! 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    0.5378566658  -1.9682984357   0.2605501134
O   -2.6041767746   0.2117890842  -1.3930801901
O    0.1362190108  -0.8152613347  -1.6048797467
O   -0.1931463110   3.7748106925  -0.2149243824
N   -0.1260257955   1.5074844323  -0.0420919296
N    1.6604767112   2.7229384914  -0.9716177775
N    3.3054591854   2.2840485809  -2.3711624368
C    0.7022993879   0.3885827377   0.4027864720
C    0.6629791239   0.1991056271   1.9214949951
C   -1.5341972324   1.4832157871   0.3769498614
C    0.3948485449  -0.8573951571  -0.4255721677
C    0.3811088544   2.7169601266  -0.3693330458
C    1.0365860304   1.4680508329   2.6715527218
C   -2.2353260160   0.2648508120  -0.0893887239
C    0.3314023103  -3.2139226532  -0.4260424718
C    0.6310370300  -4.3516116153   0.5206266101
C   -2.5763895378  -0.8911085688   0.5301474500
C   -0.3687063587  -4.5512219674   1.6577673289
C    2.5825334316   3.7359884447  -0.8192027497
C    2.1513499729   1.8838929642  -1.9320164386
C   -3.1802454172  -1.7194052888  -0.4624469418
C   -3.1628377231  -0.9986771011  -1.6069236703
C    3.5895165093   3.4341227887  -1.6746311570
C   -0.3767850250  -3.4744958496   2.6961682289
C   -1.4693351058  -2.9506303384   3.2387423701
H    1.7427663758   0.6179710245   0.1587763487
H   -0.3071416287  -0.1721010177   2.2546450473
H    1.3824261494  -0.5803386588   2.1716800168
H   -2.0235696718   2.3694024534  -0.0218172493
H   -1.6155367287   1.5450438515   1.4637754513
H    1.0836644347   1.2685019612   3.7419234193
H    2.0177300497   1.8386757850   2.3682928918
H    0.3173011833   2.2766170974   2.5318335401
H    0.9936904255  -3.2629260268  -1.2925633585
H   -0.7004995260  -3.2602808866  -0.7833789274
H    1.6443596805  -4.2449580017   0.9178992183
H    0.6415224007  -5.2580409487  -0.0888824683
H   -2.3993095243  -1.1369541247   1.5645162722
H   -0.1104826396  -5.4954351795   2.1486562434
H   -1.3748590232  -4.6852274442   1.2507199072
H    2.4516566187   4.5405703655  -0.1164624659
H    1.6028350071   1.0278607334  -2.2902416581
H   -3.5711984033  -2.7158096704  -0.3369901006
H   -3.5111929237  -1.2003319301  -2.6070464347
H    4.5059337411   3.9798542532  -1.8285497134
H    0.5953748408  -3.1383089686   3.0465062204
H   -1.4119800080  -2.1996906977   4.0164312818
H   -2.4635605669  -3.2546027876   2.9305656171
*