! 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   -0.7450443903  -2.6788542286  -0.8183702166
O    2.5634633838   2.4268753699   0.1283155614
O    0.5512514612   3.3003580784   0.5711176427
N   -0.9187740595  -0.4483424322  -0.4084593306
N    1.1374929136  -1.4203998103  -0.9104509966
N   -1.5019650798   1.5730216625   0.2055056097
N    0.8271155302   1.1123689442  -0.1350448703
C    3.3755301125  -2.2205922132  -0.3602641851
C    2.0821373675  -2.5007694850  -1.1115186633
C   -2.3167540087  -0.4430703902  -0.2831198799
C    3.2031291942  -2.1384285417   1.1515302674
C   -2.6689417442   0.8478885885   0.1057668062
C   -0.4404153395   0.8118969547  -0.1022068384
C   -0.1625669112  -1.6150706254  -0.7290944535
C   -3.2959675226  -1.4060077253  -0.4756350560
C   -3.9787221601   1.2307618615   0.3210012339
C    4.5067435869  -1.8294406381   1.8710973213
C   -4.6159452705  -1.0263934036  -0.2610928325
C   -4.9563921629   0.2650171454   0.1313967009
C    1.2386577486   2.3568624402   0.2173473034
C    3.1731736043   3.6639126703   0.4753873709
H    3.8210815594  -1.2923499309  -0.7349696449
H    4.0836975338  -3.0156971149  -0.6088724365
H    1.6403106758  -3.4357509438  -0.7666916113
H    2.2898246457  -2.6203471640  -2.1782823540
H    2.4671829961  -1.3692604587   1.4014022692
H    2.7924097627  -3.0836367559   1.5197089152
H    1.4924906948  -0.4746804186  -0.7691160486
H   -3.0626984146  -2.4128623288  -0.7778088713
H   -4.2263865162   2.2396204967   0.6223343840
H    4.9146500423  -0.8672886465   1.5542881372
H    4.3633621675  -1.7831448323   2.9516302174
H    5.2656257951  -2.5890282829   1.6729695578
H   -5.3965598374  -1.7614181118  -0.4046781350
H   -5.9953083092   0.5209761191   0.2900379174
H    2.9781697429   3.9366206775   1.5134015726
H    4.2424604345   3.5161026236   0.3453826863
H    2.8472950459   4.4762548893  -0.1755226174
H   -1.4121016411   2.5442438254   0.4699090931
*