! 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   -4.4521776323   0.8036156774   0.5102718137
O   -1.3469282842  -0.6376705268  -0.3955529042
N   -2.1144267136   1.5465376057  -0.5817587981
N   -2.1586394894   1.6054089643  -1.9143066000
N   -2.0051683090   3.6653627784  -1.0343749186
C   -3.9523814311  -1.5939496648   0.7155009099
C   -3.6698502080  -0.2514416643  -0.0070478926
C   -2.2406724214   0.2886781023   0.1288499154
C   -3.3773616463  -2.7795512988  -0.0642764804
C   -3.4116390859  -1.5951784475   2.1442855246
C   -5.4744444511  -1.7817249662   0.7605161583
C   -0.0078023017  -0.4982361220  -0.1993449652
C   -2.0354052620   2.7757900320  -0.0739278063
C    0.5860775199   0.4730833286   0.5968130061
C    0.7896197123  -1.4303357144  -0.8575250702
C   -2.0821039424   2.8910124878  -2.1342234604
C    2.7853456734  -0.4077537826   0.0564743488
C    1.9693461302   0.5093415327   0.7124677854
C    2.1638774117  -1.3845809458  -0.7253898384
C    4.2553227673  -0.3471306297   0.1753804700
C    4.9191316705   0.8809200034   0.2057447115
C    5.0166488624  -1.5149555815   0.2540975577
C    6.3009108763   0.9394142189   0.3112316817
C    6.3983963032  -1.4564479375   0.3605969395
C    7.0469363273  -0.2290234429   0.3892131137
H   -3.8776636973  -0.3961520412  -1.0765232652
H   -2.0370748114   0.5120323490   1.1822023166
H   -3.7283723834  -3.7139001143   0.3786182390
H   -3.7114351570  -2.7706968608  -1.1046271478
H   -2.2904558282  -2.8115618592  -0.0622850133
H   -3.7431370931  -2.4920555249   2.6711974188
H   -3.7673935742  -0.7358813547   2.7156582460
H   -2.3202120884  -1.5968065462   2.1795120527
H   -5.7126509690  -2.7728554814   1.1496729661
H   -5.9228693197  -1.7123491044  -0.2345268904
H   -5.9705477690  -1.0591087303   1.4094420577
H   -5.3428945921   0.7250058169   0.1567014002
H   -2.0006764454   2.9755170470   0.9855693236
H    0.0118006940   1.2060616993   1.1454350819
H    0.3284022487  -2.1859359964  -1.4806124951
H   -2.0800717356   3.2912266145  -3.1357669836
H    2.4087881339   1.2676453953   1.3478313207
H    2.7611310552  -2.1104303968  -1.2624308940
H    4.3544513139   1.8014108293   0.1248793620
H    4.5262205575  -2.4805352631   0.2515366169
H    6.7959373476   1.9016110194   0.3242800059
H    6.9689114060  -2.3735272244   0.4275207961
H    8.1249109556  -0.1835214117   0.4704254576
*