! 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    2.5731256561   1.4975669896  -0.9413504593
O   -2.1145882263   1.8866969957   0.0559243124
O   -0.3594408401   0.4208089169   1.5465069526
O    5.8212919409  -0.9080199558   1.0598381228
O   -3.1151337070  -2.2967945036  -1.4694062752
O    1.6651171342  -2.8167730542   0.2639988749
O   -5.1642110404  -0.5605902876   2.3214085522
O    1.4222047746   1.7561136275   1.6522933761
N    4.1845644943   0.3216411834   0.0363583986
N   -2.6091601834  -0.1841618642  -0.7580424985
N    2.0827939296  -0.6657282939  -0.3966254829
N   -3.6386190739   0.7029921891   1.1733887639
C    0.2174638866   1.6278747770  -0.3837016985
C    1.2675787791   1.7294388381  -1.3001198103
C   -1.0642264503   1.9280179220  -0.8360034950
C    1.0454695447   2.1184007930  -2.6064680624
C   -1.3013040745   2.3483225094  -2.1316463907
C   -0.2396613206   2.4452672042  -3.0127675597
C    0.4960389546   1.2831700775   1.0366316106
C    2.9468802384   0.3200136622  -0.4045769504
C   -2.8104378916   0.7353326665   0.1530227100
C    4.5866857564  -0.8145725524   0.5922360217
C   -3.2861938029  -1.3134420914  -0.5968367650
C    2.4939840767  -1.7876805255   0.1841104983
C   -4.3121079002  -0.4311903409   1.3156080606
C    3.7664883454  -1.9291585274   0.7143856016
C   -4.1678208002  -1.5120118564   0.4537947470
C    6.6900635476   0.2170114619   0.9512903869
C   -2.3566150705  -2.0393094708  -2.6496648049
C    0.3682007823  -2.7008000313  -0.3196802711
C   -5.3282910421   0.5226451899   3.2330273636
H    1.8761981921   2.1780525793  -3.2964135856
H   -2.3069560368   2.5960851221  -2.4424523893
H   -0.4129128947   2.7665162990  -4.0302872094
H    4.1004984479  -2.8428028420   1.1835806125
H   -4.7173192548  -2.4325448559   0.5849577092
H   -0.1550823771   0.2590390377   2.4818332243
H    6.8615181420   0.4957682458  -0.0878165295
H    6.3060634617   1.0780686270   1.4970606944
H    7.6305399107  -0.0960975822   1.3958977282
H   -1.3620277092  -1.6563290442  -2.4299122904
H   -2.2732443028  -2.9941719346  -3.1609231453
H   -2.8686311919  -1.3277401977  -3.2979157814
H    0.4347033096  -2.6161103521  -1.4040408596
H   -0.1517267536  -3.6201699787  -0.0649641262
H   -0.1778816824  -1.8482431371   0.0800215141
H   -6.0615294802   0.1844193209   3.9599257223
H   -4.3981620940   0.7607000101   3.7480490554
H   -5.7040175054   1.4164765031   2.7362429456
*