! 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   2.7753346673   0.5380111667   0.1429740780
O    0.0433922622   1.8322951508   0.2054334998
O   -2.5519609436  -1.9164861860  -0.0701390905
N   -1.3049585602  -0.0042888356   0.0652048676
N   -0.3154711823  -2.1034957582  -0.0533793028
C   -2.5128015188   0.8558216214   0.1014564539
C   -3.3232959839   0.7653412920  -1.1927014259
C   -3.3268239479   0.6348652697   1.3681213070
C   -0.0545182628   0.6221104967   0.1215422148
C   -1.4687069418  -1.3650382826  -0.0224861083
C   -4.2859941613   1.9355300937  -1.3408221573
C    0.9454882015  -1.6025717937  -0.0089468096
C    1.0882921730  -0.2613903955   0.0774563787
C    2.0603168860  -2.5853776526  -0.0590409843
H   -2.1147659283   1.8663278301   0.1515101080
H   -3.8803786329  -0.1696007040  -1.2389804812
H   -2.6332068772   0.7685294086  -2.0399889239
H   -2.6969640450   0.7108922855   2.2545584111
H   -4.0846617486   1.4134096248   1.4509356161
H   -3.8351477860  -0.3260775676   1.3840034637
H   -5.0474339168   1.9447467511  -0.5604426703
H   -3.7622072477   2.8924209660  -1.3067169173
H   -4.8065198893   1.8792960964  -2.2966847767
H   -0.4412351019  -3.1048483632  -0.1176006795
H    2.6989857610  -2.4001462788  -0.9219591416
H    1.6889794979  -3.6056408926  -0.1259004129
H    2.6811257767  -2.5091223632   0.8329157572
*