! 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   -3.7545008140  -1.1219978490  -1.2789412255
O   -1.0698865751  -1.0458771637  -0.5028587528
N   -2.1697145016   1.0065310996  -0.4537594387
N   -2.0721355963   2.1123706022   0.2933329907
N   -2.3135783259   2.6467500589  -1.8642572819
C   -4.4759900585  -0.7670404521   1.0473587850
C   -3.3437122303  -1.1471092870   0.0642857918
C   -2.0646007421  -0.3081599499   0.1529819449
C   -5.0122461452   0.6488605925   0.8427712716
C   -5.6217253091  -1.7608389114   0.8228276772
C   -3.9789915032  -0.9278051190   2.4852130593
C    0.2435131473  -0.7606835688  -0.3001542839
C   -2.3079952157   1.3422047004  -1.7430025965
C    1.1439828029  -1.5960744785  -0.9569141803
C    0.7244973888   0.2695424521   0.4990434522
C   -2.1715926560   3.0688721520  -0.5912536290
C    3.0122169336  -0.3809221446  -0.0068407555
C    2.5040998902  -1.4063481383  -0.8087435847
C    2.0948212403   0.4450978376   0.6361133820
C    4.4657780436  -0.1776313356   0.1500595470
C    5.0027468479   0.2418120432   1.3691142554
C    5.3400794333  -0.3949026925  -0.9168921734
C    6.3671073007   0.4420107735   1.5150816909
C    6.7051651604  -0.1993214023  -0.7698328563
C    7.2253487895   0.2216667523   0.4464049262
H   -3.0235250173  -2.1589892083   0.3526211298
H   -1.8090785506  -0.1362092040   1.2010119679
H   -5.9129719007   0.7934050230   1.4431781942
H   -4.3007803319   1.4137625570   1.1525869418
H   -5.2840551622   0.8381704756  -0.1970126263
H   -6.1009937415  -1.6323534773  -0.1496523450
H   -6.3990672998  -1.6159486351   1.5751755354
H   -5.2865828997  -2.7987543114   0.9008023284
H   -3.2228985762  -0.1891753358   2.7568785784
H   -3.5543161486  -1.9191831062   2.6613813431
H   -4.8045328657  -0.7998370141   3.1876012291
H   -4.2537472132  -1.9213179956  -1.4693521650
H   -2.3860477808   0.6268543887  -2.5440290789
H    0.7719624833  -2.4047162184  -1.5735773437
H    0.0699275843   0.9601287369   1.0122113908
H   -2.1336833965   4.1098845927  -0.3106490578
H    3.1785299053  -2.0872244374  -1.3128038664
H    2.4425010855   1.2695388837   1.2459361681
H    4.3526598064   0.3953826027   2.2216481484
H    4.9513010545  -0.6993457985  -1.8808033886
H    6.7611056957   0.7633384724   2.4708000007
H    7.3631600145  -0.3673324557  -1.6128188571
H    8.2904292383   0.3765461702   0.5603864253
*