! 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    2.9497107693   2.3564093164   0.5065048999
O    1.0738925618   0.5579804625   0.9192469632
N    2.2402627509  -1.2116330414  -0.0339664564
N    2.0096494290  -1.9565037826  -1.1214103739
N    2.7142166233  -3.2404490044   0.5770530022
C    4.5077455595   0.9344463117  -0.6061036073
C    3.3172731566   1.0037427940   0.3772173100
C    2.0505957997   0.2217032220  -0.0330638931
C    5.0665769022  -0.4859368272  -0.7332889176
C    4.1265604340   1.4526434343  -1.9939477212
C    5.6287811226   1.8100490147  -0.0325423364
C   -0.2514677700   0.4414406759   0.6280861932
C    2.6591524545  -1.9914419196   0.9666619359
C   -1.1228660154   0.9577195433   1.5831649177
C   -0.7630992032  -0.1470754055  -0.5213285027
C    2.3090876545  -3.1590049514  -0.7062847997
C   -3.0285204180   0.2996686169   0.2392739683
C   -2.4886112298   0.8859309386   1.3870183625
C   -2.1379384172  -0.2096651578  -0.7018299195
C   -4.4876851309   0.2164881448   0.0333057878
C   -5.0373205349   0.3189409210  -1.2467223195
C   -5.3548914984   0.0270539363   1.1115386373
C   -6.4072591283   0.2299679670  -1.4428705206
C   -6.7254298237  -0.0574415074   0.9160084553
C   -7.2584245510   0.0418998505  -0.3621481058
H    3.6630611559   0.6047130612   1.3436406835
H    1.7388856890   0.5009170005  -1.0427726898
H    4.4198432666  -1.1568196498  -1.2967992806
H    6.0160875241  -0.4512191302  -1.2708468317
H    5.2682423496  -0.9363129972   0.2411623438
H    3.3862143410   0.8204561499  -2.4884556812
H    5.0071692405   1.4658161396  -2.6385786316
H    3.7332959939   2.4689653965  -1.9630606750
H    5.3499647730   2.8600638131   0.0387983602
H    6.5095143898   1.7481582348  -0.6740504100
H    5.9274065522   1.4726372670   0.9629120704
H    2.3435448852   2.4421351793   1.2492686974
H    2.9042951212  -1.6224370559   1.9497704070
H   -0.7257736007   1.4254728099   2.4750128573
H   -0.1276712266  -0.5827348785  -1.2791536020
H    2.2292388466  -4.0162992886  -1.3555220062
H   -3.1407546688   1.3154296282   2.1366191252
H   -2.5117225976  -0.6939881926  -1.5947961624
H   -4.3920073855   0.4874575788  -2.0998674133
H   -4.9582824843  -0.0765298421   2.1138232907
H   -6.8103986141   0.3170454322  -2.4433398914
H   -7.3778930007  -0.2103937146   1.7656957547
H   -8.3274318670  -0.0261196144  -0.5146234843
*