! 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   -0.2131222966  -1.1746308037  -0.6222578724
O   -0.3639964566   0.1416353864   2.0100835187
O   -0.5455004695  -1.3626806794  -2.8257321965
O    1.5464736369   0.9011245858  -1.6132664624
N   -0.4335829483   1.4908981731  -0.6993281511
N    1.5898734876   2.3783325055   0.1099438581
N    2.2998461266   4.2037326440   1.1143444257
C   -1.1280226375   0.6941628582  -1.7071034381
C   -1.2143515197   1.3946224351  -3.0598873672
C   -1.1933503054   1.8422712434   0.5034241841
C   -0.5722404068  -0.7231636477  -1.8048059711
C    0.9075347089   1.5295754599  -0.7966561243
C   -1.9116334474   2.7425672010  -2.9686887194
C   -1.4332310097   0.6672008292   1.3757519625
C    0.2997923647  -2.5037071804  -0.4877680175
C   -0.8109450846  -3.5211688237  -0.3217658377
C   -2.5409781821  -0.0610308318   1.6530469852
C   -0.2598686470  -4.8859802794   0.0982741257
C    2.7624586558   2.0414731079   0.7448549563
C    1.3706013925   3.7020728662   0.3594377652
C   -2.1173327053  -1.1192993626   2.5130447824
C   -0.7869330348  -0.9461200638   2.6851399946
C    3.1690160003   3.1753414414   1.3714367095
C    0.3369631732  -4.8637345979   1.4699709113
C    1.5935203233  -5.1722012854   1.7668374938
H   -2.1528575653   0.5662760303  -1.3399176740
H   -0.2209128024   1.5108777219  -3.4950907712
H   -1.7747495315   0.7470968098  -3.7356113936
H   -2.1510780791   2.2599401927   0.1936481438
H   -0.6871169436   2.6300546059   1.0560064884
H   -1.9925197733   3.1951680855  -3.9574218784
H   -2.9244800614   2.6464827092  -2.5720420497
H   -1.3698099534   3.4480283408  -2.3375388237
H    0.9260154786  -2.4636545200   0.4033068133
H    0.9433681887  -2.7536693424  -1.3344556419
H   -1.3668237692  -3.6269270992  -1.2556531451
H   -1.5161403662  -3.1657033917   0.4348552887
H   -3.5372144352   0.1262926998   1.2844848043
H    0.4762107522  -5.2402195492  -0.6291142617
H   -1.0853269959  -5.6036158766   0.0794134720
H    3.1744135209   1.0474832904   0.7092494276
H    0.5380352578   4.2415674890  -0.0654086658
H   -2.7233576640  -1.9017913056   2.9402399237
H   -0.0427258282  -1.4867223236   3.2478448982
H    4.0392619502   3.3072888689   1.9945530951
H   -0.3321110936  -4.5563365773   2.2709120251
H    1.9596101333  -5.1372010763   2.7852785651
H    2.3028631201  -5.4800320665   1.0065657893
*