! 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    1.7447399602  -0.4156042837   1.6265346268
O    1.7804240624   0.9566092473   2.0755306510
O    2.0068682750  -1.4790424213   2.5677981639
O    1.2778565452   1.7512380679  -0.6363759486
O    2.7079346840   1.9809272421  -2.3411354330
O    0.6501602898  -2.6674665503   0.0925778044
O   -3.0650513654   2.1975857668   1.4546166992
O   -5.6080365102  -0.4677458305  -1.3698278245
N    3.7357006317  -1.6140756857   0.1555178836
N    0.2465047184  -0.6095461446   0.9552912191
N    4.4598199682  -1.5042495276  -0.9475033412
N   -1.3887094989  -1.7497579619  -0.2300274944
N   -2.1959778731   0.2635885356   0.6057090682
N   -3.4981383519  -1.1161852632  -0.7940531132
C    2.8354304694  -0.6159723014   0.2540270259
C    2.9972323587   0.1906724642  -0.8666855809
C    4.0331930050  -0.4298217471  -1.5726798811
C    4.0048697592  -2.7450646859   1.0278402462
C    2.3206253609   1.3959917858  -1.3576834753
C   -0.1111925208  -1.7419633322   0.2733197881
C    0.5539175071   2.9329159841  -1.0213536565
C   -2.4001281487  -0.8190626235  -0.1268512109
C   -0.4737997665   2.6468750247  -2.0891904671
C   -3.2073735113   1.1225235804   0.7022206353
C   -4.4875430922  -0.2375722442  -0.7137179290
C   -4.4073032732   0.9284027772   0.0407788479
C   -1.8819884985   2.3468789245   2.2337802028
C   -5.7118982379  -1.6461284500  -2.1651496007
H    4.4695777743  -0.1275603804  -2.5114097676
H   -0.4526978572   0.1400838428   1.0548421699
H    3.1145619041  -3.3508136430   1.1621851850
H    4.3819260614  -2.4160224227   1.9917270430
H    4.7676241305  -3.3361087224   0.5325811188
H    1.2481723501   3.7132709622  -1.3349301166
H    0.0747134297   3.2721219813  -0.1043017414
H   -1.1814554598   1.8824949020  -1.7686463019
H   -1.0403776196   3.5573104784  -2.2875244955
H   -0.0194581447   2.3275808773  -3.0263479154
H   -5.2265589366   1.6287127613   0.1122945344
H   -1.7337301281   1.5060574305   2.9121859269
H   -0.9962967047   2.4751192134   1.6101871616
H   -2.0251880047   3.2519077164   2.8179277156
H   -4.9676166009  -1.6613350514  -2.9614437203
H   -5.6133560931  -2.5497704724  -1.5637288983
H   -6.7052306964  -1.6150420537  -2.6049852803
H   -1.6171749714  -2.5720577414  -0.7738364748
*