! 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    1.6949982160   1.7382635925  -0.7803497323
O    2.8522248365   0.6362462500  -0.5859329222
O    1.7689945710  -1.7099555033  -0.0495208895
O    1.9589168875   2.6819032050   0.2714698695
O    1.6421190833   2.1262348448  -2.1620914146
O   -1.5872737010   1.8744130046   3.4908914460
O   -5.3674830287  -0.3881578501   2.0306421902
O   -0.1121654762  -0.1993767175  -2.2512714280
N    0.2971737490   0.9908381940  -0.3444340753
N   -1.6568926256  -0.2242567504  -0.6092273323
N   -1.5925436688   0.8366522006   1.4562142037
N   -3.5121140008  -0.3084345996   0.7051661026
C    3.0015835186  -0.3893551543  -1.5134176194
C    2.4420359195  -1.6321788858  -1.2037775736
C    3.7288697243  -0.1811478003  -2.6648697998
C    2.6249503027  -2.6745141828  -2.1058459204
C    3.9068727584  -1.2303513948  -3.5575197664
C    3.3501444611  -2.4658425738  -3.2729387573
C    1.0969534282  -2.9190706285   0.2825462107
C   -0.4533283522   0.1679543137  -1.1537386785
C   -2.2749086622   0.1279248982   0.5719329839
C    0.4545889316  -2.7306174476   1.6334973768
C   -2.2220829299   1.1594460912   2.5828562539
C   -4.1265447629   0.0139968511   1.8352734479
C   -3.5250633586   0.7670177349   2.8375829882
C   -0.2475346957   2.2884775938   3.2345298056
C   -6.0080149794  -1.1652923799   1.0222684286
H    4.1610602941   0.7912150186  -2.8614171723
H    2.2070607389  -3.6535100769  -1.9154508835
H    4.4750126598  -1.0771170905  -4.4645481178
H    3.4790777487  -3.2895336544  -3.9627068550
H    1.8053005245  -3.7530309938   0.3160987967
H    0.3444677676  -3.1512326265  -0.4783685598
H   -0.0761141813   1.1789611503   0.6007589290
H   -2.2152179284  -0.8019491548  -1.2242811396
H   -0.1132942169  -3.6237309010   1.8931156906
H    1.2002836970  -2.5687377083   2.4121193679
H   -0.2330172318  -1.8848112203   1.6386650382
H   -4.0376272143   1.0269433169   3.7521928801
H   -0.1877596997   2.9459518872   2.3664385758
H    0.0618590047   2.8445611000   4.1153779270
H    0.4209281776   1.4364354692   3.1047382801
H   -6.0740030770  -0.6264055059   0.0771659773
H   -5.4971199910  -2.1144634456   0.8594448777
H   -7.0106684420  -1.3582388094   1.3946199871
*