! 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   -3.5802282330  -1.2891346507  -1.3958231324
O   -1.0412554287  -1.0872846958  -0.4502717661
N   -2.1029179964   0.9767919727  -0.2180428508
N   -2.0872442556   1.9971327842   0.6478343660
N   -2.2903971805   2.7528894664  -1.4522128693
C   -4.6091244846  -0.7013773270   0.6944614561
C   -3.3319473906  -1.1959310366  -0.0144815592
C   -2.0458835882  -0.3943887303   0.2435198777
C   -5.6574901727  -1.8112031711   0.5494235889
C   -4.3290202795  -0.4957088843   2.1838920048
C   -5.1900797822   0.5848484742   0.1006724358
C    0.2752465649  -0.8009908501  -0.2496086352
C   -2.2252774117   1.4434949910  -1.4645543849
C    1.1668667291  -1.5282248626  -1.0334415935
C    0.7583943019   0.1298317676   0.6609045724
C   -2.2084880755   3.0358547991  -0.1367368682
C    3.0379548491  -0.3885990805  -0.0030460322
C    2.5270853068  -1.3249926780  -0.9051328294
C    2.1288302967   0.3262515941   0.7713079841
C    4.4916381413  -0.1646579927   0.1184817474
C    5.0054580160   1.1232391068   0.2824420310
C    5.3865051796  -1.2351922855   0.0666439465
C    6.3721017954   1.3341156045   0.3911919574
C    6.7531254984  -1.0243605309   0.1759756242
C    7.2520551576   0.2612515290   0.3384489014
H   -3.1138867035  -2.1877883237   0.4077832674
H   -1.8399906948  -0.3530341768   1.3153415043
H   -5.3003931227  -2.7574405202   0.9623739352
H   -6.5686938134  -1.5424792867   1.0865096215
H   -5.9309221462  -1.9833598613  -0.4916551897
H   -5.2622480102  -0.3018702071   2.7155083959
H   -3.6735832154   0.3554352010   2.3744494674
H   -3.8745179475  -1.3794211137   2.6382365637
H   -4.5732568207   1.4628468438   0.2887269869
H   -6.1594127624   0.7857984332   0.5617280226
H   -5.3564818766   0.5069704128  -0.9737418374
H   -2.9248426124  -1.8740665505  -1.7901648774
H   -2.2473040650   0.8183784418  -2.3409148029
H    0.7885993743  -2.2496111270  -1.7464276497
H    0.1036382366   0.7101775734   1.2953455780
H   -2.2309277292   4.0403954348   0.2550180723
H    3.1996633464  -1.8916583703  -1.5364807827
H    2.4856207746   1.0466784093   1.4963620909
H    4.3340004234   1.9727057454   0.3035207218
H    5.0124694801  -2.2459032195  -0.0407554301
H    6.7503400771   2.3413479353   0.5073611274
H    7.4293021078  -1.8685833230   0.1416265718
H    8.3181647640   0.4257319707   0.4223449666
*