! 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    0.3942706063  -0.7098939953   0.4644185120
O   -3.4327738697   0.1458058056   0.2441534498
O   -1.0458247360  -0.6552933914   2.1732885083
O    0.2998928780   1.1338873167  -2.3314539627
N   -0.4922026024   1.7531211359  -0.2835082091
N    1.8043132297   1.7637689656  -0.7629856334
N    3.5504503855   2.7902803522   0.1022571845
C   -0.3101945590   1.4175071502   1.1336165110
C   -1.2375238868   2.1829750051   2.0656240417
C   -1.8655591154   1.6910602570  -0.7900305999
C   -0.3952642955  -0.0980295608   1.3255844519
C    0.4838200768   1.5020711330  -1.1930073952
C   -1.0778634968   3.6898213387   1.9482235070
C   -2.4881221934   0.3396745105  -0.7114818863
C    0.4197966188  -2.1438676871   0.4357906944
C    1.2510697718  -2.5542653452  -0.7592513373
C   -2.2937919035  -0.8161512291  -1.3946391445
C    1.2965832379  -4.0747075190  -0.9164786520
C    2.9073744501   1.0277329803  -1.1305050555
C    2.2587154598   2.8187756450  -0.0270284937
C   -3.1674531206  -1.7827185247  -0.8144806181
C   -3.8299435247  -1.1411013983   0.1752914027
C    3.9652808681   1.6684197088  -0.5743290988
C    1.9877543236  -4.7510452577   0.2245956318
C    1.4277565001  -5.6369272960   1.0395895215
H    0.7077361716   1.6796101811   1.4286776261
H   -2.2799925534   1.8968683554   1.9224396619
H   -0.9827377909   1.8785928648   3.0814298788
H   -1.8606409014   2.0455659676  -1.8177114035
H   -2.4681692403   2.4069152553  -0.2316449594
H   -0.0508480589   3.9989989232   2.1488979831
H   -1.3531280351   4.0678935430   0.9632548434
H   -1.7149913161   4.1920027807   2.6754578897
H   -0.6001971901  -2.5266678793   0.3497021163
H    0.8458717733  -2.5168119308   1.3695250622
H    2.2681173438  -2.1657214860  -0.6545823676
H    0.8293085771  -2.1106906082  -1.6648182026
H   -1.6039138037  -0.9662649720  -2.2088730424
H    1.8287230978  -4.3016783719  -1.8442317379
H    0.2836425788  -4.4702961972  -1.0309003561
H    2.8373667134   0.1320923847  -1.7231258234
H    1.6050742605   3.5907535303   0.3475617347
H   -3.2843613884  -2.8154452875  -1.0997657331
H   -4.5867484737  -1.4525636585   0.8768845411
H    5.0042834806   1.3862109713  -0.6226471582
H    3.0256330346  -4.4688615205   0.3840636374
H    1.9825155015  -6.0898171453   1.8513481737
H    0.3955341305  -5.9472640205   0.9230449572
*