! 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    2.9893276469   2.4482967267   0.5677966915
O    1.0537842709   0.6829946261   0.9271076576
N    2.1837957522  -1.0881554989  -0.0561041481
N    2.0994379707  -1.7693698847  -1.2037605974
N    2.4936438298  -3.1600807431   0.5108401776
C    4.5950110808   0.8587732021  -0.3970706244
C    3.3204188334   1.0832876276   0.4571219414
C    2.0443574178   0.3513136919  -0.0071240800
C    5.1530765883  -0.5596392354  -0.2322810644
C    4.3445939385   1.1315493292  -1.8818349250
C    5.6681092224   1.8267996785   0.1181723368
C   -0.2628485789   0.5101179560   0.6279771313
C    2.4189341265  -1.9296867598   0.9546716453
C   -0.7489150898  -0.0029360665  -0.5681697013
C   -1.1555716560   0.8942738198   1.6253774526
C    2.2959219498  -3.0019662365  -0.8138893659
C   -3.0298369610   0.2597728635   0.2290416782
C   -2.1200936019  -0.1207331160  -0.7533112748
C   -2.5164472159   0.7715946369   1.4234871225
C   -4.4847137732   0.1245185653   0.0210546065
C   -5.3690291697   1.0912057466   0.5046046239
C   -5.0118258744  -0.9742277206  -0.6608189667
C   -6.7367279124   0.9628373703   0.3130428217
C   -6.3794937027  -1.1021187595  -0.8533176692
C   -7.2484330949  -0.1344628149  -0.3668457039
H    3.5439726708   0.7483942994   1.4769958576
H    1.7721545505   0.6711206984  -1.0177583297
H    4.5885630184  -1.3150179488  -0.7763745731
H    6.1689013700  -0.5954855266  -0.6299084892
H    5.2084528953  -0.8564859282   0.8172046987
H    3.9542417504   2.1350129667  -2.0721529863
H    3.6519150830   0.4150240826  -2.3264015667
H    5.2809511110   1.0531688780  -2.4368110586
H    6.6073739742   1.6461202125  -0.4068289858
H    5.8574833979   1.6827344425   1.1845951805
H    5.4076296197   2.8732336505  -0.0362089094
H    2.9412735771   2.8346556675  -0.3142021908
H    2.5214837314  -1.6175006283   1.9818431027
H   -0.0953532208  -0.3160718961  -1.3700773897
H   -0.7770050848   1.2855313057   2.5610349050
H    2.2905915528  -3.8232583761  -1.5126920961
H   -2.4760767640  -0.5061652797  -1.7002969343
H   -3.1875788135   1.0627897252   2.2214710148
H   -4.9861467524   1.9635702576   1.0197291124
H   -4.3506689599  -1.7496057666  -1.0274691731
H   -7.4037983331   1.7268989586   0.6904078953
H   -6.7670230480  -1.9659974811  -1.3774902075
H   -8.3153917371  -0.2350142631  -0.5156848468
*