! 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    0.6568751954  -0.5361056577   0.6688782926
O   -3.2752123122   0.0180728929   0.2716622768
O   -0.9141353541  -0.4063940164   2.2530521112
O    0.4158732164   0.9670901791  -2.3669654309
N   -0.4205166074   1.7524450122  -0.3966669350
N    1.8781943648   1.8329422120  -0.8751638397
N    4.0608327756   1.6327634987  -0.6550724177
C   -0.2227175516   1.5967955859   1.0510032123
C   -1.2019111391   2.4192074006   1.8791367118
C   -1.7849677456   1.5463247068  -0.8881811950
C   -0.2289322055   0.1077540446   1.4062550414
C    0.5742829190   1.4634651478  -1.2731372837
C   -0.7175185138   2.6269428334   3.3070629619
C   -2.3118950767   0.1693198525  -0.6724260823
C    0.7047445913  -1.9694489036   0.7287080042
C    1.5302242591  -2.4446483440  -0.4464317488
C   -2.0126981074  -1.0400448997  -1.2101602765
C    1.5051076962  -3.9694873424  -0.5672946974
C    2.3019620556   2.9469108031  -0.1812257671
C    2.9863161870   1.0843888945  -1.1356310984
C   -2.8375409029  -1.9950962994  -0.5456984067
C   -3.5792721446  -1.2943130571   0.3422832278
C    3.6453883206   2.8019849186  -0.0648727806
C    0.1497148843  -4.4869178851  -0.9323282480
C   -0.5892825417  -5.2936670113  -0.1802267975
H    0.7794377038   1.9498236814   1.3005922379
H   -1.3074798019   3.3953191760   1.4017283445
H   -2.1930877083   1.9648318673   1.8892214260
H   -1.8046109534   1.8006285000  -1.9452061622
H   -2.4337133572   2.2691958717  -0.3954616666
H    0.2477892533   3.1352550242   3.3283600482
H   -1.4259800894   3.2467524728   3.8557619879
H   -0.6143017523   1.6899715711   3.8521264273
H   -0.3099712499  -2.3691567001   0.6847208325
H    1.1534847680  -2.2803070926   1.6751957275
H    2.5630163842  -2.1065642133  -0.3345046963
H    1.1465729218  -1.9997710688  -1.3697186662
H   -1.2872451955  -1.2307788309  -1.9839373568
H    1.8469779533  -4.4275117649   0.3648066015
H    2.2213681853  -4.2591185839  -1.3406967371
H    1.6406583471   3.7431854048   0.1151049678
H    2.9380337031   0.1481100057  -1.6680270782
H   -2.8658799065  -3.0603728835  -0.7064808326
H   -4.3371656647  -1.5779434883   1.0543894423
H    4.3390948749   3.4811046398   0.4034915710
H   -0.2456576496  -4.1477124454  -1.8869630973
H   -1.5677733398  -5.6287897212  -0.4997899775
H   -0.2425221390  -5.6525596040   0.7823236220
*