! 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   3.8706039017  -0.2909083706   2.7010036804
S    0.8134985659  -1.2103729959  -1.8720696699
S   -4.2984782681  -0.4980301275  -0.4896770864
F   -0.4208771596   3.9354627461  -0.6506963994
O    1.3614431081  -2.5278569336  -2.0584253835
O    0.6038522482  -0.3210245518  -2.9863027478
O   -4.9700952767  -1.4630460689  -1.3145804562
O   -4.6224446587  -0.3359311080   0.9021515463
N    1.7631750323  -0.3970840731  -0.7458159072
N   -2.6263329404  -1.0363522214  -0.4039985396
N   -1.7896018193  -0.7523415948  -1.3957451322
N   -4.2045113872   0.9076402958  -1.2418493234
N   -0.7710392325  -1.9742673719   0.1946704347
C    1.3975688250   0.8801141856  -0.3014413287
C    2.6125363982  -0.9981556640   0.2115509121
C    2.0383796073   1.0959208348   0.9235439975
C    2.7913075621  -0.0894110551   1.1999067656
C   -0.7018490482  -1.3371155070  -0.9819655727
C    0.5563047894   1.8309611851  -0.8673778515
C    3.2160266173  -2.3446687174   0.0685152771
C    1.8546971343   2.2933819820   1.6072103149
C    0.3922056624   2.9942525015  -0.1460757717
C    1.0169618744   3.2494469455   1.0684415901
C   -2.0114639202  -1.7661965903   0.5468065256
C   -3.5190376048   2.0194555830  -0.5905308791
C   -4.2643335816   0.9794495121  -2.7007031578
H    0.0632182960   1.7112090806  -1.8204928903
H    3.7053863325  -2.4721311928  -0.8953950893
H    3.9718248186  -2.4814791501   0.8384532335
H    2.4838559436  -3.1425169220   0.1890301477
H    2.3487595637   2.4786426170   2.5515719510
H    0.8463444434   4.1881961287   1.5780207800
H   -2.4948576055  -2.1104697185   1.4467491649
H   -3.4732265920   1.8926546220   0.4874936906
H   -4.0734126502   2.9326241823  -0.7971670753
H   -2.5067872142   2.1242696826  -0.9805840551
H   -4.8712249851   0.1799406251  -3.1121584789
H   -3.2680934054   0.9435652927  -3.1408575122
H   -4.7359945465   1.9248648296  -2.9609112479
*