! 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 "1-OCTANOL"
end
*xyz 0 1
Br   2.6689891130   0.6282018500   0.1558866987
O   -0.1302920735   1.6970460388  -0.2362413821
O   -2.4464763019  -2.2358862628  -0.1794135989
N   -1.3381449725  -0.2296112392  -0.2087935447
N   -0.2161336090  -2.2463625588   0.0666830241
C   -2.6133677204   0.5032902118  -0.4020981100
C   -2.9304003787   1.4280433714   0.7751654036
C   -2.6746621342   1.1755676315  -1.7663297798
C   -0.1436833367   0.4877534826  -0.1408726498
C   -1.4108550503  -1.6027615821  -0.1129476605
C   -4.3990877785   1.8283627376   0.8033858678
C    1.0029506960  -1.6507396999   0.1527132724
C    1.0544536206  -0.3056268764   0.0517907996
C    2.1739657499  -2.5469943685   0.3528515909
H   -3.3720847532  -0.2761985208  -0.3989303382
H   -2.3101216918   2.3232749033   0.7465275978
H   -2.6911461581   0.9046707165   1.7048187318
H   -2.0091320188   2.0317796056  -1.8502238081
H   -2.4308790543   0.4679630515  -2.5599215349
H   -3.6907030370   1.5224682519  -1.9546083475
H   -4.6094518426   2.4381234909   1.6826453865
H   -4.6858218971   2.4170392003  -0.0690267113
H   -5.0538940212   0.9556536453   0.8459640825
H   -0.2745593956  -3.2527654278   0.1391410202
H    2.6859657267  -2.3111466275   1.2856254626
H    2.8945661373  -2.4307342624  -0.4562237467
H    1.8757428921  -3.5931114500   0.3889874420
*