! 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    3.9523856851   0.3440051733   1.3789877388
O    1.3465762678   0.4895305865   0.5703223415
N    2.2045187223  -1.6221136565   0.0878966911
N    2.1087883776  -2.5314437487  -0.8874167347
N    2.2417896532  -3.5332077095   1.1078633043
C    3.9383690725   1.7285108201  -0.6682484734
C    3.6516814548   0.3658573574   0.0076162163
C    2.2473700568  -0.2055040104  -0.2340656577
C    3.0896644793   2.8783944156  -0.1198282460
C    5.4171790839   2.0515406841  -0.4270156689
C    3.7094987024   1.6075667501  -2.1764947537
C    0.0068887030   0.3848954868   0.3542674782
C    2.2875954207  -2.2339539029   1.2751947378
C   -0.7969761422   1.1221579933   1.2185915809
C   -0.5779755397  -0.3809448982  -0.6461937447
C    2.1366822823  -3.6609229978  -0.2302442525
C   -2.7848682782   0.3278682628   0.0848884686
C   -2.1710065362   1.0907821560   1.0817753553
C   -1.9607275238  -0.3983225274  -0.7698305131
C   -4.2543512038   0.2833850382  -0.0463961387
C   -4.8641338961   0.2163728306  -1.3007656250
C   -5.0709854134   0.2999619616   1.0861877267
C   -6.2450952216   0.1642021730  -1.4179275704
C   -6.4517244670   0.2514119851   0.9691434928
C   -7.0454851579   0.1818253229  -0.2837371744
H    4.3352003248  -0.3536507722  -0.4571516209
H    1.9965398493  -0.1444088382  -1.2958364482
H    3.4441023502   3.8237582098  -0.5356747594
H    2.0353144673   2.7911782055  -0.3806089014
H    3.1593025545   2.9766305268   0.9663136544
H    5.7005438268   2.9542897903  -0.9712056362
H    6.0691630383   1.2451748997  -0.7717220455
H    5.6350378844   2.2256830234   0.6271232966
H    4.0631751585   2.5064233297  -2.6845715286
H    2.6556281309   1.4974401185  -2.4394284329
H    4.2502775472   0.7593792009  -2.6041197906
H    3.4206343043   1.0069799431   1.8341514812
H    2.3687977164  -1.7133623525   2.2151090707
H   -0.3397011275   1.7256238156   1.9926602499
H    0.0031964264  -0.9858780233  -1.3286817850
H    2.0720909474  -4.6133672671  -0.7329783116
H   -2.7725788517   1.6882216483   1.7552354882
H   -2.3950427953  -1.0208829107  -1.5418051116
H   -4.2574589830   0.2245036325  -2.1980652747
H   -4.6248617020   0.3290588808   2.0726464690
H   -6.6970149610   0.1172943425  -2.4004583174
H   -7.0644566880   0.2584153683   1.8615049332
H   -8.1231579011   0.1413809419  -0.3752259367
*