! 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   -1.6760273142  -1.6737847170  -0.2974826549
S   -3.6674406295   2.0332137166   0.4627876867
O   -2.2381815691  -2.8191135140   0.3823857897
O   -1.5182803961  -1.7020704361  -1.7340985518
O   -1.5873039591   2.9018408000  -1.2085950002
O   -0.7530735430  -1.2465521360   2.4786310918
O   -0.4170465187   1.0036622886  -1.4102344560
O    3.4174220473  -0.5600962906  -2.1879780530
N   -0.1533045015  -1.3724606234   0.2917270371
N    1.3701464845  -0.7199688820   1.9220099036
N    3.5141567397   0.0219702933   1.7213857951
N    2.3363265647  -0.6685287548  -0.1903583363
N    4.5429962307   0.1099557966  -0.3913250836
C   -2.6386731691  -0.2747904872   0.1956789149
C   -2.4440107375   1.0303183109  -0.1897299113
C   -3.7740057512  -0.4543664472   1.0168324504
C   -4.4231849516   0.7225992603   1.2377117744
C    0.0863776006  -1.1299672131   1.6162706078
C   -1.3679948285   1.6166716115  -1.0004114826
C    2.4395199655  -0.4502515922   1.1129468043
C    4.5426924779   0.2896856072   0.9213649376
C    3.4169921669  -0.3729336145  -0.8926420685
C    5.7854472310   0.8043949074   1.5545320321
C   -0.6028534466   3.6259298818  -1.9510709211
C    2.2446740240  -1.0808670353  -2.8170722472
H   -4.0948170537  -1.4004122272   1.4236241277
H    0.5906644110  -1.1549352797  -0.3831730883
H   -5.3159641210   0.8741167951   1.8256367664
H    5.5554148173   1.4580668216   2.3937360280
H    6.3675504251  -0.0334861743   1.9454961158
H    6.4046374941   1.3336227341   0.8342904216
H    0.3582706102   3.6227387765  -1.4371205501
H   -0.4827522353   3.2175440810  -2.9541925272
H   -0.9731142919   4.6444555725  -2.0182952177
H    1.9865250008  -2.0665979403  -2.4296768247
H    2.4939948116  -1.1691147062  -3.8708127728
H    1.3994456339  -0.4027095703  -2.7064547388
H    1.5241029202  -0.5410724308   2.9065210390
*