! 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   5.1152949104   4.5389766517  -0.3557257450
O   -0.8281768102  -1.4991593239   1.4682950687
N   -1.4579117129  -3.5354984914  -0.5206501056
N   -2.4679835406  -3.6785681168  -1.3821423559
N   -2.6581900369  -5.1549368363   0.2878789749
C   -0.8191854962  -1.2061175170   0.0905144950
C   -2.1486454576  -0.5783231469  -0.4599492269
C    0.2939437916  -0.1650671529  -0.2195868676
C   -1.7711073274   0.8334914290  -0.9161140278
C   -0.3184639676   0.6782274290  -1.3395670233
C   -3.3938829751  -0.6859640436   0.4345199437
C   -0.4630641545  -2.4969890272  -0.6707784084
C    0.6917040992   0.6803855918   1.0017628908
C   -3.4273102154   0.2964828425   1.6036214756
C   -4.6569812297  -0.5290665317  -0.4080447564
C    1.7897803898   1.6534785486   0.6780406612
C   -1.5862495419  -4.4207422513   0.4719724173
C    3.1066298076   1.2156517049   0.5480814762
C    1.5292641624   3.0067562227   0.4817827125
C    4.1325722701   2.0917164158   0.2310341567
C    2.5416387465   3.9013060004   0.1631098644
C   -3.1605190329  -4.6585972233  -0.8586692738
C    3.8387983237   3.4331317195   0.0389305014
H   -2.3907315911  -1.1331721626  -1.3715858626
H    1.1987352380  -0.6740229139  -0.5702058015
H   -1.8495235029   1.5574578411  -0.1015896369
H   -2.4109980678   1.1942950475  -1.7229069618
H   -0.2647326792   0.1362614297  -2.2883498316
H    0.1980255612   1.6266243782  -1.4938265991
H   -3.4359425576  -1.7043982851   0.8457717220
H    0.4838968210  -2.8889229623  -0.2972983455
H   -0.3439290562  -2.3070421538  -1.7370023709
H    1.0317863156   0.0225874507   1.8026066146
H   -0.1713360019   1.2223062130   1.3956217288
H   -1.6699376592  -1.8958480210   1.7148987767
H   -2.5096086160   0.2924747843   2.1912739499
H   -3.5927556052   1.3198458701   1.2613199432
H   -4.2485089029   0.0520941161   2.2802078290
H   -4.7070878578   0.4567498408  -0.8759804340
H   -5.5539107752  -0.6437981709   0.2037053058
H   -4.7021695024  -1.2777886417  -1.2010497807
H   -0.8789612254  -4.5048628107   1.2824443025
H    3.3441242364   0.1696815719   0.7042909521
H    0.5168929267   3.3793923501   0.5833193355
H    5.1485633005   1.7314401086   0.1399683770
H    2.3163173648   4.9492048106   0.0164403266
H   -4.0572396174  -5.0350287360  -1.3261826286
*