! 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   -0.6908151872  -2.6965565986   0.6085164102
O    2.5438186454   2.5476815705   0.2874327128
O    0.5417205775   3.3950686105  -0.2389119355
N   -0.8823943715  -0.4490381070   0.3311107441
N    1.1411707223  -1.4076025199   0.9727988583
N   -1.4652688829   1.5986456963  -0.1884643471
N    0.8387657173   1.1653206752   0.3117909855
C    3.3341364746  -2.2822910278   0.3148833802
C    2.1000435467  -2.4726174169   1.1865458530
C   -2.2648853703  -0.4632030356   0.0860407742
C    3.0460236151  -2.3291767444  -1.1798781257
C   -2.6167036829   0.8450693305  -0.2402602011
C   -0.4138017396   0.8393378412   0.1544060476
C   -0.1289627800  -1.6191047935   0.6473346352
C   -3.2330289592  -1.4556384207   0.1246494586
C   -3.9124713660   1.2181221791  -0.5401046836
C    4.2961226414  -2.1253487838  -2.0221724718
C   -4.5392766770  -1.0863379645  -0.1754590503
C   -4.8783361172   0.2232696330  -0.5035773738
C    1.2329430768   2.4454198550   0.0909092190
C    3.1306811199   3.8285050333   0.0911650406
H    4.0519041509  -3.0641337971   0.5788506686
H    3.8155483772  -1.3319975439   0.5706409276
H    2.3903399655  -2.4906227554   2.2399293034
H    1.6258969492  -3.4292190614   0.9714207822
H    2.5862043764  -3.2900345821  -1.4304546804
H    2.3113354358  -1.5619213524  -1.4395480053
H    1.4842940565  -0.4490738247   0.9125858170
H   -3.0028749315  -2.4774126378   0.3743905644
H   -4.1572153050   2.2414163179  -0.7909318819
H    4.0683345669  -2.1666526343  -3.0883043546
H    4.7543602090  -1.1542727522  -1.8235205793
H    5.0473496413  -2.8907926408  -1.8174751043
H   -5.3102634194  -1.8447408312  -0.1523222916
H   -5.9062059836   0.4703832598  -0.7325202935
H    2.7261585412   4.5717937275   0.7794058944
H    4.1919148106   3.7039080872   0.2911838700
H    3.0031431551   4.1815389194  -0.9330114512
H   -1.3745959535   2.5871836062  -0.3776543217
*