! 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   -0.5765257913  -2.5242727516  -0.4208591946
O    2.4118875495   2.8667221280  -0.0223555419
O    0.3321827894   3.6475081958   0.2495275106
N   -0.8759975600  -0.2762554568  -0.2776154666
N    1.2348451951  -1.1858214071  -0.6766887773
N   -1.5865486146   1.7664162841   0.0773586852
N    0.7742991497   1.4068602016  -0.1469698487
C    2.9196507899  -2.5191199251   0.5572220406
C    2.2172990915  -2.2466074511  -0.7652989004
C   -2.2773172926  -0.3361460161  -0.1894601562
C    3.9900903472  -3.5935165144   0.4209801812
C   -2.7088540950   0.9687152858   0.0333513804
C   -0.4770103416   1.0374072005  -0.1117997805
C   -0.0524096473  -1.4249605320  -0.4559258485
C   -3.1997608751  -1.3660982231  -0.2985042318
C   -4.0423636427   1.3036118273   0.1648206260
C    4.7444945414  -3.8362611707   1.7188997447
C   -4.5440637564  -1.0361350900  -0.1688077530
C   -4.9631794650   0.2715167317   0.0609463345
C    1.0904102744   2.7120974987   0.0446884867
C    2.9221352626   4.1833020217   0.1640830525
H    2.1816833922  -2.8204422993   1.3067331655
H    3.3749731808  -1.5924751947   0.9201450842
H    1.7356013954  -3.1503431909  -1.1357832385
H    2.9488556746  -1.9514198883  -1.5184848458
H    3.5292165787  -4.5265560230   0.0839937118
H    4.6970156039  -3.3032898324  -0.3619285855
H    1.5557380353  -0.2242557394  -0.5859634156
H   -2.9088169449  -2.3868197977  -0.4778167449
H   -4.3484998043   2.3259634073   0.3384378000
H    5.5002891479  -4.6136205947   1.6014273883
H    5.2538578972  -2.9314050115   2.0553328651
H    4.0708914626  -4.1503132504   2.5181506263
H   -5.2807750159  -1.8235304667  -0.2505440193
H   -6.0182828093   0.4874340562   0.1577375960
H    2.5575124759   4.8710410122  -0.5990973995
H    2.6761715870   4.5762614939   1.1507332428
H    4.0018639946   4.0993918845   0.0765456809
H   -1.5595399141   2.7657300609   0.2244989200
*