! 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    3.5970335189   1.2047050440  -0.5441751461
O    0.4647483516   1.6479069191  -0.4066013468
O    2.6309580327   0.4042785179   1.3010111581
N    0.5855352224  -0.5901197435  -0.4459440768
C    1.9827228052  -0.4701921591  -0.8591151646
C   -0.0769021469  -1.8534916059  -0.4798930069
C   -0.5383508257  -2.3301245938  -1.7141008079
C   -0.2439938889  -2.5887677972   0.6956142026
C   -0.0944455856   0.5719299479  -0.2714623619
C   -1.5658077655   0.4680444650   0.0815728442
C    2.7072186378  -1.8109706929  -0.8762156693
C    2.7320175701   0.4417727693   0.1016425135
C   -1.1689292106  -3.5674340539  -1.7550695059
C   -0.8841273911  -3.8245813809   0.6138615055
C   -2.1230332348   1.7769923458   0.5569903786
C   -0.3577821320  -1.5304717442  -2.9693803372
C    0.2003311081  -2.0781797651   2.0327107367
C   -1.3400183279  -4.3121026320  -0.5974160618
C   -1.8179151853   2.2427379793   1.8336875633
C   -2.9503402315   2.5437444773  -0.2545779894
C   -2.3314368593   3.4467906946   2.2899574818
C   -3.4697261022   3.7500052048   0.1996464881
C   -3.1612723292   4.2050319768   1.4728958224
C    4.4505293186   2.0361905805   0.2411505474
H    2.0360346990  -0.0306978029  -1.8590383698
H   -1.7198691752  -0.3029919844   0.8388450429
H   -2.1087611912   0.1201301705  -0.8026644693
H    3.7475533707  -1.6539907914  -1.1614249458
H    2.6944828551  -2.2959075663   0.0993766368
H    2.2751201974  -2.4939657834  -1.6055391232
H   -1.5299429460  -3.9512043306  -2.7013927846
H   -1.0225854758  -4.4090598911   1.5155855239
H    0.6939061749  -1.4088915270  -3.2334878330
H   -0.8414802623  -2.0212005641  -3.8120756947
H   -0.7829090778  -0.5291421454  -2.8889458146
H   -0.6365410535  -1.6259514934   2.5718021717
H    0.5677790076  -2.8932680555   2.6560093652
H    0.9823686843  -1.3270203165   1.9628369970
H   -1.8313427082  -5.2756158786  -0.6423337451
H   -1.1759613434   1.6571442182   2.4820886067
H   -3.1981544452   2.1951671532  -1.2502015339
H   -2.0859122075   3.7936753650   3.2854844731
H   -4.1164421297   4.3330625982  -0.4434331059
H   -3.5657008778   5.1438077348   1.8290558745
H    5.0956697069   2.5529359618  -0.4638744665
H    5.0640518671   1.4502410028   0.9254663619
H    3.8780738173   2.7708175124   0.8070841275
*