! 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    0.2696541578  -1.9584449342   0.2033620961
O   -2.3756736029   2.9795797633   0.2022220301
O   -0.8597422156  -2.6680887620  -1.5881492391
O    0.7845452083  -0.0272747461  -1.9580187688
N   -0.5737618686   0.5722141444  -0.2650624200
N    1.2846570278   1.8952428383  -0.8669430033
N    3.1558080473   3.0591485036  -0.8355903880
C   -1.4510285579  -0.5554667718  -0.5665918614
C   -2.4151764975  -0.2768085693  -1.7179327918
C   -0.8378727509   1.2634524983   0.9952132675
C   -0.6460254651  -1.8374618283  -0.7411066369
C    0.4808365692   0.7498824498  -1.0720257366
C   -3.6665111038  -1.1398199464  -1.6587447524
C   -2.1746315409   1.9080278791   1.0063910514
C    1.1560624069  -3.0852357198   0.1363225052
C    2.1467845924  -2.9693595749   1.2726744316
C   -3.3210905107   1.6050595486   1.6600451787
C    3.1620579587  -4.1110062972   1.2139567179
C    0.9194654693   3.2151660394  -0.7008719433
C    2.6451579550   1.8717338281  -0.9587768534
C   -4.2943616770   2.5588510572   1.2319042609
C   -3.6644667017   3.3628109936   0.3469231546
C    2.0860856095   3.9066638667  -0.6860899527
C    4.1680260781  -4.0288126682   2.3163715536
C    4.3661229534  -4.9659957925   3.2357570021
H   -2.0512630787  -0.7140013715   0.3358316774
H   -2.7142689341   0.7706159640  -1.6487958263
H   -1.9112861719  -0.3925993134  -2.6785133620
H   -0.0456089460   1.9782307611   1.2087918220
H   -0.8091408029   0.5291468673   1.8021662792
H   -3.4467573554  -2.2014126154  -1.7589707140
H   -4.1954452630  -0.9944693292  -0.7146846050
H   -4.3519119995  -0.8696672329  -2.4617382089
H    1.6720016519  -3.0851814109  -0.8270699343
H    0.5829010784  -4.0117431438   0.2148650926
H    1.6204783942  -2.9932043851   2.2299958192
H    2.6683515506  -2.0104004350   1.2118370887
H   -3.4577400140   0.7980646236   2.3620587196
H    3.6828255853  -4.0686956086   0.2514972068
H    2.6470675480  -5.0745507299   1.2518787172
H   -0.1033334745   3.5441123668  -0.6519348087
H    3.1974483161   0.9548127914  -1.0891003293
H   -5.3237755943   2.6306848067   1.5421780761
H   -3.9829096410   4.2144892940  -0.2319605677
H    2.2136687001   4.9720409043  -0.5838138425
H    4.7672805905  -3.1225303920   2.3490416384
H    5.1112699869  -4.8494644484   4.0123167110
H    3.7933163188  -5.8865246077   3.2466056503
*