! 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   -0.5406712841  -2.6372039461   0.6558441803
O    2.5291942302   2.6998537296   0.2327255606
O    0.5048964357   3.4621105633  -0.3420509528
N   -0.8050915589  -0.4015275511   0.3537224894
N    1.2243989366  -1.2782581347   1.0932576589
N   -1.4453146042   1.6083412681  -0.2402458943
N    0.8695931001   1.2603983584   0.2837578988
C    3.2935743752  -2.3234821713   0.2495495410
C    2.2115254021  -2.3158267729   1.3198419418
C   -2.1867236942  -0.4645072702   0.1077033187
C    2.7857482023  -2.6372129848  -1.1511650403
C   -2.5744457995   0.8193839354  -0.2657074675
C   -0.3737808179   0.8931654490   0.1325211484
C   -0.0190351512  -1.5378546169   0.7043459329
C   -3.1266355543  -1.4807437330   0.1902410325
C   -3.8799422894   1.1449801249  -0.5775050182
C    3.9074982173  -2.6436327813  -2.1790997570
C   -4.4431626169  -1.1599832234  -0.1207255254
C   -4.8179496848   0.1259199972  -0.5006936594
C    1.2224397152   2.5447076344   0.0252282879
C    3.0723040135   3.9962230652   0.0025223386
H    4.0417775599  -3.0648462708   0.5436469316
H    3.8083370720  -1.3569157816   0.2486433215
H    2.6643833952  -2.1515781190   2.2984361401
H    1.7108014222  -3.2809796708   1.3633874653
H    2.2827752368  -3.6085903136  -1.1471469522
H    2.0316731088  -1.9032146234  -1.4489366869
H    1.5496589055  -0.3186132349   0.9882993402
H   -2.8687995506  -2.4844622785   0.4818398184
H   -4.1523308938   2.1508413080  -0.8662294760
H    4.4044558536  -1.6727966743  -2.2265441900
H    4.6667951980  -3.3886984196  -1.9342622408
H    3.5344245940  -2.8703854420  -3.1783467225
H   -5.1929715994  -1.9371722243  -0.0642823355
H   -5.8521259711   0.3351721982  -0.7372673862
H    2.6313022922   4.7433384207   0.6626602728
H    4.1341137196   3.9171294543   0.2186511472
H    2.9443653145   4.3101602319  -1.0336420580
H   -1.3877524605   2.5913890975  -0.4649282802
*