! 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    3.8620430564   0.3100305757   1.4764857264
O    1.3143626775   0.5263386863   0.5106902013
N    2.1694536697  -1.5698362719  -0.0641708924
N    2.3809179470  -2.1081115918   1.1439386385
N    2.0172358309  -3.7137018373  -0.3761870870
C    3.9983100462   1.7920190514  -0.4130271730
C    3.6534201663   0.3732126214   0.0883402876
C    2.2493815790  -0.1340116321  -0.2826265677
C    5.4785374583   2.0387467579  -0.0981182779
C    3.8160099787   1.8535560557  -1.9307307368
C    3.1677969285   2.8970266364   0.2413842155
C   -0.0199497947   0.4097623315   0.2800011230
C    1.9582649112  -2.5399131085  -0.9547175304
C   -0.5961263702  -0.2491661051  -0.7988890670
C   -0.8388516925   1.0272465016   1.2220202653
C    2.2759057670  -3.3894081291   0.9036403787
C   -2.8143056239   0.3002408094   0.0263124471
C   -1.9796313150  -0.3025212280  -0.9099097707
C   -2.2125499061   0.9759321770   1.0904989864
C   -4.2832949821   0.2282938664  -0.0945655271
C   -5.0783950974   1.3382770716   0.1967082540
C   -4.9118343691  -0.9520571105  -0.4953349965
C   -6.4595241013   1.2703888653   0.0898358600
C   -6.2933108727  -1.0203597271  -0.6005616870
C   -7.0734369937   0.0905298335  -0.3087092975
H    4.3380366751  -0.3066120406  -0.4438062838
H    2.0740858149   0.0091832728  -1.3528271091
H    5.7911373251   3.0025105791  -0.5033770543
H    5.6750276958   2.0573452736   0.9732952043
H    6.1175115894   1.2732171917  -0.5444255697
H    4.2113529357   2.7944504247  -2.3160798099
H    2.7680438697   1.8083057031  -2.2319765904
H    4.3471620674   1.0447440249  -2.4376026891
H    2.1212054647   2.8707969697  -0.0586779234
H    3.5624024372   3.8690887995  -0.0604242489
H    3.2098102875   2.8564260199   1.3291869602
H    3.6218354118  -0.5749243023   1.7843616780
H    1.7825008696  -2.3505154469  -2.0017948177
H   -0.0080486784  -0.7158786305  -1.5757643654
H   -0.3930280212   1.5413054755   2.0636484983
H    2.3925102419  -4.1204891876   1.6873854971
H   -2.4044686545  -0.8151694025  -1.7635531166
H   -2.8232720227   1.4513603823   1.8473040442
H   -4.6151695361   2.2716240910   0.4915939343
H   -4.3196023324  -1.8338286529  -0.7064609373
H   -7.0563314791   2.1451830717   0.3125503708
H   -6.7611439835  -1.9479808317  -0.9034278259
H   -8.1509733693   0.0372352419  -0.3902072154
*