! 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   -2.6008613860  -1.2835917081  -1.3869508667
O   -0.8522308058   0.8682303919  -0.8843197229
N   -2.9782188189   1.4969950717  -0.4194811932
N   -3.6869183703   1.3007659112  -1.5389306002
N   -4.4120946698   3.1255011969  -0.4615334998
C   -3.4167827769  -1.3187197531   0.9505131415
C   -2.3333344868  -0.8799524816  -0.0665188959
C   -1.9287861022   0.6049959809  -0.0114223250
C   -4.8220900394  -0.8047491005   0.6324475524
C   -3.4496195199  -2.8503329238   0.9282540451
C   -3.0171247909  -0.8645054641   2.3562056005
C    0.4112039431   0.5111193719  -0.5350302086
C   -3.4263538385   2.5855966147   0.2101628336
C    0.7855176837   0.0196959441   0.7105885437
C    1.3798174161   0.6839297591  -1.5212203189
C   -4.5316101722   2.2973628027  -1.5177195978
C    3.0958794603  -0.1378645629  -0.0212481617
C    2.1145009671  -0.2993656328   0.9520052554
C    2.6990755218   0.3666852361  -1.2622780226
C    4.5026228106  -0.4958110583   0.2436311015
C    5.5470748909   0.2819002220  -0.2600006167
C    4.8217061137  -1.6254884862   0.9997435070
C    6.8689848146  -0.0608394046  -0.0172827275
C    6.1435123486  -1.9679687801   1.2427006212
C    7.1734104295  -1.1878320865   0.7343563273
H   -1.4291542084  -1.4265799329   0.2263365299
H   -1.6757598264   0.8921641018   1.0115203021
H   -5.5377633095  -1.2754642751   1.3092849292
H   -4.9311465665   0.2713017121   0.7711899681
H   -5.1384470386  -1.0539480040  -0.3813917554
H   -2.4705754268  -3.2755052784   1.1615833118
H   -3.7598768307  -3.2383950149  -0.0418276973
H   -4.1548531688  -3.2251893081   1.6719779716
H   -1.9921245178  -1.1537477941   2.6030622992
H   -3.6682759699  -1.3277515224   3.0988800489
H   -3.1059404645   0.2150181738   2.4941980593
H   -3.2680938351  -0.6908713835  -1.7632890286
H   -3.0034734877   2.9454767041   1.1349939262
H    0.0762722633  -0.1213278961   1.5145570985
H    1.0919682713   1.0602830118  -2.4944123989
H   -5.2621561179   2.4351336941  -2.2986546568
H    2.3806236750  -0.6676213864   1.9345191308
H    3.4264407779   0.4924227736  -2.0541963686
H    5.3281408358   1.1750618979  -0.8318534314
H    4.0312061201  -2.2573892443   1.3851118616
H    7.6630888147   0.5591652465  -0.4121604739
H    6.3684280841  -2.8525190293   1.8239966163
H    8.2045739267  -1.4557623402   0.9226559090
*