! 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    0.6476770331  -1.7752107319   0.3164725981
O   -2.5439263350   0.1231713522  -1.4828553625
O    0.2721194757  -0.7288547585  -1.6155426887
O   -0.4295820899   3.8719211974  -0.4542345466
N   -0.1958848240   1.6312655182  -0.1450000593
N    1.5196708074   2.9276431525  -1.1031992561
N    3.2367763677   2.5491455757  -2.4317342919
C    0.6981507920   0.5897849912   0.3557317322
C    0.6414524095   0.4539835222   1.8799102991
C   -1.6037184088   1.5260089017   0.2592548313
C    0.4850733877  -0.7047429097  -0.4273071164
C    0.2279558522   2.8545746939  -0.5332481490
C    0.9192128819   1.7719235689   2.5857885933
C   -2.2206357369   0.2507811129  -0.1730134205
C    0.4899287930  -3.0656281864  -0.2978123081
C    0.5399786631  -4.1076839798   0.7939413616
C   -2.5417628961  -0.8865926987   0.4905711170
C   -0.5975086614  -3.9864586398   1.8087555588
C    2.3545242840   4.0178606533  -0.9813804267
C    2.1040213145   2.0818800215  -2.0035272437
C   -3.0865667493  -1.7805065565  -0.4796458728
C   -3.0547170673  -1.1144701788  -1.6562339195
C    3.4085812945   3.7527127746  -1.7907177949
C   -0.5757286773  -5.1064391841   2.7983617521
C   -0.4155352466  -4.9620150913   4.1085259488
H    1.7255835559   0.8783657154   0.1200881334
H   -0.3116672117   0.0376447757   2.2106933574
H    1.4036944468  -0.2675170340   2.1726681696
H   -2.1466811466   2.3644265982  -0.1718276462
H   -1.7023227319   1.6165112102   1.3424703343
H    1.8772674459   2.1955845576   2.2792320790
H    0.1494084499   2.5241140500   2.4069354606
H    0.9653282776   1.6154117071   3.6631010569
H    1.2911393910  -3.2223366857  -1.0226314111
H   -0.4645881137  -3.1029592933  -0.8276381313
H    1.5060931179  -4.0696190451   1.3037529814
H    0.4896964352  -5.0817452859   0.3003332868
H   -2.4038310036  -1.0701518178   1.5440849375
H   -1.5508793927  -4.0019445031   1.2690077421
H   -0.5440213039  -3.0289928378   2.3315903728
H    2.1384229824   4.8448476434  -0.3273479249
H    1.6345719905   1.1684309718  -2.3312597240
H   -3.4508374885  -2.7819187760  -0.3192445441
H   -3.3617825743  -1.3752813097  -2.6561658524
H    4.2843420885   4.3605140761  -1.9494028602
H   -0.6911377006  -6.1066702348   2.3885188171
H   -0.3980456049  -5.8148932748   4.7749909783
H   -0.2923823580  -3.9861598788   4.5647946111
*