! 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    0.0900998639  -2.3253416160  -0.5264924610
O   -2.9543908422   1.0970892233   1.1515427268
O   -0.7750218385  -2.2781521899  -2.5882935384
O    1.0253307565   0.1712758756  -2.0053956806
N   -0.4136546530   0.3238898148  -0.2742827928
N    1.5455356387   1.6313083427  -0.3545772748
N    3.4468315828   2.6462628948   0.1057003410
C   -1.3486536226  -0.5424689614  -0.9948317854
C   -2.1266306197   0.1899998103  -2.0854336098
C   -0.6074800674   0.4602318017   1.1701869916
C   -0.6382215666  -1.7976868729  -1.4910895303
C    0.7086896100   0.6561339381  -0.9365086340
C   -3.4347783161  -0.5023634903  -2.4398169766
C   -1.6956498273   1.3980731669   1.5517127607
C    0.9081317904  -3.4709466661  -0.8053436652
C    1.2045595709  -4.1755769041   0.4986542939
C   -1.7086674375   2.5452150319   2.2723761694
C    1.8076723635  -3.2897760099   1.5892447873
C    1.2154279645   2.7919064241   0.3154307250
C    2.9062793366   1.6117371322  -0.4613734111
C   -3.0682197544   2.9836945890   2.3107365560
C   -3.7748875467   2.0683163687   1.6119828291
C    2.3991565270   3.3952906965   0.5847377677
C    3.0599450134  -2.5955236184   1.1623427174
C    3.2510109311  -1.2825225291   1.2111121720
H   -2.0689380549  -0.8933197870  -0.2508670993
H   -2.3553447730   1.1886628230  -1.7108640349
H   -1.5120814574   0.3229665540  -2.9762614231
H    0.3117063452   0.7896538097   1.6491524569
H   -0.8097750326  -0.5376655075   1.5677109660
H   -3.9769847334   0.0746449181  -3.1888128882
H   -3.2829279081  -1.5016885985  -2.8445533543
H   -4.0805569537  -0.5897052345  -1.5640876335
H    1.8225495761  -3.1240772507  -1.2920587605
H    0.3977304074  -4.1500914696  -1.4887157279
H    1.8914358496  -4.9927782996   0.2632071900
H    0.2929640763  -4.6420407632   0.8789657295
H   -0.8554192487   3.0242267152   2.7258814373
H    2.0298723296  -3.9302264113   2.4482395396
H    1.0754476751  -2.5562520576   1.9341995907
H    0.1996289974   3.1041086169   0.4838154213
H    3.4335295426   0.8114755850  -0.9548654186
H   -3.4598321145   3.8640081602   2.7931831027
H   -4.8199445258   1.9740476674   1.3652386539
H    2.5543547845   4.3351638015   1.0890523472
H    3.8603462525  -3.2317033485   0.7921750196
H    4.1873314761  -0.8319721592   0.9078111976
H    2.4847039486  -0.6117248545   1.5838300946
*