! 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   -0.1749517388  -1.1772110663   1.2036004342
O   -1.6688661064  -0.3367486119  -1.9160562506
O   -1.7110179034  -0.5011007491   2.6775254551
O    0.0652608229   2.5822031320  -1.6923515901
N   -0.5557266722   1.4454132011   0.1725588593
N    1.7099391414   1.8254691731  -0.3311640903
N    3.6554426300   0.8671903669   0.0576234767
C   -0.3078405853   1.1352050604   1.5785592077
C   -0.8737227742   2.1941326348   2.5191030396
C   -1.9534846857   1.4151462292  -0.2593260512
C   -0.8310253313  -0.2653393422   1.8880198054
C    0.3432601694   1.9864466134  -0.6727698117
C   -0.3155444557   3.5771276106   2.2245910196
C   -2.3373435551   0.0961446613  -0.8206363195
C   -0.5147499325  -2.5635796195   1.3811715243
C    0.5592395241  -3.3886301919   0.7128469835
C   -3.2769408816  -0.8113601930  -0.4648423650
C    0.6345778781  -3.2138746941  -0.8042155809
C    2.6629756840   2.8083533853  -0.4763229107
C    2.3735832163   0.6745539692  -0.0197609117
C   -3.1816070495  -1.8799637254  -1.4088952658
C   -2.1877207759  -1.5389447999  -2.2585785772
C    3.8466108746   2.1994147190  -0.2146659523
C    1.7377101634  -4.0317083075  -1.3937142101
C    2.7961464335  -3.5357403915  -2.0235098704
H    0.7684540236   1.1019567647   1.7491891917
H   -1.9644791253   2.2158356832   2.4916388437
H   -0.6017833883   1.9006017933   3.5345236509
H   -2.1300280647   2.2159587808  -0.9763772064
H   -2.5997220454   1.6287069994   0.5909482101
H    0.7763337729   3.5824113912   2.2301317600
H   -0.6491404002   3.9630859377   1.2601111192
H   -0.6473346512   4.2862423906   2.9823075811
H   -1.4980305877  -2.7485539373   0.9414133729
H   -0.5636036868  -2.7959399755   2.4460728054
H    0.3488379255  -4.4348431312   0.9486289436
H    1.5265147588  -3.1603414255   1.1687359682
H   -3.9540477265  -0.7325291263   0.3703010776
H    0.7735160312  -2.1629428760  -1.0691729400
H   -0.3222916840  -3.5203172105  -1.2385437112
H    2.4137561896   3.8260683855  -0.7233315718
H    1.8689016576  -0.2685335616   0.1129871843
H   -3.7709028798  -2.7816671773  -1.4408676664
H   -1.7554376328  -2.0242923226  -3.1183826074
H    4.8270316833   2.6466925117  -0.2033353822
H    1.6552948070  -5.1081940497  -1.2674993437
H    3.5765240619  -4.1760885075  -2.4141763303
H    2.9264544199  -2.4688670855  -2.1685223577
*