! 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   -2.0808551533  -1.3277226645  -0.1371388155
O   -2.0413116320   1.5098074480  -0.9524988970
O   -2.4764938628  -2.5515598426   0.5296717944
O   -1.9296333391  -1.3295568323  -1.5781928065
O    0.4548573855   3.0821717743  -1.9337414892
O   -1.0987836216  -0.7271092933   2.6135697441
O    3.0989987956  -1.5050878885  -1.9828307933
O    5.5329063884  -0.2713386512   1.5858728223
N   -0.5702927782  -0.8648772460   0.4092587133
N    1.0722379232  -0.5369146606   2.0224854482
N    3.3353575274  -0.4172019514   1.8164495286
N    2.0217925384  -0.9872202161  -0.0488293882
N    4.3581949365  -0.8950559287  -0.2576903152
C   -3.1644216402  -0.0451376039   0.3934432957
C   -3.0488352370   1.2572107898  -0.1164997188
C   -4.1724946488  -0.3806844721   1.2880330145
C   -3.9849319590   2.2066933486   0.2919802722
C   -1.9667185890   2.7952515340  -1.5644177054
C   -5.0941110504   0.5715160487   1.6821501419
C   -4.9926673433   1.8587759133   1.1770704380
C   -0.7982753203   2.8496562990  -2.5230000974
C   -0.2696835488  -0.7279651808   1.7337798014
C    2.1789172335  -0.6531583975   1.2302066956
C    1.0033901273   1.9857671192  -1.2454598854
C    3.1458850973  -1.1205242353  -0.7329761847
C    4.3866344009  -0.5378556803   1.0136851243
C    1.8386538142  -1.8526627962  -2.5590773384
C    6.7280302976  -0.3529792408   0.8089202682
H   -4.2404042993  -1.3870128913   1.6756082880
H   -3.9403087267   3.2234503716  -0.0710163527
H    0.2098816713  -0.9424116309  -0.2536949146
H   -1.8634550122   3.5792295594  -0.8071028528
H   -2.8845105287   2.9858339728  -2.1300510538
H   -5.8803530636   0.3094091842   2.3758689453
H   -5.7072693105   2.6144615610   1.4756901545
H   -0.7888262865   1.9453335102  -3.1474677499
H   -0.9803175653   3.6957252116  -3.1891342283
H    1.2636775680  -0.3333954137   2.9957249426
H    2.0550047902   2.2065226881  -1.0591989516
H    0.5186133543   1.8043678013  -0.2820641394
H    0.9464439701   1.0687071256  -1.8417354665
H    1.1850767959  -0.9848487879  -2.6502954971
H    1.3384502606  -2.6361537246  -1.9904296248
H    2.0650020046  -2.2232566107  -3.5546509320
H    6.7046168186   0.3364993820  -0.0343444354
H    6.8991857453  -1.3655820346   0.4451521349
H    7.5323804358  -0.0709722350   1.4825630011
*