! 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    2.2496160711   0.6421518122  -1.3733538699
O   -2.2799379119   1.5630877450   0.0708122547
O   -0.6242705909  -0.2494050867   1.2834562987
O    5.5353634424  -1.8803006848   0.3940898385
O   -3.0810150121  -2.2133935354  -2.3703576889
O    2.8328099070   0.8796692424   3.0836696866
O   -5.7543512439  -1.0593101766   1.2464760465
O    0.5000179716  -1.3010711531  -0.3305801970
N    3.8768385749  -0.6001294370  -0.5187284142
N   -2.6495314620  -0.3008602840  -1.1925579041
N    2.5739524364   0.7881987682   0.8819397268
N   -3.9967920195   0.2826402741   0.6582274989
C   -0.0165574162   1.0037580284  -0.5984393412
C    1.1202489355   1.4186301384  -1.2960088360
C   -1.1346797075   1.8396851802  -0.6363658666
C    1.1499623013   2.6134856678  -1.9908988289
C   -1.1282284672   3.0261455932  -1.3471876534
C    0.0187139035   3.4111751347  -2.0196597716
C   -0.0144430270  -0.3026594201   0.1118717249
C    2.9161173875   0.2670140616  -0.2653770046
C   -2.9975998111   0.4522202393  -0.1780311661
C    4.5490147686  -1.0130802604   0.5416567088
C   -3.3862794304  -1.3910294949  -1.3799421192
C    3.2461066609   0.3427950032   1.9453773221
C   -4.7285933664  -0.8046504474   0.4498799715
C    4.2682071080  -0.5820153918   1.8387167767
C   -4.4687207056  -1.7068057183  -0.5741787676
C    5.8639734500  -2.3380982883  -0.9159557899
C   -1.9522603725  -1.9121455625  -3.1895097515
C    3.4415123000   0.4558477477   4.2973571681
C   -6.0365694755  -0.1637215890   2.3188313164
H    2.0519050536   2.9092827300  -2.5089840788
H   -2.0162547496   3.6431805660  -1.3661749375
H    0.0310907738   4.3412772267  -2.5702785320
H    4.8305528089  -0.9581106791   2.6794719620
H   -5.0654830316  -2.5937572580  -0.7274232748
H   -0.6176759415  -1.1249523080   1.7021111243
H    6.6962781256  -3.0237132582  -0.7852248500
H    5.0319758316  -2.8680851990  -1.3779771011
H    6.1736442571  -1.5182419924  -1.5628499561
H   -2.0926893544  -0.9835228794  -3.7413330001
H   -1.0360090026  -1.8467656576  -2.6043525578
H   -1.8726318701  -2.7366136220  -3.8923925254
H    2.9439827346   1.0029736591   5.0929213034
H    3.3017636500  -0.6137091906   4.4612543597
H    4.5063072216   0.6922863550   4.3166481251
H   -6.2873088290   0.8329159905   1.9573495093
H   -6.8972805496  -0.5839320284   2.8316592429
H   -5.2031768434  -0.0947797663   3.0170633858
*