! 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   -0.6818716628  -2.7526623967  -0.5481062556
O    2.6095305566   2.3894991396   0.1227071749
O    0.5952752028   3.2883188363   0.5023887953
N   -0.8739121027  -0.4973208892  -0.3227180645
N    1.1805647288  -1.4832172904  -0.8020070644
N   -1.4617360561   1.5498313792   0.1954213686
N    0.8707226317   1.0707257637  -0.1018038766
C    2.7317348724  -2.9486946289   0.4577853182
C    2.1299356116  -2.5725890557  -0.8922127733
C   -2.2728386122  -0.4855689542  -0.2135828172
C    3.3563048452  -1.7821157408   1.2198838951
C   -2.6284600546   0.8217403135   0.1132223883
C   -0.3981463400   0.7750671857  -0.0684153233
C   -0.1111919515  -1.6793753383  -0.5601828552
C   -3.2496638287  -1.4546795100  -0.3845909183
C   -3.9412558466   1.2138213499   0.2911289760
C    4.4440616177  -1.0420333691   0.4542852736
C   -4.5723349881  -1.0654356583  -0.2081401369
C   -4.9167176368   0.2413779272   0.1261486547
C    1.2837689765   2.3277339048   0.1987812517
C    3.2179112244   3.6426183454   0.4088729491
H    3.4877968359  -3.7194079028   0.2790262789
H    1.9596436751  -3.4129133831   1.0775991755
H    1.6471211743  -3.4385744713  -1.3433343963
H    2.9118205119  -2.2599905722  -1.5853675069
H    2.5776706832  -1.0735057071   1.5170039803
H    3.7740467555  -2.1697544044   2.1526342919
H    1.5302010017  -0.5327043816  -0.6834747967
H   -3.0124444579  -2.4725785777  -0.6439656760
H   -4.1937426649   2.2342758620   0.5451395092
H    4.9240449715  -0.2936955271   1.0862488885
H    5.2217438512  -1.7245181328   0.1044400106
H    4.0551127188  -0.5125739831  -0.4173498688
H   -5.3520477408  -1.8042747973  -0.3358578465
H   -5.9575909290   0.5047994310   0.2570947437
H    2.8955842740   4.4198961880  -0.2852348903
H    3.0163487140   3.9689308058   1.4299993645
H    4.2877161317   3.4878790422   0.2926053330
H   -1.3697008640   2.5319339842   0.4160891710
*