! 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    1.0282090439  -1.4704685041   0.8347947881
O   -2.4681194411  -0.6439882892   0.2554329617
O    0.4103098156  -0.5791385415  -1.1199832775
O   -0.5485367514   2.5063851160  -2.1145542116
N   -0.3475796081   1.7542818990   0.0268894090
N    1.5371898077   2.3543583545  -1.2410048199
N    3.5408899411   2.2574467428  -2.1491835012
C    0.4366746046   0.8211504002   0.8339886884
C   -0.0542798975   0.6898392183   2.2741526732
C   -1.8087833956   1.6912907270   0.1262563388
C    0.5906488744  -0.4943663496   0.0699753612
C    0.1287946825   2.1971430122  -1.1597331043
C   -0.0395750437   2.0162736396   3.0180723251
C   -2.4252549719   0.4884067115  -0.4906467386
C    1.3076494958  -2.7509783842   0.2352265794
C    0.0571919485  -3.5844066722   0.0563663381
C   -2.9717520867   0.2529638188  -1.7074371964
C   -0.7117922338  -3.8393451074   1.3553716650
C    2.3930522361   2.9756286340  -0.3570324264
C    2.2864105402   1.9515321030  -2.3021208382
C   -3.3725828043  -1.1177353745  -1.7122799207
C   -3.0392423891  -1.6094472280  -0.4968257874
C    3.6162134050   2.9057324322  -0.9414681183
C    0.0947617614  -4.6148271014   2.3467342399
C    0.5431854583  -4.1402394879   3.5030646137
H    1.4576381400   1.2028522029   0.9169344294
H   -1.0393547103   0.2250436980   2.3264129386
H    0.6247667590   0.0042798373   2.7791039111
H   -2.2184389261   2.5814736194  -0.3446009132
H   -2.0835803683   1.7606244195   1.1774367081
H   -0.2849529017   1.8595907102   4.0681521739
H    0.9481270454   2.4790483338   2.9768789100
H   -0.7569887211   2.7364028864   2.6234251224
H    1.9972163126  -3.2265763387   0.9308257258
H    1.8278156983  -2.6142683248  -0.7134283625
H    0.3758482725  -4.5371078988  -0.3761823416
H   -0.6035589685  -3.1243347827  -0.6812116403
H   -3.0729514961   0.9678724259  -2.5081299873
H   -1.6162779625  -4.4018630250   1.1070349481
H   -1.0425484104  -2.8952281104   1.7955247114
H    2.0618214066   3.4364627630   0.5584792714
H    1.8601644422   1.4264710507  -3.1418958727
H   -3.8503494709  -1.6606910528  -2.5116223778
H   -3.1630340925  -2.5763235055  -0.0351550318
H    4.5463396323   3.2951135203  -0.5602100479
H    0.3424782384  -5.6353743567   2.0652026967
H    1.1388468159  -4.7476831624   4.1728436022
H    0.3321009565  -3.1262448086   3.8240735620
*