    2.1805127865  -1.5469598927  -2.6903422185
O    1.4635741141   0.8448982046  -2.9180624139
O   -4.1385136524   0.6191324766  -2.6274998557
O   -4.5184793165  -0.9614705255  -0.7072182117
N    1.9743223967  -0.0805188340  -0.6267422695
N   -2.2178389290  -0.7148056929  -1.6026248595
N   -1.1795602819  -0.0016480168  -2.0272639426
N   -3.4139810945   1.2668142328  -0.3214040627
N   -0.5463091678  -2.0836838765  -1.4431597080
C    1.3852376142   0.9779681527   0.0915236558
C    2.3310821059  -1.1064995582   0.2880496372
C    1.3967535785   0.6281965855   1.4454541313
C    1.9975276931  -0.6700504976   1.5237522101
C   -0.2189323898  -0.8715155531  -1.9092899041
C    0.8814541571   2.1973653790  -0.3424592949
C    3.0287701833  -2.3570041894  -0.0961932611
C    0.8947151874   1.5034400336   2.4025047246
C    0.3892771363   3.0315721160   0.6395150104
C    0.3790883092   2.7171538451   1.9922767751
C   -1.8302758137  -1.9545983232  -1.2466126350
C   -2.7897064171   0.8690378372   0.9411242373
C   -2.9702260837   2.5566924537  -0.8582316318
H    0.8780363161   2.5161996921  -1.3729453786
H    3.8745794564  -2.1615727448  -0.7520993219
H    3.4139379636  -2.8403930120   0.7984373291
H    2.3710130539  -3.0709562092  -0.5899288926
H    0.9027557503   1.2463966610   3.4530594540
H   -0.0228137788   3.4203376367   2.7087817321
H   -2.4983008392  -2.7114379057  -0.8700767357
H   -2.9398980208   1.6745443181   1.6546705698
H   -1.7158579625   0.6981771266   0.8308182947
H   -3.2557913077  -0.0221916251   1.3511859276
H   -3.0611768650   3.2797757188  -0.0522133380
H   -3.6157881721   2.8821713495  -1.6669462898
H   -1.9383376885   2.5316006475  -1.2040775290
*