! 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   -0.8607794633   2.0070890746  -1.0404629374
N    1.0587597685   1.0546482728  -0.3620105216
N    1.3131787326  -1.2212617559   0.0154184042
N    3.0949408900   0.2199756811   0.3356129695
C   -2.2967895066  -0.5306998848  -0.9552919612
C   -3.1636601097  -0.8517418181   0.2680536212
C   -0.8363994637  -0.3451858878  -0.6501158127
C   -3.1272900073   0.1868061538   1.3838034174
C    0.0101545272  -1.3753218707  -0.3057263704
C   -0.2819277161   0.9707302051  -0.7067504134
C    1.8169088443  -0.0103359725  -0.0009675744
C   -3.7438113606   1.5268912501   1.0103096762
C   -0.4659533674  -2.7927247150  -0.2457680590
C    3.9927667834  -0.8597115498   0.6898786142
C    3.6570189621   1.5549784411   0.2872455252
H   -2.6742049740   0.3689963041  -1.4423213189
H   -2.4298910079  -1.3328092603  -1.6869306551
H   -2.8623578732  -1.8185744477   0.6788696729
H   -4.1973945458  -0.9807532230  -0.0683930580
H   -3.6606236386  -0.2198554410   2.2473251837
H   -2.0948872026   0.3349669485   1.7151280453
H    1.4588756078   1.9831382660  -0.3961158215
H   -3.7552811060   2.2047222118   1.8653298750
H   -4.7766689629   1.4071023286   0.6759278990
H   -3.1913720112   2.0222449917   0.2126150184
H   -1.2870633309  -2.9917037563  -0.9316960053
H   -0.8153978412  -3.0335193840   0.7604527005
H    0.3499427524  -3.4762504219  -0.4739273894
H    4.4249525979  -0.6814859691   1.6746921881
H    3.4612870133  -1.8034326883   0.7127822106
H    4.8055323650  -0.9366726898  -0.0337619522
H    3.6616278807   1.9680030734  -0.7240378931
H    3.1340652894   2.2457519171   0.9514942230
H    4.6886652271   1.5093885364   0.6225482295
*