! 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   -3.1035006993  -0.0346758877   0.9188509505
O   -1.3304326831   0.5733174771  -2.3494599703
N   -2.1467030783  -0.3922471156  -0.4354022281
C    1.5229834087  -0.7732663524  -0.5756877268
C    0.6391080536  -0.8906106632   0.6615451297
C    2.6464059210   0.2526674611  -0.4399177688
C   -0.4642856789  -1.9375362070   0.5504622110
C    3.7421964742  -0.1324879985   0.5478830733
C   -1.4991736305  -1.6877746578  -0.5407692383
C    4.8828715970   0.8773301932   0.5960043399
C    5.9866914609   0.4791442044   1.5640619284
C   -1.9848900851   0.6474528172  -1.3168816565
C   -2.7191219506   1.8002228671  -0.8135282928
C   -3.3450344481   1.5628158739   0.3486570466
H    0.9107940035  -0.4973766329  -1.4372322108
H    1.9546597399  -1.7533523161  -0.8092499028
H    0.2027217900   0.0871369576   0.8925359737
H    1.2504873328  -1.1518066235   1.5293066104
H    2.2200145714   1.2213385483  -0.1559264864
H    3.1016915089   0.4031597427  -1.4240593479
H   -0.9717326818  -2.0298025345   1.5156630481
H   -0.0252907430  -2.9198706724   0.3532629408
H    4.1424134026  -1.1151434003   0.2730489453
H    3.3251957460  -0.2457151943   1.5536734241
H   -2.2613766631  -2.4696001464  -0.5136548062
H   -1.0495135636  -1.7245118232  -1.5315090656
H    5.3046149502   0.9956460401  -0.4071650104
H    4.4882380333   1.8591701465   0.8760345340
H    6.4236667178  -0.4839758707   1.2924811413
H    6.7941704615   1.2129210267   1.5759487127
H    5.6091380143   0.3911986589   2.5848034048
H   -2.7433286762   2.7405794896  -1.3424945598
H   -3.9549295108   2.2450188200   0.9223800674
*