! 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    1.0706764681  -2.5298592611  -0.6782749628
O   -2.7482897036   2.3444560204  -0.1951277473
O    1.3447819442  -1.1584669918   1.0711125913
O    1.7849030311   0.5846261913  -1.3852429469
N   -0.1560996406   0.7445576747  -0.2432731947
N    1.1795075654   2.6446163772  -0.6611184191
N    0.8896592525   4.8224946815  -0.8096190717
C   -0.3933436725  -0.6719427822  -0.5054873140
C   -0.7998918523  -0.9800543814  -1.9458991406
C   -0.8460234820   1.3122578877   0.9169489659
C    0.7898675028  -1.4673392146   0.0461905612
C    0.9679540662   1.2527027955  -0.7876246162
C   -2.0103490971  -0.1786668953  -2.3996484011
C   -2.3085934508   1.4428087395   0.7098698626
C    2.1485376800  -3.4063066980  -0.3037137251
C    1.6115486772  -4.7597314734   0.1099238601
C   -3.3645909639   0.7973318024   1.2614843609
C    0.7607574873  -4.7753911611   1.3829681116
C    2.4277020117   3.2143526684  -0.5392997824
C    0.2933445350   3.6709327496  -0.8357184876
C   -4.5342865882   1.3410136190   0.6483796185
C   -4.0946075237   2.2711994897  -0.2284812252
C    2.2203144731   4.5526319362  -0.6130651061
C    1.5090494501  -4.3510183504   2.6079539567
C    1.8508235820  -5.1647686487   3.6000567928
H   -1.2441103070  -0.9531730558   0.1252585944
H    0.0318301787  -0.8220676314  -2.6324159955
H   -1.0453228861  -2.0418704392  -1.9952282605
H   -0.3967859618   2.2677544290   1.1834738970
H   -0.6835050998   0.6561759647   1.7743848381
H   -1.7988848471   0.8874368795  -2.4733841330
H   -2.3272617512  -0.5123132740  -3.3883453477
H   -2.8593658521  -0.3091827289  -1.7251985412
H    2.7614710222  -2.9520193195   0.4740073588
H    2.7662638830  -3.5072485131  -1.1963659110
H    2.4766487807  -5.4143747781   0.2458119205
H    1.0327025997  -5.1833950138  -0.7149072291
H   -3.3168394381   0.0258255785   2.0137163138
H    0.3777135116  -5.7889452459   1.5225195931
H   -0.1178398679  -4.1361907787   1.2464226738
H    3.3184763181   2.6286202054  -0.3909258736
H   -0.7589139513   3.5108892977  -1.0046236324
H   -5.5608924717   1.0725475163   0.8374609311
H   -4.5985626684   2.9362582559  -0.9112985314
H    2.9548655937   5.3384210665  -0.5351004667
H    1.7893478670  -3.3037563072   2.6724755212
H    2.4022106983  -4.8068407996   4.4605925824
H    1.5944648707  -6.2185767044   3.5932712151
*