! 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    0.2670530049  -0.8275117515   0.6699622790
O   -1.8381581610  -0.4595133252  -1.8640994767
O   -0.8584529055  -0.2885195756   2.5196700572
O   -0.2925134563   2.7117090237  -2.2772784916
N   -0.5144755154   1.6840402346  -0.2653944993
N    1.6044353513   2.2417699490  -1.1349830416
N    3.6467738764   3.0331115736  -1.3564328348
C   -0.0131275272   1.4720020819   1.0887320047
C   -0.5687923108   2.4903470218   2.0861760855
C   -1.9547743680   1.5161072524  -0.4608183046
C   -0.2684701334   0.0271174765   1.5195722170
C    0.1922919097   2.2309043867  -1.2769717758
C    0.2765124210   2.5939079635   3.3475125805
C   -2.3330656019   0.1089019894  -0.7438751615
C    0.1126646020  -2.2314386892   0.9277731452
C    0.7588925603  -2.9809363472  -0.2164572001
C   -3.1263265755  -0.7733986851  -0.0900310901
C    0.5073203407  -4.4859208953  -0.1131078709
C    2.4599776967   1.2022007612  -0.8360994396
C    2.3835275709   3.3127472494  -1.4592788143
C   -3.1158532782  -1.9722340936  -0.8664238709
C   -2.3130849840  -1.7212469185  -1.9253376366
C    3.7081383832   1.7167911808  -0.9796323659
C    1.1117121485  -5.0973114537   1.1112424797
C    0.4315807874  -5.7054631095   2.0755649667
H    1.0716918137   1.5916681779   1.0792135620
H   -0.5807098513   3.4632833340   1.5900327976
H   -1.6013975171   2.2600718184   2.3532659329
H   -2.2830739164   2.1754491813  -1.2631677760
H   -2.4841033951   1.8412234634   0.4338500227
H    0.3241600954   1.6540601220   3.8962129939
H    1.2985124504   2.8995564740   3.1161866466
H   -0.1432112894   3.3416449520   4.0207425030
H   -0.9503461044  -2.4749281638   0.9995686212
H    0.5813083064  -2.4783722640   1.8830554917
H    1.8348742982  -2.7846466046  -0.2331362817
H    0.3526046108  -2.6196059322  -1.1639706041
H   -3.6521884122  -0.5954150284   0.8344442006
H    0.9357338804  -4.9613402162  -1.0002118933
H   -0.5679884094  -4.6844386918  -0.1408214964
H    2.1150112071   0.2135446958  -0.5888434581
H    1.9605063135   4.2651839233  -1.7381962403
H   -3.6316256946  -2.8951220923  -0.6559755904
H   -2.0073094835  -2.3148763336  -2.7719716753
H    4.6486957005   1.2076307160  -0.8391908810
H    2.1928857071  -5.0168943140   1.1975447346
H    0.9283117876  -6.1262819201   2.9409613363
H   -0.6475480527  -5.8063045243   2.0389450548
*