! 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   -3.7754082028  -1.0834469926  -1.2974527592
O   -1.0841930467  -1.0833115371  -0.4563998308
N   -2.1457575443   0.9867925825  -0.4853541422
N   -2.0867427920   2.1206065752   0.2248790557
N   -2.1739646427   2.5742438438  -1.9677598735
C   -4.5025514656  -0.7559794945   1.0356243149
C   -3.3735256993  -1.1337886163   0.0504268627
C   -2.0842279545  -0.3130992527   0.1592479884
C   -4.9821984032   0.6864752588   0.8909473574
C   -5.6815726238  -1.6959002944   0.7591542647
C   -4.0251449494  -1.0014109135   2.4679014718
C    0.2304260822  -0.7873517607  -0.2591788923
C   -2.1927591104   1.2758961814  -1.7898398414
C    1.1338720129  -1.6183759093  -0.9174090402
C    0.7057175211   0.2461557363   0.5392634754
C   -2.1153581249   3.0388986868  -0.7035678350
C    2.9960383103  -0.3832524605   0.0199026061
C    2.4931278582  -1.4170199576  -0.7754367505
C    2.0752147816   0.4350022004   0.6687025902
C    4.4484913506  -0.1601630526   0.1590832944
C    4.9928491869   0.2926306494   1.3629289443
C    5.3135408788  -0.3879992893  -0.9133783531
C    6.3558397900   0.5163526277   1.4881429139
C    6.6770542404  -0.1677202746  -0.7872940525
C    7.2047062673   0.2877609809   0.4134814952
H   -3.0704527198  -2.1552109506   0.3225665819
H   -1.8530294996  -0.1220470971   1.2094173344
H   -4.2449840727   1.4067929137   1.2431743198
H   -5.2311177210   0.9335968487  -0.1423274963
H   -5.8842833468   0.8365067975   1.4874688213
H   -6.1585026224  -1.4973503122  -0.2026040206
H   -6.4509368056  -1.5654838250   1.5217750714
H   -5.3798054973  -2.7464484267   0.7786042967
H   -3.2236717634  -0.3247924213   2.7701379015
H   -3.6664106747  -2.0244039229   2.6046621032
H   -4.8460589798  -0.8470676395   3.1700014180
H   -4.3672349078  -1.8246551800  -1.4675034801
H   -2.2158227082   0.5356192330  -2.5708962675
H    0.7667466739  -2.4317270025  -1.5307890360
H    0.0477251287   0.9262307533   1.0613574107
H   -2.0856589879   4.0890712932  -0.4600961538
H    3.1706002131  -2.0927496593  -1.2822055401
H    2.4184543830   1.2622455755   1.2774575914
H    4.3504886955   0.4563386370   2.2190705285
H    4.9183450979  -0.7197400404  -1.8653564258
H    6.7562098837   0.8633613980   2.4318122064
H    7.3273747594  -0.3436974257  -1.6341398813
H    8.2680979405   0.4619602883   0.5111816925
*