! 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    0.2163367434  -0.6931073779   0.7084995964
O   -3.5694035535   0.2367838447   0.0562341844
O   -1.3943707799  -0.5409813929   2.2501920879
O    0.4281323501   1.0426873068  -2.1618945818
N   -0.5437631994   1.7580360871  -0.2266866953
N    1.7902769265   1.6910065345  -0.4779226104
N    3.9226516760   1.3156860377  -0.0729807807
C   -0.5095637787   1.4734971679   1.2125587545
C   -1.5043001199   2.2941634334   2.0200102334
C   -1.8621909024   1.7038662435  -0.8618684065
C   -0.6498620549  -0.0311026656   1.4520268669
C    0.5102676722   1.4514080484  -1.0245722106
C   -1.2968935811   3.7916703332   1.8628684009
C   -2.5193731323   0.3683421181  -0.7941262722
C    0.2267602278  -2.1261434121   0.7572381944
C    1.2297746865  -2.6055516802  -0.2672864586
C   -2.2752836403  -0.8218881165  -1.3974048526
C    1.2846831443  -4.1320791262  -0.3070809564
C    2.2194100014   2.7232963454   0.3293427736
C    2.8653891214   0.8813941108  -0.6893436951
C   -3.2300711774  -1.7444301130  -0.8763633742
C   -3.9851484838  -1.0450992668   0.0017184788
C    3.5322986676   2.4722669436   0.5580021571
C    2.2463115588  -4.6261691258  -1.3391416547
C    3.3182604119  -5.3678501784  -1.0873386006
H    0.4814960927   1.7250256134   1.5953073127
H   -2.5343897306   2.0251616098   1.7837489874
H   -1.3581951312   2.0245521819   3.0665782281
H   -1.7520036075   2.0200518550  -1.8962741262
H   -2.4986052537   2.4507747558  -0.3888592884
H   -1.9865926616   4.3354954051   2.5075366043
H   -0.2855543210   4.0871273392   2.1469385320
H   -1.4699081973   4.1358283802   0.8427408656
H   -0.7729485638  -2.5069707616   0.5350411312
H    0.5023824137  -2.4555337025   1.7616952565
H    2.2206275547  -2.2115964229  -0.0256733681
H    0.9587224401  -2.2184146395  -1.2541827128
H   -1.5017775127  -1.0217791813  -2.1207153041
H    0.2851458010  -4.5181709208  -0.5332995810
H    1.5591314650  -4.5222889086   0.6763661929
H    1.5870065563   3.5447654527   0.6200716660
H    2.8051455394  -0.0110767385  -1.2911752788
H   -3.3374854623  -2.7873986308  -1.1258118311
H   -4.8226218499  -1.3095723490   0.6267256255
H    4.2213636387   3.0659650687   1.1363025641
H    2.0343459713  -4.3356839445  -2.3648934654
H    3.9794030809  -5.6953194049  -1.8794743373
H    3.5708642015  -5.6842068847  -0.0815100101
*