! 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   -2.0763280580  -1.3292767911   0.0274324698
O   -1.6887704497   1.3782701363   1.0739587935
O   -1.8176463883  -1.5419431537   1.4380136154
O   -2.5945442503  -2.4257190737  -0.7662820710
O   -0.2521540772   2.0633819166   3.7480093567
O   -1.2862284266  -0.3933978886  -2.6812237134
O    3.2758121846  -1.6159266188   1.4657157607
O    5.3989911657   0.0115753364  -2.1420016871
N   -0.5896052681  -0.8669871677  -0.5746562640
N    0.9201318489  -0.2436916743  -2.2303369800
N    3.1882318597  -0.1080602433  -2.1916634860
N    2.0359993351  -0.9039645761  -0.3021350701
N    4.3832196705  -0.8146363563  -0.2830883013
C   -3.1115642310   0.0685776900  -0.2359484778
C   -2.7996164500   1.3082661638   0.3421996911
C   -4.2451965363  -0.0968714454  -1.0188224663
C   -3.6550589871   2.3812483875   0.0987938738
C   -1.2617553179   2.6413683251   1.5747036721
C   -5.0954289004   0.9724252892  -1.2364925899
C   -4.7895830879   2.2042526076  -0.6778227090
C   -0.0209596919   2.4575542897   2.4215777143
C   -0.3915729963  -0.5098218944  -1.8755617301
C    2.0855466660  -0.4243915409  -1.5420305215
C   -0.6814653742   0.7343988022   3.9242004995
C    3.2144010325  -1.0970608000   0.2657421081
C    4.3037879192  -0.3171743779  -1.5034010357
C    2.0682127492  -2.0244795458   2.1062982952
C    6.6580162137  -0.1826655616  -1.4989995004
H   -4.4643718109  -1.0565827840  -1.4645723240
H   -3.4501135908   3.3594085237   0.5100613815
H    0.2268650989  -0.9695497260   0.0368305790
H   -2.0490245535   3.1142119191   2.1701488593
H   -1.0238664660   3.3044458592   0.7365723990
H   -5.9803089083   0.8450892979  -1.8439685971
H   -5.4415451404   3.0508435745  -0.8485358284
H    0.6761604416   1.7769714886   1.9110212700
H    0.4707756704   3.4309863124   2.4783016260
H    1.0306677489   0.0845868152  -3.1816809842
H   -0.0476831563   0.0219585351   3.3844667398
H   -0.6086886297   0.5080027110   4.9884165254
H   -1.7161950448   0.5689320531   3.6121749430
H    2.3715059561  -2.4609342472   3.0536259556
H    1.5356757171  -2.7734868886   1.5204656879
H    1.4147717138  -1.1749004075   2.3046013509
H    7.4046471446   0.1518184502  -2.2139415843
H    6.8290662872  -1.2326367364  -1.2629147588
H    6.7386030513   0.4105991606  -0.5885696565
*