! 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   -4.5848730074   0.5600907861  -0.0891397418
O   -1.2746059799  -0.6553099332  -0.5833283250
N   -2.1687152098   1.4775037698  -0.7749276187
N   -2.0882837368   2.6633754676  -0.1668295306
N   -2.2666622596   2.9271644962  -2.3867541925
C   -3.8780977615  -1.4394442256   1.0200354632
C   -3.5914103878  -0.4356481542  -0.1183664424
C   -2.1986701147   0.2327306081  -0.0298601290
C   -2.7862200925  -2.5067791021   1.1205459422
C   -4.0079511113  -0.7318513495   2.3707730651
C   -5.2000803787  -2.1421843905   0.6970427499
C    0.0546671496  -0.5192337842  -0.3220800425
C   -2.2823163631   1.6498120262  -2.0940432541
C    0.6200670916   0.5223128191   0.4026168745
C    0.8703035288  -1.5219402402  -0.8387189666
C   -2.1464849538   3.4970607735  -1.1719429190
C    2.8306807257  -0.4359030208   0.0809197507
C    1.9947692210   0.5512847087   0.5953587452
C    2.2362128663  -1.4760198723  -0.6385490158
C    4.2926005951  -0.3781287677   0.2755523218
C    4.8410486479   0.1209210667   1.4589764566
C    5.1637022251  -0.8125068431  -0.7259163979
C    6.2153472321   0.1894186461   1.6324466591
C    6.5379833371  -0.7471629461  -0.5512478239
C    7.0705275683  -0.2436543799   0.6279274123
H   -3.6199502876  -0.9844096695  -1.0700620530
H   -1.9566447008   0.4994533490   1.0027048350
H   -1.8337247981  -2.1140672690   1.4779541365
H   -3.0975570937  -3.2703312354   1.8358832624
H   -2.6107200972  -3.0077718545   0.1671189750
H   -4.2060756083  -1.4668614114   3.1533123651
H   -4.8282841734  -0.0146589028   2.3862660012
H   -3.0960053345  -0.2053059086   2.6605980034
H   -5.1508296259  -2.6616416689  -0.2628642864
H   -6.0384350882  -1.4471305956   0.6594804634
H   -5.4264441103  -2.8889179334   1.4603822805
H   -4.7514977641   0.8679854024  -0.9846424647
H   -2.3640134074   0.8373543307  -2.7989958369
H    0.0298095306   1.3306285149   0.8109913742
H    0.4288339503  -2.3416010687  -1.3910380928
H   -2.0987677274   4.5640013595  -1.0234082267
H    2.4140351170   1.3866610912   1.1414293768
H    2.8443832880  -2.2783659386  -1.0361023180
H    4.1902517053   0.4441934560   2.2617896994
H    4.7677586497  -1.1860314702  -1.6620368047
H    6.6187382571   0.5761862983   2.5591460240
H    7.1940071922  -1.0821096628  -1.3439859670
H    8.1426660928  -0.1894249681   0.7629757860
*