! 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   0.6592334708  -1.2322381618   3.5530251817
S    1.9316142694  -0.9217680906  -1.8587369278
S   -3.3017636248  -0.0946856890  -1.3319611647
F    1.5990528672   4.3337459079  -0.3938483432
O    2.2685703412  -2.3158209755  -1.9809465004
O    2.7160710223   0.0751492178  -2.5433660419
O   -4.0234537575   0.6575403980  -2.3227948447
O   -3.7406986201  -1.3902680959  -0.8938587817
N    1.8824821592  -0.5124221186  -0.2331433883
N   -1.7622981954  -0.3590180933  -2.1361988764
N   -0.6820686234  -0.5768474872  -1.3955223989
N   -2.9090457865   0.8131016799  -0.0699138868
N   -0.1608232069  -0.5493531651  -3.5803251563
C    1.6593132966   0.8086096567   0.1833273344
C    1.5400671611  -1.3963853924   0.8180497105
C    1.2191701352   0.7566946310   1.5105520077
C    1.1674151557  -0.6282023234   1.8683294717
C    0.2389365614  -0.6769256676  -2.3086017444
C    1.7968015017   2.0145118439  -0.4937821263
C    1.6323240918  -2.8734758432   0.7335176865
C    0.9057589333   1.9279868784   2.1926381058
C    1.4756348183   3.1486667823   0.2217166686
C    1.0343061377   3.1370860306   1.5393963664
C   -1.4448784745  -0.3428104030  -3.4448914080
C   -2.5108105692   0.1807014618   1.1876737779
C   -2.3215049430   2.1260427592  -0.3237462393
H    2.1427608552   2.1006011202  -1.5123818454
H    2.6239702162  -3.2057266263   0.4315404035
H    1.4266901543  -3.3011192530   1.7118534805
H    0.9053970395  -3.2963354624   0.0399782393
H    0.5654360482   1.9007253705   3.2192771208
H    0.7996931587   4.0668294896   2.0399181792
H   -2.1593476805  -0.1804070909  -4.2354690813
H   -3.0908711914  -0.7163499231   1.3783355956
H   -2.7230281025   0.8895095034   1.9852268905
H   -1.4494768878  -0.0618947614   1.1947326510
H   -1.2361045398   2.0634097989  -0.4241071490
H   -2.5615187210   2.7693245469   0.5197444599
H   -2.7381609081   2.5823034005  -1.2175433135
*