! 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   -4.5211539022   0.6382254092  -0.0509826690
O   -1.2866770099  -0.6472762291  -0.5770473381
N   -2.1985437364   1.4748744284  -0.8397948814
N   -2.0428702485   2.6778999139  -0.2815790495
N   -2.4367022639   2.8736135737  -2.4805132685
C   -3.8279946409  -1.4342719240   1.0604750495
C   -3.5874443889  -0.4160067444  -0.0832112461
C   -2.2057715435   0.2614447880  -0.0485839659
C   -2.8322468201  -2.5947426811   0.9995495942
C   -3.7477518317  -0.7676171624   2.4340039391
C   -5.2350188347  -2.0159186761   0.8726927961
C    0.0432358032  -0.5133054510  -0.3161217947
C   -2.4440997806   1.6080339506  -2.1440217419
C    0.6154386183   0.5456934968   0.3766503376
C    0.8515165242  -1.5390083588  -0.7977118104
C   -2.1888515855   3.4798309964  -1.3024442660
C    2.8180586517  -0.4439155576   0.0971379342
C    1.9891238246   0.5667351982   0.5759353247
C    2.2171310106  -1.4996006019  -0.5931990049
C    4.2793383536  -0.3912915707   0.2973108862
C    4.8255432699   0.1454631009   1.4652422310
C    5.1524564546  -0.8659672040  -0.6839066528
C    6.1992952278   0.2129019876   1.6424681451
C    6.5263184785  -0.8018586497  -0.5052458440
C    7.0565063634  -0.2594781628   0.6575112483
H   -3.6571669315  -0.9607363245  -1.0375112579
H   -1.9489568654   0.5699265575   0.9683292965
H   -1.8193517029  -2.3025341903   1.2749332018
H   -3.1382444825  -3.3722846883   1.7015626829
H   -2.7942774946  -3.0502267511   0.0084410168
H   -4.4245679280   0.0825562164   2.5182565250
H   -2.7414833396  -0.4191548339   2.6728805020
H   -4.0230147575  -1.4810554327   3.2116586282
H   -5.4125289762  -2.8083343805   1.6011023285
H   -5.3627872801  -2.4521812645  -0.1208524373
H   -6.0252282204  -1.2776771522   1.0236805012
H   -5.3908989427   0.2753601111  -0.2440397083
H   -2.6136575499   0.7752467507  -2.8076779165
H    0.0310638868   1.3740223056   0.7515148068
H    0.4040706785  -2.3708954989  -1.3261929397
H   -2.1100035377   4.5496155017  -1.1958019338
H    2.4145655258   1.4144760920   1.0972606219
H    2.8192136060  -2.3191044906  -0.9635919844
H    4.1728315603   0.4999219764   2.2532025440
H    4.7586924137  -1.2703715402  -1.6080014259
H    6.6005557525   0.6300635411   2.5567844607
H    7.1840441969  -1.1680123723  -1.2826315903
H    8.1283032978  -0.2050383120   0.7947866961
*