! 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  -0.2770705081  -0.6965509445   3.4032765467
S    2.0643641548  -1.1128118331  -1.5812487319
S   -2.9911317009   0.5306476279  -1.8379591544
F    3.1735429547   4.1137722189  -0.1085801612
O    2.3733199673  -2.5206406357  -1.5674066502
O    2.9319394925  -0.1955716345  -2.2786022425
O   -2.8018672444   1.9078216385  -2.2019582529
O   -3.9891980849  -0.2858310037  -2.4754261748
N    1.9053252087  -0.5758429708  -0.0008359935
N   -1.5103899714  -0.2942626591  -2.2980396257
N   -0.4290264857  -0.1624421374  -1.5407648944
N   -3.0343133187   0.3829630171  -0.2407886247
N   -0.0222343245  -1.5161828722  -3.2930373084
C    1.9965323308   0.7767879485   0.3711837056
C    1.0997990865  -1.2610709967   0.9435315118
C    1.2990449956   0.9222425154   1.5758678454
C    0.7548145025  -0.3631458776   1.8930781969
C    0.4139800373  -0.9178722268  -2.1795656639
C    2.6539287806   1.8471309316  -0.2212901446
C    0.7626637674  -2.7016734971   0.8520931996
C    1.2381760856   2.1586010700   2.2107939009
C    2.5584365828   3.0542504380   0.4371958614
C    1.8715669763   3.2388736135   1.6306849630
C   -1.2603276301  -1.1015339126  -3.3436963822
C   -3.0675281428  -0.9679408312   0.3184988652
C   -2.3656598667   1.3850423278   0.5933366367
H    3.2201363737   1.7773965206  -1.1358540057
H    0.1704149844  -2.9473575910  -0.0305869652
H    1.6536558617  -3.3271822673   0.8425755881
H    0.1706972915  -2.9877187978   1.7175618715
H    0.7042037763   2.2801785392   3.1435210235
H    1.8421633990   4.2154528042   2.0940460076
H   -1.9878368061  -1.3537344590  -4.0974169840
H   -3.6233858966  -1.6499662942  -0.3180466499
H   -3.5776512312  -0.9219456212   1.2773283488
H   -2.0611252677  -1.3605959863   0.4719727304
H   -2.5486651973   2.3881627473   0.2240938182
H   -1.2935490826   1.2107417972   0.6615584239
H   -2.8047957006   1.3153399006   1.5851436071
*