! 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   2.6704377499   0.6272396479   0.0125916497
O   -0.0619467601   1.8559491459   0.4099996738
O   -2.6193250796  -1.9144801919   0.0904619316
N   -1.3909485647   0.0054714992   0.2749899317
N   -0.3882328622  -2.0563168405  -0.1036126593
C   -2.6049126903   0.8369535842   0.4640606976
C   -3.4986546738   0.8541655466  -0.7738748918
C   -3.3467435328   0.4989425521   1.7478236192
C   -0.1493677659   0.6527981320   0.2535513158
C   -1.5434536666  -1.3462280021   0.0892378657
C   -2.7708052593   1.2704461080  -2.0422937158
C    0.8648866622  -1.5353779522  -0.1332884588
C    0.9969181756  -0.2009711419   0.0378512263
C    1.9822486648  -2.4910969802  -0.3540537167
H   -2.2172328535   1.8453931513   0.5818815012
H   -4.2933377023   1.5747187308  -0.5633032556
H   -3.9921770407  -0.1066798575  -0.9173314757
H   -3.8400122684  -0.4688659137   1.7187370054
H   -2.6769259166   0.5227090457   2.6076357815
H   -4.1127192126   1.2570203706   1.9141815830
H   -2.2892745234   2.2428750503  -1.9251812197
H   -2.0024061940   0.5520210895  -2.3333375424
H   -3.4675073029   1.3480346016  -2.8772916329
H   -0.5077983187  -3.0521495129  -0.2334843410
H    1.6175842607  -3.5106856357  -0.4585231321
H    2.6818655675  -2.4663168504   0.4806717637
H    2.5367582310  -2.2363610346  -1.2566375164
*