! 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   5.4061428857  -0.5359229901   0.2158698006
O   -0.3928955941  -0.4071669254  -0.6135055648
O   -3.5682706744   0.3112434069  -0.3303035266
N   -1.3004359959   1.6358580093   0.0635834526
N   -1.1386329910   2.4791883596   1.0898266500
N   -1.5030803090   3.6058178787  -0.8094460376
C   -2.8568005567  -1.9042624219   0.2413493801
C   -2.6698027534  -0.4089629778   0.0163063648
C   -1.2780015495   0.2128843885   0.2636073613
C   -4.2944298318  -2.1477906549   0.7076144057
C   -2.6422353767  -2.6111967434  -1.1072799768
C   -1.8900807098  -2.4659552514   1.2857604049
C    0.9474146906  -0.3768694662  -0.3576171337
C   -1.5264578421   2.3228734124  -1.0629512723
C    1.5387171828   0.3594746846   0.6600047358
C    1.7314543718  -1.1569524190  -1.2011447182
C   -1.2667800483   3.6464147911   0.5193142601
C    2.9159200736   0.3043224928   0.8339706594
C    3.1019722577  -1.2073355400  -1.0279439039
C    3.6891508050  -0.4753776176  -0.0056598697
H   -1.0145198856   0.0553488220   1.3157350446
H   -4.5057378818  -1.6415638711   1.6515396246
H   -5.0298172235  -1.8167972353  -0.0252998058
H   -4.4477840617  -3.2164843770   0.8669274295
H   -3.3160279307  -2.2259707672  -1.8741827681
H   -2.8506629353  -3.6762407579  -0.9899752254
H   -1.6208606934  -2.5151476725  -1.4725884139
H   -0.8447542699  -2.4153877432   0.9803002223
H   -2.1142577252  -3.5211081437   1.4490169077
H   -1.9911359763  -1.9647530303   2.2505167234
H   -1.6874053431   1.8604889999  -2.0240788081
H    0.9715347374   0.9936727835   1.3276723127
H    1.2678324301  -1.7279836601  -1.9953959954
H   -1.1826733730   4.5653781456   1.0782889081
H    3.3708618513   0.8807777127   1.6278460845
H    3.7029457164  -1.8189049023  -1.6869817865
*