! 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   -0.6294150620  -1.7911933044   1.1623280059
O   -2.6381673218   0.5055856452  -1.8020795019
O   -0.1827084925  -0.9051851409  -0.8461107240
O   -0.1330669525   2.2990391583  -1.9845861781
N   -0.4730280221   1.6161431147   0.1657439588
N    1.6755007390   1.6478613058  -0.7852057625
N    3.7012792346   1.0121524650  -1.3711082553
C   -0.1190421282   0.5253236391   1.0699797976
C   -0.7311367310   0.6550184790   2.4601071124
C   -1.9048998645   1.9127560129   0.0506305064
C   -0.3422520916  -0.8023038226   0.3454737401
C    0.2807807473   1.8640513175  -0.9325433340
C   -0.3634216205   1.9643565863   3.1406412873
C   -2.7006192505   0.7748447911  -0.4760955253
C   -0.6822018707  -3.1356134503   0.6517736746
C    0.6385108690  -3.8638361754   0.8043409235
C   -3.4588563350  -0.1633668162   0.1435910857
C    1.7948779143  -3.3350764742  -0.0403093212
C    2.5130975969   2.0296466092   0.2406463637
C    2.4504742760   1.0421724609  -1.7251349434
C   -3.8792031458  -1.0788833718  -0.8669564244
C   -3.3465973802  -0.6225649355  -2.0228894642
C    3.7515690766   1.6306379778  -0.1465540172
C    2.5266032551  -2.1241656031   0.4596879337
C    2.5202494967  -1.6211204098   1.6899551892
H    0.9624742989   0.5409532752   1.2255425285
H   -1.8142123695   0.5246003666   2.4445249355
H   -0.3405031675  -0.1681936013   3.0581293692
H   -2.0271925271   2.8056793068  -0.5592390976
H   -2.2820927263   2.1677412580   1.0390023781
H    0.7186776696   2.0988483176   3.1863782997
H   -0.7841111615   2.8363726559   2.6392880779
H   -0.7346519494   1.9701305172   4.1649738499
H   -1.0157064903  -3.1306925565  -0.3865960447
H   -1.4487726431  -3.6290068414   1.2473056274
H    0.4354089788  -4.8938942343   0.5014100478
H    0.9154962042  -3.9173586784   1.8602488216
H   -3.6876831352  -0.2056796272   1.1964381774
H    1.4465038374  -3.1418157741  -1.0579488298
H    2.5375846190  -4.1323684638  -0.1507598148
H    2.1738573289   2.5772184683   1.1040311098
H    2.0393755325   0.6327516763  -2.6339463713
H   -4.4953499074  -1.9547288801  -0.7450699798
H   -3.3964313500  -0.9704925918  -3.0422152998
H    4.6791308389   1.7644165011   0.3862504117
H    3.1617721050  -1.6457130675  -0.2798723198
H    3.1316594173  -0.7619222292   1.9365944961
H    1.9224768954  -2.0304960135   2.4955256384
*