! 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   -4.5698600430   0.4337582471  -0.4104874010
O   -1.2442794488  -0.7273056096  -0.5587392278
N   -2.1427167363   1.4076178929  -0.7354761899
N   -2.2639300807   2.5733067137  -0.0952293084
N   -2.2028875994   2.8932852642  -2.3139500030
C   -3.9339941714  -1.4799023559   0.9889774526
C   -3.5733340561  -0.5307704248  -0.1779919013
C   -2.1878861266   0.1483292944  -0.0207742061
C   -5.1904404160  -2.2586414465   0.5918337072
C   -2.8092386107  -2.4821368889   1.2564394554
C   -4.2156423966  -0.6993802160   2.2763216322
C    0.0823976825  -0.5566601226  -0.2983837122
C   -2.1222032327   1.6109280532  -2.0527828184
C    0.9168621813  -1.5650868969  -0.7715559954
C    0.6264540209   0.5277831874   0.3778816467
C   -2.2907935072   3.4306984243  -1.0826962255
C    2.8553031856  -0.3938355469   0.0829797791
C    2.2826626255  -1.4816528528  -0.5799059639
C    2.0012220630   0.5971584587   0.5581920920
C    4.3158060153  -0.2905324208   0.2660804908
C    5.0809287539  -1.4125644519   0.5897371801
C    4.9650325180   0.9366064466   0.1171759279
C    6.4531981836  -1.3088763592   0.7644941205
C    6.3371330664   1.0398179004   0.2903828306
C    7.0872280704  -0.0823902105   0.6163861218
H   -3.5206295279  -1.1238614077  -1.0975143754
H   -1.9751049295   0.3907847344   1.0256958146
H   -5.4726322447  -2.9536082269   1.3844755364
H   -6.0424085404  -1.6020574019   0.4126872342
H   -5.0227074730  -2.8448680466  -0.3145752248
H   -2.5365701583  -3.0409674067   0.3601987530
H   -3.1408445827  -3.2046924067   2.0040858743
H   -1.9064397947  -2.0148506507   1.6529565993
H   -3.3671147670  -0.0925262187   2.5998206202
H   -4.4318367021  -1.3944895235   3.0889999135
H   -5.0867398702  -0.0448634292   2.1965180909
H   -4.7611890759   0.9073687365   0.4067472513
H   -2.0381207061   0.8193362412  -2.7801188546
H    0.4921957870  -2.4100089396  -1.2985046029
H    0.0183850657   1.3298628763   0.7721731189
H   -2.3727303895   4.4913022734  -0.9056062119
H    2.9110360086  -2.2697335624  -0.9747787014
H    2.4042120685   1.4456123146   1.0963556546
H    4.5998170840  -2.3730906897   0.7274398256
H    4.3971032420   1.8167112538  -0.1582838784
H    7.0272233637  -2.1885624029   1.0252895052
H    6.8212835267   1.9990611800   0.1616012229
H    8.1574661594  -0.0018018324   0.7530879137
*