! 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    0.4937590479   2.0342634382  -0.9062833835
N   -1.3819421930   0.8335194658  -0.5439140419
N   -1.3860964521  -1.4646805607  -0.1913149806
N   -3.3664347300  -0.3171417978  -0.1946799473
C    2.1883839125  -0.2987673038  -0.6953117196
C    2.8838441314   0.0135986828   0.6309506070
C    0.6931598569  -0.3127785090  -0.5848991398
C    4.4026757881   0.0072992009   0.5202554830
C   -0.0415924488  -1.4460610458  -0.3285088189
C   -0.0026121933   0.9312914381  -0.6967028434
C   -2.0289919943  -0.3289623781  -0.3033887998
C    5.0918221057   0.3031052105   1.8434897595
C    0.6252843973  -2.7791998046  -0.1772625983
C   -4.1961965336   0.8592428717  -0.0275322759
C   -4.1425482361   1.4574417808   1.3696232024
H    2.5468170028  -1.2604228166  -1.0702716686
H    2.4913591020   0.4429923636  -1.4387022329
H    2.5466561835   0.9896202484   0.9933285415
H    2.5722554902  -0.7162472032   1.3857622930
H    4.7340340242  -0.9665677105   0.1457052688
H    4.7151735121   0.7423595080  -0.2279574059
H   -1.8978369592   1.6991318109  -0.6377150983
H    6.1781429434   0.2933513773   1.7413485360
H    4.8278574436  -0.4357307195   2.6029870668
H    4.8078873940   1.2844398851   2.2287774277
H   -0.0996610095  -3.5387842246   0.1060343673
H    1.4072810967  -2.7534401950   0.5827066668
H    1.0987047544  -3.0938959028  -1.1092823806
H   -3.7642596561  -1.2024928421   0.0777123640
H   -3.9349276455   1.6076614038  -0.7790716495
H   -5.2151890526   0.5564512673  -0.2629178126
H   -4.8154317257   2.3129672013   1.4367654406
H   -4.4528947320   0.7274456261   2.1178255968
H   -3.1420770087   1.8040539891   1.6318293284
*