! 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   -0.1009479453  -1.1043522269   0.3508277901
O   -3.7753909708   0.4741926201  -0.0165092242
O   -1.7666151926  -1.0390383467   1.8424195573
O    0.3242905618   1.1965340374  -2.1279306261
N   -0.5573636910   1.5837991941  -0.0601639260
N    1.7551614879   1.3627433348  -0.3833027622
N    3.8820260306   0.8293066546  -0.1790406867
C   -0.5528586354   0.9932021767   1.2826060824
C   -1.4171443369   1.7484879008   2.2806267008
C   -1.8712506460   1.8433671161  -0.6503712914
C   -0.9099626716  -0.4923591931   1.1948099786
C    0.4542709998   1.3493360792  -0.9332282538
C   -1.0031901955   3.2029445253   2.4346162709
C   -2.7107820106   0.6283762989  -0.8438708202
C   -0.2774768202  -2.5073996286   0.0998393536
C    0.9421700233  -3.0061695800  -0.6378877973
C   -2.6359590049  -0.4314068698  -1.6872201691
C    2.2160379343  -2.9870204227   0.2076606418
C    2.2669526390   2.1765237006   0.6058561480
C    2.7805922676   0.5778557117  -0.8200369236
C   -3.7186030875  -1.2959826891  -1.3483379609
C   -4.3714473374  -0.6948973325  -0.3271653120
C    3.5740369130   1.8310083680   0.7095681839
C    3.3774656549  -3.5764844795  -0.5256311786
C    4.4980479293  -2.9306211432  -0.8267826235
H    0.4670292051   1.0177165067   1.6717472580
H   -2.4763661154   1.6775475105   2.0323972619
H   -1.3026598226   1.2442155743   3.2410987106
H   -1.7195861788   2.3559605504  -1.5977617396
H   -2.3968567705   2.5522048122  -0.0107202041
H   -1.6092766749   3.6865318674   3.2002690612
H    0.0398874658   3.2902598933   2.7433742517
H   -1.1281493251   3.7763704026   1.5154062101
H   -1.1814586584  -2.6453999106  -0.4970830944
H   -0.4054892930  -3.0433157924   1.0424313726
H    1.0845121444  -2.4309279329  -1.5570236424
H    0.7273943664  -4.0317138022  -0.9494278931
H   -1.8941464732  -0.5825873905  -2.4541432613
H    2.0342021775  -3.5668792855   1.1190854918
H    2.4555198158  -1.9696375686   0.5247609932
H    1.6869219579   2.9372713219   1.0996056529
H    2.6542891178  -0.1548107159  -1.6013625574
H   -3.9744894288  -2.2374931200  -1.8061527507
H   -5.2432940452  -0.9617098284   0.2479978285
H    4.3136678437   2.2540875857   1.3700449983
H    3.2680510154  -4.6131373567  -0.8342098454
H    5.3021581525  -3.4161665626  -1.3647759385
H    4.6575791677  -1.8963269169  -0.5423961190
*