! 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    0.3800181462  -0.7045174301   0.4181699887
O   -3.4570530433   0.1617712587   0.2681593495
O   -1.0196101365  -0.6986083921   2.1609169478
O    0.2471814246   1.2441370074  -2.3215563425
N   -0.5158985536   1.7834516961  -0.2408863068
N    1.7764966179   1.8003187736  -0.7507470252
N    3.9463255542   1.4490918937  -0.6064586678
C   -0.3140540905   1.4027539555   1.1612841393
C   -1.2270297280   2.1400931884   2.1300805708
C   -1.8960863023   1.7370287327  -0.7282783295
C   -0.3943783891  -0.1173963456   1.3100368317
C    0.4480447581   1.5686350625  -1.1714343832
C   -1.0678185435   3.6497000610   2.0531718657
C   -2.5143874781   0.3820881762  -0.6837893722
C    0.4314660330  -2.1373766962   0.3722109616
C    1.2811290700  -2.5162141821  -0.8202268318
C   -2.3171373715  -0.7558531238  -1.3954711746
C    1.3607296141  -4.0327551999  -0.9990757224
C    2.2738615268   2.7814731597   0.0804940435
C    2.8358375870   1.0361031325  -1.1379508148
C   -3.1876814167  -1.7389916654  -0.8387819069
C   -3.8516611271  -1.1238747605   0.1667575129
C    3.6077326651   2.5462470894   0.1483099031
C    2.0523862825  -4.7137305244   0.1389172736
C    1.5009942014  -5.6238683950   0.9327816756
H    0.7087233925   1.6562471757   1.4484538532
H   -2.2719554455   1.8590413558   1.9952328465
H   -0.9567525799   1.8068672828   3.1327864683
H   -1.9084155676   2.1269571079  -1.7432110772
H   -2.4903523611   2.4324020084  -0.1358779616
H   -0.0373359143   3.9529894898   2.2464109088
H   -1.3578052709   4.0556157324   1.0836094368
H   -1.6929919934   4.1318359552   2.8042078143
H   -0.5812000255  -2.5365872201   0.2726359793
H    0.8563816313  -2.5152567342   1.3044884863
H    2.2890336847  -2.1083650483  -0.7006810609
H    0.8587162504  -2.0701385888  -1.7242423473
H   -1.6278558564  -0.8833416399  -2.2141378663
H    1.9092742280  -4.2327396220  -1.9236100001
H    0.3580667716  -4.4479759448  -1.1332249492
H    1.6634453659   3.5639743387   0.4976121290
H    2.7254493441   0.1886438840  -1.7950093184
H   -3.3023337703  -2.7644935891  -1.1497192276
H   -4.6075070804  -1.4544562950   0.8606150697
H    4.3457554989   3.1132332291   0.6917467794
H    3.0835249734  -4.4160221493   0.3133181998
H    2.0561839649  -6.0808647399   1.7419430251
H    0.4755418124  -5.9503060929   0.8010986697
*