! 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   -3.5765164869  -1.1613492819  -1.5484774692
O   -1.0411560044  -1.0529100011  -0.5628042423
N   -2.0839232462   0.9875673674  -0.1116719325
N   -2.4026195351   1.4319008892  -1.3344934186
N   -2.0830483800   3.1524427773   0.0645638289
C   -4.5996685965  -0.7420725278   0.6570655144
C   -3.3512435958  -1.1585782068  -0.1595754401
C   -2.0448551568  -0.4274806542   0.1894741779
C   -4.2757270074  -0.7560788735   2.1519078855
C   -5.1726692468   0.6238517497   0.2709707510
C   -5.6752234318  -1.8000062664   0.3864681199
C    0.2742862305  -0.7947984388  -0.3246787970
C   -1.9006135782   2.0262472406   0.7074712595
C    1.1612773747  -1.3185321300  -1.2616172114
C    0.7672947889  -0.0857375459   0.7631758448
C   -2.3904996564   2.7297718707  -1.1770893498
C    3.0396377255  -0.4163716244  -0.0289648276
C    2.5218034849  -1.1362462920  -1.1083141705
C    2.1370976451   0.0995843669   0.8961073870
C    4.4933338097  -0.2140999077   0.1242548184
C    5.0039927441   1.0101859001   0.5593196345
C    5.3909873891  -1.2436895504  -0.1644804873
C    6.3709731959   1.1993228425   0.7002936472
C    6.7576984788  -1.0549312590  -0.0223710824
C    7.2538623315   0.1677116100   0.4100685736
H   -3.1493146435  -2.2002322581   0.1152258840
H   -1.8560293986  -0.5165894395   1.2619788168
H   -3.6187467794   0.0631433372   2.4515294213
H   -5.1920366873  -0.6495290423   2.7347902524
H   -3.8035097096  -1.6930387972   2.4568871193
H   -5.3797032128   0.7020038341  -0.7973522966
H   -4.5361986279   1.4607797124   0.5584485424
H   -6.1238209992   0.7732364247   0.7854467860
H   -5.9697699058  -1.8226499947  -0.6629777987
H   -6.5704197118  -1.5888725260   0.9739474807
H   -5.3321827889  -2.8007520991   0.6595907544
H   -3.5440373652  -0.2501142944  -1.8715907360
H   -1.6462583449   1.9230452050   1.7507750560
H    0.7780675468  -1.8661195564  -2.1131020192
H    0.1259358993   0.3112772054   1.5366296062
H   -2.6089097313   3.4000922386  -1.9929392220
H    3.1877342267  -1.5428099609  -1.8588463823
H    2.4986617027   0.6430154848   1.7597683521
H    4.3296847824   1.8306012109   0.7716845246
H    5.0193631993  -2.2088751057  -0.4855365601
H    6.7468565109   2.1583355423   1.0320679177
H    7.4359643837  -1.8682325676  -0.2449389110
H    8.3200656167   0.3152177219   0.5200180372
*