! 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    4.0049246012   0.0985060662   1.3438255798
O    1.3551570759   0.3258452172   0.6569245403
N    2.2500138379  -1.6479024521  -0.1703170297
N    2.3001110286  -2.4166502172  -1.2621031413
N    2.2915657628  -3.6782902030   0.5905540756
C    3.8514818990   1.8484534828  -0.3978190377
C    3.6421036535   0.3717188622   0.0121591640
C    2.2472260287  -0.1977461911  -0.2770465010
C    3.0097606286   2.8410907351   0.4073958814
C    5.3325490922   2.1754598639  -0.1795808579
C    3.5363767946   2.0139520787  -1.8856605259
C    0.0128057857   0.2603837321   0.4344847119
C    2.2499392876  -2.4110888228   0.9248458884
C   -0.5786247537  -0.3570795695  -0.6602576032
C   -0.7832079071   0.8776541587   1.3945077917
C    2.3258316675  -3.6209229779  -0.7543996123
C   -2.7771029128   0.2795299954   0.1557424366
C   -1.9608098019  -0.3381006163  -0.7875453401
C   -2.1573650703   0.8839347459   1.2526516090
C   -4.2447474858   0.2945126225   0.0018292890
C   -5.0838730683   0.1968730394   1.1135823534
C   -4.8291688581   0.4067724717  -1.2615312442
C   -6.4629389641   0.2101758000   0.9664091983
C   -6.2079860871   0.4171896792  -1.4090506666
C   -7.0315527221   0.3190542672  -0.2955846577
H    4.3254943875  -0.2163805146  -0.6091768126
H    1.9572552336   0.0233396384  -1.3072016800
H    3.3039248794   3.8592002571   0.1448132062
H    1.9428399287   2.7552173994   0.2061791201
H    3.1584671202   2.7450455619   1.4856050515
H    5.6197010607   2.1059488753   0.8697117234
H    5.5439755226   3.1946715852  -0.5079897393
H    5.9808767458   1.5056698970  -0.7495994444
H    3.8457513518   3.0039550891  -2.2248187929
H    2.4707211046   1.9269138846  -2.1059323336
H    4.0667414672   1.2805821512  -2.4974877391
H    3.4630341474   0.6320683583   1.9354717776
H    2.2031452542  -2.0250269971   1.9289918476
H   -0.0033164741  -0.8695021719  -1.4187693996
H   -0.3202649281   1.3619530050   2.2446144441
H    2.3631313187  -4.4970986120  -1.3813148172
H   -2.4010357268  -0.8407623378  -1.6391875433
H   -2.7528630201   1.3902592374   2.0014542145
H   -4.6592007034   0.0898201598   2.1039092224
H   -4.2024175785   0.5066413503  -2.1389161422
H   -7.0947010275   0.1274623487   1.8411125024
H   -6.6389922435   0.5110634069  -2.3971701442
H   -8.1073972509   0.3279164490  -0.4102759890
*