! 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   -0.1177618550  -2.1924582730  -0.8269782131
O   -2.2271210269   2.3159030926   1.4114772626
O   -0.9316731257  -2.0490897395  -2.9016904202
O    1.0501863815   0.3366087464  -1.8488072562
N   -0.6197235466   0.3633755380  -0.3282573379
N    1.4452463413   1.4259483044   0.0951061212
N    3.3552002740   2.1203594228   0.9486481390
C   -1.4741379859  -0.3301162590  -1.2890514296
C   -1.9812704179   0.5507662889  -2.4265117645
C   -0.9997232085   0.2362330298   1.0818252384
C   -0.8020167594  -1.6041195033  -1.7884284083
C    0.6161999402   0.6700364233  -0.7631025173
C   -2.7353899744   1.7752208876  -1.9338112405
C   -2.2498351522   0.9628131208   1.4077532651
C    0.6624719659  -3.3547821065  -1.1421137219
C    1.5487678237  -3.6551473306   0.0445187260
C   -3.4985239806   0.5258106997   1.6976002386
C    2.4997778047  -2.5123141356   0.4058261468
C    1.1426126107   2.5033369000   0.9028864880
C    2.7989841465   1.2564820142   0.1565124375
C   -4.3001816532   1.6917444143   1.8890248850
C   -3.4756533332   2.7457488946   1.6977673649
C    2.3314394685   2.9105713641   1.4111801545
C    3.4310125413  -2.8965376466   1.5094619691
C    4.7551310084  -2.9297384532   1.4166615559
H   -2.3529560213  -0.6622170888  -0.7261416396
H   -1.1621480921   0.8528881601  -3.0795721205
H   -2.6509315381  -0.0592674114  -3.0336109230
H   -0.1798217391   0.5542770169   1.7230686741
H   -1.1600452791  -0.8201697711   1.3041680807
H   -3.1517926993   2.3216074457  -2.7794962023
H   -3.5659003647   1.5016153147  -1.2803404976
H   -2.0916286881   2.4654235024  -1.3896378104
H    1.2638405483  -3.1641114067  -2.0332998359
H   -0.0021973333  -4.1946321599  -1.3522826620
H    2.1271742502  -4.5455056508  -0.2128740622
H    0.9375807470  -3.9228430690   0.9107336400
H   -3.8116238879  -0.5040989106   1.7638061177
H    1.9145392697  -1.6471950481   0.7324348786
H    3.0674487116  -2.2037794265  -0.4768178085
H    0.1497576948   2.9008186159   1.0154856021
H    3.3105579198   0.4797493882  -0.3892802766
H   -5.3486839553   1.7346295415   2.1342720582
H   -3.6226361869   3.8129464933   1.7379972114
H    2.5084179935   3.7367080782   2.0806331083
H    2.9616027286  -3.1730486362   2.4501555943
H    5.3727527918  -3.2202875843   2.2568804261
H    5.2729217986  -2.6624810876   0.5021435488
*