! 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    2.9993570639   2.3358987988   0.5720373193
O    1.0878031237   0.5941738674   0.8984399396
N    2.2347245887  -1.2196347628   0.0179907545
N    2.0265392090  -1.9831117637  -1.0589724085
N    2.5582462962  -3.2492457187   0.7073422899
C    4.5135758340   0.9557533471  -0.6297488003
C    3.3475758220   0.9902292055   0.3842839582
C    2.0717633110   0.2185680665  -0.0269832064
C    5.0197018013  -0.4679275788  -0.8740803404
C    4.1170874274   1.5831064325  -1.9674127937
C    5.6710041127   1.7591469429  -0.0239017794
C   -0.2337733238   0.4603950667   0.6091204780
C    2.5471472952  -1.9898798887   1.0667286935
C   -1.1081379136   1.0154134206   1.5395404653
C   -0.7417891178  -0.1776801693  -0.5153520587
C    2.2349838319  -3.1895639744  -0.6009233921
C   -3.0093894680   0.2990870244   0.2209439088
C   -2.4731387961   0.9335161274   1.3443330625
C   -2.1166355035  -0.2480845839  -0.6961295499
C   -4.4683349244   0.2037923163   0.0182848039
C   -5.0229523639   0.3063620714  -1.2591809419
C   -5.3292907460   0.0019128056   1.0989427706
C   -6.3927968493   0.2056508827  -1.4504248099
C   -6.6995051125  -0.0954610636   0.9082225055
C   -7.2377917733   0.0042322582  -0.3675118975
H    3.7148280338   0.5477599413   1.3244480728
H    1.7788068097   0.4690872543  -1.0502383598
H    4.3327855666  -1.0720024126  -1.4649689773
H    5.9556915712  -0.4276879615  -1.4351104586
H    5.2301095792  -0.9976937130   0.0578590425
H    3.3316163908   1.0220581349  -2.4789236884
H    4.9773776546   1.5963913740  -2.6398823229
H    3.7757122625   2.6127862885  -1.8579588703
H    5.4227024223   2.8099670886   0.1197172512
H    6.5404583721   1.7143822015  -0.6829532595
H    5.9772437369   1.3518001551   0.9433366844
H    2.3813547896   2.4016300459   1.3078676922
H    2.7499935923  -1.6029648066   2.0530599222
H   -0.7130059189   1.5217056927   2.4114429881
H   -0.1046444146  -0.6456707134  -1.2528292697
H    2.1491898943  -4.0605878662  -1.2315491477
H   -3.1283357082   1.3945298867   2.0727264418
H   -2.4891295305  -0.7712341118  -1.5678701053
H   -4.3816022992   0.4854406802  -2.1135288608
H   -4.9266618827  -0.1033565365   2.0989615318
H   -6.8009709209   0.2930217989  -2.4491997848
H   -7.3475264763  -0.2588242318   1.7598075272
H   -8.3069569406  -0.0739770418  -0.5165139079
*