! 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   3.0999159005   2.0588839529  -0.7593242189
S    0.5738174380  -2.6895889061   0.6175016486
S   -2.8273615197   0.3456015742  -2.1230500083
F   -1.2234678829   0.8059893464   4.4458134819
O    0.1039657635  -3.1373001010   1.9064947151
O    1.4284540100  -3.5477521642  -0.1632921771
O   -2.0413299852   0.6075131533  -3.2968636988
O   -4.2184016105  -0.0124985478  -2.2116988935
N    1.3250246176  -1.2083445652   0.8305600331
N   -2.1397659044  -1.0923723576  -1.3927284533
N   -0.9676853124  -1.0111964433  -0.7757835508
N   -2.5802127071   1.4933051441  -1.0275960982
N   -1.8046826361  -3.0973702976  -0.6421417249
C    0.8027011966  -0.2277529973   1.6917622894
C    2.1331192877  -0.5801105866  -0.1504429734
C    1.3377491726   1.0012905320   1.2916168058
C    2.1574459078   0.7382931153   0.1486307246
C   -0.8296375314  -2.2305174779  -0.3489974583
C   -0.0748147331  -0.3250787819   2.7644985245
C    2.8241146970  -1.2984621626  -1.2468589757
C    1.0059939987   2.1687622027   1.9714560672
C   -0.3791284525   0.8575133937   3.4049732590
C    0.1350149252   2.0954521875   3.0393820982
C   -2.6339470486  -2.3401331942  -1.3093779387
C   -3.1557887074   1.2986279905   0.3032867731
C   -1.3274056796   2.2536818784  -1.0527381050
H   -0.5058994776  -1.2500855453   3.1131796379
H    2.1289089393  -1.7634956867  -1.9453622657
H    3.4220305963  -0.5906561768  -1.8153107550
H    3.4957159027  -2.0683979460  -0.8706668114
H    1.4154011957   3.1240957895   1.6719167445
H   -0.1463313808   2.9833483586   3.5886696686
H   -3.5744516555  -2.6449132659  -1.7374835798
H   -4.0966062234   0.7580163555   0.2575536207
H   -3.3590055291   2.2789029411   0.7266011859
H   -2.4654342409   0.7666157518   0.9607768680
H   -1.4998888516   3.1627685273  -0.4824941708
H   -1.0664354357   2.5430661486  -2.0649801720
H   -0.5060494641   1.6999113380  -0.6009295940
*