! 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   0.5794119887  -1.2309090783   3.5189966024
S    1.9348216558  -0.9335234913  -1.8592016684
S   -3.2889700187  -0.1028035347  -1.3062589609
F    1.5864498021   4.3177969399  -0.4304420416
O    2.2355974053  -2.3366262725  -1.9877300577
O    2.7458275256   0.0380792728  -2.5517177542
O   -4.0231288642   0.6315137040  -2.3023438921
O   -3.7133040912  -1.4027474078  -0.8637179055
N    1.9136910792  -0.5245265835  -0.2333552702
N   -1.7478529432  -0.3483424618  -2.1122661046
N   -0.6689200108  -0.6025080349  -1.3826095595
N   -2.9206081685   0.8174122425  -0.0421964576
N   -0.1429873717  -0.4530221760  -3.5658252625
C    1.6623066932   0.7980973063   0.1698819073
C    1.5411448317  -1.4049435934   0.8136818052
C    1.1865862738   0.7500208533   1.4840087180
C    1.1342590119  -0.6336019823   1.8475848793
C    0.2482828898  -0.6459815550  -2.3016246080
C    1.8067492943   2.0001248775  -0.5113304697
C    1.6521741588  -2.8808920805   0.7438108615
C    0.8454062351   1.9215571811   2.1515321300
C    1.4561040929   3.1355538871   0.1888885194
C    0.9808299305   3.1280860885   1.4944329410
C   -1.4257912545  -0.2562113681  -3.4148105374
C   -2.5004419590   0.1774947976   1.2082924231
C   -2.3017985269   2.1157343345  -0.3110170373
H    2.1787857182   2.0842395627  -1.5205845520
H    2.6507334180  -3.2021925506   0.4540147914
H    1.4442057242  -3.3013165229   1.7245203023
H    0.9364924691  -3.3195875479   0.0492503262
H    0.4759552202   1.8968092170   3.1678266036
H    0.7235037487   4.0582109867   1.9821516166
H   -2.1367347490  -0.0524979518  -4.1983173697
H   -3.1361161403  -0.6681827919   1.4473994373
H   -2.6215701457   0.9163605012   1.9963043464
H   -1.4604350738  -0.1401462620   1.1719018408
H   -1.2208158184   2.0278389158  -0.4331787255
H   -2.5082724675   2.7636735187   0.5365659372
H   -2.7267287866   2.5824848001  -1.1948140101
*