! 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   -2.9789198537   0.6645612987  -0.2565780628
O    3.0575261208  -1.7699692127  -1.1078882381
N    0.9240756757  -2.2054714276  -0.5875040043
C   -2.3258086703   1.8076874475  -0.8172637898
C   -2.3050955566  -0.4795003359  -0.0393516865
C   -0.3919504404  -1.9366621029  -0.1730410509
C    1.9629729770  -0.1290920407   0.1962718890
C   -0.9941945163  -0.7104605916  -0.4451969673
C    2.3517531355   1.0753686735  -0.4037475245
C   -3.4285994010   2.7209974598  -1.3107348690
C   -1.4411356882   2.4847352793   0.2141757269
C    2.0237148407  -1.4120564787  -0.5663110575
C   -3.0178864380  -1.4914489059   0.6079225600
C   -1.0999782823  -2.9459278555   0.4659584820
C    1.6220796278  -0.1709874286   1.5448251080
C   -2.4155910721  -2.7128514484   0.8417239610
C    2.3776348287   2.2190763931   0.3894856404
C    2.7067525430   1.1659865751  -1.8596067250
C    1.6750796593   0.9759337738   2.3208575199
C    2.0535184831   2.1752478729   1.7376068106
H   -1.7254104785   1.4990958887  -1.6803273921
H   -0.4350017447   0.0385428247  -0.9861388304
H    1.0867838118  -3.1312940680  -0.9616469997
H   -4.0500022658   2.2272177040  -2.0588346956
H   -4.0701685381   3.0503084169  -0.4912352277
H   -2.9959119391   3.6078957802  -1.7736538273
H   -2.0362702263   2.8596035029   1.0492713379
H   -0.9246438894   3.3322321360  -0.2372908073
H   -0.6770745543   1.8196564042   0.6176296075
H   -4.0418272616  -1.3123492670   0.9108277619
H   -0.6278429333  -3.8979074283   0.6721212076
H    1.3267644067  -1.1085747603   1.9996688549
H   -2.9760611208  -3.4953618083   1.3364985241
H    2.6611036833   3.1638674165  -0.0587133668
H    1.9209598406   0.7564456202  -2.4975533760
H    2.8577949771   2.2035316211  -2.1550627145
H    3.6217178246   0.6210313844  -2.0903802174
H    1.4209405587   0.9312030793   3.3716069936
H    2.0934356580   3.0803899562   2.3299778096
*