! 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   -0.2380898586  -1.7687657929   0.8067244661
O   -2.6833477843   0.2537706628  -1.7116687339
O   -0.0411121473  -0.9559761202  -1.2642933661
O   -0.1887765047   3.8167275182  -0.7422431328
N   -0.3774818636   1.6241532581  -0.1719732303
N    1.6565853790   2.5264511137  -0.9451309312
N    3.4738750114   1.7298213665  -1.9047405954
C    0.2380149566   0.5437131725   0.5959932957
C   -0.0865092874   0.6317643875   2.0891498757
C   -1.8314042976   1.7768456914  -0.0262652894
C   -0.0553206584  -0.8023580188  -0.0671301618
C    0.2986160528   2.7136749261  -0.6023345794
C    0.3013761754   1.9761799817   2.6844465070
C   -2.5619696174   0.5412957580  -0.3926894206
C   -0.4623697407  -3.1041117660   0.3211221875
C    0.8371511275  -3.8294918689   0.0434009295
C   -3.1497415534  -0.4335496695   0.3433452219
C    1.7662291504  -3.9267271368   1.2561378940
C    2.6229067226   3.5025056582  -0.8222878930
C    2.2315107755   1.4857293613  -1.6201726624
C   -3.6505230649  -1.3949648097  -0.5842633561
C   -3.3314981545  -0.9259099952  -1.8122591598
C    3.7320809719   2.9824166889  -1.4010839467
C    1.1492251132  -4.6904094085   2.3837079056
C    0.8280562305  -4.1793636485   3.5664506692
H    1.3236208355   0.6459096844   0.5185377699
H   -1.1397876455   0.4234804107   2.2828171546
H    0.4768357948  -0.1526288781   2.5947522846
H   -2.1538147996   2.5986927351  -0.6623901449
H   -2.0920054776   2.0540060217   0.9972534158
H    0.1396626855   1.9681438288   3.7619665725
H    1.3566981405   2.1994715105   2.5175651156
H   -0.2832542026   2.8048453761   2.2819951930
H   -1.0973306270  -3.0796460491  -0.5648471190
H   -1.0209851750  -3.5924626358   1.1183841833
H    1.3650703267  -3.3547578239  -0.7860017771
H    0.5705052977  -4.8334678676  -0.2988660410
H   -3.2122844546  -0.4715605133   1.4190743549
H    2.0595229152  -2.9292135379   1.5916805250
H    2.6836326704  -4.4296185640   0.9380644988
H    2.4414180584   4.4406417514  -0.3270130514
H    1.6821103210   0.6039478794  -1.9074232166
H   -4.1726274883  -2.3108825465  -0.3616493672
H   -3.5053645364  -1.2992827171  -2.8085793025
H    4.7051117156   3.4381296338  -1.4854300359
H    0.9378480217  -5.7388666042   2.1876646198
H    0.3778543670  -4.7851982023   4.3427765569
H    1.0157032945  -3.1394138142   3.8096743383
*