! 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  -5.4950922111   0.2277399818   0.1986236901
O    2.2522467550  -2.2394294992  -1.0789242349
O    0.1520069651  -0.6985525396  -1.0553149029
N    1.0989890029   1.0015587527   0.2017061720
N    1.5426322812   1.8733996432  -0.7077252463
N    0.6776249864   2.9495716079   1.0558371958
C    3.5533404251  -1.0773743613   0.5353112658
C    2.4543324151  -0.9566674956  -0.5453241980
C    1.0957841075  -0.4190597098  -0.0465847956
C    3.8421623519   0.2653378546   1.2120217085
C    3.1823298266  -2.1072259287   1.6055460561
C    4.8382640147  -1.5289041827  -0.1690128606
C    0.5723974276   1.6592899302   1.2427293915
C   -1.1588462761  -0.4808413687  -0.7298206963
C    1.2755695304   3.0256577458  -0.1518888691
C   -1.8469821619   0.5314439016  -1.3817244721
C   -1.8020538750  -1.2728583270   0.2124053666
C   -3.1878144768   0.7479821675  -1.1029071641
C   -3.1387399826  -1.0522549799   0.5027790203
C   -3.8219486879  -0.0430897500  -0.1584678626
H    2.8160436436  -0.2642225226  -1.3187159369
H    0.8094900617  -0.8955133492   0.8966314785
H    3.0541211842   0.5776931280   1.8971606934
H    4.7520364225   0.1825946486   1.8093353589
H    4.0042215628   1.0674445869   0.4897546409
H    3.9988625663  -2.2070928839   2.3225124462
H    2.9983748820  -3.0954833249   1.1856021142
H    2.2995984881  -1.8192089324   2.1794993306
H    5.1557141323  -0.8023914887  -0.9207918444
H    4.7253215036  -2.4932047807  -0.6633077947
H    5.6507680088  -1.6239651544   0.5536822566
H    1.7328393156  -2.1671394216  -1.8850954115
H    0.1439403089   1.1609546884   2.0987946180
H    1.5216204115   3.9596234706  -0.6325916352
H   -1.3403999697   1.1473698570  -2.1136230044
H   -1.2752989205  -2.0747378775   0.7149722098
H   -3.7247342026   1.5344480442  -1.6155517502
H   -3.6398499862  -1.6711925488   1.2344903071
*