! 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   -0.4724154168  -1.7569675075   1.1271778135
O   -3.0694237363  -0.1589609076  -0.0047672407
O   -0.2142438566  -0.8461901481  -0.9040930664
O   -0.1534210868   2.3000661747  -2.0702905664
N   -0.4961110267   1.6634621597   0.0916122328
N    1.6580501504   1.7103484339  -0.8382411476
N    3.7010199360   1.9368147626  -0.0476018802
C   -0.1438183823   0.5865407042   1.0161206999
C   -0.8227696528   0.7024317812   2.3784635399
C   -1.9217669065   1.9781253957  -0.0568676013
C   -0.3077180534  -0.7527642186   0.2940467579
C    0.2629032669   1.8947884360  -1.0086673438
C   -0.5215122531   2.0233399472   3.0684409700
C   -2.7090537259   0.9217344826  -0.7425206545
C   -0.4771676906  -3.1090335841   0.6335080395
C    0.3692231125  -3.9620534450   1.5522443281
C   -3.1194361840   0.7553277439  -2.0213996499
C    1.8132847764  -3.4701251688   1.6883565557
C    2.4958909532   1.1307878335  -1.7611890959
C    2.4437292807   2.1827114241   0.1713991671
C   -3.7654813394  -0.5170717778  -2.0771938444
C   -3.6961945096  -1.0279783752  -0.8275076704
C    3.7439197297   1.2691982779  -1.2465401136
C    2.4858795247  -3.2729330480   0.3671299757
C    2.9712848022  -2.1166053207  -0.0696095158
H    0.9272973871   0.6444692697   1.2263927066
H   -1.8989583016   0.5389952446   2.3109905724
H   -0.4357734490  -0.1066294230   2.9969696337
H   -2.0101759358   2.9086579349  -0.6116218586
H   -2.3300411457   2.1805231145   0.9324840640
H   -0.9483752289   2.0268536169   4.0708628754
H    0.5536170839   2.1801574783   3.1706375208
H   -0.9327795817   2.8836360862   2.5398671338
H   -0.0978860470  -3.1404493864  -0.3868398236
H   -1.5131786019  -3.4512868723   0.6215272354
H    0.3552429307  -4.9744320470   1.1405641522
H   -0.0876074935  -4.0242240478   2.5422843835
H   -2.9706281760   1.4478819481  -2.8334711784
H    2.3663299318  -4.2106850080   2.2730120448
H    1.8431339529  -2.5403453917   2.2609872043
H    2.1320242780   0.6641702976  -2.6601735456
H    2.0460876091   2.7319933799   1.0108920952
H   -4.2189557335  -0.9836047441  -2.9364289918
H   -4.0483130842  -1.9464353018  -0.3864620935
H    4.6724891911   0.9204219735  -1.6680834851
H    2.5513831666  -4.1489689731  -0.2736867412
H    3.4383400418  -2.0223916121  -1.0412864248
H    2.9297931275  -1.2167822779   0.5343564838
*