! 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   -1.5313287869   1.2270348370  -0.6934542180
F   -3.2230050482   1.4134700972   2.4896658974
F   -4.1658078113   1.4687449845   0.5520300469
F   -4.9461737764   0.1987003911   2.0937398265
O   -1.3727271830   2.2520982727   0.3173386559
O   -2.4474427971   1.3951009671  -1.7948219744
O   -0.4675098519  -0.2269080360  -3.1681634670
O    5.6380609628  -1.8137068914  -0.7204104456
O    3.1556830836   1.2332502392   1.7512275950
N   -0.0050356324   0.9565365283  -1.2588486377
N   -1.1397696255  -1.3148603222  -0.2225326227
N    1.5785921777  -0.4232053920  -2.2488692261
N    3.6103530101  -1.1102002870  -1.4933612521
N    2.3555318554   0.4354791179  -0.2326493409
C   -1.9185000500  -0.3290536833   0.1529184619
C   -2.9293100655  -0.4588407698   1.1028347426
C   -3.0841257947  -1.7147026479   1.6765595525
C   -3.8168994578   0.6659253921   1.5579578578
C   -2.2630163930  -2.7563895875   1.2840924070
C    0.2939069275   0.0731813888  -2.2821258694
C   -1.3018358315  -2.5122647379   0.3211572008
C    2.5511075018  -0.3547588328  -1.2747452356
C    4.5572448958  -1.0722211261  -0.5667071775
C    3.3113494541   0.4638311010   0.6908524637
C    4.4683976756  -0.2879709744   0.5783586794
C    5.7447067697  -2.6451082692  -1.8729280343
C    1.9572992790   1.9937036730   1.8836586784
H    0.7499279864   1.0768727366  -0.5615960999
H   -3.8398607204  -1.8910261359   2.4290716033
H   -2.3698182756  -3.7393664354   1.7190398281
H   -0.6382804597  -3.2950282688  -0.0225800095
H    1.8036555208  -1.0297772733  -3.0267561473
H    5.2459040622  -0.2677914408   1.3279570765
H    5.7587308416  -2.0603684180  -2.7928819280
H    6.6907894710  -3.1698046111  -1.7684594133
H    4.9347140634  -3.3727748607  -1.9224884492
H    1.0807025153   1.3501481378   1.9697935343
H    1.8263346373   2.6927910755   1.0572790410
H    2.0672264111   2.5569825521   2.8064651090
*