! 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   4.9140763687   4.7211178524  -0.3643100586
O   -0.9780328396  -1.4185413547   1.4191094544
N   -1.2627352378  -3.3888270799  -0.6752946238
N   -2.3066752101  -3.5830669614  -1.4844615151
N   -2.1865905410  -5.2212165466   0.0348193067
C   -0.9499015013  -1.0356749236   0.0621118062
C   -2.3149997391  -0.4888246754  -0.4753878534
C    0.0212256634   0.1564580706  -0.0620789308
C   -2.1132689583   1.0335108295  -0.6419334443
C   -0.8692623179   1.3714579801   0.1676605246
C   -3.5643619125  -0.8729515517   0.3420767975
C   -0.4288355061  -2.2124302548  -0.7769132593
C    1.2611266277   0.0826496175   0.8310121007
C   -3.7689393370  -0.0738600859   1.6294880620
C   -4.8062947572  -0.7513573862  -0.5365357825
C    2.1996312526   1.2242264290   0.5578245928
C   -1.2048678751  -4.3716638187   0.2275922789
C    2.2113307456   2.3556263374   1.3686003864
C    3.0536992660   1.1983187368  -0.5424654027
C    3.0403450871   3.4340869950   1.0951274747
C    3.8911572448   2.2643817704  -0.8331939351
C   -2.8286951288  -4.6921657653  -1.0242733321
C    3.8744199403   3.3791536176  -0.0093145635
H   -2.4671619079  -0.9258363075  -1.4651935318
H    0.3556341764   0.1885430083  -1.1077552902
H   -2.9842290563   1.6183756676  -0.3436845362
H   -1.9334880779   1.2695365074  -1.6934909342
H   -0.4012105988   2.3051985632  -0.1471802981
H   -1.1071687287   1.4702539298   1.2316087214
H   -3.4915356533  -1.9360350077   0.6083982951
H    0.5731988232  -2.4924856714  -0.4480122779
H   -0.3661079169  -1.9408808175  -1.8296480740
H    1.7867646010  -0.8628991468   0.6685578988
H    0.9634043047   0.0998610104   1.8803942949
H   -1.7559215344  -1.9582190591   1.5938974243
H   -4.0228847855   0.9669987183   1.4195591942
H   -4.6001260252  -0.4910744553   2.2013178020
H   -2.8962049455  -0.0717577207   2.2806780912
H   -4.7396190351  -1.4030618397  -1.4096032431
H   -4.9455376445   0.2720157032  -0.8939147533
H   -5.7076754257  -1.0284019463   0.0137626619
H   -0.4365023522  -4.4341240654   0.9825903089
H    1.5615731787   2.4031656745   2.2342753953
H    3.0739597858   0.3286463119  -1.1892593946
H    3.0325362733   4.3038688856   1.7385938423
H    4.5488690882   2.2228227868  -1.6911592824
H   -3.7027646308  -5.1391036087  -1.4723879631
*