! 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
O   -3.9731746870  -0.0113348202  -0.9387443141
O    0.7986910492   1.2355561126  -0.7574506607
N    0.6807239879  -0.7868707320   0.2875206245
C   -3.7574591962   1.3105922248  -1.4430799346
C   -2.9679525101  -0.7306626922  -0.4071308361
C   -0.6704982105  -1.1366207425   0.1941763439
C    2.7859958101   0.3445926671   0.1829423404
C   -1.6408482273  -0.3063108277  -0.3692035591
C    3.2720740416   0.2566293700   1.4921417896
C   -4.9345921444   1.6110903279  -2.3479821196
C   -3.6441439271   2.3136617003  -0.3082568680
C    1.3236953650   0.3289934543  -0.1351070362
C   -3.3255849895  -1.9761327115   0.1100334232
C   -1.0266200142  -2.3812967121   0.7106607363
C    3.6618819129   0.4979611757  -0.8901796097
C   -2.3499726390  -2.7868412288   0.6597866819
C    4.6538160597   0.2938208594   1.6773565060
C    2.3742437837   0.1442439815   2.6925342475
C    5.0303220878   0.5151963123  -0.6846618605
C    5.5264240480   0.4082922739   0.6074398351
H   -2.8456285509   1.3271828406  -2.0501603405
H   -1.3507573873   0.6489198673  -0.7716213157
H    1.2650115764  -1.4937836685   0.7080372819
H   -4.8181040680   2.6002282003  -2.7910348124
H   -5.0056502249   0.8901143947  -3.1633673604
H   -5.8758742851   1.6014206867  -1.7950159759
H   -3.4754694504   3.3125859263  -0.7120161356
H   -2.8173205139   2.0949295219   0.3685061957
H   -4.5631505146   2.3401215275   0.2802591610
H   -4.3585801127  -2.2978190276   0.0727629898
H   -0.2759832794  -3.0273767628   1.1497325993
H    3.2685104823   0.5869185753  -1.8952321760
H   -2.6245042869  -3.7546351873   1.0589827187
H    5.0502282151   0.2382472157   2.6842261911
H    2.1574258950  -0.8966269816   2.9425758933
H    2.8539204025   0.5822222712   3.5667489165
H    1.4210509007   0.6532475337   2.5586980693
H    5.7037173838   0.6163623423  -1.5255011888
H    6.5941391404   0.4267462663   0.7842405075
*