! 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    0.2906584213  -2.0218266861  -0.9480810068
O   -2.1019209473   2.2378586189   1.4530229551
O   -0.7282432361  -1.9753811233  -2.9400016598
O    1.0334650897   0.6377645106  -2.1583165153
N   -0.4351822860   0.5138008032  -0.4467405459
N    1.4484604404   1.9281528916  -0.3435501242
N    3.2704906654   3.0339141518   0.2108464954
C   -1.3001511108  -0.3232835032  -1.2740880877
C   -2.0636842128   0.4441404475  -2.3499472580
C   -0.5891055335   0.3827948542   1.0040739825
C   -0.5379806468  -1.5154099791  -1.8441984291
C    0.6776092529   0.9792039859  -1.0496563949
C   -2.8966942440   1.5859826490  -1.7913207358
C   -1.8838445489   0.9054408059   1.5021366596
C    1.1073019348  -3.1504551918  -1.2929753274
C    1.3678749047  -3.9626893102  -0.0454636460
C   -2.9695929839   0.2833854193   2.0219725829
C    2.0939131934  -3.2115664942   1.0708496545
C    1.0371441686   2.9980330653   0.4250769934
C    2.8072382068   2.0175806981  -0.4477400957
C   -3.9223312690   1.3078062211   2.3081347988
C   -3.3396184060   2.4696744137   1.9363741273
C    2.1755170910   3.6601653238   0.7506176027
C    2.3018975295  -4.0856386229   2.2662175615
C    3.4803747237  -4.4364703773   2.7666958392
H   -2.0472813951  -0.7470434793  -0.5938513286
H   -1.3844121890   0.8164372944  -3.1177600355
H   -2.7244139342  -0.2690695424  -2.8452816904
H    0.2490637927   0.8614524201   1.5090048096
H   -0.5342660000  -0.6756257921   1.2680287873
H   -3.4983545150   2.0292982097  -2.5854776053
H   -3.5849238283   1.2461297957  -1.0144120446
H   -2.2819173926   2.3821003716  -1.3727135036
H    2.0371976019  -2.7755440765  -1.7274634272
H    0.6101702556  -3.7674327246  -2.0414608066
H    1.9680926679  -4.8238843198  -0.3511943530
H    0.4213247049  -4.3664289528   0.3262403802
H   -3.0794484785  -0.7778079385   2.1808154802
H    1.5042456568  -2.3391149575   1.3696266354
H    3.0536910556  -2.8347175544   0.7061576240
H    0.0043654046   3.2110684146   0.6366269962
H    3.3883289599   1.2976636687  -1.0024356081
H   -4.9070325665   1.1899804128   2.7302777919
H   -3.6653366808   3.4972525675   1.9607233121
H    2.2658650466   4.5602300140   1.3381995358
H    1.3982861613  -4.4649908716   2.7381219960
H    3.5569559247  -5.0845904233   3.6314354356
H    4.4129613297  -4.0907075192   2.3346175562
*