! 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
Cl  -3.4095901265   3.2499321756   0.6390026091
N   -0.4718266666  -2.3310912147  -0.4586960478
N   -0.0683104675  -2.6018482850  -1.7035985451
N   -2.2947340237  -2.3808984375  -1.6331065786
N    2.4781256029  -0.7006949855   2.8754136827
C    1.1120910549  -0.7454178688   0.6466373842
C    2.1346724779  -0.5793996023  -0.4982019473
C    0.4558176089  -2.1599860882   0.6239913366
C    2.8698375377   0.7555565503  -0.4917014066
C    0.0176920273   0.3135854804   0.6578613463
C    3.8342621175   0.9075781458  -1.6650207599
C    1.8681277703  -0.6996406415   1.9007468505
C   -0.5097848338   0.7861514982  -0.5408676463
C   -0.5432055912   0.7620015921   1.8490958537
C    5.0043425038  -0.0655079850  -1.6397467211
C   -1.5622300823   1.6867329878  -0.5543478664
C   -1.5949302074   1.6651474933   1.8528934552
C   -1.8021210252  -2.1953732509  -0.4344572856
C   -2.0979687240   2.1215644069   0.6466803067
C   -1.1929866279  -2.6229074529  -2.3714186285
H    1.6247673241  -0.7202152320  -1.4522312336
H    2.8447638137  -1.4059414956  -0.4201804873
H   -0.0902763932  -2.3232766665   1.5520883221
H    1.2273758594  -2.9253947817   0.5511832200
H    3.4249657190   0.8746732182   0.4445523548
H    2.1479642413   1.5753145661  -0.5230321603
H    4.2214809521   1.9294874043  -1.6601347308
H    3.2837649848   0.7984230752  -2.6045745749
H   -0.1071748759   0.4655773478  -1.4926204362
H   -0.1678929867   0.4150703962   2.8039192941
H    5.6969963544   0.1341640049  -2.4586540565
H    4.6842228594  -1.1038351133  -1.7392940354
H    5.5668386359   0.0180438191  -0.7073372401
H   -1.9554823406   2.0414713905  -1.4971535225
H   -2.0108618679   2.0051402529   2.7913590203
H   -2.3542785711  -1.9755490298   0.4661274484
H   -1.2219828977  -2.8262851446  -3.4306510938
*