! 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   -2.9735111991  -0.0705027805   1.0535195373
O   -2.1617286691   0.6491715663  -2.5542309535
N   -2.3585086782  -0.3523624431  -0.5012802278
C    1.9911236223  -0.5294477482   0.4153468110
C    0.6560652009  -0.4264490810  -0.3140828685
C    2.9066696659   0.6573968165   0.1357360866
C   -0.2639588947  -1.6034151834  -0.0216654778
C    4.2203884649   0.6425503742   0.9131086254
C   -1.5894099836  -1.5543318493  -0.7693047276
C    5.1625462333  -0.4984949305   0.5458448138
C    6.4917956507  -0.4191777839   1.2824132401
C   -2.5578840843   0.6701295069  -1.3955557965
C   -3.2994545615   1.7306424770  -0.7266529577
C   -3.5702865193   1.4577276083   0.5583467177
H    2.4838210048  -1.4636097317   0.1288697711
H    1.8097852071  -0.5981987051   1.4939933054
H    0.8305528657  -0.3612877954  -1.3931742011
H    0.1660092213   0.5093739240  -0.0266248326
H    2.3681656249   1.5795730862   0.3767617260
H    3.1215636580   0.7059908806  -0.9374179949
H   -0.4455551853  -1.6762710562   1.0557094668
H    0.2264413409  -2.5386804148  -0.3061523199
H    4.0070202258   0.6063516068   1.9873291090
H    4.7381717946   1.5921375756   0.7421902866
H   -2.1976449449  -2.4277793915  -0.5245747478
H   -1.4216127703  -1.5748243174  -1.8457386132
H    4.6919518679  -1.4615594922   0.7615422710
H    5.3428715502  -0.4830328914  -0.5339146818
H    7.1545140768  -1.2397028574   1.0028173453
H    7.0147079208   0.5136960771   1.0616280159
H    6.3511603685  -0.4669861885   2.3642653017
H   -3.5859479987   2.6392642423  -1.2336205724
H   -4.1011860160   2.0756909795   1.2675729458
*