! 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   -4.5656459375   0.4757672431  -0.3934392107
O   -1.2501278185  -0.7026452070  -0.5916503885
N   -2.1214722274   1.4484373056  -0.5806105216
N   -2.2528995394   2.5504397025   0.1613653626
N   -2.1265923518   3.0742726443  -2.0154412468
C   -3.9741796706  -1.5632212975   0.8387798786
C   -3.5832444340  -0.5169191449  -0.2317035260
C   -2.1944810874   0.1284248741   0.0117016729
C   -5.2318104913  -2.2879131509   0.3528362562
C   -2.8650426996  -2.5993069238   1.0322685496
C   -4.2682807459  -0.8982444525   2.1865449548
C    0.0761863941  -0.5503881026  -0.3206197268
C   -2.0618294987   1.7725628121  -1.8721859990
C    0.6125262674   0.4304271809   0.5039065900
C    0.9202511538  -1.4647196163  -0.9440596049
C   -2.2465309048   3.4956636400  -0.7425754353
C    2.8523838191  -0.4003044586   0.0560634238
C    1.9878857588   0.4934480011   0.6822402440
C    2.2864987627  -1.3862977677  -0.7564689634
C    4.3142015022  -0.2978260362   0.2294302478
C    5.1793340638  -0.5747874529  -0.8312142123
C    4.8676524890   0.0902670305   1.4512543066
C    6.5530885000  -0.4650991036  -0.6757584277
C    6.2411711137   0.2027347722   1.6059234038
C    7.0905944768  -0.0740227215   0.5430413363
H   -3.5197454780  -1.0248587704  -1.2001283357
H   -1.9997891497   0.2690618381   1.0800047299
H   -6.0711167783  -1.6074358598   0.2087571234
H   -5.0515735349  -2.8023890122  -0.5935839380
H   -5.5405856385  -3.0398638707   1.0804434464
H   -1.9665962130  -2.1826188659   1.4901536649
H   -2.5787552979  -3.0733695470   0.0926278844
H   -3.2202291451  -3.3855172322   1.7004118687
H   -5.1257101040  -0.2222876496   2.1516505909
H   -3.4155857582  -0.3401805620   2.5788607483
H   -4.5126823610  -1.6601998252   2.9280364981
H   -4.7667879475   0.8765373669   0.4584586160
H   -1.9620489208   1.0513231885  -2.6674726461
H   -0.0012807472   1.1671690739   1.0029863304
H    0.5016548723  -2.2399822465  -1.5730754063
H   -2.3262962564   4.5360474026  -0.4705729254
H    2.3837951175   1.2841040214   1.3066459405
H    2.9174607694  -2.1197063530  -1.2419979316
H    4.7780542218  -0.8579975358  -1.7962098168
H    4.2221839139   0.2905567740   2.2972310535
H    7.2043067198  -0.6762687242  -1.5138338786
H    6.6483527645   0.5018974727   2.5628222057
H    8.1621241127   0.0148325981   0.6632909663
*