! 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    3.9381432178   0.2564140073   1.3503538787
O    1.3323138799   0.4246487288   0.5489766295
N    2.1952925942  -1.6322488834  -0.1427550664
N    2.5122359876  -2.2047581722   1.0253894292
N    2.0428486440  -3.7673100493  -0.5107867197
C    3.9240735243   1.7807663201  -0.5071727436
C    3.6450327909   0.3424320578  -0.0214463318
C    2.2330177115  -0.1892928418  -0.3186573607
C    3.6194426456   1.8857712913  -2.0024193113
C    3.1308380209   2.8491710829   0.2472075913
C    5.4206960528   2.0463530149  -0.3037606452
C   -0.0090414167   0.3536760563   0.3397681162
C    1.9248068049  -2.5773872096  -1.0447679559
C   -0.6216510397  -0.2714258311  -0.7388962423
C   -0.7929660315   0.9806319414   1.3051504674
C    2.4053540490  -3.4790993497   0.7532910529
C   -2.8081155562   0.3352596701   0.1281595989
C   -2.0074179326  -0.2782663761  -0.8300553718
C   -2.1695404650   0.9730395959   1.1946897052
C   -4.2802067062   0.3097221524   0.0281997602
C   -4.9478833648  -0.8410218141  -0.3950685898
C   -5.0390602450   1.4326491007   0.3634178910
C   -6.3323216851  -0.8692670175  -0.4764219939
C   -6.4232966972   1.4048112392   0.2807281056
C   -7.0762770245   0.2531477880  -0.1379563344
H    4.3122781169  -0.3077411672  -0.6088937591
H    1.9884203642  -0.0173688597  -1.3705555766
H    4.1239822494   1.1063001717  -2.5782786839
H    2.5515816544   1.8275406866  -2.2218310937
H    3.9638500320   2.8474558872  -2.3861314751
H    3.4764484903   3.8388220263  -0.0586494779
H    3.2682412590   2.7797516201   1.3262444219
H    2.0622059881   2.8067665481   0.0400885760
H    5.7003036498   2.0535323676   0.7496477687
H    5.6880031016   3.0202862827  -0.7178987249
H    6.0340789504   1.2963217253  -0.8090164660
H    3.7923109888  -0.6550505683   1.6407526380
H    1.6597197772  -2.3590927043  -2.0673526638
H   -0.0611022560  -0.7461589726  -1.5307789722
H   -0.3173695940   1.4667982415   2.1472492328
H    2.5949567343  -4.2335747863   1.4999753099
H   -2.4612334994  -0.7624327032  -1.6853628321
H   -2.7550150172   1.4533388813   1.9683206744
H   -4.3834132239  -1.7315189152  -0.6425138620
H   -4.5446728918   2.3441257809   0.6757892294
H   -6.8308066702  -1.7743961015  -0.7977845867
H   -6.9923720178   2.2881169688   0.5394014137
H   -8.1562444025   0.2305707835  -0.1995195291
*