! 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
S   -1.4744092519   1.2316949971  -0.6764130923
F   -4.1414371382   1.5674289884   0.4609129584
F   -5.0549138222   0.2913759652   1.9218020884
F   -3.2971249953   1.4079889041   2.4373940315
O   -1.3055978946   2.2254077134   0.3645960590
O   -2.3442618389   1.4687332301  -1.8032662773
O   -0.4035898128  -0.2735435428  -3.1084509288
O    5.6988648249  -1.8436288821  -0.6301307280
O    3.2142692244   1.2329164307   1.8011913131
N    0.0558983299   0.9099348255  -1.1990210590
N   -1.1980643410  -1.3319662282  -0.2370911923
N    1.6349889918  -0.4823496820  -2.1736299990
N    3.6671655317  -1.1581118651  -1.4088099556
N    2.4111627441   0.4022430827  -0.1679884520
C   -1.9587156492  -0.3246069193   0.1172532134
C   -3.0237506873  -0.4336685288   1.0090324942
C   -3.2623076205  -1.6954962786   1.5390573205
C   -3.8803350251   0.7182998699   1.4553281673
C   -2.4648288949  -2.7615565617   1.1634994794
C    0.3549503008   0.0247703043  -2.2191677253
C   -1.4394101098  -2.5342430633   0.2649395209
C    2.6066991985  -0.4016372218  -1.1996413668
C    4.6158061444  -1.1041139512  -0.4847445297
C    3.3692540116   0.4475132225   0.7526450948
C    4.5278796841  -0.3026903782   0.6484425391
C    5.8062831301  -2.6922787430  -1.7698741351
C    2.0218780158   2.0055483880   1.9161572193
H    0.8030791868   1.0263649636  -0.4928077694
H   -4.0642636434  -1.8581810717   2.2453994458
H   -2.6373813783  -3.7499689591   1.5636078224
H   -0.7881313105  -3.3354408670  -0.0593721190
H    1.8594790699  -1.0986338614  -2.9440289106
H    5.3077692034  -0.2677982604   1.3950284401
H    4.9960175383  -3.4202675738  -1.8094514052
H    5.8214870172  -2.1212205527  -2.6983794317
H    6.7519660938  -3.2157474282  -1.6563869138
H    2.1275142557   2.5736921395   2.8364562604
H    1.1374022461   1.3722578384   1.9964557011
H    1.9077903295   2.7005156700   1.0836376570
*