! 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   2.6696154159   0.6253449218   0.1582458472
O   -0.1299779668   1.6988186997  -0.2293088734
O   -2.4464390212  -2.2355110525  -0.1820541388
N   -1.3362298281  -0.2299969922  -0.2110358520
N   -0.2157531718  -2.2472075175   0.0648004612
C   -2.6125337794   0.5029020907  -0.4015653729
C   -2.9288905470   1.4279429435   0.7749888040
C   -2.6773298903   1.1749429164  -1.7652116018
C   -0.1419449070   0.4870389851  -0.1398736030
C   -1.4077798561  -1.6020509055  -0.1157172668
C   -4.3977258535   1.8277403394   0.8008935958
C    1.0027344772  -1.6510927623   0.1523084216
C    1.0540111496  -0.3054163507   0.0526585876
C    2.1732068446  -2.5458332574   0.3534088635
H   -3.3716306468  -0.2756774971  -0.3964602781
H   -2.3091445382   2.3231384165   0.7451379953
H   -2.6914171631   0.9058076220   1.7051427176
H   -2.0038771304   2.0241901377  -1.8531747688
H   -2.4480283680   0.4650036094  -2.5602581242
H   -3.6911722139   1.5323220368  -1.9437831338
H   -4.6083413084   2.4394746288   1.6781699756
H   -4.6835452388   2.4127983853  -0.0738759458
H   -5.0505619221   0.9540882408   0.8449216726
H   -0.2728034680  -3.2537897953   0.1378019643
H    2.6831784936  -2.3081632440   1.2864724217
H    2.8932599976  -2.4279814070  -0.4555204812
H    1.8748581196  -3.5915330156   0.3894430903
*