! 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   2.4068040718  -1.5509172103   3.1331237971
S    1.4699573122  -0.4297960985  -2.1915336505
S   -3.7594197657   0.1554218846  -1.4606656544
F   -0.1304972734   4.1714818826   0.2621582378
O    2.1611660097  -1.5974963789  -2.6709220432
O    1.5086466802   0.8105439569  -2.9242925442
O   -4.0311749482   0.7770468983  -2.7253532090
O   -4.5813402322  -0.8955827828  -0.9241107860
N    1.9995051170  -0.1032695221  -0.6231685315
N   -2.2207591648  -0.6603551589  -1.6502491615
N   -1.1673943045   0.0158883263  -2.0991779728
N   -3.4603022352   1.2810018759  -0.3421027914
N   -0.5607609340  -2.0171859212  -1.3378292498
C    1.4041124434   0.9503898637   0.0958679013
C    2.3843896740  -1.1178483242   0.2918329572
C    1.4344787054   0.6079101590   1.4511566128
C    2.0587800586  -0.6792519231   1.5292531778
C   -0.2161263233  -0.8464659253  -1.8899534098
C    0.8787248503   2.1597147466  -0.3406188070
C    3.1003994465  -2.3573813139  -0.0939289994
C    0.9265430206   1.4801783935   2.4079148252
C    0.3844435838   2.9923968305   0.6417475753
C    0.3877905028   2.6832505644   1.9958057360
C   -1.8475298808  -1.8679819693  -1.1828056693
C   -2.9017718166   0.7997250203   0.9219996621
C   -2.9539888208   2.5810289363  -0.7913092789
H    0.8629350090   2.4731871816  -1.3729394347
H    3.5196679618  -2.8198349795   0.7964626208
H    2.4466088063  -3.0924912110  -0.5612250402
H    3.9247311618  -2.1522262791  -0.7737100477
H    0.9487146384   1.2298018909   3.4598706062
H   -0.0177658190   3.3846617306   2.7120980330
H   -2.5287214356  -2.5902306204  -0.7639386892
H   -3.3797506969  -0.1212407711   1.2433951002
H   -3.0973563144   1.5502168111   1.6831046292
H   -1.8211112543   0.6443008154   0.8591939723
H   -1.9252125438   2.5313614198  -1.1446277046
H   -3.0076285170   3.2495520097   0.0634319644
H   -3.5861211476   2.9944140049  -1.5701059479
*