! 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 "WATER"
end
*xyz 0 1
O    1.0617735349   0.5933425566  -1.3625718970
N    1.0915195212  -2.2728739549  -0.7680560546
N    0.8158394655  -2.9131480889   0.3693202299
N   -0.7060677830  -3.4174634254  -1.1994966959
C    3.3112852789   0.8264875748  -0.3369275348
C    1.9527524300   0.0505951467  -0.4260056956
C    3.9332580513   0.2514105058   0.9449136058
C    1.5089519895   0.0883663969   1.0206945617
C    2.7480876224  -0.1011973590   1.8615193780
C    2.2241376707  -1.3896936453  -0.8911314899
C    3.0311236428   2.3201609006  -0.1506571285
C    4.2085501909   0.6501285961  -1.5547680678
C    0.3400843065   0.4106109796   1.5838811490
C    0.1757270722  -2.5781991703  -1.6889854542
C   -0.2667816287  -3.5811018360   0.0632552502
H    4.6150905050   0.9656265496   1.4079892593
H    4.5269512993  -0.6365836180   0.7189259778
H    2.7081907286   0.5266196906   2.7519992990
H    2.8156047375  -1.1334731812   2.2138155474
H    3.0461091382  -1.8369640086  -0.3363605092
H    2.5111599017  -1.3811773555  -1.9423224396
H    2.3870520878   2.5278892476   0.7064220753
H    3.9692412052   2.8520604901   0.0144621333
H    2.5691950441   2.7655216509  -1.0343160622
H    5.1210047080   1.2360210588  -1.4292042981
H    4.5180825814  -0.3840294013  -1.7097022729
H    3.7221284361   0.9984294139  -2.4679897486
H    0.7424799871   1.4442954929  -1.0430757501
H    0.1974394560  -2.1850078658  -2.6930539774
H   -0.7535800353  -4.2263065679   0.7776611253
C   -0.9968530474   0.7041840253   1.0533717278
C   -3.5948396863   1.3580488406   0.2527588263
C   -1.5754533432   0.1113906178  -0.0704214405
C   -1.7787796269   1.6115385910   1.7785940721
C   -3.0622737233   1.9494357262   1.3876273559
C   -2.8607532442   0.4358579347  -0.4752530725
H   -1.0313161056  -0.6221922454  -0.6420810223
H   -1.3701258491   2.0695382694   2.6711115004
H   -3.6387147227   2.6589729554   1.9655776794
H   -3.2870214622  -0.0376731224  -1.3492392288
Cl  -5.2026508330   1.7621075682  -0.2488388323
H    0.3843949262   0.5261565612   2.6644700740
*