! 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   3.0685550933   1.9511622372  -1.0353365847
S    0.5555901223  -2.6734357948   0.7572869201
S   -2.9981101073   0.2605677975  -1.9082675571
F   -1.0924753960   1.0616505735   4.3776996185
O    0.2514053945  -3.0784873964   2.1083997739
O    1.2961093405  -3.5598264219  -0.1039348350
O   -2.5861362817   0.0998356678  -3.2760805122
O   -4.3848360033   0.1956784889  -1.5294802487
N    1.3394946770  -1.1937277449   0.8290043131
N   -2.3239436215  -1.1158525539  -1.0442835291
N   -1.0597493838  -1.0784422071  -0.6450764635
N   -2.2654299951   1.5255358489  -1.2502356123
N   -2.0458210631  -2.9968354674  -0.0032694347
C    0.8499218105  -0.1549144229   1.6386430781
C    2.1163496253  -0.6373154550  -0.2176327129
C    1.3643802127   1.0439500879   1.1342741587
C    2.1498579821   0.6993429652  -0.0116617396
C   -0.9596005034  -2.2171489448  -0.0277076632
C    0.0071044616  -0.1807630121   2.7425790894
C    2.7812314705  -1.4296110234  -1.2784644995
C    1.0446725212   2.2553569335   1.7383592000
C   -0.2836843805   1.0431209804   3.3080504196
C    0.2094189119   2.2538966032   2.8375774288
C   -2.9062477533  -2.2649209020  -0.6604481199
C   -0.9501907426   1.9412358331  -1.7446463073
C   -2.5023156010   1.7970237983   0.1680907835
H   -0.4075526697  -1.0813523876   3.1680826168
H    3.4103401830  -0.7716739060  -1.8724101018
H    3.4178951253  -2.2103263268  -0.8668982805
H    2.0677427810  -1.8933505101  -1.9588642125
H    1.4374459788   3.1886874048   1.3581440299
H   -0.0620302830   3.1773495510   3.3303013128
H   -3.9307050612  -2.5212979546  -0.8742421771
H   -0.8484574286   3.0025424302  -1.5322810146
H   -0.8729144629   1.8084980223  -2.8183403530
H   -0.1500614734   1.3946727260  -1.2504335501
H   -2.3174011492   2.8548289447   0.3357722958
H   -1.8338579506   1.2157654349   0.8046570266
H   -3.5321185095   1.5932324926   0.4451200874
*