! 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   -4.5688570950   0.4846238498  -0.3352661368
O   -1.2523589630  -0.6797878666  -0.6083006414
N   -2.1315180542   1.4679146496  -0.5136219552
N   -2.2687192868   2.5263066137   0.2860665495
N   -2.1395247426   3.1677007745  -1.8530159262
C   -3.9698531164  -1.6160442492   0.7798663604
C   -3.5874489134  -0.5117294442  -0.2351927433
C   -2.1967022115   0.1241899642   0.0254635507
C   -4.2603936007  -1.0253066236   2.1625070380
C   -5.2304707202  -2.3125084416   0.2603411526
C   -2.8597330457  -2.6606060477   0.9125020835
C    0.0736137295  -0.5333546519  -0.3373023660
C   -2.0682735914   1.8603164651  -1.7884768233
C    0.9130308174  -1.4490852762  -0.9650246362
C    0.6138505077   0.4448546458   0.4880262096
C   -2.2646327755   3.5242578398  -0.5595333165
C    2.8496886840  -0.3899881635   0.0295256781
C    2.2800836836  -1.3751578918  -0.7806872578
C    1.9903429347   0.5048071192   0.6602990023
C    4.3130845256  -0.2893790384   0.1947573936
C    4.9414370272   0.9573313640   0.2145210035
C    5.1031852005  -1.4330063400   0.3239263268
C    6.3168558215   1.0578616792   0.3599279655
C    6.4789801924  -1.3325243706   0.4689707093
C    7.0918823666  -0.0868874346   0.4875793976
H   -3.5332807493  -0.9687413436  -1.2297716142
H   -1.9990053255   0.2283848323   1.0978525372
H   -3.4100859923  -0.4819325038   2.5809202958
H   -5.1223416364  -0.3538470976   2.1673417275
H   -4.4971106856  -1.8250015235   2.8664734203
H   -6.0675018510  -1.6222279064   0.1490941751
H   -5.5442627057  -3.0989456429   0.9496129580
H   -5.0544307433  -2.7809183918  -0.7109032893
H   -1.9618096657  -2.2715025178   1.3954049401
H   -2.5693023047  -3.0788119175  -0.0527981277
H   -3.2126175521  -3.4879062064   1.5314378603
H   -4.7515151151   0.8584203294   0.5335769865
H   -1.9613233776   1.1812455004  -2.6197133027
H    0.4894271626  -2.2102302138  -1.6082539219
H    0.0012208143   1.1735655025   1.0011152321
H   -2.3498540911   4.5488153216  -0.2324585385
H    2.9140846820  -2.0838344044  -1.2987721391
H    2.3910248531   1.2680810552   1.3154545867
H    4.3533107141   1.8586021149   0.0914517220
H    4.6391101338  -2.4118286145   0.3308985503
H    6.7845113959   2.0341426391   0.3631234018
H    7.0732239912  -2.2311215945   0.5748433381
H    8.1655978266  -0.0088474440   0.5992115854
*