! 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   -2.8304276211  -1.3287389243  -1.2703663899
O   -0.8574668416   0.6473573750  -0.9987074640
N   -2.9036949239   1.5199213649  -0.5501218660
N   -3.2907264554   2.5402412327   0.2258922006
N   -4.4050684929   2.5646138798  -1.7196953333
C   -3.5901819867  -1.1280978389   1.0072665361
C   -2.4469104255  -0.8721812525   0.0032112210
C   -1.9282041953   0.5726875014  -0.0795081138
C   -3.7356267547  -2.6474362011   1.1483383322
C   -3.2118559655  -0.5524401229   2.3732445663
C   -4.9398188448  -0.5524655048   0.5697249516
C    0.4076518137   0.3322703995  -0.6123715540
C   -3.5780799660   1.5488802314  -1.7046040025
C    1.3797546318   0.4395357107  -1.6044675693
C    0.7769361824  -0.0667959949   0.6668151335
C   -4.1923935966   3.1278894414  -0.5139288542
C    3.0952932946  -0.2467257281  -0.0376329447
C    2.7002253500   0.1560686066  -1.3159676358
C    2.1087933860  -0.3500211924   0.9383790569
C    4.5071510229  -0.5523754155   0.2639084021
C    5.5375062476   0.2044229355  -0.2978315248
C    4.8462556590  -1.6049328652   1.1164876168
C    6.8649822840  -0.0827277635  -0.0165688531
C    6.1737120036  -1.8912914746   1.3987586724
C    7.1892867206  -1.1318949771   0.8331595042
H   -1.5925509453  -1.4589304533   0.3723974029
H   -1.6255064067   0.9314258445   0.9053472833
H   -2.8029447935  -3.1103411296   1.4787982145
H   -4.4998273447  -2.8842055258   1.8906781941
H   -4.0314448695  -3.1209544513   0.2122366161
H   -3.9341022524  -0.8723075019   3.1259832793
H   -3.2091068068   0.5387129475   2.3841966800
H   -2.2285690067  -0.8966512102   2.7048868999
H   -5.7185010506  -0.9155691524   1.2436662216
H   -5.2188555405  -0.8621871811  -0.4375120165
H   -4.9773280544   0.5355706588   0.6178411076
H   -2.0418122295  -1.4604197360  -1.8068440555
H   -3.4370179620   0.8393753545  -2.5014488057
H    1.0941483831   0.7410015946  -2.6041321264
H    0.0643699459  -0.1596432732   1.4748424238
H   -4.7153753212   4.0069000225  -0.1722774192
H    3.4313855347   0.2322836273  -2.1106674276
H    2.3724235063  -0.6420918757   1.9468476586
H    5.3021849439   1.0395375235  -0.9459644893
H    4.0677017137  -2.2209503833   1.5490186751
H    7.6474814418   0.5215204604  -0.4565746859
H    6.4147449156  -2.7172288676   2.0551314324
H    8.2247829649  -1.3558577122   1.0527226992
*