! 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   -3.5948093463  -1.0069366653  -1.5294003703
O   -1.0357128964  -0.9296958405  -0.7163854793
N   -2.1502421077   1.0203861920  -0.0728451974
N   -2.0027392675   1.8731679702   0.9498543343
N   -2.4955496271   2.9847828109  -0.9325859944
C   -4.5071643554  -0.9217846754   0.7613815666
C   -3.3003213239  -1.1995622964  -0.1668939257
C   -2.0263594290  -0.4095282861   0.1309606132
C   -5.5908227291  -1.9480275900   0.4048884319
C   -4.0938593832  -1.1470060253   2.2169510456
C   -5.1069742135   0.4766024350   0.6023890787
C    0.2817489083  -0.7046041657  -0.4538452392
C   -2.4445987452   1.7001524021  -1.1864841115
C    0.7688223270   0.0300163925   0.6200573131
C    1.1764181781  -1.2804955827  -1.3525082771
C   -2.2227451853   3.0314878189   0.3870063509
C    3.0520733743  -0.3866248264  -0.1054957370
C    2.1396042181   0.1800516801   0.7802091424
C    2.5374787441  -1.1232426064  -1.1758611521
C    4.5064683401  -0.2122226794   0.0776320036
C    5.3622102059  -0.1186167360  -1.0222245805
C    5.0639052198  -0.1329275448   1.3560523056
C    6.7284524662   0.0466779788  -0.8495469697
C    6.4292654105   0.0373093741   1.5289160076
C    7.2689354839   0.1267759761   0.4267671862
H   -3.0135289421  -2.2455197007   0.0197967115
H   -1.7634442736  -0.5440144065   1.1819693021
H   -6.4265631537  -1.8672687141   1.1014545800
H   -6.0046592350  -1.7909759770  -0.5939085309
H   -5.2168016423  -2.9731969366   0.4587989603
H   -3.6006252166  -2.1124811096   2.3539279565
H   -4.9717166434  -1.1369068991   2.8647978681
H   -3.4205497449  -0.3711068276   2.5853725358
H   -4.4763763655   1.2619922695   1.0176077312
H   -6.0559415389   0.5258997011   1.1401989234
H   -5.3161460809   0.7177470240  -0.4404434645
H   -4.2418669740  -1.6660794702  -1.7999142134
H   -2.5999000682   1.2409272050  -2.1475257024
H    0.1172054901   0.5094673936   1.3363511427
H    0.8006352889  -1.8629741133  -2.1840004387
H   -2.1772660407   3.9502876955   0.9498482754
H    2.4902705745   0.7780397254   1.6114932943
H    3.2071660468  -1.6027508759  -1.8782881937
H    4.9592395278  -0.1558490242  -2.0265824594
H    4.4296506488  -0.2224493195   2.2290866909
H    7.3712622289   0.1210491890  -1.7169192988
H    6.8380952958   0.0919616436   2.5293966815
H    8.3345341619   0.2572755636   0.5614125868
*