! 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   -0.5123902012  -2.4975085345   0.4081466558
O    2.3808164373   2.9558633611   0.3306945521
O    0.3864459591   3.6356996700  -0.4254390793
N   -0.8490873295  -0.2555812667   0.2421461833
N    1.2114755104  -1.1182204327   0.9170798112
N   -1.5358036212   1.7527511455  -0.3040779966
N    0.7775323040   1.4550757575   0.2555757531
C    2.9006955492  -2.5313330544  -0.2270815236
C    2.2007001413  -2.1655676809   1.0748630268
C   -2.2273897271  -0.3457011964  -0.0128030078
C    3.9553138860  -3.6106308386  -0.0230772141
C   -2.6453156433   0.9376132296  -0.3548553958
C   -0.4503139408   1.0557996576   0.0631440746
C   -0.0279118057  -1.3857354890   0.5204348806
C   -3.1431198627  -1.3851669914   0.0479476982
C   -3.9583893865   1.2394075498  -0.6588249591
C    4.6936805266  -3.9562081190  -1.3071903354
C   -4.4672164290  -1.0880816531  -0.2541972557
C   -4.8721168773   0.1971494746  -0.6047704408
C    1.1028069895   2.7496663324   0.0149529576
C    2.8999671249   4.2644609757   0.1156195770
H    3.3684714583  -1.6355997267  -0.6467551666
H    2.1602424200  -2.8707466766  -0.9575016365
H    2.9307216519  -1.8078760899   1.8008536213
H    1.7273066243  -3.0430857077   1.5146376511
H    4.6738615461  -3.2784232047   0.7320895781
H    3.4822958664  -4.5103505383   0.3811824302
H    1.5236475386  -0.1517933200   0.8531066851
H   -2.8622231914  -2.3885013471   0.3192366311
H   -4.2547050361   2.2452737738  -0.9223414722
H    5.4424274774  -4.7312998339  -1.1400579043
H    4.0082228939  -4.3207383340  -2.0742963775
H    5.2086669315  -3.0841868577  -1.7143512645
H   -5.1989837601  -1.8831748907  -0.2128190935
H   -5.9113784618   0.3881323635  -0.8344104898
H    2.9266291933   4.5157985438  -0.9457055771
H    2.3301830647   5.0242591461   0.6522655690
H    3.9162794376   4.2486231850   0.5012886470
H   -1.4946155147   2.7417521284  -0.5071921857
*