! 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   -1.7891876279   1.4347529192  -0.0492416309
F    0.9776132362  -2.5512267436  -1.8123627577
F    1.2529814708  -2.6357816239   0.3174879505
F    0.3375998394  -4.2907268880  -0.7151895840
O   -1.7384443812   2.0416629816  -1.3621176573
O   -2.7225013505   1.8958275201   0.9521513068
O   -5.3553985506  -0.6094630023   0.7835916971
O   -4.7134466711   0.7585905780  -0.8716174472
O   -0.6374605724   0.4239526143   2.4645369127
O    5.9988334578   0.8166235677   1.1306430011
O    3.1184707330   2.4328149005  -2.1322596801
N   -0.8847106369  -1.0017705021  -0.3933314550
N   -0.2412386170   1.5410506630   0.5219641055
N    1.5044225015   0.7959301689   1.8608361197
N    3.7478936887   0.8114077093   1.5001615187
N    2.2909642773   1.6377440625  -0.1583369102
C   -2.0034708557  -0.3477966768  -0.2297292531
C   -3.2534592197  -0.9497875961  -0.1439745255
C   -0.9268275432  -2.3205536720  -0.4727267134
C   -3.2812316022  -2.3351126740  -0.1979856275
C   -2.1000106726  -3.0420899722  -0.3650852217
C   -4.5157718437  -0.1582411919  -0.1187742379
C    0.4204081336  -2.9616987297  -0.6722871997
C    0.1479636860   0.8879045683   1.6697975855
C    2.5540415934   1.1010187554   1.0204780054
C    4.7769442869   1.0852507665   0.7108460019
C    3.3312159527   1.9046498984  -0.9423284755
C    4.6346834971   1.6455323354  -0.5537882075
C   -6.6325747857   0.0331693616   0.8748119678
C    6.1706272654   0.2298521887   2.4179972304
C    1.7783497311   2.6854781952  -2.5473135965
H   -4.2185975263  -2.8694225202  -0.1260016886
H   -2.1183350153  -4.1208973231  -0.4100407800
H    1.7717819659   0.3555565318   2.7316243563
H    5.4806540229   1.8615881280  -1.1897912548
H   -6.5250266023   1.0895652715   1.1182352843
H   -7.1935882319  -0.0751206374  -0.0527265198
H   -7.1593585296  -0.4714567624   1.6789170187
H    5.8008919263   0.8798671079   3.2111938118
H    7.2424482383   0.0947385572   2.5372997624
H    5.6770244408  -0.7395041308   2.4889586833
H    1.1933406560   1.7665175435  -2.6039534372
H    1.2814602292   3.4044127301  -1.8950287668
H    1.8554387051   3.1121054663  -3.5438323488
H    0.5072980424   1.7634753735  -0.1528805140
*