! 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   -1.4218915874   0.4877785879   1.2253576826
O   -1.6063574103   0.4242993844  -2.5358405968
N   -1.6405120460  -0.1695927094  -0.3207079208
C    1.8875306070  -2.3578068863  -0.1275233139
C    0.5769070322  -2.2155615722  -0.8997526702
C    2.1499106625  -1.2460411549   0.8886675965
C   -0.6713212826  -2.4300095400  -0.0395178670
C    2.3276851836   0.1366046027   0.2730942119
C   -1.8701557625  -1.5965927738  -0.4721070319
C    2.5685106311   1.2302249836   1.3054837237
C    2.7619654909   2.6004163470   0.6740102487
C   -1.4920313411   0.7251735808  -1.3540424783
C   -1.1885877279   2.0340607433  -0.7923456776
C   -1.1206311656   2.0320182615   0.5473285547
H    2.7185398745  -2.3878572285  -0.8392170845
H    1.8992200877  -3.3244727785   0.3865819027
H    0.5655357410  -2.9315511955  -1.7252488374
H    0.5482140556  -1.2327761782  -1.3763840500
H    3.0511179268  -1.4989640467   1.4555413591
H    1.3414273039  -1.2104145112   1.6255758754
H   -0.4593524709  -2.2221890851   1.0137658346
H   -0.9701154098  -3.4804175159  -0.0685355688
H    1.4446661737   0.4073510477  -0.3139741740
H    3.1634787477   0.1130176191  -0.4354149434
H   -2.7587018701  -1.8767808408   0.0972035145
H   -2.1019683728  -1.7624123000  -1.5235821359
H    1.7214230406   1.2626171728   1.9980365121
H    3.4449128342   0.9794222243   1.9116662275
H    2.9097995637   3.3760728071   1.4272361694
H    3.6326274937   2.6147369278   0.0147491190
H    1.8951293502   2.8867924250   0.0742903903
H   -1.0307337464   2.9027727058  -1.4137684884
H   -0.9141198339   2.8661058690   1.2021821856
*